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 2ho3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKLGVIGTG AISHHFIEAA HTSGEYQLVA IYSRKLETAA TFASRYQNIQ DATA SEQUENCE LFDQLEVFFK SSFDLVYIAS PNSLHFAQAK AALSAGKHVI LEKPAVSQPQ DATA SEQUENCE EWFDLIQTAE KNNCFIFEAA RNYHEKAFTT IKNFLADXQV LGADFNYAKY DATA SEQUENCE SSXXXXXXXX XXXXXXXXRF AGGALMDLGI YPLYAAVRLF GKANDATYHA DATA SEQUENCE QQLDNSIDLN GDGILFYPDY QVHIKAGKNI TSNLPCEIYT TDGTLTLNTI DATA SEQUENCE EHIRSAIFTD HQGNQVQLPI QQAPHTMTEE VAAFAHMIQQ PDLNLYQTWL DATA SEQUENCE YDAGSVHELL YTMRQTAGIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 L N 4.781 125.970 121.223 -0.057 0.000 2.360 2 L HA 0.334 4.674 4.340 -0.000 0.000 0.276 2 L C 0.018 176.959 176.870 0.118 0.000 1.121 2 L CA -0.126 54.710 54.840 -0.006 0.000 0.845 2 L CB 0.515 42.467 42.059 -0.178 0.000 1.143 2 L HN 0.609 nan 8.230 nan 0.000 0.452 3 K N 4.112 124.610 120.400 0.165 0.000 2.312 3 K HA 0.366 4.686 4.320 -0.000 0.000 0.287 3 K C -0.735 176.024 176.600 0.265 0.000 1.062 3 K CA -0.586 55.825 56.287 0.208 0.000 0.934 3 K CB 1.303 33.925 32.500 0.205 0.000 1.027 3 K HN 0.265 nan 8.250 nan 0.000 0.478 4 L N 2.178 123.531 121.223 0.217 0.000 2.313 4 L HA 0.495 4.835 4.340 -0.000 0.000 0.283 4 L C -0.228 176.575 176.870 -0.113 0.000 1.013 4 L CA 0.047 54.979 54.840 0.153 0.000 0.816 4 L CB 1.563 43.787 42.059 0.274 0.000 1.236 4 L HN 0.646 nan 8.230 nan 0.000 0.419 5 G N 4.069 112.526 108.800 -0.572 0.000 2.389 5 G HA2 0.619 4.579 3.960 -0.000 0.000 0.328 5 G HA3 0.619 4.579 3.960 -0.000 0.000 0.328 5 G C -1.526 173.281 174.900 -0.155 0.000 1.133 5 G CA -0.504 44.120 45.100 -0.793 0.000 0.891 5 G HN 0.529 nan 8.290 nan 0.000 0.485 6 V N 2.271 122.252 119.914 0.112 0.000 2.588 6 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 6 V C -0.316 175.781 176.094 0.004 0.000 1.042 6 V CA -0.551 61.807 62.300 0.098 0.000 0.877 6 V CB 1.634 33.511 31.823 0.090 0.000 0.996 6 V HN 0.620 nan 8.190 nan 0.000 0.425 7 I N 3.643 124.182 120.570 -0.053 0.000 2.404 7 I HA 0.818 4.988 4.170 -0.000 0.000 0.293 7 I C 0.486 176.490 176.117 -0.189 0.000 0.992 7 I CA -0.351 60.870 61.300 -0.131 0.000 1.149 7 I CB 1.891 39.852 38.000 -0.065 0.000 1.315 7 I HN 0.865 nan 8.210 nan 0.000 0.446 8 G N 2.983 111.646 108.800 -0.229 0.000 3.367 8 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 8 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 8 G C -0.115 174.519 174.900 -0.444 0.000 1.146 8 G CA -0.279 44.678 45.100 -0.240 0.000 0.913 8 G HN 0.788 nan 8.290 nan 0.000 0.554 9 T N 0.167 114.470 114.554 -0.418 0.000 3.174 9 T HA 0.601 4.951 4.350 -0.000 0.000 0.269 9 T C 1.320 175.958 174.700 -0.104 0.000 1.017 9 T CA 0.860 62.590 62.100 -0.616 0.000 0.899 9 T CB 0.916 69.548 68.868 -0.393 0.000 1.077 9 T HN 1.628 nan 8.240 nan 0.000 0.552 10 G N 0.456 109.229 108.800 -0.045 0.000 2.588 10 G HA2 0.534 4.494 3.960 -0.000 0.000 0.281 10 G HA3 0.534 4.494 3.960 -0.000 0.000 0.281 10 G C 1.188 176.172 174.900 0.141 0.000 1.236 10 G CA -0.375 44.769 45.100 0.073 0.000 0.969 10 G HN 0.306 nan 8.290 nan 0.000 0.504 11 A N -0.210 122.682 122.820 0.119 0.000 1.933 11 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 11 A C 2.329 179.885 177.584 -0.047 0.000 1.175 11 A CA 1.737 53.808 52.037 0.057 0.000 0.628 11 A CB -0.524 18.497 19.000 0.035 0.000 0.814 11 A HN 0.639 nan 8.150 nan 0.000 0.444 12 I N -0.105 120.527 120.570 0.104 0.000 2.264 12 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 12 I C 2.500 178.778 176.117 0.268 0.000 1.111 12 I CA 1.929 63.360 61.300 0.218 0.000 1.382 12 I CB -0.139 38.015 38.000 0.257 0.000 1.060 12 I HN 0.236 nan 8.210 nan 0.000 0.418 13 S N -0.435 115.424 115.700 0.264 0.000 2.368 13 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 13 S C 1.980 176.791 174.600 0.351 0.000 1.030 13 S CA 1.157 59.563 58.200 0.344 0.000 0.999 13 S CB -0.534 62.781 63.200 0.191 0.000 0.844 13 S HN 0.554 nan 8.310 nan 0.000 0.459 14 H N 0.972 120.245 119.070 0.338 0.000 2.319 14 H HA -0.071 4.484 4.556 -0.000 0.000 0.299 14 H C 2.194 177.577 175.328 0.092 0.000 1.092 14 H CA 1.731 57.859 56.048 0.134 0.000 1.302 14 H CB -0.677 29.016 29.762 -0.115 0.000 1.373 14 H HN 0.464 nan 8.280 nan 0.000 0.497 15 H N -0.622 118.591 119.070 0.240 0.000 2.387 15 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 15 H C 2.306 177.640 175.328 0.010 0.000 1.090 15 H CA 0.931 57.033 56.048 0.091 0.000 1.332 15 H CB -0.920 28.896 29.762 0.090 0.000 1.386 15 H HN 0.285 nan 8.280 nan 0.000 0.516 16 F N 1.171 121.112 119.950 -0.015 0.000 2.102 16 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 16 F C 2.403 178.049 175.800 -0.257 0.000 1.105 16 F CA 0.998 58.830 58.000 -0.281 0.000 1.239 16 F CB -0.512 38.000 39.000 -0.813 0.000 0.991 16 F HN -0.035 nan 8.300 nan 0.000 0.474 17 I N 0.405 120.966 120.570 -0.015 0.000 2.163 17 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 17 I C 2.284 178.324 176.117 -0.128 0.000 1.085 17 I CA 1.830 63.079 61.300 -0.084 0.000 1.347 17 I CB -0.591 37.410 38.000 0.001 0.000 1.044 17 I HN 0.220 nan 8.210 nan 0.000 0.408 18 E N 0.766 120.945 120.200 -0.035 0.000 2.058 18 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 18 E C 2.326 178.849 176.600 -0.129 0.000 0.997 18 E CA 1.540 57.917 56.400 -0.038 0.000 0.801 18 E CB -0.257 29.431 29.700 -0.021 0.000 0.746 18 E HN 0.551 nan 8.360 nan 0.000 0.450 19 A N 1.210 123.876 122.820 -0.256 0.000 1.898 19 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 19 A C 2.370 179.735 177.584 -0.365 0.000 1.181 19 A CA 1.534 53.389 52.037 -0.303 0.000 0.620 19 A CB -0.647 18.152 19.000 -0.333 0.000 0.819 19 A HN 0.295 nan 8.150 nan 0.000 0.442 20 A N -0.906 121.543 122.820 -0.618 0.000 1.883 20 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 20 A C 2.168 179.664 177.584 -0.147 0.000 1.186 20 A CA 1.855 53.496 52.037 -0.659 0.000 0.624 20 A CB -1.050 17.323 19.000 -1.046 0.000 0.822 20 A HN 0.771 nan 8.150 nan 0.000 0.444 21 H N -0.382 118.589 119.070 -0.165 0.000 2.321 21 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 21 H C 1.970 177.279 175.328 -0.031 0.000 1.087 21 H CA 2.051 58.068 56.048 -0.050 0.000 1.319 21 H CB -0.187 29.550 29.762 -0.041 0.000 1.379 21 H HN 0.415 nan 8.280 nan 0.000 0.501 22 T N 0.397 114.911 114.554 -0.067 0.000 2.833 22 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 22 T C 2.347 176.986 174.700 -0.102 0.000 1.054 22 T CA 1.563 63.609 62.100 -0.089 0.000 1.135 22 T CB -0.393 68.459 68.868 -0.027 0.000 0.869 22 T HN 0.571 nan 8.240 nan 0.000 0.466 23 S N 0.836 116.491 115.700 -0.075 0.000 2.419 23 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 23 S C 2.068 176.646 174.600 -0.038 0.000 1.019 23 S CA 1.435 59.617 58.200 -0.030 0.000 0.982 23 S CB -0.837 62.394 63.200 0.051 0.000 0.789 23 S HN 0.812 nan 8.310 nan 0.000 0.490 24 G N 0.564 109.319 108.800 -0.074 0.000 2.159 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 24 G C 0.593 175.471 174.900 -0.038 0.000 0.977 24 G CA 0.466 45.513 45.100 -0.087 0.000 0.652 24 G HN 0.575 nan 8.290 nan 0.000 0.531 25 E N -1.141 119.067 120.200 0.013 0.000 2.473 25 E HA 0.219 4.569 4.350 -0.000 0.000 0.204 25 E C 0.099 176.600 176.600 -0.166 0.000 0.994 25 E CA 0.275 56.621 56.400 -0.089 0.000 0.945 25 E CB 0.599 30.200 29.700 -0.166 0.000 0.990 25 E HN 0.642 nan 8.360 nan 0.000 0.493 26 Y N 0.504 120.794 120.300 -0.015 0.000 2.485 26 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 26 Y C 0.139 176.059 175.900 0.035 0.000 0.998 26 Y CA -0.977 57.138 58.100 0.025 0.000 1.059 26 Y CB 1.889 40.361 38.460 0.019 0.000 1.234 26 Y HN -0.258 nan 8.280 nan 0.000 0.461 27 Q N 2.904 122.836 119.800 0.221 0.000 2.327 27 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 27 Q C -1.678 174.416 176.000 0.157 0.000 1.022 27 Q CA -1.163 54.740 55.803 0.167 0.000 0.773 27 Q CB 1.582 30.398 28.738 0.130 0.000 1.251 27 Q HN 0.765 nan 8.270 nan 0.000 0.457 28 L N 5.459 126.744 121.223 0.104 0.000 2.513 28 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 28 L C 0.225 177.147 176.870 0.086 0.000 1.187 28 L CA 0.844 55.717 54.840 0.056 0.000 0.895 28 L CB 1.218 43.226 42.059 -0.085 0.000 1.147 28 L HN 0.696 nan 8.230 nan 0.000 0.483 29 V N 1.870 121.853 119.914 0.116 0.000 3.473 29 V HA 0.742 4.862 4.120 -0.000 0.000 0.253 29 V C 0.470 176.707 176.094 0.239 0.000 1.340 29 V CA 0.444 62.847 62.300 0.171 0.000 1.103 29 V CB -0.258 31.687 31.823 0.204 0.000 0.881 29 V HN 0.923 nan 8.190 nan 0.000 0.451 30 A N 0.100 123.056 122.820 0.227 0.000 2.549 30 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 30 A C -1.371 176.453 177.584 0.400 0.000 1.061 30 A CA -0.495 51.797 52.037 0.424 0.000 0.690 30 A CB 1.892 21.194 19.000 0.502 0.000 1.287 30 A HN 0.328 nan 8.150 nan 0.000 0.402 31 I N 1.548 122.398 120.570 0.466 0.000 2.534 31 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 31 I C -1.279 174.893 176.117 0.092 0.000 1.077 31 I CA -0.489 60.942 61.300 0.217 0.000 1.051 31 I CB 2.100 40.201 38.000 0.167 0.000 1.234 31 I HN 0.762 nan 8.210 nan 0.000 0.425 32 Y N 6.205 126.203 120.300 -0.503 0.000 2.360 32 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 32 Y C -0.386 175.268 175.900 -0.411 0.000 1.039 32 Y CA -0.214 57.480 58.100 -0.676 0.000 1.109 32 Y CB 1.707 39.219 38.460 -1.579 0.000 1.201 32 Y HN 0.529 nan 8.280 nan 0.000 0.458 33 S N 4.790 119.797 115.700 -1.155 0.000 2.537 33 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 33 S C 0.270 174.258 174.600 -1.020 0.000 1.142 33 S CA -0.830 56.769 58.200 -1.002 0.000 0.870 33 S CB 1.398 64.322 63.200 -0.460 0.000 1.112 33 S HN 0.938 nan 8.310 nan 0.000 0.466 34 R N 1.226 121.306 120.500 -0.701 0.000 2.096 34 R HA 0.065 4.405 4.340 -0.000 0.000 0.235 34 R C 0.116 176.284 176.300 -0.219 0.000 1.127 34 R CA 0.924 56.816 56.100 -0.346 0.000 0.968 34 R CB -0.010 30.201 30.300 -0.148 0.000 0.861 34 R HN 0.337 nan 8.270 nan 0.000 0.440 35 K N 1.571 121.849 120.400 -0.203 0.000 2.253 35 K HA 0.049 4.369 4.320 -0.000 0.000 0.277 35 K C 0.656 177.173 176.600 -0.139 0.000 1.053 35 K CA -0.230 55.978 56.287 -0.131 0.000 0.892 35 K CB 1.850 34.296 32.500 -0.091 0.000 1.102 35 K HN -0.051 nan 8.250 nan 0.000 0.469 36 L N 3.623 124.782 121.223 -0.108 0.000 2.081 36 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 36 L C 2.204 179.038 176.870 -0.059 0.000 1.080 36 L CA 1.991 56.778 54.840 -0.089 0.000 0.754 36 L CB -0.321 41.701 42.059 -0.062 0.000 0.893 36 L HN 0.756 nan 8.230 nan 0.000 0.433 37 E N -1.647 118.526 120.200 -0.045 0.000 2.118 37 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 37 E C 1.836 178.428 176.600 -0.012 0.000 0.992 37 E CA 1.789 58.175 56.400 -0.023 0.000 0.804 