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 2hgy_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLA FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.028 0.000 0.988 3 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.032 0.000 1.064 4 G N 1.488 110.287 108.800 -0.001 0.000 2.453 4 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.215 4 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.215 4 G C 0.937 175.951 174.900 0.190 0.000 1.147 4 G CA 1.027 46.172 45.100 0.075 0.000 0.802 4 G HN 0.728 nan 8.290 nan 0.000 0.535 5 E N 0.674 120.938 120.200 0.106 0.000 2.204 5 E HA -0.088 4.260 4.350 -0.002 0.000 0.194 5 E C 1.844 178.536 176.600 0.153 0.000 0.989 5 E CA 1.160 57.645 56.400 0.142 0.000 0.824 5 E CB -0.226 29.483 29.700 0.015 0.000 0.756 5 E HN 0.381 nan 8.360 nan 0.000 0.477 6 E N 0.660 120.895 120.200 0.058 0.000 2.338 6 E HA -0.027 4.322 4.350 -0.002 0.000 0.197 6 E C 1.669 178.247 176.600 -0.037 0.000 1.007 6 E CA 0.643 57.047 56.400 0.007 0.000 0.849 6 E CB 0.028 29.710 29.700 -0.031 0.000 0.774 6 E HN 0.357 nan 8.360 nan 0.000 0.506 7 L N -0.780 120.389 121.223 -0.089 0.000 2.554 7 L HA 0.057 4.395 4.340 -0.002 0.000 0.226 7 L C 0.572 177.213 176.870 -0.382 0.000 1.137 7 L CA 0.308 54.943 54.840 -0.343 0.000 0.863 7 L CB 0.144 41.797 42.059 -0.677 0.000 0.985 7 L HN 0.137 nan 8.230 nan 0.000 0.451 8 F N -1.438 118.522 119.950 0.017 0.000 2.698 8 F HA 0.063 4.590 4.527 0.001 0.000 0.304 8 F C 2.106 177.938 175.800 0.054 0.000 1.108 8 F CA 0.019 58.057 58.000 0.063 0.000 1.263 8 F CB -0.024 38.975 39.000 -0.002 0.000 1.013 8 F HN -0.023 nan 8.300 nan 0.000 0.532 9 T N -2.777 111.865 114.554 0.147 0.000 3.055 9 T HA 0.276 4.625 4.350 -0.002 0.000 0.265 9 T C 1.162 175.913 174.700 0.085 0.000 1.111 9 T CA 0.721 62.874 62.100 0.089 0.000 1.118 9 T CB -0.078 68.817 68.868 0.045 0.000 0.909 9 T HN 0.206 nan 8.240 nan 0.000 0.501 10 G N 0.454 109.318 108.800 0.107 0.000 3.251 10 G HA2 0.558 4.517 3.960 -0.002 0.000 0.248 10 G HA3 0.558 4.517 3.960 -0.002 0.000 0.248 10 G C -1.201 173.794 174.900 0.160 0.000 1.320 10 G CA -0.776 44.391 45.100 0.113 0.000 0.982 10 G HN 0.192 nan 8.290 nan 0.000 0.575 11 V N 0.605 120.598 119.914 0.132 0.000 2.455 11 V HA 0.350 4.469 4.120 -0.002 0.000 0.273 11 V C -0.084 176.081 176.094 0.119 0.000 1.045 11 V CA -0.294 62.082 62.300 0.126 0.000 0.976 11 V CB 0.811 32.681 31.823 0.079 0.000 0.993 11 V HN 0.373 nan 8.190 nan 0.000 0.475 12 V N 8.254 128.268 119.914 0.167 0.000 2.417 12 V HA 0.399 4.518 4.120 -0.002 0.000 0.291 12 V C -2.078 174.054 176.094 0.063 0.000 1.024 12 V CA -1.865 60.544 62.300 0.182 0.000 0.861 12 V CB 2.027 34.081 31.823 0.385 0.000 0.985 12 V HN 0.724 nan 8.190 nan 0.000 0.436 13 P HA 0.374 nan 4.420 nan 0.000 0.275 13 P C -0.877 176.392 177.300 -0.052 0.000 1.227 13 P CA 0.034 63.114 63.100 -0.034 0.000 0.781 13 P CB 1.189 32.879 31.700 -0.017 0.000 0.906 14 I N 2.761 123.263 120.570 -0.112 0.000 2.569 14 I HA 0.444 4.612 4.170 -0.002 0.000 0.296 14 I C 0.044 176.101 176.117 -0.100 0.000 1.028 14 I CA -1.002 60.235 61.300 -0.105 0.000 1.082 14 I CB 1.954 39.855 38.000 -0.165 0.000 1.264 14 I HN 0.099 nan 8.210 nan 0.000 0.429 15 L N 5.895 127.080 121.223 -0.064 0.000 2.410 15 L HA 0.655 4.993 4.340 -0.002 0.000 0.270 15 L C -1.116 175.751 176.870 -0.006 0.000 0.983 15 L CA -0.847 53.963 54.840 -0.051 0.000 0.822 15 L CB 2.370 44.407 42.059 -0.036 0.000 1.285 15 L HN 0.264 nan 8.230 nan 0.000 0.409 16 V N 2.523 122.444 119.914 0.012 0.000 2.588 16 V HA 0.515 4.634 4.120 -0.002 0.000 0.304 16 V C -0.714 175.439 176.094 0.098 0.000 1.042 16 V CA -0.652 61.708 62.300 0.100 0.000 0.877 16 V CB 2.163 34.121 31.823 0.226 0.000 0.996 16 V HN 0.602 nan 8.190 nan 0.000 0.425 17 E N 4.339 124.606 120.200 0.111 0.000 2.241 17 E HA 0.576 4.925 4.350 -0.002 0.000 0.263 17 E C -1.291 175.384 176.600 0.125 0.000 0.882 17 E CA -0.432 56.029 56.400 0.102 0.000 0.769 17 E CB 3.038 32.774 29.700 0.059 0.000 1.185 17 E HN 0.628 nan 8.360 nan 0.000 0.415 18 L N 2.162 123.472 121.223 0.145 0.000 2.381 18 L HA 0.548 4.886 4.340 -0.002 0.000 0.268 18 L C -1.299 175.560 176.870 -0.018 0.000 0.997 18 L CA -0.554 54.352 54.840 0.110 0.000 0.818 18 L CB 1.786 44.003 42.059 0.263 0.000 1.310 18 L HN 0.188 nan 8.230 nan 0.000 0.416 19 D N 3.672 124.002 120.400 -0.117 0.000 2.481 19 D HA 0.608 5.247 4.640 -0.002 0.000 0.246 19 D C -0.398 175.655 176.300 -0.411 0.000 1.109 19 D CA -0.004 53.861 54.000 -0.225 0.000 0.845 19 D CB 2.151 42.876 40.800 -0.125 0.000 1.160 19 D HN 0.755 nan 8.370 nan 0.000 0.534 20 G N 0.657 108.957 108.800 -0.834 0.000 2.537 20 G HA2 0.520 4.479 3.960 -0.002 0.000 0.308 20 G HA3 0.520 4.479 3.960 -0.002 0.000 0.308 20 G C -1.271 173.216 174.900 -0.689 0.000 1.237 20 G CA -0.450 44.006 45.100 -1.073 0.000 0.968 