37 E CB -0.034 29.654 29.700 -0.020 0.000 0.741 37 E HN 0.564 nan 8.360 nan 0.000 0.458 38 T N 0.363 114.896 114.554 -0.035 0.000 2.737 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 38 T C 1.901 176.604 174.700 0.005 0.000 1.038 38 T CA 1.257 63.343 62.100 -0.023 0.000 1.144 38 T CB -0.386 68.439 68.868 -0.071 0.000 0.866 38 T HN 0.349 nan 8.240 nan 0.000 0.434 39 A N 1.601 124.392 122.820 -0.049 0.000 1.908 39 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 39 A C 2.653 180.301 177.584 0.107 0.000 1.181 39 A CA 1.956 53.988 52.037 -0.007 0.000 0.627 39 A CB -1.157 17.795 19.000 -0.079 0.000 0.818 39 A HN 0.518 nan 8.150 nan 0.000 0.445 40 A N -1.218 121.638 122.820 0.059 0.000 1.898 40 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 40 A C 2.310 179.943 177.584 0.083 0.000 1.181 40 A CA 2.244 54.320 52.037 0.066 0.000 0.620 40 A CB -1.227 17.787 19.000 0.024 0.000 0.819 40 A HN 0.431 nan 8.150 nan 0.000 0.442 41 T N -0.794 113.809 114.554 0.080 0.000 2.708 41 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 41 T C 1.618 176.390 174.700 0.119 0.000 1.037 41 T CA 1.577 63.721 62.100 0.074 0.000 1.146 41 T CB -0.431 68.476 68.868 0.065 0.000 0.865 41 T HN 0.467 nan 8.240 nan 0.000 0.435 42 F N 2.117 122.094 119.950 0.045 0.000 2.091 42 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 42 F C 2.370 178.276 175.800 0.178 0.000 1.103 42 F CA 1.384 59.444 58.000 0.101 0.000 1.228 42 F CB -0.409 38.607 39.000 0.026 0.000 0.984 42 F HN 0.145 nan 8.300 nan 0.000 0.477 43 A N -0.596 122.412 122.820 0.315 0.000 2.167 43 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 43 A C 2.180 179.817 177.584 0.088 0.000 1.151 43 A CA 1.025 53.255 52.037 0.321 0.000 0.735 43 A CB -1.201 18.004 19.000 0.343 0.000 0.802 43 A HN 0.509 nan 8.150 nan 0.000 0.467 44 S N 1.319 117.011 115.700 -0.013 0.000 2.419 44 S HA -0.275 4.195 4.470 -0.000 0.000 0.235 44 S C 1.907 176.416 174.600 -0.151 0.000 1.019 44 S CA 1.325 59.489 58.200 -0.059 0.000 0.982 44 S CB -0.568 62.599 63.200 -0.055 0.000 0.789 44 S HN 0.822 nan 8.310 nan 0.000 0.490 45 R N -0.393 119.901 120.500 -0.344 0.000 2.236 45 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 45 R C -0.170 175.871 176.300 -0.431 0.000 1.036 45 R CA 0.236 56.056 56.100 -0.468 0.000 1.001 45 R CB -0.390 29.486 30.300 -0.707 0.000 0.896 45 R HN 0.467 nan 8.270 nan 0.000 0.464 46 Y N 0.792 121.060 120.300 -0.052 0.000 2.458 46 Y HA 0.351 4.901 4.550 -0.000 0.000 0.322 46 Y C -0.052 175.847 175.900 -0.003 0.000 1.259 46 Y CA -1.438 56.645 58.100 -0.027 0.000 1.302 46 Y CB 0.794 39.260 38.460 0.011 0.000 1.314 46 Y HN -0.124 nan 8.280 nan 0.000 0.509 47 Q N 1.014 120.927 119.800 0.188 0.000 2.372 47 Q HA 0.336 4.676 4.340 -0.000 0.000 0.259 47 Q C -0.836 175.231 176.000 0.111 0.000 0.993 47 Q CA -0.191 55.677 55.803 0.109 0.000 0.854 47 Q CB -0.007 28.779 28.738 0.079 0.000 1.231 47 Q HN 0.692 nan 8.270 nan 0.000 0.462 48 N N 2.792 121.549 118.700 0.095 0.000 2.735 48 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 48 N C -0.869 174.706 175.510 0.108 0.000 1.083 48 N CA 0.098 53.200 53.050 0.086 0.000 0.703 48 N CB -0.648 37.882 38.487 0.072 0.000 1.005 48 N HN 0.467 nan 8.380 nan 0.000 0.550 49 I N 0.990 121.641 120.570 0.136 0.000 2.471 49 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 49 I C 0.986 177.190 176.117 0.146 0.000 1.079 49 I CA 0.160 61.556 61.300 0.160 0.000 1.398 49 I CB 0.544 38.661 38.000 0.195 0.000 1.403 49 I HN 0.118 nan 8.210 nan 0.000 0.530 50 Q N 5.983 125.884 119.800 0.167 0.000 2.327 50 Q HA 0.505 4.845 4.340 -0.000 0.000 0.254 50 Q C -0.402 175.639 176.000 0.068 0.000 0.952 50 Q CA -0.288 55.562 55.803 0.079 0.000 0.884 50 Q CB 1.733 30.531 28.738 0.100 0.000 1.224 50 Q HN 0.480 nan 8.270 nan 0.000 0.422 51 L N 2.000 123.112 121.223 -0.184 0.000 2.334 51 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 51 L C -0.609 176.005 176.870 -0.427 0.000 1.013 51 L CA -0.700 54.072 54.840 -0.113 0.000 0.816 51 L CB 0.922 42.948 42.059 -0.054 0.000 1.278 51 L HN 0.409 nan 8.230 nan 0.000 0.431 52 F N 0.090 120.087 119.950 0.078 0.000 2.574 52 F HA 0.263 4.790 4.527 -0.000 0.000 0.313 52 F C 0.148 175.943 175.800 -0.007 0.000 1.130 52 F CA -0.887 57.183 58.000 0.117 0.000 0.936 52 F CB 1.786 40.967 39.000 0.302 0.000 1.219 52 F HN 0.535 nan 8.300 nan 0.000 0.445 53 D N -0.056 120.438 120.400 0.156 0.000 2.469 53 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 53 D C -0.088 176.349 176.300 0.228 0.000 1.154 53 D CA 0.124 54.128 54.000 0.006 0.000 0.832 53 D CB 0.341 41.101 40.800 -0.067 0.000 1.008 53 D HN 0.347 nan 8.370 nan 0.000 0.506 54 Q N 0.367 120.376 119.800 0.348 0.000 2.327 54 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 54 Q C 0.386 176.484 176.000 0.163 0.000 1.022 54 Q CA -0.566 55.395 55.803 0.263 0.000 0.773 54 Q CB 2.050 30.893 28.738 0.176 0.000 1.251 54 Q HN -0.033 nan 8.270 nan 0.000 0.457 55 L N 2.413 123.590 121.223 -0.077 0.000 2.131 55 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 55 L C 1.705 178.421 176.870 -0.258 0.000 1.092 55 L CA 1.851 56.388 54.840 -0.505 0.000 0.759 55 L CB -0.032 41.686 42.059 -0.568 0.000 0.903 55 L HN 0.782 nan 8.230 nan 0.000 0.435 56 E N -0.998 119.178 120.200 -0.041 0.000 2.152 56 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 56 E C 2.051 178.673 176.600 0.036 0.000 0.983 56 E CA 1.314 57.735 56.400 0.035 0.000 0.818 56 E CB 0.199 29.927 29.700 0.048 0.000 0.758 56 E HN 0.407 nan 8.360 nan 0.000 0.467 57 V N 0.980 120.944 119.914 0.083 0.000 2.379 57 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 57 V C 2.115 178.215 176.094 0.010 0.000 1.044 57 V CA 1.406 63.798 62.300 0.154 0.000 1.036 57 V CB -0.731 31.286 31.823 0.323 0.000 0.664 57 V HN 0.241 nan 8.190 nan 0.000 0.453 58 F N 1.248 120.988 119.950 -0.350 0.000 2.043 58 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 58 F C 2.017 177.492 175.800 -0.541 0.000 1.118 58 F CA 1.869 59.336 58.000 -0.888 0.000 1.202 58 F CB -0.544 37.992 39.000 -0.774 0.000 0.965 58 F HN 0.171 nan 8.300 nan 0.000 0.482 59 F N 0.536 120.302 119.950 -0.306 0.000 2.604 59 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 59 F C 2.091 177.626 175.800 -0.443 0.000 1.131 59 F CA 0.758 58.492 58.000 -0.444 0.000 1.457 59 F CB -1.037 37.822 39.000 -0.235 0.000 1.095 59 F HN 0.002 nan 8.300 nan 0.000 0.574 60 K N 0.101 120.409 120.400 -0.152 0.000 2.418 60 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 60 K C 1.142 177.625 176.600 -0.196 0.000 1.035 60 K CA 0.366 56.568 56.287 -0.141 0.000 1.003 60 K CB 0.013 32.486 32.500 -0.045 0.000 0.793 60 K HN 0.216 nan 8.250 nan 0.000 0.494 61 S N 0.330 115.848 115.700 -0.304 0.000 2.614 61 S HA 0.020 4.490 4.470 -0.000 0.000 0.265 61 S C 0.974 175.349 174.600 -0.374 0.000 1.303 61 S CA -0.443 57.619 58.200 -0.230 0.000 1.000 61 S CB 1.453 64.572 63.200 -0.135 0.000 0.935 61 S HN 0.177 nan 8.310 nan 0.000 0.551 62 S N 0.407 116.012 115.700 -0.159 0.000 2.754 62 S HA 0.177 4.647 4.470 -0.000 0.000 0.223 62 S C 0.331 174.867 174.600 -0.107 0.000 0.951 62 S CA -0.856 57.260 58.200 -0.141 0.000 0.954 62 S CB -1.286 61.897 63.200 -0.028 0.000 0.780 62 S HN 0.694 nan 8.310 nan 0.000 0.509 63 F N 1.020 120.927 119.950 -0.071 0.000 2.440 63 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 63 F C 0.893 176.674 175.800 -0.031 0.000 1.192 63 F CA -1.075 56.903 58.000 -0.037 0.000 1.252 63 F CB 0.307 39.276 39.000 -0.051 0.000 1.214 63 F HN -0.145 nan 8.300 nan 0.000 0.578 64 D N 0.445 121.045 120.400 0.335 0.000 2.259 64 D HA 0.120 4.760 4.640 -0.000 0.000 0.216 64 D C 0.310 176.797 176.300 0.312 0.000 0.961 64 D CA 1.165 55.301 54.000 0.227 0.000 0.878 64 D CB 0.420 41.360 40.800 0.233 0.000 1.009 64 D HN 0.555 nan 8.370 nan 0.000 0.490 65 L N -1.952 119.549 121.223 0.463 0.000 2.469 65 L HA 0.685 5.025 4.340 -0.000 0.000 0.256 65 L C -1.293 175.774 176.870 0.327 0.000 1.006 65 L CA -0.989 54.104 54.840 0.422 0.000 0.832 65 L CB 2.899 45.233 42.059 0.458 0.000 1.421 65 L HN -0.299 nan 8.230 nan 0.000 0.410 66 V N 1.906 121.975 119.914 0.259 0.000 2.495 66 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 66 V C -1.440 174.723 176.094 0.116 0.000 1.031 66 V CA -0.357 62.017 62.300 0.123 0.000 0.871 66 V CB 1.807 33.792 31.823 0.270 0.000 0.988 66 V HN 0.758 nan 8.190 nan 0.000 0.432 67 Y N 7.023 127.263 120.300 -0.100 0.000 2.326 67 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 67 Y C -0.253 175.519 175.900 -0.213 0.000 1.023 67 Y CA -0.832 57.090 58.100 -0.298 0.000 1.143 67 Y CB 1.123 39.170 38.460 -0.689 0.000 1.183 67 Y HN 0.581 nan 8.280 nan 0.000 0.485 68 I N 6.787 126.918 120.570 -0.731 0.000 2.382 68 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 68 I C -0.095 175.535 176.117 -0.811 0.000 1.007 68 I CA -0.565 60.381 61.300 -0.590 0.000 1.142 68 I CB 1.539 39.309 38.000 -0.383 0.000 1.289 68 I HN 0.835 nan 8.210 nan 0.000 0.453 69 A N 4.398 126.866 122.820 -0.586 0.000 2.643 69 A HA 0.384 4.704 4.320 -0.000 0.000 0.295 69 A C 0.580 178.129 177.584 -0.058 0.000 1.065 69 A CA -0.372 51.468 52.037 -0.327 0.000 0.986 69 A CB -0.036 18.783 19.000 -0.301 0.000 1.212 69 A HN 0.652 nan 8.150 nan 0.000 0.516 70 S N 0.038 115.747 115.700 0.015 0.000 2.617 70 S HA 0.520 4.990 4.470 -0.000 0.000 0.259 70 S C -2.636 172.030 174.600 0.110 0.000 1.301 70 S CA -1.034 57.207 58.200 0.068 0.000 0.984 70 S CB -0.268 62.985 63.200 0.088 0.000 0.954 70 S HN 0.180 nan 8.310 nan 0.000 0.572 71 P HA 0.149 nan 4.420 nan 0.000 0.266 71 P C 0.489 177.632 177.300 -0.262 0.000 1.193 71 P CA 0.035 63.088 63.100 -0.079 0.000 0.770 71 P CB 0.218 31.892 31.700 -0.043 0.000 0.836 72 N N 1.763 120.208 118.700 -0.425 0.000 2.137 72 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 72 N C 1.474 176.785 175.510 -0.332 0.000 1.017 72 N CA 2.020 54.664 53.050 -0.677 0.000 0.859 72 N CB -0.312 37.952 38.487 -0.373 0.000 1.002 72 N HN 0.381 nan 8.380 nan 0.000 0.428 73 S N -0.476 115.143 115.700 -0.136 0.000 2.442 73 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 73 S C 1.779 176.405 174.600 0.043 0.000 1.007 73 S CA 0.796 58.983 58.200 -0.021 0.000 0.965 73 S CB -0.453 62.747 63.200 0.001 0.000 0.773 73 S HN 0.383 nan 8.310 nan 0.000 0.504 74 L N 0.028 121.278 121.223 0.045 0.000 2.477 74 L HA 0.205 4.545 4.340 -0.000 0.000 0.220 74 L C 2.484 179.473 176.870 0.199 0.000 1.106 74 L CA 0.373 55.282 54.840 0.114 0.000 0.851 74 L CB -0.658 41.461 42.059 0.101 0.000 0.994 74 L HN 0.382 nan 8.230 nan 0.000 0.462 75 H N -0.374 118.730 119.070 0.056 0.000 2.289 75 H HA -0.278 4.278 4.556 -0.000 0.000 0.296 75 H C 2.167 177.546 175.328 0.086 0.000 1.091 75 H CA 2.030 58.108 