20 G HN 0.265 nan 8.290 nan 0.000 0.481 21 D N 0.252 120.485 120.400 -0.277 0.000 2.365 21 D HA 0.323 4.962 4.640 -0.002 0.000 0.235 21 D C -1.263 175.100 176.300 0.104 0.000 1.368 21 D CA -0.199 53.792 54.000 -0.015 0.000 1.001 21 D CB 1.781 42.562 40.800 -0.030 0.000 1.364 21 D HN 0.153 nan 8.370 nan 0.000 0.577 22 V N 4.511 124.558 119.914 0.221 0.000 2.350 22 V HA 0.298 4.417 4.120 -0.002 0.000 0.285 22 V C 0.533 176.726 176.094 0.165 0.000 1.014 22 V CA -0.717 61.689 62.300 0.177 0.000 0.831 22 V CB 1.154 33.004 31.823 0.045 0.000 1.000 22 V HN 0.639 nan 8.190 nan 0.000 0.433 23 N N 4.088 122.888 118.700 0.167 0.000 2.693 23 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 23 N C 1.126 176.577 175.510 -0.098 0.000 1.119 23 N CA 2.014 55.118 53.050 0.090 0.000 0.717 23 N CB -1.002 37.573 38.487 0.146 0.000 1.071 23 N HN 1.381 nan 8.380 nan 0.000 0.555 24 G N -2.181 106.577 108.800 -0.071 0.000 2.259 24 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 24 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 24 G C -0.330 174.494 174.900 -0.127 0.000 1.001 24 G CA 0.093 45.114 45.100 -0.133 0.000 0.627 24 G HN 0.578 nan 8.290 nan 0.000 0.501 25 H N 2.254 121.361 119.070 0.062 0.000 3.089 25 H HA 0.332 4.887 4.556 -0.002 0.000 0.262 25 H C 0.554 175.986 175.328 0.173 0.000 1.160 25 H CA 0.336 56.431 56.048 0.079 0.000 1.482 25 H CB 0.304 30.084 29.762 0.031 0.000 1.511 25 H HN 0.378 nan 8.280 nan 0.000 0.483 26 K N 3.630 124.165 120.400 0.224 0.000 2.218 26 K HA 0.347 4.666 4.320 -0.002 0.000 0.276 26 K C -0.237 176.524 176.600 0.269 0.000 1.022 26 K CA -0.264 56.120 56.287 0.163 0.000 0.946 26 K CB 0.887 33.422 32.500 0.057 0.000 1.000 26 K HN 0.397 nan 8.250 nan 0.000 0.468 27 F N -2.221 117.726 119.950 -0.005 0.000 2.713 27 F HA 0.572 5.098 4.527 -0.002 0.000 0.311 27 F C -1.156 174.649 175.800 0.009 0.000 1.141 27 F CA -0.987 57.009 58.000 -0.007 0.000 0.939 27 F CB 1.397 40.369 39.000 -0.045 0.000 1.325 27 F HN 0.233 nan 8.300 nan 0.000 0.453 28 S N 0.954 116.749 115.700 0.158 0.000 2.536 28 S HA 0.836 5.305 4.470 -0.002 0.000 0.287 28 S C -1.456 173.288 174.600 0.239 0.000 1.101 28 S CA -0.746 57.507 58.200 0.089 0.000 0.950 28 S CB 2.089 65.326 63.200 0.060 0.000 1.056 28 S HN 0.648 nan 8.310 nan 0.000 0.481 29 V N 2.077 122.138 119.914 0.245 0.000 2.638 29 V HA 0.603 4.722 4.120 -0.002 0.000 0.306 29 V C -0.568 175.660 176.094 0.223 0.000 1.052 29 V CA -0.613 61.883 62.300 0.327 0.000 0.885 29 V CB 2.182 34.310 31.823 0.508 0.000 0.999 29 V HN 0.860 nan 8.190 nan 0.000 0.424 30 S N 2.488 118.300 115.700 0.187 0.000 2.498 30 S HA 0.792 5.261 4.470 -0.002 0.000 0.317 30 S C 0.171 174.801 174.600 0.050 0.000 1.090 30 S CA -0.515 57.745 58.200 0.100 0.000 1.089 30 S CB 1.678 64.915 63.200 0.061 0.000 0.997 30 S HN 1.105 nan 8.310 nan 0.000 0.470 31 G N 2.045 110.837 108.800 -0.013 0.000 2.495 31 G HA2 0.695 4.654 3.960 -0.002 0.000 0.318 31 G HA3 0.695 4.654 3.960 -0.002 0.000 0.318 31 G C -1.221 173.504 174.900 -0.292 0.000 1.257 31 G CA -0.633 44.300 45.100 -0.278 0.000 0.962 31 G HN 0.586 nan 8.290 nan 0.000 0.483 32 E N -0.267 119.694 120.200 -0.398 0.000 2.393 32 E HA 0.756 5.104 4.350 -0.002 0.000 0.273 32 E C 0.034 176.435 176.600 -0.333 0.000 0.918 32 E CA -0.724 55.508 56.400 -0.280 0.000 0.773 32 E CB 2.783 32.367 29.700 -0.193 0.000 1.275 32 E HN 0.934 nan 8.360 nan 0.000 0.451 33 G N 0.962 109.614 108.800 -0.248 0.000 2.367 33 G HA2 0.290 4.249 3.960 -0.002 0.000 0.272 33 G HA3 0.290 4.249 3.960 -0.002 0.000 0.272 33 G C -1.757 173.017 174.900 -0.210 0.000 1.271 33 G CA -0.671 44.284 45.100 -0.242 0.000 0.893 33 G HN 0.586 nan 8.290 nan 0.000 0.485 34 E N -1.334 118.725 120.200 -0.235 0.000 2.392 34 E HA 0.641 4.990 4.350 -0.002 0.000 0.279 34 E C -0.436 175.951 176.600 -0.356 0.000 0.964 34 E CA -0.914 55.340 56.400 -0.243 0.000 0.777 34 E CB 2.095 31.712 29.700 -0.139 0.000 1.249 34 E HN 1.284 nan 8.360 nan 0.000 0.449 35 G N 0.561 109.058 108.800 -0.505 0.000 2.571 35 G HA2 0.471 4.429 3.960 -0.002 0.000 0.304 35 G HA3 0.471 4.429 3.960 -0.002 0.000 0.304 35 G C -1.582 173.251 174.900 -0.112 0.000 1.314 35 G CA -0.500 44.206 45.100 -0.656 0.000 0.975 35 G HN 0.440 nan 8.290 nan 0.000 0.485 36 D N 1.207 121.672 120.400 0.109 0.000 2.375 36 D HA 0.456 5.094 4.640 -0.002 0.000 0.259 36 D C 1.172 177.670 176.300 0.329 0.000 1.235 36 D CA -0.131 54.039 54.000 0.284 0.000 0.924 36 D CB 1.452 42.432 40.800 0.299 0.000 1.143 36 D HN 0.369 nan 8.370 nan 0.000 0.529 37 A N 2.244 125.323 122.820 0.430 0.000 2.024 37 A HA -0.145 4.173 4.320 -0.002 0.000 0.220 37 A C 1.912 179.549 177.584 0.088 0.000 1.164 37 A CA 1.645 53.851 52.037 0.281 0.000 0.643 37 A CB -0.353 18.781 19.000 0.223 0.000 0.806 37 A HN 0.541 nan 8.150 nan 0.000 0.451 38 T N -1.483 113.041 114.554 -0.051 