56.048 0.051 0.000 1.274 75 H CB -0.048 29.740 29.762 0.043 0.000 1.364 75 H HN 0.262 nan 8.280 nan 0.000 0.490 76 F N 1.320 121.346 119.950 0.128 0.000 2.075 76 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 76 F C 2.593 178.411 175.800 0.031 0.000 1.113 76 F CA 1.302 59.337 58.000 0.058 0.000 1.218 76 F CB -0.623 38.398 39.000 0.035 0.000 0.984 76 F HN 0.076 nan 8.300 nan 0.000 0.472 77 A N -0.111 122.675 122.820 -0.057 0.000 1.902 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 77 A C 2.123 179.634 177.584 -0.121 0.000 1.181 77 A CA 1.839 53.783 52.037 -0.154 0.000 0.623 77 A CB -0.865 18.144 19.000 0.015 0.000 0.818 77 A HN 0.636 nan 8.150 nan 0.000 0.443 78 Q N -0.656 119.134 119.800 -0.017 0.000 2.079 78 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 78 Q C 2.446 178.429 176.000 -0.028 0.000 0.974 78 Q CA 1.287 57.125 55.803 0.059 0.000 0.840 78 Q CB -0.383 28.412 28.738 0.095 0.000 0.898 78 Q HN 0.669 nan 8.270 nan 0.000 0.430 79 A N 1.586 124.343 122.820 -0.104 0.000 1.902 79 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 79 A C 2.027 179.439 177.584 -0.285 0.000 1.181 79 A CA 1.598 53.534 52.037 -0.169 0.000 0.623 79 A CB -0.429 18.508 19.000 -0.106 0.000 0.818 79 A HN 0.190 nan 8.150 nan 0.000 0.443 80 K N -0.434 119.735 120.400 -0.384 0.000 2.057 80 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 80 K C 2.150 178.542 176.600 -0.347 0.000 1.049 80 K CA 1.167 57.203 56.287 -0.417 0.000 0.931 80 K CB -0.289 31.845 32.500 -0.609 0.000 0.714 80 K HN 0.390 nan 8.250 nan 0.000 0.440 81 A N 0.897 123.527 122.820 -0.316 0.000 1.930 81 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 81 A C 2.262 179.429 177.584 -0.695 0.000 1.175 81 A CA 1.677 53.529 52.037 -0.309 0.000 0.627 81 A CB -0.603 18.374 19.000 -0.039 0.000 0.815 81 A HN 0.452 nan 8.150 nan 0.000 0.443 82 A N -0.086 122.131 122.820 -1.006 0.000 1.877 82 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 82 A C 2.157 179.348 177.584 -0.655 0.000 1.186 82 A CA 1.508 52.771 52.037 -1.290 0.000 0.620 82 A CB -0.620 17.887 19.000 -0.822 0.000 0.822 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 L N -0.372 120.587 121.223 -0.442 0.000 2.056 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 83 L C 2.726 179.413 176.870 -0.305 0.000 1.078 83 L CA 1.437 56.084 54.840 -0.323 0.000 0.749 83 L CB -0.439 41.465 42.059 -0.258 0.000 0.901 83 L HN 0.288 nan 8.230 nan 0.000 0.433 84 S N -0.044 115.474 115.700 -0.304 0.000 2.442 84 S HA -0.080 4.390 4.470 -0.000 0.000 0.236 84 S C 1.829 176.283 174.600 -0.243 0.000 1.007 84 S CA 1.054 59.110 58.200 -0.241 0.000 0.965 84 S CB -0.183 62.894 63.200 -0.206 0.000 0.773 84 S HN 0.480 nan 8.310 nan 0.000 0.504 85 A N 0.220 122.845 122.820 -0.325 0.000 2.307 85 A HA 0.550 4.870 4.320 -0.000 0.000 0.218 85 A C 1.479 178.879 177.584 -0.305 0.000 1.228 85 A CA 0.481 52.339 52.037 -0.298 0.000 0.857 85 A CB -0.583 18.216 19.000 -0.335 0.000 0.897 85 A HN 0.785 nan 8.150 nan 0.000 0.495 86 G N -0.182 108.433 108.800 -0.308 0.000 2.137 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 86 G C -0.118 174.561 174.900 -0.368 0.000 1.002 86 G CA 0.284 45.201 45.100 -0.304 0.000 0.702 86 G HN 0.382 nan 8.290 nan 0.000 0.515 87 K N 1.050 121.228 120.400 -0.369 0.000 2.156 87 K HA 0.437 4.757 4.320 -0.000 0.000 0.271 87 K C 0.455 176.902 176.600 -0.254 0.000 0.995 87 K CA -0.824 55.283 56.287 -0.300 0.000 0.890 87 K CB 0.808 33.208 32.500 -0.166 0.000 1.073 87 K HN 0.403 nan 8.250 nan 0.000 0.454 88 H N 0.549 119.630 119.070 0.018 0.000 2.771 88 H HA 0.155 4.711 4.556 -0.000 0.000 0.364 88 H C -0.086 175.276 175.328 0.057 0.000 1.133 88 H CA -0.055 56.022 56.048 0.048 0.000 1.423 88 H CB 0.656 30.532 29.762 0.190 0.000 1.425 88 H HN 0.078 nan 8.280 nan 0.000 0.606 89 V N 4.314 124.305 119.914 0.128 0.000 2.577 89 V HA 0.249 4.369 4.120 -0.000 0.000 0.303 89 V C 0.193 176.337 176.094 0.083 0.000 1.042 89 V CA -0.599 61.739 62.300 0.064 0.000 0.872 89 V CB 1.908 33.709 31.823 -0.037 0.000 0.998 89 V HN 0.515 nan 8.190 nan 0.000 0.423 90 I N 5.631 126.246 120.570 0.075 0.000 2.330 90 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 90 I C -0.555 175.476 176.117 -0.144 0.000 1.001 90 I CA -0.285 61.015 61.300 -0.000 0.000 1.193 90 I CB 1.383 39.393 38.000 0.017 0.000 1.345 90 I HN 0.331 nan 8.210 nan 0.000 0.461 91 L N 5.734 126.890 121.223 -0.112 0.000 2.272 91 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 91 L C 0.268 177.019 176.870 -0.199 0.000 1.032 91 L CA -0.627 54.062 54.840 -0.252 0.000 0.810 91 L CB 1.432 43.423 42.059 -0.113 0.000 1.205 91 L HN 0.522 nan 8.230 nan 0.000 0.422 92 E N 3.872 123.868 120.200 -0.340 0.000 2.398 92 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 92 E C -0.535 176.094 176.600 0.048 0.000 1.046 92 E CA 0.037 56.377 56.400 -0.100 0.000 0.908 92 E CB 0.612 30.231 29.700 -0.135 0.000 0.963 92 E HN 0.240 nan 8.360 nan 0.000 0.431 93 K N 4.943 125.377 120.400 0.055 0.000 2.436 93 K HA 0.127 4.447 4.320 -0.000 0.000 0.275 93 K C -1.995 174.637 176.600 0.053 0.000 0.999 93 K CA -1.180 55.130 56.287 0.037 0.000 0.980 93 K CB -0.107 32.352 32.500 -0.068 0.000 0.919 93 K HN 0.465 nan 8.250 nan 0.000 0.484 94 P HA 0.045 nan 4.420 nan 0.000 0.280 94 P C -0.268 177.093 177.300 0.101 0.000 1.244 94 P CA -0.154 62.972 63.100 0.043 0.000 0.784 94 P CB 1.481 33.160 31.700 -0.035 0.000 0.913 95 A N 3.958 126.839 122.820 0.102 0.000 1.902 95 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 95 A C 1.052 178.731 177.584 0.159 0.000 1.181 95 A CA 1.934 54.047 52.037 0.126 0.000 0.623 95 A CB -0.814 18.190 19.000 0.006 0.000 0.818 95 A HN 0.554 nan 8.150 nan 0.000 0.443 96 V N -3.919 115.919 119.914 -0.127 0.000 3.040 96 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 96 V C 0.797 176.805 176.094 -0.143 0.000 1.115 96 V CA 0.037 62.278 62.300 -0.098 0.000 0.998 96 V CB 1.385 33.119 31.823 -0.149 0.000 1.042 96 V HN 0.373 nan 8.190 nan 0.000 0.433 97 S N 1.194 116.849 115.700 -0.074 0.000 2.406 97 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 97 S C 0.553 175.164 174.600 0.017 0.000 1.020 97 S CA 0.940 59.135 58.200 -0.008 0.000 0.965 97 S CB -0.587 62.623 63.200 0.016 0.000 0.798 97 S HN 1.161 nan 8.310 nan 0.000 0.488 98 Q N -0.827 118.909 119.800 -0.106 0.000 2.377 98 Q HA 0.491 4.831 4.340 -0.000 0.000 0.279 98 Q C -2.996 172.829 176.000 -0.293 0.000 1.049 98 Q CA -2.275 53.420 55.803 -0.180 0.000 0.825 98 Q CB 1.415 30.059 28.738 -0.156 0.000 1.401 98 Q HN -0.175 nan 8.270 nan 0.000 0.404 99 P HA -0.279 nan 4.420 nan 0.000 0.216 99 P C 1.189 178.412 177.300 -0.128 0.000 1.157 99 P CA 1.573 64.527 63.100 -0.243 0.000 0.880 99 P CB 0.282 31.861 31.700 -0.201 0.000 0.791 100 Q N -0.264 119.481 119.800 -0.091 0.000 2.226 100 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 100 Q C 1.960 177.936 176.000 -0.040 0.000 0.975 100 Q CA 1.450 57.274 55.803 0.035 0.000 0.866 100 Q CB -0.596 28.126 28.738 -0.028 0.000 0.915 100 Q HN 0.353 nan 8.270 nan 0.000 0.440 101 E N -0.962 119.126 120.200 -0.187 0.000 2.153 101 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 101 E C 1.508 178.131 176.600 0.038 0.000 0.988 101 E CA 0.782 57.026 56.400 -0.260 0.000 0.811 101 E CB -0.369 29.035 29.700 -0.493 0.000 0.746 101 E HN 0.556 nan 8.360 nan 0.000 0.466 102 W N 0.523 121.647 121.300 -0.293 0.000 2.355 102 W HA -0.220 4.440 4.660 0.000 0.000 0.309 102 W C 1.307 177.643 176.519 -0.304 0.000 1.206 102 W CA 1.029 58.153 57.345 -0.369 0.000 1.284 102 W CB -0.122 28.946 29.460 -0.653 0.000 1.145 102 W HN 0.053 nan 8.180 nan 0.000 0.502 103 F N 1.653 121.603 119.950 0.001 0.000 2.325 103 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 103 F C 2.516 178.256 175.800 -0.101 0.000 1.090 103 F CA 1.740 59.673 58.000 -0.110 0.000 1.392 103 F CB -1.177 37.807 39.000 -0.027 0.000 1.053 103 F HN 0.006 nan 8.300 nan 0.000 0.521 104 D N 0.270 120.738 120.400 0.114 0.000 2.289 104 D HA -0.110 4.530 4.640 -0.000 0.000 0.207 104 D C 1.943 178.278 176.300 0.057 0.000 0.966 104 D CA 0.736 54.800 54.000 0.105 0.000 0.868 104 D CB -0.415 40.479 40.800 0.158 0.000 0.943 104 D HN 0.308 nan 8.370 nan 0.000 0.514 105 L N 0.340 121.576 121.223 0.021 0.000 2.093 105 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 105 L C 2.735 179.462 176.870 -0.237 0.000 1.085 105 L CA 0.680 55.449 54.840 -0.117 0.000 0.755 105 L CB -0.276 41.705 42.059 -0.130 0.000 0.904 105 L HN -0.019 nan 8.230 nan 0.000 0.435 106 I N 0.002 120.376 120.570 -0.326 0.000 2.226 106 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 106 I C 2.772 178.808 176.117 -0.135 0.000 1.100 106 I CA 1.460 62.591 61.300 -0.281 0.000 1.374 106 I CB -0.329 37.491 38.000 -0.300 0.000 1.057 106 I HN 0.419 nan 8.210 nan 0.000 0.413 107 Q N 0.007 119.757 119.800 -0.083 0.000 2.167 107 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 107 Q C 1.916 177.868 176.000 -0.079 0.000 0.970 107 Q CA 1.827 57.595 55.803 -0.058 0.000 0.855 107 Q CB -0.782 27.940 28.738 -0.026 0.000 0.911 107 Q HN 0.367 nan 8.270 nan 0.000 0.438 108 T N 1.472 115.968 114.554 -0.097 0.000 2.777 108 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 108 T C 2.087 176.700 174.700 -0.145 0.000 1.040 108 T CA 1.329 63.355 62.100 -0.123 0.000 1.141 108 T CB -0.348 68.430 68.868 -0.150 0.000 0.868 108 T HN 0.508 nan 8.240 nan 0.000 0.444 109 A N 1.772 124.499 122.820 -0.154 0.000 1.877 109 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 109 A C 2.207 179.700 177.584 -0.152 0.000 1.186 109 A CA 1.724 53.664 52.037 -0.160 0.000 0.620 109 A CB -0.598 18.314 19.000 -0.146 0.000 0.822 109 A HN 0.581 nan 8.150 nan 0.000 0.443 110 E N -0.452 119.679 120.200 -0.115 0.000 2.077 110 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 110 E C 2.105 178.641 176.600 -0.107 0.000 0.989 110 E CA 1.349 57.689 56.400 -0.100 0.000 0.800 110 E CB -0.166 29.496 29.700 -0.062 0.000 0.746 110 E HN 0.647 nan 8.360 nan 0.000 0.452 111 K N 0.760 121.100 120.400 -0.101 0.000 2.147 111 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 111 K C 1.059 177.590 176.600 -0.114 0.000 1.049 111 K CA 1.014 57.244 56.287 -0.096 0.000 0.936 111 K CB 0.118 32.565 32.500 -0.087 0.000 0.722 111 K HN 0.049 nan 8.250 nan 0.000 0.446 112 N N 1.307 119.923 118.700 -0.140 0.000 2.235 112 N HA -0.053 4.687 4.740 -0.000 0.000 0.209 112 N C -0.438 174.964 175.510 -0.180 0.000 1.122 112 N CA 0.047 53.000 53.050 -0.160 0.000 0.845 112 N CB 0.266 38.643 38.487 -0.184 0.000 1.004 112 N HN 0.189 nan 8.380 nan 0.000 0.499 113 N N 0.560 119.153 118.700 -0.180 0.000 2.727 113 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 113 N C -1.404 173.948 175.510 -0.263 