0.000 2.929 38 T HA -0.125 4.224 4.350 -0.002 0.000 0.271 38 T C 0.953 175.348 174.700 -0.509 0.000 1.085 38 T CA 1.687 63.580 62.100 -0.344 0.000 1.125 38 T CB -0.361 68.150 68.868 -0.595 0.000 0.874 38 T HN 0.689 nan 8.240 nan 0.000 0.494 39 Y N -0.456 119.932 120.300 0.146 0.000 2.500 39 Y HA 0.478 5.026 4.550 -0.003 0.000 0.246 39 Y C 1.730 177.752 175.900 0.204 0.000 1.146 39 Y CA -0.856 57.338 58.100 0.157 0.000 1.230 39 Y CB -0.004 38.559 38.460 0.171 0.000 1.214 39 Y HN 0.194 nan 8.280 nan 0.000 0.526 40 G N 1.491 110.442 108.800 0.251 0.000 2.225 40 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.267 40 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.267 40 G C 0.214 175.232 174.900 0.196 0.000 1.024 40 G CA 0.513 45.744 45.100 0.218 0.000 0.784 40 G HN 0.360 nan 8.290 nan 0.000 0.507 41 K N -0.219 120.289 120.400 0.179 0.000 2.201 41 K HA 0.697 5.015 4.320 -0.002 0.000 0.278 41 K C 0.018 176.513 176.600 -0.175 0.000 1.027 41 K CA -0.733 55.503 56.287 -0.086 0.000 0.909 41 K CB 0.418 32.954 32.500 0.060 0.000 1.062 41 K HN 0.181 nan 8.250 nan 0.000 0.465 42 L N 3.686 124.710 121.223 -0.331 0.000 2.381 42 L HA 0.388 4.727 4.340 -0.002 0.000 0.274 42 L C -0.726 175.971 176.870 -0.287 0.000 0.988 42 L CA -0.789 53.877 54.840 -0.291 0.000 0.824 42 L CB 2.251 44.184 42.059 -0.209 0.000 1.263 42 L HN 0.760 nan 8.230 nan 0.000 0.410 43 T N 1.733 116.136 114.554 -0.252 0.000 2.892 43 T HA 0.751 5.100 4.350 -0.002 0.000 0.311 43 T C -0.639 173.920 174.700 -0.234 0.000 1.033 43 T CA -0.578 61.395 62.100 -0.212 0.000 0.991 43 T CB 0.921 69.685 68.868 -0.173 0.000 0.981 43 T HN 0.278 nan 8.240 nan 0.000 0.457 44 L N 1.978 123.054 121.223 -0.245 0.000 2.371 44 L HA 0.696 5.034 4.340 -0.002 0.000 0.262 44 L C -0.394 176.173 176.870 -0.505 0.000 1.006 44 L CA -1.016 53.573 54.840 -0.417 0.000 0.818 44 L CB 2.815 44.590 42.059 -0.474 0.000 1.354 44 L HN 0.546 nan 8.230 nan 0.000 0.415 45 K N 1.941 121.927 120.400 -0.690 0.000 2.463 45 K HA 0.603 4.921 4.320 -0.002 0.000 0.255 45 K C -1.825 174.305 176.600 -0.783 0.000 0.942 45 K CA -0.420 55.543 56.287 -0.541 0.000 0.814 45 K CB 1.237 33.567 32.500 -0.283 0.000 1.122 45 K HN 0.312 nan 8.250 nan 0.000 0.425 46 F N 4.522 124.331 119.950 -0.234 0.000 2.480 46 F HA 0.542 5.067 4.527 -0.002 0.000 0.329 46 F C 0.051 175.762 175.800 -0.150 0.000 1.091 46 F CA -0.856 56.995 58.000 -0.248 0.000 0.972 46 F CB 1.414 40.191 39.000 -0.371 0.000 1.150 46 F HN 0.221 nan 8.300 nan 0.000 0.467 47 I N 2.273 122.966 120.570 0.205 0.000 2.533 47 I HA 0.247 4.416 4.170 -0.002 0.000 0.290 47 I C -1.015 175.344 176.117 0.402 0.000 1.056 47 I CA -0.689 60.763 61.300 0.253 0.000 1.057 47 I CB 1.965 40.031 38.000 0.111 0.000 1.240 47 I HN 0.603 nan 8.210 nan 0.000 0.423 48 C N 5.181 124.783 119.300 0.504 0.000 2.442 48 C HA 0.244 4.702 4.460 -0.002 0.000 0.362 48 C C 1.819 176.953 174.990 0.241 0.000 1.242 48 C CA 0.043 59.297 59.018 0.392 0.000 1.741 48 C CB -0.661 27.281 27.740 0.337 0.000 2.378 48 C HN 0.991 nan 8.230 nan 0.000 0.549 49 T N 0.966 115.638 114.554 0.197 0.000 3.043 49 T HA -0.094 4.255 4.350 -0.002 0.000 0.263 49 T C 1.366 176.132 174.700 0.110 0.000 1.094 49 T CA 1.482 63.661 62.100 0.131 0.000 1.127 49 T CB -0.433 68.499 68.868 0.106 0.000 0.905 49 T HN 0.817 nan 8.240 nan 0.000 0.490 50 T N -1.747 112.884 114.554 0.128 0.000 3.100 50 T HA 0.571 4.920 4.350 -0.002 0.000 0.253 50 T C 1.403 176.157 174.700 0.090 0.000 1.118 50 T CA 0.302 62.466 62.100 0.107 0.000 1.058 50 T CB -0.039 68.907 68.868 0.130 0.000 0.953 50 T HN 0.822 nan 8.240 nan 0.000 0.515 51 G N 1.051 109.908 108.800 0.094 0.000 2.013 51 G HA2 0.031 3.990 3.960 -0.002 0.000 0.076 51 G HA3 0.031 3.990 3.960 -0.002 0.000 0.076 51 G C -1.347 173.593 174.900 0.067 0.000 1.053 51 G CA -0.592 44.549 45.100 0.068 0.000 1.230 51 G HN 0.494 nan 8.290 nan 0.000 0.431 52 K N 0.405 120.816 120.400 0.018 0.000 2.159 52 K HA 0.675 4.994 4.320 -0.002 0.000 0.266 52 K C -0.576 175.953 176.600 -0.119 0.000 0.975 52 K CA -0.745 55.528 56.287 -0.023 0.000 0.865 52 K CB 1.501 33.967 32.500 -0.056 0.000 1.087 52 K HN 0.390 nan 8.250 nan 0.000 0.446 53 L N 7.128 128.227 121.223 -0.207 0.000 2.418 53 L HA 0.163 4.501 4.340 -0.002 0.000 0.274 53 L C -1.588 175.019 176.870 -0.439 0.000 1.135 53 L CA -1.070 53.465 54.840 -0.509 0.000 0.870 53 L CB 0.980 42.520 42.059 -0.866 0.000 1.154 53 L HN 0.645 nan 8.230 nan 0.000 0.462 54 P HA -0.011 nan 4.420 nan 0.000 0.245 54 P C -0.352 176.669 177.300 -0.466 0.000 1.212 54 P CA 0.495 63.341 63.100 -0.423 0.000 0.774 54 P CB 0.121 31.520 31.700 -0.500 0.000 0.999 55 V N -4.777 114.760 119.914 -0.629 0.000 3.001 55 V HA 0.679 4.798 4.120 -0.002 0.000 0.314 55 V C -3.166 172.580 176.094 -0.580 0.000 1.099 55 V CA -3.409 58.482 62.300 -0.682 0.000 0.989 55 V CB 1.464 