0.000 1.048 113 N CA 0.402 53.327 53.050 -0.210 0.000 0.714 113 N CB -1.672 36.718 38.487 -0.161 0.000 0.959 113 N HN 0.228 nan 8.380 nan 0.000 0.544 114 C N -0.172 118.957 119.300 -0.285 0.000 2.779 114 C HA 0.659 5.119 4.460 -0.000 0.000 0.314 114 C C 0.123 174.939 174.990 -0.289 0.000 1.231 114 C CA -0.953 57.932 59.018 -0.222 0.000 1.652 114 C CB 0.842 28.441 27.740 -0.235 0.000 2.198 114 C HN 0.275 nan 8.230 nan 0.000 0.483 115 F N 1.869 121.849 119.950 0.050 0.000 2.385 115 F HA 0.624 5.152 4.527 0.000 0.000 0.336 115 F C 0.200 175.745 175.800 -0.425 0.000 1.100 115 F CA -0.473 57.266 58.000 -0.435 0.000 1.116 115 F CB 0.852 39.328 39.000 -0.873 0.000 1.166 115 F HN 0.333 nan 8.300 nan 0.000 0.511 116 I N 3.589 124.048 120.570 -0.185 0.000 2.465 116 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 116 I C -1.712 174.328 176.117 -0.129 0.000 1.014 116 I CA -0.514 60.669 61.300 -0.195 0.000 1.093 116 I CB 0.561 38.453 38.000 -0.179 0.000 1.267 116 I HN 0.300 nan 8.210 nan 0.000 0.431 117 F N 5.059 125.163 119.950 0.257 0.000 2.551 117 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 117 F C -0.038 175.854 175.800 0.154 0.000 1.089 117 F CA -0.786 57.336 58.000 0.204 0.000 0.915 117 F CB 1.601 40.343 39.000 -0.431 0.000 1.186 117 F HN 0.421 nan 8.300 nan 0.000 0.456 118 E N 1.538 121.984 120.200 0.410 0.000 2.200 118 E HA 0.596 4.946 4.350 -0.000 0.000 0.283 118 E C -0.533 176.151 176.600 0.140 0.000 1.015 118 E CA -0.704 55.793 56.400 0.161 0.000 0.819 118 E CB 1.264 30.956 29.700 -0.013 0.000 1.081 118 E HN 0.769 nan 8.360 nan 0.000 0.397 119 A N 4.293 127.186 122.820 0.120 0.000 3.030 119 A HA 0.334 4.654 4.320 -0.000 0.000 0.273 119 A C 0.229 177.867 177.584 0.089 0.000 1.841 119 A CA 0.251 52.441 52.037 0.255 0.000 1.479 119 A CB -0.562 18.624 19.000 0.308 0.000 1.048 119 A HN 0.547 nan 8.150 nan 0.000 0.612 120 A N 2.608 125.389 122.820 -0.065 0.000 2.650 120 A HA 0.438 4.758 4.320 -0.000 0.000 0.320 120 A C 1.402 178.906 177.584 -0.134 0.000 1.466 120 A CA -0.476 51.304 52.037 -0.429 0.000 1.099 120 A CB -0.145 17.990 19.000 -1.441 0.000 1.136 120 A HN 0.911 nan 8.150 nan 0.000 0.532 121 R N 2.570 123.084 120.500 0.024 0.000 2.115 121 R HA -0.158 4.182 4.340 -0.000 0.000 0.230 121 R C 1.318 177.680 176.300 0.103 0.000 1.111 121 R CA 1.593 57.757 56.100 0.105 0.000 0.976 121 R CB -0.338 30.050 30.300 0.147 0.000 0.870 121 R HN 0.650 nan 8.270 nan 0.000 0.445 122 N N 0.944 119.725 118.700 0.135 0.000 2.216 122 N HA -0.259 4.481 4.740 -0.000 0.000 0.183 122 N C 1.740 177.311 175.510 0.102 0.000 1.017 122 N CA 1.240 54.402 53.050 0.187 0.000 0.861 122 N CB -0.891 37.761 38.487 0.275 0.000 0.986 122 N HN 0.416 nan 8.380 nan 0.000 0.428 123 Y N 1.518 121.633 120.300 -0.309 0.000 2.193 123 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 123 Y C 1.851 177.441 175.900 -0.515 0.000 1.166 123 Y CA 1.972 59.737 58.100 -0.560 0.000 1.181 123 Y CB -0.366 37.635 38.460 -0.766 0.000 0.976 123 Y HN 0.237 nan 8.280 nan 0.000 0.520 124 H N 0.342 119.320 119.070 -0.152 0.000 2.539 124 H HA 0.119 4.675 4.556 -0.000 0.000 0.267 124 H C -0.044 175.225 175.328 -0.099 0.000 0.982 124 H CA 0.227 56.148 56.048 -0.211 0.000 1.146 124 H CB -0.153 29.404 29.762 -0.341 0.000 1.382 124 H HN 0.479 nan 8.280 nan 0.000 0.577 125 E N 1.883 122.134 120.200 0.086 0.000 2.415 125 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 125 E C 1.219 177.848 176.600 0.048 0.000 0.995 125 E CA -0.071 56.377 56.400 0.081 0.000 0.915 125 E CB 1.319 31.078 29.700 0.098 0.000 0.951 125 E HN 0.243 nan 8.360 nan 0.000 0.449 126 K N 3.240 123.638 120.400 -0.003 0.000 2.160 126 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 126 K C 1.835 178.404 176.600 -0.052 0.000 1.047 126 K CA 1.375 57.651 56.287 -0.019 0.000 0.930 126 K CB -0.086 32.395 32.500 -0.032 0.000 0.720 126 K HN 0.600 nan 8.250 nan 0.000 0.450 127 A N 0.658 123.406 122.820 -0.120 0.000 1.927 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 127 A C 1.845 179.265 177.584 -0.274 0.000 1.185 127 A CA 1.604 53.497 52.037 -0.241 0.000 0.639 127 A CB -0.838 17.936 19.000 -0.376 0.000 0.820 127 A HN 0.392 nan 8.150 nan 0.000 0.451 128 F N 0.403 120.275 119.950 -0.130 0.000 2.234 128 F HA -0.095 4.432 4.527 0.000 0.000 0.299 128 F C 2.712 178.445 175.800 -0.112 0.000 1.087 128 F CA 1.698 59.611 58.000 -0.146 0.000 1.340 128 F CB -0.869 38.007 39.000 -0.207 0.000 1.031 128 F HN 0.145 nan 8.300 nan 0.000 0.500 129 T N -1.117 113.477 114.554 0.067 0.000 2.708 129 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 129 T C 2.040 176.756 174.700 0.026 0.000 1.037 129 T CA 2.016 64.139 62.100 0.038 0.000 1.146 129 T CB -0.573 68.311 68.868 0.027 0.000 0.865 129 T HN 0.225 nan 8.240 nan 0.000 0.435 130 T N 2.109 116.658 114.554 -0.007 0.000 2.746 130 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 130 T C 1.993 176.704 174.700 0.018 0.000 1.039 130 T CA 0.969 63.063 62.100 -0.010 0.000 1.142 130 T CB -0.418 68.414 68.868 -0.060 0.000 0.866 130 T HN 0.296 nan 8.240 nan 0.000 0.444 131 I N 0.730 121.287 120.570 -0.021 0.000 2.179 131 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 131 I C 2.603 178.791 176.117 0.119 0.000 1.088 131 I CA 1.282 62.595 61.300 0.021 0.000 1.357 131 I CB -0.265 37.689 38.000 -0.077 0.000 1.051 131 I HN 0.141 nan 8.210 nan 0.000 0.409 132 K N 0.853 121.307 120.400 0.090 0.000 2.063 132 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 132 K C 1.956 178.605 176.600 0.083 0.000 1.048 132 K CA 1.635 57.974 56.287 0.086 0.000 0.928 132 K CB -0.011 32.527 32.500 0.063 0.000 0.713 132 K HN 0.242 nan 8.250 nan 0.000 0.442 133 N N 0.287 119.035 118.700 0.079 0.000 2.120 133 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 133 N C 1.539 177.087 175.510 0.064 0.000 1.024 133 N CA 1.117 54.204 53.050 0.062 0.000 0.852 133 N CB -0.426 38.095 38.487 0.056 0.000 1.003 133 N HN 0.192 nan 8.380 nan 0.000 0.424 134 F N 1.532 121.458 119.950 -0.040 0.000 2.134 134 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 134 F C 1.927 177.683 175.800 -0.074 0.000 1.097 134 F CA 1.075 59.033 58.000 -0.070 0.000 1.264 134 F CB -0.223 38.730 39.000 -0.078 0.000 1.001 134 F HN -0.053 nan 8.300 nan 0.000 0.479 135 L N -0.185 121.061 121.223 0.038 0.000 2.376 135 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 135 L C 2.624 179.448 176.870 -0.077 0.000 1.133 135 L CA 0.641 55.464 54.840 -0.029 0.000 0.816 135 L CB -0.975 41.168 42.059 0.141 0.000 0.933 135 L HN 0.241 nan 8.230 nan 0.000 0.449 136 A N -0.560 122.223 122.820 -0.062 0.000 2.024 136 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 136 A C 0.941 178.473 177.584 -0.088 0.000 1.164 136 A CA 1.228 53.239 52.037 -0.042 0.000 0.643 136 A CB -0.397 18.590 19.000 -0.022 0.000 0.806 136 A HN 0.293 nan 8.150 nan 0.000 0.451 140 V N 5.863 125.726 119.914 -0.084 0.000 2.583 140 V HA 0.196 4.316 4.120 -0.000 0.000 0.287 140 V C 0.844 176.759 176.094 -0.299 0.000 1.051 140 V CA 0.217 62.359 62.300 -0.262 0.000 1.010 140 V CB 1.254 32.750 31.823 -0.545 0.000 0.988 140 V HN 0.844 nan 8.190 nan 0.000 0.478 141 L N 3.774 124.884 121.223 -0.189 0.000 2.731 141 L HA 0.572 4.912 4.340 -0.000 0.000 0.240 141 L C 0.831 177.710 176.870 0.016 0.000 1.120 141 L CA 0.526 55.354 54.840 -0.021 0.000 0.913 141 L CB 0.507 42.613 42.059 0.079 0.000 1.213 141 L HN 0.893 nan 8.230 nan 0.000 0.515 142 G N -0.071 108.637 108.800 -0.152 0.000 2.337 142 G HA2 0.529 4.489 3.960 -0.000 0.000 0.298 142 G HA3 0.529 4.489 3.960 -0.000 0.000 0.298 142 G C -2.114 172.758 174.900 -0.045 0.000 1.335 142 G CA -0.014 45.110 45.100 0.040 0.000 0.875 142 G HN 0.110 nan 8.290 nan 0.000 0.579 143 A N -0.460 122.343 122.820 -0.030 0.000 2.610 143 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 143 A C -2.079 175.447 177.584 -0.097 0.000 1.086 143 A CA -0.170 51.709 52.037 -0.264 0.000 0.677 143 A CB 2.281 20.979 19.000 -0.503 0.000 1.278 143 A HN 0.985 nan 8.150 nan 0.000 0.414 144 D N 0.747 121.088 120.400 -0.099 0.000 2.479 144 D HA 0.557 5.197 4.640 -0.000 0.000 0.246 144 D C -1.842 174.655 176.300 0.327 0.000 1.336 144 D CA 0.076 54.171 54.000 0.159 0.000 0.967 144 D CB 0.766 41.765 40.800 0.332 0.000 1.275 144 D HN 0.169 nan 8.370 nan 0.000 0.577 145 F N 2.813 122.836 119.950 0.122 0.000 2.508 145 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 145 F C 0.789 176.632 175.800 0.071 0.000 1.090 145 F CA -1.153 56.910 58.000 0.105 0.000 0.945 145 F CB 1.713 40.791 39.000 0.130 0.000 1.156 145 F HN 0.288 nan 8.300 nan 0.000 0.463 146 N N 1.089 119.967 118.700 0.297 0.000 2.416 146 N HA 0.402 5.142 4.740 -0.000 0.000 0.276 146 N C -2.438 173.252 175.510 0.300 0.000 1.261 146 N CA -0.492 52.697 53.050 0.233 0.000 0.790 146 N CB 2.950 41.553 38.487 0.194 0.000 1.554 146 N HN 0.505 nan 8.380 nan 0.000 0.481 147 Y N 0.173 120.537 120.300 0.107 0.000 2.287 147 Y HA 0.610 5.160 4.550 -0.000 0.000 0.325 147 Y C -1.775 174.179 175.900 0.090 0.000 1.139 147 Y CA -0.743 57.407 58.100 0.082 0.000 1.167 147 Y CB 1.106 39.623 38.460 0.094 0.000 1.158 147 Y HN 0.917 nan 8.280 nan 0.000 0.434 148 A N 6.155 128.902 122.820 -0.123 0.000 2.414 148 A HA 0.851 5.171 4.320 -0.000 0.000 0.286 148 A C -1.595 175.882 177.584 -0.178 0.000 1.073 148 A CA -0.811 51.155 52.037 -0.118 0.000 0.727 148 A CB 1.149 20.164 19.000 0.024 0.000 1.215 148 A HN 0.347 nan 8.150 nan 0.000 0.430 149 K N 1.890 122.164 120.400 -0.211 0.000 2.482 149 K HA 0.244 4.564 4.320 -0.000 0.000 0.251 149 K C -1.512 175.073 176.600 -0.026 0.000 0.936 149 K CA -0.498 55.707 56.287 -0.137 0.000 0.791 149 K CB 2.148 34.494 32.500 -0.257 0.000 1.213 149 K HN 0.740 nan 8.250 nan 0.000 0.428 150 Y N 2.307 122.573 120.300 -0.057 0.000 2.526 150 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 150 Y C -0.019 175.868 175.900 -0.020 0.000 1.156 150 Y CA 0.339 58.422 58.100 -0.027 0.000 1.419 150 Y CB 0.594 39.047 38.460 -0.012 0.000 1.250 150 Y HN 0.583 nan 8.280 nan 0.000 0.540 151 S N 3.919 119.177 115.700 -0.736 0.000 2.548 151 S HA 0.701 5.171 4.470 -0.000 0.000 0.286 151 S C -0.548 173.458 174.600 -0.990 0.000 1.098 151 S CA -0.527 57.236 58.200 -0.728 0.000 0.930 151 S CB 1.133 64.158 63.200 -0.292 0.000 1.070 151 S HN 0.895 nan 8.310 nan 0.000 0.480 170 F N 2.589 122.537 119.950 -0.003 0.000 2.154 170 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 170 F C 2.407 178.209 175.800 0.003 0.000 1.087 170 F CA 2.649 60.651 58.000 0.003 0.000 1.274 170 F CB -0.092 38.907 39.000 -0.001 0.000 1.009 170 F HN 0.463 nan 8.300 nan 0.000 0.485 171 A N 0.102 122.774 122.820 -0.246 0.000 2.019 171 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 171 A C 2.227 179.680 177.584 -0.219 0.000 1.164 171 A CA 1.420 53.255 52.037 -0.336 0.000 0.644 171 A CB -1.532 17.355 19.000 -0.188 0.000 0.805 171 A HN 0.524 nan 8.150 nan 0.000 0.449 172 G N -0.711 108.019 108.800 -0.118 0.000 3.042 172 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 172 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 172 G C 0.787 175.663 174.900 -0.041 0.000 1.166 172 G CA 0.513 45.578 45.100 -0.058 0.000 0.767 172 G HN 0.712 nan 8.290 nan 0.000 0.546 173 G N -0.577 108.187 108.800 -0.060 0.000 2.667 173 G HA2 0.404 4.364 3.960 -0.000 0.000 0.250 173 G HA3 0.404 4.364 3.960 -0.000 0.000 0.250 173 G C 1.322 176.226 174.900 0.006 0.000 1.212 173 G CA 0.292 45.398 45.100 0.010 0.000 0.874 173 G HN 0.318 nan 8.290 nan 0.000 0.561 174 A N 0.449 123.314 122.820 0.076 0.000 1.883 174 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 174 A C 2.353 179.980 177.584 0.071 0.000 1.186 174 A CA 1.946 54.039 52.037 0.094 0.000 0.624 174 A CB -0.616 18.476 19.000 0.154 0.000 0.822 174 A HN 0.803 nan 8.150 nan 0.000 0.444 175 L N -0.925 120.329 121.223 0.052 0.000 1.994 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 175 L C 2.422 179.210 176.870 -0.137 0.000 1.071 175 L CA 2.165 56.940 54.840 -0.108 0.000 0.745 175 L CB -0.391 41.521 42.059 -0.245 0.000 0.892 175 L HN 0.329 nan 8.230 nan 0.000 0.431 176 M N -1.136 118.327 119.600 -0.229 0.000 2.200 176 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 176 M C 1.907 178.121 176.300 -0.142 0.000 1.066 176 M CA 1.579 56.706 55.300 -0.288 0.000 1.127 176 M CB -1.061 31.170 32.600 -0.616 0.000 1.379 176 M HN 0.369 nan 8.290 nan 0.000 0.420 177 D N -0.161 120.197 120.400 -0.070 0.000 2.216 177 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 177 D C 1.748 178.167 176.300 0.197 0.000 0.960 177 D CA 0.964 54.986 54.000 0.037 0.000 0.861 177 D CB 0.490 41.309 40.800 0.031 0.000 0.985 177 D HN 0.162 nan 8.370 nan 0.000 0.493 178 L N -1.036 120.316 121.223 0.215 0.000 2.600 178 L HA 0.383 4.723 4.340 -0.000 0.000 0.213 178 L C 2.353 179.487 176.870 0.441 0.000 1.045 178 L CA 0.696 55.805 54.840 0.449 0.000 0.863 178 L CB -0.567 41.634 42.059 0.237 0.000 1.189 178 L HN 0.064 nan 8.230 nan 0.000 0.484 179 G N -0.050 108.872 108.800 0.203 0.000 2.470 179 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 179 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 179 G C 1.646 176.590 174.900 0.072 0.000 1.121 179 G CA 0.804 45.977 45.100 0.122 0.000 0.766 179 G HN 0.327 nan 8.290 nan 0.000 0.553 180 I N -0.750 119.830 120.570 0.016 0.000 2.315 180 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 180 I C 2.365 178.458 176.117 -0.041 0.000 1.125 180 I CA 1.247 62.502 61.300 -0.076 0.000 1.392 180 I CB 0.025 37.931 38.000 -0.158 0.000 1.065 180 I HN 0.272 nan 8.210 nan 0.000 0.424 181 Y N 1.228 121.576 120.300 0.079 0.000 2.109 181 Y HA -0.108 4.442 4.550 -0.000 0.000 0.285 181 Y C -0.388 175.536 175.900 0.040 0.000 1.131 181 Y CA 1.532 59.637 58.100 0.008 0.000 1.121 181 Y CB -2.266 36.065 38.460 -0.215 0.000 0.987 181 Y HN 0.253 nan 8.280 nan 0.000 0.495 182 P HA -0.154 nan 4.420 nan 0.000 0.218 182 P C 1.497 178.963 177.300 0.277 0.000 1.149 182 P CA 1.553 64.808 63.100 0.259 0.000 0.817 182 P CB -0.091 31.792 31.700 0.305 0.000 0.785 183 L N -2.165 119.146 121.223 0.147 0.000 2.017 183 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 183 L C 2.830 179.701 176.870 0.002 0.000 1.073 183 L CA 1.697 56.568 54.840 0.051 0.000 0.745 183 L CB -1.238 40.767 42.059 -0.091 0.000 0.894 183 L HN -0.095 nan 8.230 nan 0.000 0.432 184 Y N 0.209 120.468 120.300 -0.069 0.000 2.224 184 Y HA -0.254 4.296 4.550 -0.000 0.000 0.289 184 Y C 2.602 178.419 175.900 -0.138 0.000 1.146 184 Y CA 1.242 59.271 58.100 -0.118 0.000 1.182 184 Y CB -0.517 37.833 38.460 -0.183 0.000 0.983 184 Y HN 0.137 nan 8.280 nan 0.000 0.524 185 A N -0.310 122.524 122.820 0.022 0.000 1.877 185 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 185 A C 2.454 180.061 177.584 0.038 0.000 1.186 185 A CA 1.888 53.819 52.037 -0.177 0.000 0.620 185 A CB -1.302 17.655 19.000 -0.073 0.000 0.822 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 A N -0.616 122.407 122.820 0.338 0.000 1.877 186 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 186 A C 2.235 179.959 177.584 0.234 0.000 1.186 186 A CA 1.826 54.104 52.037 0.402 0.000 0.620 186 A CB -1.006 18.311 19.000 0.528 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 V N 0.137 120.162 119.914 0.184 0.000 2.343 187 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 187 V C 2.675 178.853 176.094 0.140 0.000 1.051 187 V CA 2.378 64.782 62.300 0.175 0.000 1.036 187 V CB -0.850 30.997 31.823 0.039 0.000 0.654 187 V HN 0.665 nan 8.190 nan 0.000 0.451 188 R N 0.362 120.886 120.500 0.040 0.000 2.091 188 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 188 R C 2.003 178.220 176.300 -0.139 0.000 1.136 188 R CA 1.935 57.970 56.100 -0.109 0.000 0.959 188 R CB -0.570 29.397 30.300 -0.555 0.000 0.856 188 R HN 0.492 nan 8.270 nan 0.000 0.437 189 L N -1.438 119.633 121.223 -0.253 0.000 2.127 189 L HA 0.084 4.424 4.340 -0.000 0.000 0.203 189 L C 1.219 177.944 176.870 -0.242 0.000 1.080 189 L CA 0.673 55.279 54.840 -0.389 0.000 0.768 189 L CB -0.098 41.448 42.059 -0.856 0.000 0.924 189 L HN 0.141 nan 8.230 nan 0.000 0.444 190 F N -0.619 119.402 119.950 0.118 0.000 2.724 190 F HA 0.454 4.981 4.527 -0.000 0.000 0.306 190 F C 1.417 177.336 175.800 0.199 0.000 1.100 190 F CA -0.022 58.007 58.000 0.048 0.000 1.255 190 F CB -0.456 38.373 39.000 -0.284 0.000 1.072 190 F HN 0.077 nan 8.300 nan 0.000 0.589 191 G N 1.035 110.064 108.800 0.382 0.000 2.681 191 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 191 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 191 G C -0.287 174.887 174.900 0.456 0.000 1.353 191 G CA -0.608 44.720 45.100 0.380 0.000 0.872 191 G HN 0.295 nan 8.290 nan 0.000 0.557 192 K N 0.603 121.216 120.400 0.354 0.000 2.368 192 K HA 0.561 4.881 4.320 -0.000 0.000 0.282 192 K C 0.931 177.581 176.600 0.082 0.000 1.035 192 K CA 0.218 56.632 56.287 0.211 0.000 0.973 192 K CB 0.349 32.968 32.500 0.198 0.000 0.957 192 K HN 1.224 nan 8.250 nan 0.000 0.474 193 A N 3.809 126.497 122.820 -0.221 0.000 2.366 193 A HA 0.081 4.401 4.320 -0.000 0.000 0.249 193 A C 0.593 177.995 177.584 -0.304 0.000 1.084 193 A CA -0.427 51.167 52.037 -0.739 0.000 0.794 193 A CB 0.301 18.789 19.000 -0.854 0.000 1.034 193 A HN 0.942 nan 8.150 nan 0.000 0.491 194 N N -0.173 118.366 118.700 -0.269 0.000 2.216 194 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 194 N C -0.137 175.360 175.510 -0.021 0.000 1.017 194 N CA 1.446 54.446 53.050 -0.084 0.000 0.861 194 N CB -0.064 38.394 38.487 -0.047 0.000 0.986 194 N HN 0.790 nan 8.380 nan 0.000 0.428 195 D N -2.118 118.297 120.400 0.024 0.000 2.725 195 D HA 0.660 5.300 4.640 -0.000 0.000 0.292 195 D C -1.817 174.614 176.300 0.218 0.000 1.288 195 D CA -0.497 53.591 54.000 0.146 0.000 0.784 195 D CB 1.341 42.254 40.800 0.187 0.000 1.308 195 D HN 0.055 nan 8.370 nan 0.000 0.429 196 A N -0.011 122.954 122.820 0.241 0.000 2.594 196 A HA 0.719 5.039 4.320 -0.000 0.000 0.295 196 A C -1.123 176.586 177.584 0.208 0.000 1.071 196 A CA -0.422 51.674 52.037 0.097 0.000 0.685 196 A CB 1.993 20.999 19.000 0.010 0.000 1.285 196 A HN 0.352 nan 8.150 nan 0.000 0.405 197 T N -0.368 114.272 114.554 0.144 0.000 2.883 197 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 197 T C -2.164 172.688 174.700 0.254 0.000 1.117 197 T CA -0.236 62.001 62.100 0.228 0.000 1.006 197 T CB 1.346 70.403 68.868 0.316 0.000 1.191 197 T HN 1.328 nan 8.240 nan 0.000 0.508 198 Y N 2.396 122.760 120.300 0.106 0.000 2.480 198 Y HA 0.523 5.073 4.550 -0.000 0.000 0.329 198 Y C -1.533 174.453 175.900 0.142 0.000 1.127 198 Y CA -0.928 57.237 58.100 0.109 0.000 1.037 198 Y CB 1.382 39.888 38.460 0.077 0.000 1.320 198 Y HN 0.761 nan 8.280 nan 0.000 0.446 199 H N 4.212 123.055 119.070 -0.378 0.000 2.667 199 H HA 0.871 5.427 4.556 -0.000 0.000 0.353 199 H C -1.728 173.269 175.328 -0.553 0.000 1.072 199 H CA -0.108 55.733 56.048 -0.345 0.000 1.214 199 H CB 1.793 31.479 29.762 -0.128 0.000 1.600 199 H HN 0.953 nan 8.280 nan 0.000 0.527 200 A N 3.733 126.201 122.820 -0.586 0.000 2.413 200 A HA 0.392 4.712 4.320 -0.000 0.000 0.307 200 A C -0.736 176.762 177.584 -0.143 0.000 1.087 200 A CA -0.814 51.010 52.037 -0.355 0.000 0.750 200 A CB 1.946 20.770 19.000 -0.292 0.000 1.296 200 A HN 0.618 nan 8.150 nan 0.000 0.423 201 Q N 0.873 120.657 119.800 -0.026 0.000 2.294 201 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 201 Q C -0.693 175.314 176.000 0.013 0.000 0.955 201 Q CA 0.650 56.463 55.803 0.017 0.000 0.936 201 Q CB 0.483 29.249 28.738 0.046 0.000 1.188 201 Q HN 0.648 nan 8.270 nan 0.000 0.420 202 Q N 2.628 122.431 119.800 0.005 0.000 2.387 202 Q HA 0.509 4.849 4.340 -0.000 0.000 0.273 202 Q C -0.696 175.317 176.000 0.021 0.000 1.089 202 Q CA -0.904 54.906 55.803 0.012 0.000 0.824 202 Q CB 1.967 30.696 28.738 -0.014 0.000 1.367 202 Q HN 0.597 nan 8.270 nan 0.000 0.443 203 L N 1.020 122.260 121.223 0.029 0.000 2.476 203 L HA 0.028 4.368 4.340 -0.000 0.000 0.255 203 L C 0.754 177.635 176.870 0.017 0.000 1.218 203 L CA -0.221 54.635 54.840 0.027 0.000 0.819 203 L CB 0.364 42.442 42.059 0.033 0.000 1.119 203 L HN 0.699 nan 8.230 nan 0.000 0.485 204 D N 0.216 120.625 120.400 0.015 0.000 2.221 204 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 204 D C 1.494 177.797 176.300 0.005 0.000 0.982 204 D CA 1.139 55.144 54.000 0.009 0.000 0.857 204 D CB -0.255 40.550 40.800 0.009 0.000 0.934 204 D HN 0.561 nan 8.370 nan 0.000 0.475 205 N N -0.039 118.668 118.700 0.010 0.000 2.521 205 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 205 N C 0.518 176.030 175.510 0.003 0.000 1.146 205 N CA 1.166 54.221 53.050 0.007 0.000 0.893 205 N CB 0.047 38.544 38.487 0.016 0.000 0.975 205 N HN 0.077 nan 8.380 nan 0.000 0.451 206 S N -2.389 113.313 115.700 0.004 0.000 2.765 206 S HA -0.174 4.296 4.470 -0.000 0.000 0.266 206 S C 0.025 174.642 174.600 0.028 0.000 1.302 206 S CA 0.191 58.389 58.200 -0.005 0.000 1.274 206 S CB -2.386 60.793 63.200 -0.035 0.000 1.559 206 S HN 0.247 nan 8.310 nan 0.000 0.658 207 I N 4.607 125.212 120.570 0.059 0.000 2.710 207 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 207 I C 0.715 176.896 176.117 0.107 0.000 1.181 207 I CA 0.083 61.453 61.300 0.117 0.000 1.430 207 I CB -0.158 37.911 38.000 0.115 0.000 1.367 207 I HN 0.531 nan 8.210 nan 0.000 0.577 208 D N 6.753 127.247 120.400 0.157 0.000 2.312 208 D HA 0.131 4.771 4.640 -0.000 0.000 0.252 208 D C 0.789 177.161 176.300 0.120 0.000 1.150 208 D CA -0.445 53.640 54.000 0.142 0.000 