32.947 31.823 -0.568 0.000 1.040 55 V HN -0.325 nan 8.190 nan 0.000 0.434 56 P HA 0.231 nan 4.420 nan 0.000 0.271 56 P C -0.193 177.041 177.300 -0.110 0.000 1.218 56 P CA 0.118 63.100 63.100 -0.197 0.000 0.780 56 P CB 0.458 32.073 31.700 -0.140 0.000 0.901 57 W N 3.272 124.629 121.300 0.095 0.000 2.342 57 W HA -0.104 4.554 4.660 -0.003 0.000 0.297 57 W C -0.736 175.869 176.519 0.143 0.000 1.213 57 W CA 1.344 58.786 57.345 0.162 0.000 1.251 57 W CB -2.312 27.338 29.460 0.318 0.000 1.136 57 W HN 0.562 nan 8.180 nan 0.000 0.526 58 P HA -0.174 nan 4.420 nan 0.000 0.220 58 P C 1.667 179.193 177.300 0.378 0.000 1.148 58 P CA 2.623 65.944 63.100 0.369 0.000 0.803 58 P CB -0.426 31.493 31.700 0.365 0.000 0.782 59 T N -3.498 111.133 114.554 0.128 0.000 3.007 59 T HA -0.049 4.300 4.350 -0.002 0.000 0.270 59 T C 1.387 176.312 174.700 0.374 0.000 1.107 59 T CA 0.955 63.190 62.100 0.226 0.000 1.118 59 T CB -0.921 67.996 68.868 0.083 0.000 0.889 59 T HN 0.084 nan 8.240 nan 0.000 0.506 60 L N 0.432 121.723 121.223 0.113 0.000 2.693 60 L HA 0.302 4.641 4.340 -0.002 0.000 0.235 60 L C 2.220 178.864 176.870 -0.376 0.000 1.127 60 L CA -0.203 54.484 54.840 -0.256 0.000 0.914 60 L CB 0.157 41.826 42.059 -0.650 0.000 1.193 60 L HN 0.101 nan 8.230 nan 0.000 0.502 61 V N 0.275 120.180 119.914 -0.015 0.000 2.295 61 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 61 V C 2.735 178.851 176.094 0.036 0.000 1.049 61 V CA 2.678 64.953 62.300 -0.042 0.000 1.024 61 V CB -0.891 30.710 31.823 -0.371 0.000 0.648 61 V HN 0.659 nan 8.190 nan 0.000 0.447 62 T N -2.815 111.845 114.554 0.176 0.000 2.833 62 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 62 T C 1.745 176.589 174.700 0.239 0.000 1.054 62 T CA 1.922 64.194 62.100 0.286 0.000 1.135 62 T CB -0.641 68.509 68.868 0.470 0.000 0.869 62 T HN 0.464 nan 8.240 nan 0.000 0.466 63 T N 1.087 115.708 114.554 0.112 0.000 2.857 63 T HA 0.229 4.577 4.350 -0.002 0.000 0.266 63 T C 0.703 175.483 174.700 0.133 0.000 1.048 63 T CA 0.390 62.523 62.100 0.055 0.000 1.139 63 T CB -0.412 68.377 68.868 -0.132 0.000 0.874 63 T HN 0.424 nan 8.240 nan 0.000 0.455 69 Q N 0.448 120.194 119.800 -0.090 0.000 2.591 69 Q HA -0.060 4.279 4.340 -0.002 0.000 0.219 69 Q C 1.910 177.544 176.000 -0.611 0.000 0.981 69 Q CA 1.538 57.034 55.803 -0.512 0.000 0.945 69 Q CB -0.107 27.976 28.738 -1.091 0.000 0.985 69 Q HN 1.124 nan 8.270 nan 0.000 0.542 70 C N -2.156 116.961 119.300 -0.305 0.000 2.576 70 C HA 0.131 4.590 4.460 -0.002 0.000 0.267 70 C C 1.308 175.804 174.990 -0.824 0.000 1.364 70 C CA -0.521 58.209 59.018 -0.479 0.000 1.723 70 C CB -1.174 26.340 27.740 -0.377 0.000 1.778 70 C HN 0.248 nan 8.230 nan 0.000 0.572 71 F N 1.800 121.653 119.950 -0.162 0.000 2.664 71 F HA 0.273 4.798 4.527 -0.004 0.000 0.303 71 F C 1.385 177.162 175.800 -0.039 0.000 1.092 71 F CA -0.175 57.791 58.000 -0.057 0.000 1.305 71 F CB -0.272 38.749 39.000 0.035 0.000 1.054 71 F HN 0.017 nan 8.300 nan 0.000 0.565 72 S N 0.895 116.621 115.700 0.042 0.000 2.572 72 S HA 0.165 4.633 4.470 -0.002 0.000 0.279 72 S C 0.460 175.138 174.600 0.131 0.000 1.341 72 S CA -0.576 57.667 58.200 0.072 0.000 1.043 72 S CB 0.739 63.985 63.200 0.077 0.000 0.887 72 S HN 0.241 nan 8.310 nan 0.000 0.516 73 R N 1.968 122.510 120.500 0.071 0.000 2.196 73 R HA 0.202 4.540 4.340 -0.002 0.000 0.340 73 R C -1.623 174.676 176.300 -0.002 0.000 1.043 73 R CA -0.204 55.934 56.100 0.064 0.000 0.883 73 R CB 0.126 30.453 30.300 0.045 0.000 1.078 73 R HN 0.578 nan 8.270 nan 0.000 0.462 74 Y N 6.114 126.380 120.300 -0.056 0.000 2.353 74 Y HA 0.305 4.854 4.550 -0.002 0.000 0.340 74 Y C -1.783 174.059 175.900 -0.096 0.000 0.972 74 Y CA -2.307 55.743 58.100 -0.083 0.000 1.157 74 Y CB 1.391 39.803 38.460 -0.079 0.000 1.157 74 Y HN 0.582 nan 8.280 nan 0.000 0.495 75 P HA -0.051 nan 4.420 nan 0.000 0.269 75 P C 0.515 177.801 177.300 -0.022 0.000 1.217 75 P CA 0.194 63.272 63.100 -0.036 0.000 0.783 75 P CB 0.873 32.525 31.700 -0.081 0.000 0.898 76 D N 0.518 120.954 120.400 0.060 0.000 2.133 76 D HA -0.270 4.369 4.640 -0.002 0.000 0.195 76 D C 1.537 177.879 176.300 0.071 0.000 0.997 76 D CA 1.384 55.423 54.000 0.065 0.000 0.840 76 D CB -0.170 40.678 40.800 0.080 0.000 0.947 76 D HN 0.559 nan 8.370 nan 0.000 0.452 77 H N -0.661 118.427 119.070 0.030 0.000 2.546 77 H HA 0.022 4.577 4.556 -0.002 0.000 0.277 77 H C 1.289 176.668 175.328 0.086 0.000 1.004 77 H CA 0.644 56.716 56.048 0.040 0.000 1.231 77 H CB -0.337 29.442 29.762 0.027 0.000 1.382 77 H HN 0.339 nan 8.280 nan 0.000 0.580 78 M N 0.226 119.655 119.600 -0.284 0.000 2.313 78 M HA 0.144 4.622 4.480 -0.002 0.000 0.273 78 M C 1.528 177.888 176.300 0.099 0.000 1.049 78 M CA -0.060 55.204 55.300 -0.061 0.000 1.004 78 M CB 0.608 33.057 32.600 -0.251 0.000 1.461 78 M HN 0.012 nan 8.290 nan 0.000 0.514 79 K N 0.746 121.148 120.400 0.003 0.000 2.280 79 K HA -0.125 4.194 4.320 -0.002 0.000 0.202 79 K C 1.580 178.083 176.600 -0.161 0.000 1.047 79 K CA 1.004 57.258 56.287 -0.055 0.000 0.942 79 K CB 0.067 32.541 32.500 -0.043 0.000 0.739 79 K HN 0.452 nan 8.250 nan 0.000 0.457 80 Q N -0.510 119.150 119.800 -0.232 0.000 2.444 80 Q HA -0.051 4.288 4.340 -0.002 0.000 0.206 80 Q C 0.527 176.216 176.000 -0.519 0.000 0.948 80 Q CA 0.542 56.125 55.803 -0.367 0.000 0.946 80 Q CB 0.393 28.883 28.738 -0.413 0.000 1.027 80 Q HN 0.463 nan 8.270 nan 0.000 0.513 81 H N -0.926 118.055 119.070 -0.149 0.000 2.542 81 H HA 0.117 4.672 4.556 -0.002 0.000 0.283 81 H C -0.341 174.812 175.328 -0.292 0.000 1.059 81 H CA -0.031 55.912 56.048 -0.174 0.000 1.162 81 H CB 0.624 30.243 29.762 -0.239 0.000 1.539 81 H HN 0.063 nan 8.280 nan 0.000 0.543 82 D N 0.970 121.102 120.400 -0.446 0.000 2.468 82 D HA -0.040 4.598 4.640 -0.002 0.000 0.218 82 D C 0.880 176.943 176.300 -0.396 0.000 1.155 82 D CA -0.468 53.063 54.000 -0.781 0.000 0.924 82 D CB -0.085 40.132 40.800 -0.971 0.000 1.029 82 D HN 0.067 nan 8.370 nan 0.000 0.515 83 F N 4.046 123.712 119.950 -0.474 0.000 2.113 83 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 83 F C 1.319 176.886 175.800 -0.389 0.000 1.103 83 F CA 1.200 58.928 58.000 -0.454 0.000 1.248 83 F CB -0.269 38.363 39.000 -0.614 0.000 0.999 83 F HN 0.222 nan 8.300 nan 0.000 0.475 84 F N 1.346 121.077 119.950 -0.365 0.000 2.063 84 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 84 F C 2.425 178.056 175.800 -0.281 0.000 1.109 84 F CA 2.116 59.896 58.000 -0.366 0.000 1.212 84 F CB -1.213 37.681 39.000 -0.178 0.000 0.973 84 F HN -0.084 nan 8.300 nan 0.000 0.480 85 K N 0.065 120.357 120.400 -0.180 0.000 2.155 85 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 85 K C 2.215 178.771 176.600 -0.073 0.000 1.052 85 K CA 1.400 57.570 56.287 -0.195 0.000 0.948 85 K CB -0.402 31.895 32.500 -0.338 0.000 0.728 85 K HN 0.336 nan 8.250 nan 0.000 0.448 86 S N 0.746 116.326 115.700 -0.200 0.000 2.474 86 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 86 S C 2.051 176.548 174.600 -0.170 0.000 0.997 86 S CA 0.825 58.920 58.200 -0.174 0.000 0.949 86 S CB -0.059 63.020 63.200 -0.202 0.000 0.766 86 S HN 0.263 nan 8.310 nan 0.000 0.517 87 A N 1.082 123.753 122.820 -0.249 0.000 2.123 87 A HA 0.394 4.713 4.320 -0.002 0.000 0.214 87 A C 1.054 178.650 177.584 0.020 0.000 1.152 87 A CA 0.202 52.144 52.037 -0.158 0.000 0.728 87 A CB -0.321 18.529 19.000 -0.251 0.000 0.814 87 A HN 0.467 nan 8.150 nan 0.000 0.464 88 M N 0.248 119.903 119.600 0.092 0.000 2.241 88 M HA 0.191 4.670 4.480 -0.002 0.000 0.335 88 M C -1.508 174.835 176.300 0.072 0.000 1.122 88 M CA -2.459 52.954 55.300 0.189 0.000 1.164 88 M CB 0.047 32.903 32.600 0.428 0.000 1.459 88 M HN 0.003 nan 8.290 nan 0.000 0.461 89 P HA -0.055 nan 4.420 nan 0.000 0.229 89 P C 0.431 177.815 177.300 0.140 0.000 1.160 89 P CA 1.086 64.245 63.100 0.097 0.000 0.777 89 P CB 0.305 31.962 31.700 -0.073 0.000 0.814 90 E N 0.321 120.568 120.200 0.079 0.000 2.106 90 E HA 0.142 4.491 4.350 -0.002 0.000 0.192 90 E C 1.421 178.058 176.600 0.062 0.000 0.984 90 E CA 1.204 57.642 56.400 0.063 0.000 0.806 90 E CB -0.752 28.975 29.700 0.046 0.000 0.750 90 E HN 0.334 nan 8.360 nan 0.000 0.458 91 G N -0.540 108.301 108.800 0.069 0.000 2.660 91 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.215 91 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.215 91 G C -0.911 174.051 174.900 0.105 0.000 1.345 91 G CA -0.398 44.710 45.100 0.015 0.000 0.877 91 G HN 0.296 nan 8.290 nan 0.000 0.549 92 Y N -3.453 116.909 120.300 0.104 0.000 2.615 92 Y HA 0.767 5.316 4.550 -0.001 0.000 0.341 92 Y C -0.279 175.720 175.900 0.164 0.000 1.089 92 Y CA -1.588 56.611 58.100 0.164 0.000 1.049 92 Y CB 1.315 39.937 38.460 0.271 0.000 1.296 92 Y HN 0.730 nan 8.280 nan 0.000 0.470 93 V N 2.691 122.839 119.914 0.390 0.000 2.370 93 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 93 V C -0.561 175.748 176.094 0.359 0.000 1.029 93 V CA -0.484 61.980 62.300 0.273 0.000 0.870 93 V CB 1.161 33.090 31.823 0.176 0.000 0.984 93 V HN 0.838 nan 8.190 nan 0.000 0.451 94 Q N 4.101 124.113 119.800 0.354 0.000 2.307 94 Q HA 0.497 4.836 4.340 -0.002 0.000 0.262 94 Q C -0.796 175.324 176.000 0.201 0.000 0.961 94 Q CA -0.432 55.568 55.803 0.329 0.000 0.882 94 Q CB 1.418 30.417 28.738 0.435 0.000 1.264 94 Q HN 0.769 nan 8.270 nan 0.000 0.446 95 E N 3.435 123.721 120.200 0.144 0.000 2.210 95 E HA 0.514 4.863 4.350 -0.002 0.000 0.266 95 E C -1.076 175.570 176.600 0.077 0.000 0.883 95 E CA -0.736 55.726 56.400 0.103 0.000 0.761 95 E CB 2.009 31.761 29.700 0.085 0.000 1.156 95 E HN 0.426 nan 8.360 nan 0.000 0.412 96 R N 1.110 121.658 120.500 0.080 0.000 2.771 96 R HA 0.510 4.849 4.340 -0.002 0.000 0.274 96 R C -1.096 175.233 176.300 0.049 