0.870 208 D CB 1.716 42.658 40.800 0.237 0.000 1.153 208 D HN 0.385 nan 8.370 nan 0.000 0.457 209 L N 2.154 123.430 121.223 0.089 0.000 2.095 209 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 209 L C 0.524 177.452 176.870 0.097 0.000 1.080 209 L CA 0.943 55.831 54.840 0.080 0.000 0.759 209 L CB -0.491 41.609 42.059 0.068 0.000 0.914 209 L HN 0.599 nan 8.230 nan 0.000 0.439 210 N N -1.991 116.773 118.700 0.107 0.000 2.961 210 N HA 0.616 5.356 4.740 -0.000 0.000 0.245 210 N C -0.777 174.801 175.510 0.113 0.000 1.404 210 N CA -0.276 52.853 53.050 0.130 0.000 0.880 210 N CB 1.327 39.878 38.487 0.107 0.000 1.461 210 N HN -0.039 nan 8.380 nan 0.000 0.510 211 G N -0.764 108.130 108.800 0.156 0.000 2.576 211 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 211 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 211 G C -2.316 172.679 174.900 0.157 0.000 1.442 211 G CA -0.716 44.368 45.100 -0.026 0.000 0.792 211 G HN 0.630 nan 8.290 nan 0.000 0.491 212 D N -0.476 119.954 120.400 0.051 0.000 2.646 212 D HA 0.620 5.260 4.640 -0.000 0.000 0.245 212 D C -0.103 176.373 176.300 0.293 0.000 1.099 212 D CA -0.143 54.016 54.000 0.264 0.000 0.849 212 D CB 2.426 43.419 40.800 0.322 0.000 1.448 212 D HN 0.730 nan 8.370 nan 0.000 0.489 213 G N 0.563 109.581 108.800 0.364 0.000 2.725 213 G HA2 0.751 4.711 3.960 -0.000 0.000 0.288 213 G HA3 0.751 4.711 3.960 -0.000 0.000 0.288 213 G C -1.204 173.800 174.900 0.173 0.000 1.399 213 G CA -0.577 44.716 45.100 0.323 0.000 0.859 213 G HN 0.428 nan 8.290 nan 0.000 0.479 214 I N 0.122 120.687 120.570 -0.007 0.000 2.569 214 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 214 I C -0.720 175.078 176.117 -0.532 0.000 1.088 214 I CA -0.644 60.501 61.300 -0.258 0.000 1.047 214 I CB 2.379 40.119 38.000 -0.432 0.000 1.237 214 I HN 0.119 nan 8.210 nan 0.000 0.421 215 L N 5.315 126.316 121.223 -0.370 0.000 2.275 215 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 215 L C -1.075 175.540 176.870 -0.425 0.000 1.046 215 L CA -0.439 54.196 54.840 -0.341 0.000 0.805 215 L CB 0.630 42.680 42.059 -0.014 0.000 1.193 215 L HN 0.372 nan 8.230 nan 0.000 0.426 216 F N 2.535 122.407 119.950 -0.131 0.000 2.385 216 F HA 0.446 4.973 4.527 -0.000 0.000 0.360 216 F C 0.028 175.618 175.800 -0.350 0.000 1.122 216 F CA -0.493 57.427 58.000 -0.134 0.000 1.090 216 F CB 0.387 39.337 39.000 -0.084 0.000 1.150 216 F HN 0.233 nan 8.300 nan 0.000 0.472 217 Y N 3.336 123.573 120.300 -0.105 0.000 2.568 217 Y HA 0.355 4.905 4.550 -0.000 0.000 0.327 217 Y C -1.232 174.509 175.900 -0.263 0.000 1.163 217 Y CA -1.954 55.955 58.100 -0.319 0.000 1.219 217 Y CB 0.478 38.406 38.460 -0.887 0.000 1.308 217 Y HN 0.323 nan 8.280 nan 0.000 0.503 218 P HA -0.159 nan 4.420 nan 0.000 0.216 218 P C 0.089 177.369 177.300 -0.033 0.000 1.153 218 P CA 1.910 64.989 63.100 -0.034 0.000 0.858 218 P CB 0.322 32.022 31.700 0.001 0.000 0.789 219 D N -3.446 116.907 120.400 -0.079 0.000 2.469 219 D HA 0.158 4.798 4.640 -0.000 0.000 0.215 219 D C 0.115 176.510 176.300 0.158 0.000 1.154 219 D CA 0.111 54.143 54.000 0.055 0.000 0.832 219 D CB 0.477 41.355 40.800 0.129 0.000 1.008 219 D HN 0.304 nan 8.370 nan 0.000 0.506 220 Y N -0.621 119.736 120.300 0.096 0.000 2.713 220 Y HA 0.424 4.974 4.550 0.000 0.000 0.335 220 Y C -1.420 174.564 175.900 0.141 0.000 1.222 220 Y CA -1.458 56.684 58.100 0.070 0.000 1.061 220 Y CB 0.549 38.988 38.460 -0.034 0.000 1.314 220 Y HN -0.221 nan 8.280 nan 0.000 0.453 221 Q N 0.668 120.681 119.800 0.355 0.000 2.451 221 Q HA 0.873 5.213 4.340 -0.000 0.000 0.281 221 Q C -2.017 174.120 176.000 0.229 0.000 1.099 221 Q CA -1.375 54.587 55.803 0.265 0.000 0.806 221 Q CB 3.212 32.075 28.738 0.208 0.000 1.419 221 Q HN 0.603 nan 8.270 nan 0.000 0.427 222 V N 1.641 121.639 119.914 0.141 0.000 2.443 222 V HA 0.206 4.326 4.120 -0.000 0.000 0.293 222 V C -0.892 175.240 176.094 0.064 0.000 1.021 222 V CA -0.757 61.581 62.300 0.063 0.000 0.848 222 V CB 1.081 32.937 31.823 0.056 0.000 0.998 222 V HN 0.858 nan 8.190 nan 0.000 0.424 223 H N 6.100 125.181 119.070 0.018 0.000 2.683 223 H HA 0.494 5.049 4.556 -0.000 0.000 0.339 223 H C -0.756 174.632 175.328 0.099 0.000 1.081 223 H CA -0.324 55.759 56.048 0.058 0.000 1.432 223 H CB 0.683 30.503 29.762 0.096 0.000 1.462 223 H HN 0.417 nan 8.280 nan 0.000 0.557 224 I N 5.566 125.913 120.570 -0.373 0.000 2.436 224 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 224 I C -0.165 175.747 176.117 -0.342 0.000 1.010 224 I CA -0.698 60.463 61.300 -0.232 0.000 1.098 224 I CB 1.326 39.325 38.000 -0.001 0.000 1.266 224 I HN 0.620 nan 8.210 nan 0.000 0.434 225 K N 4.790 125.078 120.400 -0.185 0.000 2.270 225 K HA 0.856 5.176 4.320 -0.000 0.000 0.255 225 K C -1.353 175.337 176.600 0.150 0.000 0.936 225 K CA -0.437 55.867 56.287 0.029 0.000 0.809 225 K CB 2.587 35.140 32.500 0.089 0.000 1.131 225 K HN 0.785 nan 8.250 nan 0.000 0.427 226 A N 1.974 124.920 122.820 0.209 0.000 2.435 226 A HA 0.853 5.173 4.320 -0.000 0.000 0.304 226 A C -0.970 176.715 177.584 0.168 0.000 1.064 226 A CA -0.610 51.543 52.037 0.194 0.000 0.727 226 A CB 1.972 21.089 19.000 0.195 0.000 1.284 226 A HN 0.761 nan 8.150 nan 0.000 0.415 227 G N 0.225 109.087 108.800 0.104 0.000 2.755 227 G HA2 0.498 4.458 3.960 -0.000 0.000 0.297 227 G HA3 0.498 4.458 3.960 -0.000 0.000 0.297 227 G C -0.281 174.635 174.900 0.028 0.000 1.441 227 G CA -0.110 45.039 45.100 0.081 0.000 0.964 227 G HN 0.978 nan 8.290 nan 0.000 0.540 228 K N -0.285 120.137 120.400 0.036 0.000 2.440 228 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 228 K C 0.645 177.245 176.600 0.001 0.000 1.112 228 K CA 0.079 56.360 56.287 -0.009 0.000 1.036 228 K CB 0.405 32.894 32.500 -0.018 0.000 0.935 228 K HN 0.351 nan 8.250 nan 0.000 0.564 229 N N 2.075 120.823 118.700 0.080 0.000 2.205 229 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 229 N C 0.468 176.140 175.510 0.271 0.000 1.128 229 N CA -0.352 52.807 53.050 0.181 0.000 0.867 229 N CB 0.083 38.653 38.487 0.137 0.000 0.996 229 N HN 0.497 nan 8.380 nan 0.000 0.503 230 I N -3.475 117.204 120.570 0.180 0.000 2.828 230 I HA 0.594 4.764 4.170 -0.000 0.000 0.302 230 I C -1.311 174.871 176.117 0.109 0.000 1.101 230 I CA -0.840 60.540 61.300 0.133 0.000 1.031 230 I CB 2.414 40.469 38.000 0.090 0.000 1.231 230 I HN -0.337 nan 8.210 nan 0.000 0.427 231 T N 2.698 117.300 114.554 0.079 0.000 2.770 231 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 231 T C -0.414 174.311 174.700 0.041 0.000 0.988 231 T CA -0.417 61.713 62.100 0.050 0.000 0.957 231 T CB 1.259 70.157 68.868 0.050 0.000 0.930 231 T HN 0.660 nan 8.240 nan 0.000 0.443 232 S N 2.327 118.051 115.700 0.039 0.000 2.451 232 S HA 0.377 4.847 4.470 -0.000 0.000 0.301 232 S C 0.380 175.013 174.600 0.055 0.000 1.116 232 S CA -0.785 57.450 58.200 0.058 0.000 1.093 232 S CB 0.318 63.568 63.200 0.084 0.000 1.017 232 S HN 0.679 nan 8.310 nan 0.000 0.482 233 N N 3.394 122.126 118.700 0.054 0.000 2.234 233 N HA 0.296 5.036 4.740 -0.000 0.000 0.227 233 N C -0.607 174.938 175.510 0.059 0.000 1.151 233 N CA -0.197 52.883 53.050 0.050 0.000 0.865 233 N CB 0.229 38.736 38.487 0.034 0.000 1.066 233 N HN 0.451 nan 8.380 nan 0.000 0.515 234 L N 1.722 122.992 121.223 0.079 0.000 2.490 234 L HA 0.179 4.519 4.340 -0.000 0.000 0.274 234 L C -1.803 175.121 176.870 0.089 0.000 1.201 234 L CA -1.371 53.523 54.840 0.091 0.000 0.869 234 L CB -0.023 42.110 42.059 0.123 0.000 1.123 234 L HN -0.099 nan 8.230 nan 0.000 0.484 235 P HA 0.031 nan 4.420 nan 0.000 0.271 235 P C -0.924 176.436 177.300 0.100 0.000 1.244 235 P CA -0.433 62.702 63.100 0.059 0.000 0.793 235 P CB 0.489 32.213 31.700 0.040 0.000 0.984 236 C N 1.096 120.445 119.300 0.083 0.000 2.329 236 C HA 0.410 4.870 4.460 -0.000 0.000 0.329 236 C C 0.361 175.446 174.990 0.158 0.000 1.275 236 C CA -0.185 58.941 59.018 0.180 0.000 1.726 236 C CB -0.173 27.615 27.740 0.079 0.000 2.291 236 C HN 0.515 nan 8.230 nan 0.000 0.514 237 E N 1.831 122.125 120.200 0.156 0.000 2.212 237 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 237 E C -1.165 175.287 176.600 -0.248 0.000 0.902 237 E CA -0.403 55.936 56.400 -0.102 0.000 0.779 237 E CB 1.833 31.384 29.700 -0.248 0.000 1.172 237 E HN 0.552 nan 8.360 nan 0.000 0.409 238 I N 3.097 123.522 120.570 -0.242 0.000 2.418 238 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 238 I C -1.126 174.820 176.117 -0.284 0.000 1.008 238 I CA -0.795 60.377 61.300 -0.214 0.000 1.104 238 I CB 0.746 38.854 38.000 0.181 0.000 1.264 238 I HN 0.409 nan 8.210 nan 0.000 0.438 239 Y N 4.023 124.353 120.300 0.049 0.000 2.310 239 Y HA 0.586 5.136 4.550 -0.000 0.000 0.326 239 Y C 0.902 176.825 175.900 0.038 0.000 1.151 239 Y CA -0.782 57.347 58.100 0.048 0.000 1.195 239 Y CB 1.328 39.800 38.460 0.020 0.000 1.210 239 Y HN 0.544 nan 8.280 nan 0.000 0.483 240 T N -3.707 110.997 114.554 0.250 0.000 2.887 240 T HA 0.263 4.613 4.350 -0.000 0.000 0.292 240 T C 0.987 175.798 174.700 0.184 0.000 1.087 240 T CA -0.249 61.959 62.100 0.180 0.000 1.009 240 T CB 1.241 70.240 68.868 0.220 0.000 1.203 240 T HN 0.672 nan 8.240 nan 0.000 0.518 241 T N -1.230 113.407 114.554 0.138 0.000 2.849 241 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 241 T C 1.115 175.946 174.700 0.218 0.000 1.066 241 T CA 1.711 63.910 62.100 0.165 0.000 1.130 241 T CB -0.702 68.232 68.868 0.111 0.000 0.864 241 T HN 0.819 nan 8.240 nan 0.000 0.481 242 D N 0.480 120.956 120.400 0.127 0.000 2.369 242 D HA 0.417 5.057 4.640 -0.000 0.000 0.211 242 D C 1.059 177.175 176.300 -0.307 0.000 1.077 242 D CA 0.288 54.285 54.000 -0.004 0.000 0.842 242 D CB 0.199 41.061 40.800 0.104 0.000 0.947 242 D HN 0.667 nan 8.370 nan 0.000 0.509 243 G N -0.863 107.791 108.800 -0.244 0.000 2.398 243 G HA2 0.299 4.259 3.960 -0.000 0.000 0.251 243 G HA3 0.299 4.259 3.960 -0.000 0.000 0.251 243 G C -1.515 173.281 174.900 -0.174 0.000 1.277 243 G CA -0.459 44.361 45.100 -0.467 0.000 0.927 243 G HN 0.098 nan 8.290 nan 0.000 0.477 244 T N 0.634 114.907 114.554 -0.469 0.000 2.928 244 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 244 T C -1.112 173.471 174.700 -0.195 0.000 1.000 244 T CA -0.311 61.708 62.100 -0.134 0.000 0.989 244 T CB 1.823 70.694 68.868 0.004 0.000 1.005 244 T HN 0.762 nan 8.240 nan 0.000 0.442 245 L N 3.783 125.079 121.223 0.123 0.000 2.265 245 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 245 L C -0.186 176.696 176.870 0.020 0.000 1.058 245 L CA 0.395 55.338 54.840 0.171 0.000 0.809 245 L CB 0.748 42.989 42.059 0.303 0.000 1.179 245 L HN 0.638 nan 8.230 nan 0.000 0.429 246 T N 6.617 121.156 114.554 -0.025 0.000 2.770 246 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 246 T C -0.294 174.371 174.700 -0.060 0.000 0.988 246 T