0.000 0.987 96 R CA -0.823 55.308 56.100 0.053 0.000 0.908 96 R CB 2.488 32.824 30.300 0.061 0.000 1.213 96 R HN 0.364 nan 8.270 nan 0.000 0.468 97 T N 2.886 117.456 114.554 0.027 0.000 2.833 97 T HA 0.444 4.793 4.350 -0.002 0.000 0.297 97 T C -0.077 174.535 174.700 -0.147 0.000 1.015 97 T CA -0.446 61.659 62.100 0.007 0.000 0.963 97 T CB 0.508 69.414 68.868 0.063 0.000 0.955 97 T HN 0.309 nan 8.240 nan 0.000 0.449 98 I N 3.000 123.434 120.570 -0.226 0.000 2.307 98 I HA 0.293 4.461 4.170 -0.002 0.000 0.289 98 I C 0.210 176.024 176.117 -0.506 0.000 1.021 98 I CA -0.445 60.509 61.300 -0.576 0.000 1.224 98 I CB 1.155 38.767 38.000 -0.645 0.000 1.376 98 I HN 0.472 nan 8.210 nan 0.000 0.470 99 S N 6.635 122.037 115.700 -0.497 0.000 2.448 99 S HA 0.485 4.953 4.470 -0.002 0.000 0.320 99 S C -0.403 173.946 174.600 -0.418 0.000 1.071 99 S CA -0.506 57.482 58.200 -0.353 0.000 1.113 99 S CB 0.244 63.318 63.200 -0.211 0.000 0.972 99 S HN 0.244 nan 8.310 nan 0.000 0.465 100 F N 2.731 122.563 119.950 -0.196 0.000 2.420 100 F HA 0.297 4.823 4.527 -0.003 0.000 0.352 100 F C 0.951 176.677 175.800 -0.124 0.000 1.108 100 F CA -0.667 57.254 58.000 -0.131 0.000 1.162 100 F CB 0.646 39.579 39.000 -0.112 0.000 1.118 100 F HN 0.366 nan 8.300 nan 0.000 0.510 101 K N 3.772 124.213 120.400 0.068 0.000 2.472 101 K HA -0.062 4.257 4.320 -0.002 0.000 0.280 101 K C 0.006 176.621 176.600 0.026 0.000 1.028 101 K CA 0.281 56.579 56.287 0.019 0.000 1.045 101 K CB 0.179 32.685 32.500 0.011 0.000 0.902 101 K HN 0.721 nan 8.250 nan 0.000 0.478 102 D N 1.873 122.266 120.400 -0.011 0.000 2.911 102 D HA -0.216 4.423 4.640 -0.002 0.000 0.227 102 D C -0.366 175.915 176.300 -0.032 0.000 1.164 102 D CA 1.309 55.297 54.000 -0.020 0.000 0.782 102 D CB -0.509 40.287 40.800 -0.007 0.000 1.094 102 D HN 0.688 nan 8.370 nan 0.000 0.425 103 D N -2.048 118.317 120.400 -0.058 0.000 3.236 103 D HA 0.535 5.174 4.640 -0.002 0.000 0.325 103 D C 0.752 176.858 176.300 -0.323 0.000 1.352 103 D CA 0.198 54.118 54.000 -0.133 0.000 0.979 103 D CB 0.735 41.502 40.800 -0.055 0.000 1.410 103 D HN 0.020 nan 8.370 nan 0.000 0.588 104 G N -0.772 107.542 108.800 -0.811 0.000 2.508 104 G HA2 0.495 4.454 3.960 -0.002 0.000 0.278 104 G HA3 0.495 4.454 3.960 -0.002 0.000 0.278 104 G C -0.516 173.887 174.900 -0.828 0.000 1.389 104 G CA -0.234 44.112 45.100 -1.257 0.000 1.050 104 G HN 0.662 nan 8.290 nan 0.000 0.522 105 N N -3.124 115.224 118.700 -0.588 0.000 2.329 105 N HA 0.472 5.211 4.740 -0.002 0.000 0.282 105 N C -1.954 173.769 175.510 0.356 0.000 1.198 105 N CA -0.828 52.199 53.050 -0.038 0.000 0.790 105 N CB 1.684 40.129 38.487 -0.070 0.000 1.579 105 N HN 0.322 nan 8.380 nan 0.000 0.475 106 Y N 0.062 120.528 120.300 0.277 0.000 2.360 106 Y HA 0.503 5.052 4.550 -0.002 0.000 0.337 106 Y C -0.130 175.819 175.900 0.082 0.000 1.039 106 Y CA -1.059 57.178 58.100 0.229 0.000 1.109 106 Y CB 1.806 40.400 38.460 0.224 0.000 1.201 106 Y HN 0.423 nan 8.280 nan 0.000 0.458 107 K N 2.530 123.071 120.400 0.235 0.000 2.483 107 K HA 0.411 4.730 4.320 -0.002 0.000 0.256 107 K C -0.564 176.090 176.600 0.091 0.000 0.961 107 K CA -0.480 55.883 56.287 0.127 0.000 0.873 107 K CB 1.458 34.017 32.500 0.098 0.000 1.107 107 K HN 0.799 nan 8.250 nan 0.000 0.432 108 T N 0.177 114.779 114.554 0.081 0.000 2.918 108 T HA 0.531 4.880 4.350 -0.002 0.000 0.286 108 T C -0.307 174.435 174.700 0.070 0.000 1.026 108 T CA -0.969 61.167 62.100 0.059 0.000 1.031 108 T CB 2.027 70.933 68.868 0.064 0.000 1.046 108 T HN 0.530 nan 8.240 nan 0.000 0.479 109 R N 0.803 121.341 120.500 0.063 0.000 2.510 109 R HA 0.638 4.977 4.340 -0.002 0.000 0.294 109 R C -1.699 174.649 176.300 0.081 0.000 1.056 109 R CA -0.582 55.563 56.100 0.076 0.000 0.918 109 R CB 1.446 31.782 30.300 0.060 0.000 1.187 109 R HN 0.997 nan 8.270 nan 0.000 0.437 110 A N 3.693 126.580 122.820 0.112 0.000 2.371 110 A HA 0.475 4.793 4.320 -0.002 0.000 0.311 110 A C -1.090 176.555 177.584 0.103 0.000 1.068 110 A CA -0.684 51.420 52.037 0.112 0.000 0.744 110 A CB 1.637 20.726 19.000 0.147 0.000 1.239 110 A HN 0.765 nan 8.150 nan 0.000 0.435 111 E N 1.307 121.541 120.200 0.057 0.000 2.114 111 E HA 0.472 4.821 4.350 -0.002 0.000 0.266 111 E C -1.308 175.261 176.600 -0.052 0.000 0.896 111 E CA -0.451 55.959 56.400 0.016 0.000 0.750 111 E CB 1.847 31.559 29.700 0.021 0.000 1.121 111 E HN 0.386 nan 8.360 nan 0.000 0.413 112 V N 5.212 125.012 119.914 -0.190 0.000 2.334 112 V HA 0.381 4.499 4.120 -0.002 0.000 0.281 112 V C -0.171 175.718 176.094 -0.342 0.000 1.016 112 V CA -0.519 61.585 62.300 -0.326 0.000 0.832 112 V CB 0.651 32.113 31.823 -0.601 0.000 0.999 112 V HN 0.639 nan 8.190 nan 0.000 0.439 113 K N 3.229 123.513 120.400 -0.194 0.000 2.578 113 K HA 0.656 4.974 4.320 -0.002 0.000 0.287 113 K C -1.508 175.028 176.600 -0.107 0.000 1.010 113 K CA -0.957 