CA -0.363 61.717 62.100 -0.033 0.000 0.957 246 T CB 0.674 69.521 68.868 -0.035 0.000 0.930 246 T HN 0.403 nan 8.240 nan 0.000 0.443 247 L N 4.059 125.246 121.223 -0.060 0.000 2.317 247 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 247 L C 1.858 178.672 176.870 -0.093 0.000 1.024 247 L CA -1.085 53.684 54.840 -0.119 0.000 0.810 247 L CB 1.163 43.114 42.059 -0.181 0.000 1.240 247 L HN 0.645 nan 8.230 nan 0.000 0.427 248 N N 1.243 119.878 118.700 -0.107 0.000 2.223 248 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 248 N C 0.432 175.907 175.510 -0.059 0.000 1.016 248 N CA 1.463 54.469 53.050 -0.074 0.000 0.863 248 N CB -0.079 38.358 38.487 -0.083 0.000 0.983 248 N HN 0.818 nan 8.380 nan 0.000 0.429 249 T N -2.853 111.640 114.554 -0.101 0.000 2.754 249 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 249 T C 0.254 174.844 174.700 -0.184 0.000 1.205 249 T CA -0.639 61.406 62.100 -0.091 0.000 1.009 249 T CB 0.903 69.727 68.868 -0.073 0.000 1.368 249 T HN 0.032 nan 8.240 nan 0.000 0.509 250 I N -1.367 119.090 120.570 -0.188 0.000 3.927 250 I HA 0.523 4.693 4.170 -0.000 0.000 0.332 250 I C -0.275 175.791 176.117 -0.085 0.000 1.485 250 I CA -0.746 60.431 61.300 -0.206 0.000 1.131 250 I CB -0.649 37.163 38.000 -0.313 0.000 1.092 250 I HN 0.767 nan 8.210 nan 0.000 0.410 251 E N -1.125 118.970 120.200 -0.174 0.000 2.321 251 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 251 E C -0.126 176.430 176.600 -0.073 0.000 0.902 251 E CA -0.988 55.315 56.400 -0.163 0.000 0.758 251 E CB 0.451 29.839 29.700 -0.520 0.000 1.213 251 E HN 0.233 nan 8.360 nan 0.000 0.426 252 H N 1.663 120.650 119.070 -0.138 0.000 2.692 252 H HA -0.175 4.381 4.556 0.000 0.000 0.316 252 H C -0.749 174.491 175.328 -0.146 0.000 1.176 252 H CA 0.197 56.171 56.048 -0.122 0.000 1.142 252 H CB -1.221 28.476 29.762 -0.107 0.000 1.475 252 H HN 0.682 nan 8.280 nan 0.000 0.423 253 I N 0.628 121.087 120.570 -0.185 0.000 2.752 253 I HA -0.112 4.058 4.170 -0.000 0.000 0.289 253 I C 1.929 177.874 176.117 -0.286 0.000 1.197 253 I CA 0.887 62.028 61.300 -0.265 0.000 1.432 253 I CB 0.583 38.357 38.000 -0.378 0.000 1.359 253 I HN 0.433 nan 8.210 nan 0.000 0.571 254 R N 3.589 123.936 120.500 -0.255 0.000 2.221 254 R HA 0.103 4.443 4.340 -0.000 0.000 0.195 254 R C 0.122 176.308 176.300 -0.191 0.000 0.956 254 R CA 0.543 56.501 56.100 -0.238 0.000 1.064 254 R CB 0.547 30.717 30.300 -0.216 0.000 1.049 254 R HN 0.830 nan 8.270 nan 0.000 0.534 255 S N -0.931 114.661 115.700 -0.181 0.000 2.541 255 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 255 S C -1.330 173.166 174.600 -0.172 0.000 1.133 255 S CA -0.730 57.374 58.200 -0.160 0.000 0.876 255 S CB 2.308 65.433 63.200 -0.125 0.000 1.105 255 S HN 0.162 nan 8.310 nan 0.000 0.470 256 A N 2.286 125.000 122.820 -0.176 0.000 2.414 256 A HA 0.773 5.093 4.320 -0.000 0.000 0.286 256 A C -1.085 176.389 177.584 -0.184 0.000 1.073 256 A CA -0.609 51.314 52.037 -0.190 0.000 0.727 256 A CB 0.498 19.354 19.000 -0.241 0.000 1.215 256 A HN 0.874 nan 8.150 nan 0.000 0.430 257 I N 2.280 122.769 120.570 -0.136 0.000 2.466 257 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 257 I C -0.963 175.125 176.117 -0.048 0.000 1.026 257 I CA -0.489 60.751 61.300 -0.100 0.000 1.078 257 I CB 1.958 39.913 38.000 -0.075 0.000 1.249 257 I HN 0.683 nan 8.210 nan 0.000 0.429 258 F N 5.384 125.229 119.950 -0.176 0.000 2.411 258 F HA 0.499 5.026 4.527 -0.000 0.000 0.350 258 F C -0.006 175.787 175.800 -0.012 0.000 1.114 258 F CA 0.016 57.976 58.000 -0.067 0.000 1.135 258 F CB 1.185 40.196 39.000 0.019 0.000 1.120 258 F HN 0.313 nan 8.300 nan 0.000 0.495 259 T N 6.020 120.164 114.554 -0.683 0.000 2.786 259 T HA 0.262 4.612 4.350 -0.000 0.000 0.283 259 T C -0.593 173.661 174.700 -0.744 0.000 0.992 259 T CA -0.763 61.052 62.100 -0.476 0.000 0.954 259 T CB 0.907 69.620 68.868 -0.259 0.000 0.934 259 T HN 0.624 nan 8.240 nan 0.000 0.440 260 D N 0.846 121.028 120.400 -0.363 0.000 2.447 260 D HA 0.056 4.696 4.640 -0.000 0.000 0.265 260 D C 0.930 177.132 176.300 -0.164 0.000 1.250 260 D CA -0.386 53.466 54.000 -0.246 0.000 1.046 260 D CB 0.440 41.262 40.800 0.037 0.000 1.095 260 D HN 0.384 nan 8.370 nan 0.000 0.555 261 H N -1.385 117.686 119.070 0.002 0.000 2.546 261 H HA 0.034 4.590 4.556 -0.000 0.000 0.277 261 H C 0.782 176.111 175.328 0.002 0.000 1.004 261 H CA 0.814 56.862 56.048 0.000 0.000 1.231 261 H CB 0.152 29.927 29.762 0.021 0.000 1.382 261 H HN 0.420 nan 8.280 nan 0.000 0.580 262 Q N -0.962 118.900 119.800 0.103 0.000 2.282 262 Q HA 0.251 4.591 4.340 -0.000 0.000 0.206 262 Q C 1.407 177.429 176.000 0.035 0.000 0.878 262 Q CA 0.466 56.308 55.803 0.065 0.000 0.944 262 Q CB 0.946 29.721 28.738 0.060 0.000 1.100 262 Q HN 0.495 nan 8.270 nan 0.000 0.509 263 G N 0.171 108.981 108.800 0.018 0.000 2.175 263 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 263 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 263 G C -0.131 174.764 174.900 -0.009 0.000 0.982 263 G CA -0.259 44.839 45.100 -0.003 0.000 0.641 263 G HN 0.294 nan 8.290 nan 0.000 0.527 264 N N 1.472 120.176 118.700 0.006 0.000 2.483 264 N HA 0.254 4.994 4.740 -0.000 0.000 0.264 264 N C 0.332 175.854 175.510 0.021 0.000 1.197 264 N CA 0.573 53.636 53.050 0.022 0.000 0.927 264 N CB 0.545 39.060 38.487 0.047 0.000 1.065 264 N HN 0.597 nan 8.380 nan 0.000 0.461 265 Q N 0.758 120.571 119.800 0.022 0.000 2.245 265 Q HA 0.543 4.883 4.340 -0.000 0.000 0.256 265 Q C -0.754 175.285 176.000 0.064 0.000 0.942 265 Q CA -0.710 55.108 55.803 0.025 0.000 0.896 265 Q CB 2.141 30.876 28.738 -0.006 0.000 1.272 265 Q HN 0.249 nan 8.270 nan 0.000 0.442 266 V N 2.473 122.451 119.914 0.108 0.000 2.540 266 V HA 0.221 4.341 4.120 -0.000 0.000 0.302 266 V C -0.707 175.390 176.094 0.005 0.000 1.035 266 V CA -0.729 61.625 62.300 0.090 0.000 0.873 266 V CB 1.994 33.923 31.823 0.177 0.000 0.992 266 V HN 0.708 nan 8.190 nan 0.000 0.428 267 Q N 2.765 122.544 119.800 -0.035 0.000 2.243 267 Q HA 0.605 4.945 4.340 -0.000 0.000 0.252 267 Q C -1.097 174.823 176.000 -0.132 0.000 0.909 267 Q CA -0.375 55.376 55.803 -0.087 0.000 0.922 267 Q CB 1.556 30.255 28.738 -0.065 0.000 1.215 267 Q HN 0.567 nan 8.270 nan 0.000 0.427 268 L N 5.441 126.541 121.223 -0.204 0.000 2.357 268 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 268 L C -1.951 174.832 176.870 -0.144 0.000 1.080 268 L CA -1.729 52.982 54.840 -0.215 0.000 0.803 268 L CB 0.706 42.572 42.059 -0.322 0.000 1.174 268 L HN 0.622 nan 8.230 nan 0.000 0.443 269 P HA 0.176 nan 4.420 nan 0.000 0.252 269 P C -0.907 176.332 177.300 -0.103 0.000 1.727 269 P CA -0.093 62.954 63.100 -0.088 0.000 1.134 269 P CB -0.140 31.524 31.700 -0.060 0.000 1.876 270 I N 2.483 122.979 120.570 -0.123 0.000 2.359 270 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 270 I C 0.454 176.495 176.117 -0.126 0.000 0.987 270 I CA -0.571 60.645 61.300 -0.141 0.000 1.225 270 I CB 1.507 39.399 38.000 -0.179 0.000 1.366 270 I HN 0.252 nan 8.210 nan 0.000 0.466 271 Q N 5.323 125.051 119.800 -0.120 0.000 2.490 271 Q HA 0.254 4.594 4.340 -0.000 0.000 0.255 271 Q C -0.597 175.328 176.000 -0.124 0.000 0.997 271 Q CA -0.602 55.134 55.803 -0.111 0.000 0.709 271 Q CB 1.377 30.064 28.738 -0.084 0.000 1.255 271 Q HN 0.645 nan 8.270 nan 0.000 0.486 272 Q N 1.599 121.298 119.800 -0.168 0.000 2.361 272 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 272 Q C -0.406 175.525 176.000 -0.114 0.000 1.022 272 Q CA -0.105 55.573 55.803 -0.208 0.000 0.898 272 Q CB 0.935 29.416 28.738 -0.429 0.000 1.246 272 Q HN 0.552 nan 8.270 nan 0.000 0.410 273 A N 3.566 126.380 122.820 -0.010 0.000 2.386 273 A HA 0.235 4.555 4.320 -0.000 0.000 0.246 273 A C -1.531 176.097 177.584 0.075 0.000 1.089 273 A CA -1.275 50.785 52.037 0.039 0.000 0.790 273 A CB -0.338 18.696 19.000 0.058 0.000 1.042 273 A HN 0.824 nan 8.150 nan 0.000 0.497 274 P HA -0.063 nan 4.420 nan 0.000 0.216 274 P C 0.142 177.179 177.300 -0.440 0.000 1.150 274 P CA 1.459 64.451 63.100 -0.181 0.000 0.837 274 P CB 0.060 31.692 31.700 -0.113 0.000 0.786 275 H N -3.529 115.532 119.070 -0.014 0.000 2.946 275 H HA 0.186 4.742 4.556 0.000 0.000 0.365 275 H C 1.050 176.174 175.328 -0.340 0.000 1.197 275 H CA 0.017 55.960 56.048 -0.175 0.000 1.131 275 H CB 1.327 31.006 29.762 -0.138 0.000 1.849 275 H HN -0.160 nan 8.280 nan 0.000 0.555 276 T N -2.025 112.299 114.554 -0.383 0.000 2.962 276 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 276 T C 1.405 176.024 174.700 -0.135 0.000 1.088 276 T CA 1.005 62.847 62.100 -0.430 0.000 1.127 276 T CB 0.030 68.693 68.868 -0.342 0.000 0.883 276 T HN 0.427 nan 8.240 nan 0.000 0.493 277 M N 0.757 120.310 119.600 -0.078 0.000 2.333 277 M HA 0.212 4.692 4.480 -0.000 0.000 0.257 277 M C 1.885 178.126 176.300 -0.100 0.000 1.078 277 M CA 0.041 55.310 55.300 -0.051 0.000 1.005 277 M CB 0.039 32.629 32.600 -0.018 0.000 1.444 277 M HN 0.135 nan 8.290 nan 0.000 0.496 278 T N 1.088 115.601 114.554 -0.069 0.000 2.665 278 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 278 T C 1.573 176.210 174.700 -0.105 0.000 1.035 278 T CA 1.780 63.839 62.100 -0.069 0.000 1.151 278 T CB -0.155 68.709 68.868 -0.007 0.000 0.862 278 T HN 0.495 nan 8.240 nan 0.000 0.438 279 E N 0.816 120.961 120.200 -0.092 0.000 2.072 279 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 279 E C 2.444 178.890 176.600 -0.256 0.000 0.982 279 E CA 1.146 57.479 56.400 -0.112 0.000 0.803 279 E CB -0.094 29.580 29.700 -0.044 0.000 0.755 279 E HN 0.766 nan 8.360 nan 0.000 0.453 280 E N 0.837 120.831 120.200 -0.343 0.000 2.077 280 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 280 E C 2.104 178.122 176.600 -0.970 0.000 0.989 280 E CA 1.294 57.174 56.400 -0.867 0.000 0.800 280 E CB -0.311 29.031 29.700 -0.598 0.000 0.746 280 E HN 0.018 nan 8.360 nan 0.000 0.452 281 V N 1.686 121.355 119.914 -0.408 0.000 2.343 281 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 281 V C 2.614 178.672 176.094 -0.060 0.000 1.051 281 V CA 1.973 64.153 62.300 -0.201 0.000 1.036 281 V CB -0.713 30.910 31.823 -0.335 0.000 0.654 281 V HN 0.535 nan 8.190 nan 0.000 0.451 282 A N -0.312 122.427 122.820 -0.134 0.000 1.930 282 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 282 A C 2.398 179.930 177.584 -0.086 0.000 1.175 282 A CA 1.916 53.913 52.037 -0.067 0.000 0.627 282 A CB -0.668 18.282 19.000 -0.083 0.000 0.815 282 A HN 0.562 nan 8.150 nan 0.000 0.443 283 A N -0.780 121.879 122.820 -0.268 0.000 1.898 283 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 283 A C 1.869 179.377 177.584 -0.127 0.000 1.181 283 A CA 1.519 53.431 52.037 -0.208 0.000 0.620 283 A CB -0.712 17.994 19.000 -0.490 0.000 0.819 283 A HN 0.436 nan 8.150 nan 0.000 0.442 284 F N 0.320 