55.273 56.287 -0.096 0.000 0.889 113 K CB 1.550 34.041 32.500 -0.016 0.000 1.514 113 K HN 0.162 nan 8.250 nan 0.000 0.424 114 F N 1.418 121.346 119.950 -0.035 0.000 2.396 114 F HA 0.254 4.779 4.527 -0.004 0.000 0.343 114 F C 0.190 175.973 175.800 -0.027 0.000 1.104 114 F CA 0.057 58.035 58.000 -0.037 0.000 1.161 114 F CB 1.254 40.215 39.000 -0.065 0.000 1.146 114 F HN 0.358 nan 8.300 nan 0.000 0.522 115 E N 3.269 123.563 120.200 0.158 0.000 2.593 115 E HA 0.390 4.738 4.350 -0.002 0.000 0.232 115 E C 0.629 177.295 176.600 0.111 0.000 1.026 115 E CA -0.006 56.451 56.400 0.095 0.000 0.772 115 E CB 1.002 30.726 29.700 0.040 0.000 1.310 115 E HN 0.846 nan 8.360 nan 0.000 0.413 116 G N 3.813 112.681 108.800 0.113 0.000 2.527 116 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.262 116 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.262 116 G C 0.295 175.272 174.900 0.129 0.000 1.153 116 G CA 0.131 45.278 45.100 0.078 0.000 0.954 116 G HN 0.443 nan 8.290 nan 0.000 0.552 117 D N 1.522 121.993 120.400 0.119 0.000 2.340 117 D HA 0.300 4.939 4.640 -0.002 0.000 0.217 117 D C 0.722 177.186 176.300 0.272 0.000 1.081 117 D CA 0.987 55.079 54.000 0.152 0.000 0.842 117 D CB 0.351 41.186 40.800 0.057 0.000 0.934 117 D HN 0.363 nan 8.370 nan 0.000 0.511 118 T N 1.527 116.211 114.554 0.216 0.000 2.794 118 T HA 0.251 4.600 4.350 -0.002 0.000 0.280 118 T C -0.056 174.565 174.700 -0.130 0.000 0.987 118 T CA -0.634 61.506 62.100 0.067 0.000 0.993 118 T CB 2.030 70.910 68.868 0.021 0.000 0.939 118 T HN -0.085 nan 8.240 nan 0.000 0.449 119 L N 5.268 126.289 121.223 -0.336 0.000 2.281 119 L HA 0.526 4.865 4.340 -0.002 0.000 0.285 119 L C -0.804 175.940 176.870 -0.209 0.000 1.074 119 L CA -0.175 54.319 54.840 -0.576 0.000 0.817 119 L CB 0.613 42.406 42.059 -0.443 0.000 1.168 119 L HN 0.409 nan 8.230 nan 0.000 0.434 120 V N 5.229 125.031 119.914 -0.186 0.000 2.581 120 V HA 0.444 4.563 4.120 -0.002 0.000 0.303 120 V C -0.172 175.892 176.094 -0.050 0.000 1.041 120 V CA -0.878 61.376 62.300 -0.076 0.000 0.907 120 V CB 2.063 33.857 31.823 -0.048 0.000 0.994 120 V HN 0.786 nan 8.190 nan 0.000 0.442 121 N N 3.384 122.091 118.700 0.012 0.000 2.573 121 N HA 0.355 5.094 4.740 -0.002 0.000 0.262 121 N C -0.727 174.827 175.510 0.073 0.000 1.029 121 N CA -0.499 52.581 53.050 0.050 0.000 0.882 121 N CB 1.101 39.659 38.487 0.118 0.000 1.204 121 N HN 0.570 nan 8.380 nan 0.000 0.519 122 R N 3.663 124.194 120.500 0.051 0.000 2.198 122 R HA 0.492 4.830 4.340 -0.002 0.000 0.339 122 R C -0.333 176.007 176.300 0.068 0.000 1.020 122 R CA -0.426 55.707 56.100 0.055 0.000 0.864 122 R CB 0.802 31.122 30.300 0.033 0.000 1.105 122 R HN 0.515 nan 8.270 nan 0.000 0.463 123 I N 1.227 121.846 120.570 0.082 0.000 2.530 123 I HA 0.339 4.507 4.170 -0.002 0.000 0.297 123 I C -0.131 175.999 176.117 0.021 0.000 1.011 123 I CA -0.743 60.600 61.300 0.072 0.000 1.107 123 I CB 2.254 40.321 38.000 0.111 0.000 1.285 123 I HN 0.348 nan 8.210 nan 0.000 0.436 124 E N 5.556 125.758 120.200 0.003 0.000 2.185 124 E HA 0.521 4.870 4.350 -0.002 0.000 0.261 124 E C -1.391 175.177 176.600 -0.054 0.000 0.879 124 E CA -0.626 55.751 56.400 -0.039 0.000 0.756 124 E CB 2.829 32.518 29.700 -0.020 0.000 1.152 124 E HN 0.421 nan 8.360 nan 0.000 0.416 125 L N 3.284 124.432 121.223 -0.125 0.000 2.329 125 L HA 0.545 4.884 4.340 -0.002 0.000 0.279 125 L C -1.103 175.696 176.870 -0.118 0.000 1.014 125 L CA -0.675 54.081 54.840 -0.139 0.000 0.814 125 L CB 0.971 42.880 42.059 -0.251 0.000 1.257 125 L HN 0.229 nan 8.230 nan 0.000 0.424 126 K N 3.168 123.554 120.400 -0.023 0.000 2.579 126 K HA 0.657 4.976 4.320 -0.002 0.000 0.250 126 K C -0.783 175.918 176.600 0.168 0.000 0.952 126 K CA -0.320 55.992 56.287 0.042 0.000 0.857 126 K CB 1.818 34.346 32.500 0.048 0.000 1.123 126 K HN 0.643 nan 8.250 nan 0.000 0.433 127 G N 4.802 113.745 108.800 0.238 0.000 2.416 127 G HA2 0.667 4.626 3.960 -0.002 0.000 0.324 127 G HA3 0.667 4.626 3.960 -0.002 0.000 0.324 127 G C -0.672 174.513 174.900 0.475 0.000 1.194 127 G CA -0.738 44.688 45.100 0.542 0.000 0.922 127 G HN 0.697 nan 8.290 nan 0.000 0.467 128 I N -1.379 119.457 120.570 0.444 0.000 3.074 128 I HA 0.652 4.820 4.170 -0.002 0.000 0.310 128 I C -0.483 175.662 176.117 0.047 0.000 1.153 128 I CA -1.101 60.344 61.300 0.242 0.000 0.993 128 I CB 2.586 40.652 38.000 0.110 0.000 1.237 128 I HN 0.415 nan 8.210 nan 0.000 0.443 129 D N 0.998 121.415 120.400 0.029 0.000 2.911 129 D HA -0.207 4.432 4.640 -0.002 0.000 0.227 129 D C -0.650 175.549 176.300 -0.169 0.000 1.164 129 D CA 1.178 55.131 54.000 -0.078 0.000 0.782 129 D CB -1.280 39.444 40.800 -0.126 0.000 1.094 129 D HN 0.415 nan 8.370 nan 0.000 0.425 130 F N 0.749 120.702 119.950 0.005 0.000 2.389 130 F HA 0.242 4.768 4.527 -0.002 0.000 0.337 130 F C 1.622 177.409 175.800 -0.022 0.000 1.112 