120.114 119.950 -0.261 0.000 2.186 284 F HA -0.013 4.514 4.527 0.000 0.000 0.299 284 F C 2.785 178.478 175.800 -0.178 0.000 1.090 284 F CA 0.310 58.047 58.000 -0.438 0.000 1.307 284 F CB -1.170 37.580 39.000 -0.417 0.000 1.019 284 F HN 0.258 nan 8.300 nan 0.000 0.489 285 A N -0.589 122.301 122.820 0.117 0.000 1.877 285 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 285 A C 2.095 179.671 177.584 -0.014 0.000 1.186 285 A CA 2.015 54.020 52.037 -0.054 0.000 0.620 285 A CB -1.229 17.666 19.000 -0.175 0.000 0.822 285 A HN 0.444 nan 8.150 nan 0.000 0.443 286 H N -1.025 118.007 119.070 -0.063 0.000 2.353 286 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 286 H C 1.884 177.174 175.328 -0.064 0.000 1.090 286 H CA 2.176 58.196 56.048 -0.047 0.000 1.327 286 H CB -0.255 29.499 29.762 -0.014 0.000 1.383 286 H HN 0.388 nan 8.280 nan 0.000 0.508 287 M N -0.166 119.352 119.600 -0.136 0.000 2.086 287 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 287 M C 2.010 178.030 176.300 -0.466 0.000 1.067 287 M CA 1.600 56.713 55.300 -0.311 0.000 1.116 287 M CB -0.483 31.994 32.600 -0.204 0.000 1.348 287 M HN 0.376 nan 8.290 nan 0.000 0.407 288 I N -0.575 119.767 120.570 -0.381 0.000 2.226 288 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 288 I C 2.294 178.340 176.117 -0.118 0.000 1.100 288 I CA 1.421 62.534 61.300 -0.311 0.000 1.374 288 I CB -0.485 37.390 38.000 -0.208 0.000 1.057 288 I HN 0.418 nan 8.210 nan 0.000 0.413 289 Q N 0.033 119.767 119.800 -0.111 0.000 2.137 289 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 289 Q C 0.471 176.428 176.000 -0.072 0.000 0.960 289 Q CA 0.864 56.633 55.803 -0.056 0.000 0.847 289 Q CB 0.248 28.971 28.738 -0.024 0.000 0.915 289 Q HN 0.506 nan 8.270 nan 0.000 0.448 290 Q N 0.606 120.298 119.800 -0.180 0.000 2.932 290 Q HA 0.291 4.631 4.340 -0.000 0.000 0.248 290 Q C -2.540 173.306 176.000 -0.257 0.000 0.982 290 Q CA -1.796 53.886 55.803 -0.203 0.000 0.730 290 Q CB 1.691 30.289 28.738 -0.233 0.000 1.249 290 Q HN 0.041 nan 8.270 nan 0.000 0.476 291 P HA -0.028 nan 4.420 nan 0.000 0.267 291 P C -0.705 176.552 177.300 -0.071 0.000 1.205 291 P CA 0.069 63.123 63.100 -0.077 0.000 0.765 291 P CB 0.620 32.399 31.700 0.132 0.000 0.828 292 D N 3.366 123.707 120.400 -0.098 0.000 2.464 292 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 292 D C 0.883 177.179 176.300 -0.006 0.000 1.104 292 D CA -0.327 53.639 54.000 -0.056 0.000 0.883 292 D CB 0.402 41.152 40.800 -0.084 0.000 1.050 292 D HN 0.158 nan 8.370 nan 0.000 0.524 293 L N 2.809 124.070 121.223 0.063 0.000 2.141 293 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 293 L C 1.891 178.840 176.870 0.131 0.000 1.094 293 L CA 0.676 55.609 54.840 0.155 0.000 0.763 293 L CB -0.217 41.921 42.059 0.131 0.000 0.908 293 L HN 0.393 nan 8.230 nan 0.000 0.437 294 N N -0.026 118.708 118.700 0.057 0.000 2.120 294 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 294 N C 1.789 177.303 175.510 0.006 0.000 1.024 294 N CA 0.762 53.833 53.050 0.035 0.000 0.852 294 N CB -0.038 38.462 38.487 0.023 0.000 1.003 294 N HN 0.125 nan 8.380 nan 0.000 0.424 295 L N 0.337 121.526 121.223 -0.056 0.000 2.056 295 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 295 L C 2.065 178.685 176.870 -0.415 0.000 1.078 295 L CA 1.474 56.196 54.840 -0.196 0.000 0.749 295 L CB -0.840 41.070 42.059 -0.248 0.000 0.901 295 L HN 0.188 nan 8.230 nan 0.000 0.433 296 Y N 0.124 120.164 120.300 -0.433 0.000 2.114 296 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 296 Y C 2.519 178.481 175.900 0.103 0.000 1.165 296 Y CA 2.086 60.061 58.100 -0.208 0.000 1.148 296 Y CB -0.395 38.112 38.460 0.079 0.000 0.972 296 Y HN 0.322 nan 8.280 nan 0.000 0.504 297 Q N -0.437 119.337 119.800 -0.043 0.000 2.170 297 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 297 Q C 2.374 178.445 176.000 0.117 0.000 0.976 297 Q CA 2.133 57.915 55.803 -0.035 0.000 0.858 297 Q CB -0.980 27.780 28.738 0.038 0.000 0.907 297 Q HN 0.748 nan 8.270 nan 0.000 0.433 298 T N -2.715 111.928 114.554 0.148 0.000 2.812 298 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 298 T C 1.507 176.515 174.700 0.513 0.000 1.042 298 T CA 0.701 62.977 62.100 0.293 0.000 1.140 298 T CB -0.351 68.671 68.868 0.257 0.000 0.870 298 T HN 0.163 nan 8.240 nan 0.000 0.445 299 W N 1.749 123.241 121.300 0.320 0.000 2.335 299 W HA 0.125 4.785 4.660 -0.000 0.000 0.311 299 W C 2.325 179.007 176.519 0.272 0.000 1.213 299 W CA -0.180 57.361 57.345 0.327 0.000 1.274 299 W CB -1.468 28.284 29.460 0.486 0.000 1.148 299 W HN 0.280 nan 8.180 nan 0.000 0.498 300 L N -1.439 120.058 121.223 0.458 0.000 2.017 300 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 300 L C 2.451 179.640 176.870 0.532 0.000 1.073 300 L CA 1.816 56.933 54.840 0.463 0.000 0.745 300 L CB -1.282 40.829 42.059 0.087 0.000 0.894 300 L HN -0.064 nan 8.230 nan 0.000 0.432 301 Y N 1.110 121.595 120.300 0.309 0.000 2.145 301 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 301 Y C 2.354 178.384 175.900 0.216 0.000 1.145 301 Y CA 1.921 60.190 58.100 0.281 0.000 1.148 301 Y CB -0.107 38.477 38.460 0.206 0.000 0.981 301 Y HN 0.226 nan 8.280 nan 0.000 0.507 302 D N -0.243 120.359 120.400 0.336 0.000 2.144 302 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 302 D C 2.241 178.424 176.300 -0.196 0.000 0.978 302 D CA 1.310 55.386 54.000 0.128 0.000 0.833 302 D CB -0.548 40.393 40.800 0.236 0.000 0.961 302 D HN 0.468 nan 8.370 nan 0.000 0.470 303 A N 0.732 123.460 122.820 -0.153 0.000 1.902 303 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 303 A C 2.379 179.599 177.584 -0.607 0.000 1.181 303 A CA 2.048 53.792 52.037 -0.487 0.000 0.623 303 A CB -1.103 17.619 19.000 -0.462 0.000 0.818 303 A HN 0.297 nan 8.150 nan 0.000 0.443 304 G N -0.571 108.089 108.800 -0.233 0.000 2.446 304 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 304 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 304 G C 1.841 176.648 174.900 -0.156 0.000 1.168 304 G CA 1.385 46.429 45.100 -0.092 0.000 0.771 304 G HN 0.487 nan 8.290 nan 0.000 0.551 305 S N -0.042 115.511 115.700 -0.245 0.000 2.359 305 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 305 S C 2.519 176.958 174.600 -0.268 0.000 1.035 305 S CA 1.238 59.309 58.200 -0.215 0.000 1.018 305 S CB -0.341 62.771 63.200 -0.147 0.000 0.876 305 S HN 0.188 nan 8.310 nan 0.000 0.448 306 V N 1.495 121.114 119.914 -0.491 0.000 2.332 306 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 306 V C 1.980 177.784 176.094 -0.483 0.000 1.055 306 V CA 1.967 63.888 62.300 -0.633 0.000 1.038 306 V CB -0.861 30.241 31.823 -1.202 0.000 0.651 306 V HN 0.573 nan 8.190 nan 0.000 0.450 307 H N -0.543 118.322 119.070 -0.342 0.000 2.423 307 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 307 H C 2.405 177.669 175.328 -0.107 0.000 1.075 307 H CA 1.395 57.294 56.048 -0.248 0.000 1.342 307 H CB 0.161 29.710 29.762 -0.356 0.000 1.395 307 H HN 0.501 nan 8.280 nan 0.000 0.530 308 E N 1.106 121.310 120.200 0.006 0.000 2.077 308 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 308 E C 1.924 178.565 176.600 0.069 0.000 0.989 308 E CA 0.779 57.212 56.400 0.055 0.000 0.800 308 E CB 0.020 29.738 29.700 0.030 0.000 0.746 308 E HN 0.444 nan 8.360 nan 0.000 0.452 309 L N 0.575 121.790 121.223 -0.013 0.000 2.017 309 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 309 L C 2.677 179.550 176.870 0.005 0.000 1.073 309 L CA 0.963 55.791 54.840 -0.020 0.000 0.745 309 L CB -0.429 41.583 42.059 -0.080 0.000 0.894 309 L HN 0.241 nan 8.230 nan 0.000 0.432 310 L N -1.705 119.517 121.223 -0.003 0.000 2.042 310 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 310 L C 2.605 179.571 176.870 0.160 0.000 1.076 310 L CA 1.419 56.285 54.840 0.043 0.000 0.749 310 L CB -0.660 41.431 42.059 0.053 0.000 0.893 310 L HN 0.188 nan 8.230 nan 0.000 0.432 311 Y N 0.628 120.957 120.300 0.048 0.000 2.200 311 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 311 Y C 2.731 178.654 175.900 0.038 0.000 1.137 311 Y CA 2.000 60.133 58.100 0.055 0.000 1.163 311 Y CB -0.422 38.062 38.460 0.041 0.000 0.988 311 Y HN 0.068 nan 8.280 nan 0.000 0.518 312 T N 0.465 115.093 114.554 0.124 0.000 2.708 312 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 312 T C 1.943 176.665 174.700 0.037 0.000 1.037 312 T CA 2.018 64.149 62.100 0.052 0.000 1.146 312 T CB -0.305 68.615 68.868 0.086 0.000 0.865 312 T HN 0.315 nan 8.240 nan 0.000 0.435 313 M N 0.967 120.601 119.600 0.057 0.000 2.175 313 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 313 M C 2.450 178.838 176.300 0.147 0.000 1.063 313 M CA 1.405 56.765 55.300 0.101 0.000 1.119 313 M CB -0.364 32.221 32.600 -0.026 0.000 1.377 313 M HN 0.247 nan 8.290 nan 0.000 0.415 314 R N 0.599 121.144 120.500 0.076 0.000 2.096 314 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 314 R C 1.795 178.047 176.300 -0.079 0.000 1.127 314 R CA 1.660 57.779 56.100 0.031 0.000 0.968 314 R CB -0.600 29.649 30.300 -0.085 0.000 0.861 314 R HN 0.440 nan 8.270 nan 0.000 0.440 315 Q N 0.707 120.428 119.800 -0.132 0.000 2.049 315 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 315 Q C 2.307 178.275 176.000 -0.053 0.000 0.971 315 Q CA 2.184 57.901 55.803 -0.144 0.000 0.833 315 Q CB -0.079 28.543 28.738 -0.195 0.000 0.896 315 Q HN 0.668 nan 8.270 nan 0.000 0.434 316 T N -1.227 113.334 114.554 0.011 0.000 2.833 316 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 316 T C 1.857 176.574 174.700 0.029 0.000 1.054 316 T CA 1.094 63.224 62.100 0.050 0.000 1.135 316 T CB -0.199 68.737 68.868 0.113 0.000 0.869 316 T HN 0.245 nan 8.240 nan 0.000 0.466 317 A N 0.993 123.835 122.820 0.037 0.000 2.169 317 A HA 0.543 4.863 4.320 -0.000 0.000 0.212 317 A C 2.015 179.529 177.584 -0.117 0.000 1.153 317 A CA 0.686 52.678 52.037 -0.075 0.000 0.756 317 A CB -1.098 17.926 19.000 0.039 0.000 0.813 317 A HN 1.512 nan 8.150 nan 0.000 0.471 318 G N -0.473 108.278 108.800 -0.081 0.000 2.225 318 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 318 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 318 G C -0.043 174.792 174.900 -0.108 0.000 1.060 318 G CA 0.234 45.276 45.100 -0.097 0.000 0.833 318 G HN 0.508 nan 8.290 nan 0.000 0.498 319 I N 1.239 121.734 120.570 -0.125 0.000 2.294 319 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 319 I C 0.965 176.906 176.117 -0.293 0.000 1.098 319 I CA -0.174 61.026 61.300 -0.167 0.000 1.277 319 I CB 0.192 38.125 38.000 -0.112 0.000 1.434 319 I HN 0.543 nan 8.210 nan 0.000 0.498 320 R N 0.000 120.378 120.500 -0.203 0.000 2.786 320 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 320 R CA 0.000 55.987 56.100 -0.189 0.000 0.921 320 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535