130 F CA -0.165 57.819 58.000 -0.026 0.000 1.192 130 F CB 0.777 39.753 39.000 -0.041 0.000 1.185 130 F HN -0.410 nan 8.300 nan 0.000 0.552 131 K N 2.023 122.511 120.400 0.146 0.000 2.234 131 K HA 0.113 4.432 4.320 -0.002 0.000 0.282 131 K C 0.518 177.169 176.600 0.085 0.000 1.039 131 K CA -0.304 56.030 56.287 0.079 0.000 0.928 131 K CB 1.109 33.631 32.500 0.036 0.000 1.039 131 K HN 0.551 nan 8.250 nan 0.000 0.470 132 E N 1.264 121.504 120.200 0.067 0.000 2.204 132 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 132 E C 0.809 177.428 176.600 0.031 0.000 0.990 132 E CA 1.319 57.753 56.400 0.057 0.000 0.821 132 E CB 0.095 29.829 29.700 0.057 0.000 0.750 132 E HN 0.586 nan 8.360 nan 0.000 0.477 133 D N -1.151 119.264 120.400 0.025 0.000 2.369 133 D HA 0.064 4.702 4.640 -0.002 0.000 0.211 133 D C 0.967 177.272 176.300 0.007 0.000 1.077 133 D CA 0.027 54.035 54.000 0.015 0.000 0.842 133 D CB -0.155 40.653 40.800 0.014 0.000 0.947 133 D HN 0.051 nan 8.370 nan 0.000 0.509 134 G N 0.665 109.469 108.800 0.008 0.000 2.611 134 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.273 134 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.273 134 G C 0.924 175.805 174.900 -0.032 0.000 1.305 134 G CA -0.456 44.643 45.100 -0.001 0.000 1.010 134 G HN -0.038 nan 8.290 nan 0.000 0.509 135 N N -0.742 117.932 118.700 -0.043 0.000 2.244 135 N HA -0.097 4.641 4.740 -0.002 0.000 0.183 135 N C 2.133 177.541 175.510 -0.169 0.000 1.016 135 N CA 0.835 53.843 53.050 -0.070 0.000 0.866 135 N CB -0.083 38.381 38.487 -0.038 0.000 0.980 135 N HN 0.390 nan 8.380 nan 0.000 0.430 136 I N 0.940 121.364 120.570 -0.243 0.000 2.185 136 I HA -0.110 4.058 4.170 -0.002 0.000 0.235 136 I C 2.210 178.028 176.117 -0.498 0.000 1.069 136 I CA 0.735 61.770 61.300 -0.441 0.000 1.354 136 I CB -0.497 37.139 38.000 -0.607 0.000 1.093 136 I HN -0.035 nan 8.210 nan 0.000 0.411 137 L N 0.330 121.350 121.223 -0.338 0.000 2.376 137 L HA -0.032 4.307 4.340 -0.002 0.000 0.219 137 L C 2.151 178.948 176.870 -0.122 0.000 1.133 137 L CA 1.036 55.713 54.840 -0.273 0.000 0.816 137 L CB -0.844 41.146 42.059 -0.115 0.000 0.933 137 L HN 0.425 nan 8.230 nan 0.000 0.449 138 G N -2.817 105.930 108.800 -0.088 0.000 3.042 138 G HA2 -0.050 3.908 3.960 -0.002 0.000 0.212 138 G HA3 -0.050 3.908 3.960 -0.002 0.000 0.212 138 G C 0.363 175.313 174.900 0.083 0.000 1.166 138 G CA -0.283 44.826 45.100 0.014 0.000 0.767 138 G HN 0.552 nan 8.290 nan 0.000 0.546 139 H N -0.243 118.764 119.070 -0.105 0.000 2.672 139 H HA -0.120 4.435 4.556 -0.002 0.000 0.325 139 H C 0.651 175.950 175.328 -0.048 0.000 1.158 139 H CA 1.160 57.153 56.048 -0.092 0.000 1.134 139 H CB -1.008 28.696 29.762 -0.095 0.000 1.553 139 H HN 0.473 nan 8.280 nan 0.000 0.419 140 K N 0.657 121.068 120.400 0.018 0.000 2.372 140 K HA 0.261 4.579 4.320 -0.002 0.000 0.200 140 K C 0.746 177.367 176.600 0.035 0.000 1.022 140 K CA 0.032 56.336 56.287 0.028 0.000 1.125 140 K CB 0.904 33.412 32.500 0.013 0.000 0.855 140 K HN 0.197 nan 8.250 nan 0.000 0.524 141 L N 1.788 123.029 121.223 0.030 0.000 2.334 141 L HA 0.228 4.567 4.340 -0.002 0.000 0.277 141 L C 0.291 177.232 176.870 0.118 0.000 1.075 141 L CA -0.634 54.242 54.840 0.059 0.000 0.804 141 L CB 1.048 43.112 42.059 0.009 0.000 1.174 141 L HN 0.068 nan 8.230 nan 0.000 0.438 142 E N 0.953 121.234 120.200 0.134 0.000 2.383 142 E HA -0.037 4.311 4.350 -0.002 0.000 0.264 142 E C -0.984 175.760 176.600 0.240 0.000 1.050 142 E CA -0.179 56.321 56.400 0.167 0.000 0.896 142 E CB 0.721 30.500 29.700 0.132 0.000 0.982 142 E HN 0.336 nan 8.360 nan 0.000 0.424 143 Y N 4.786 125.156 120.300 0.117 0.000 2.623 143 Y HA 0.079 4.628 4.550 -0.003 0.000 0.341 143 Y C -0.794 175.194 175.900 0.146 0.000 1.292 143 Y CA -0.279 57.904 58.100 0.138 0.000 1.840 143 Y CB -0.918 37.604 38.460 0.104 0.000 1.865 143 Y HN 0.486 nan 8.280 nan 0.000 0.440 144 N N 0.723 119.446 118.700 0.039 0.000 3.277 144 N HA 0.389 5.128 4.740 -0.002 0.000 0.278 144 N C -2.319 173.317 175.510 0.211 0.000 1.544 144 N CA -1.063 52.016 53.050 0.047 0.000 0.869 144 N CB 1.311 39.847 38.487 0.083 0.000 1.584 144 N HN 0.133 nan 8.380 nan 0.000 0.564 145 Y N -0.525 119.792 120.300 0.028 0.000 2.358 145 Y HA 0.423 4.972 4.550 -0.002 0.000 0.324 145 Y C -1.308 174.640 175.900 0.080 0.000 1.123 145 Y CA -0.847 57.298 58.100 0.074 0.000 1.067 145 Y CB 1.534 40.042 38.460 0.080 0.000 1.230 145 Y HN 0.539 nan 8.280 nan 0.000 0.429 146 N N 2.012 120.634 118.700 -0.131 0.000 2.483 146 N HA 0.256 4.995 4.740 -0.002 0.000 0.269 146 N C -0.600 174.960 175.510 0.084 0.000 1.209 146 N CA -0.158 52.873 53.050 -0.032 0.000 0.969 146 N CB 1.377 39.809 38.487 -0.091 0.000 1.173 146 N HN 0.483 nan 8.380 nan 0.000 0.475 147 S N 0.692 116.448 115.700 0.093 0.000 2.580 147 S HA 0.256 4.725 4.470 -0.002 0.000 0.274 147 S C 0.032 174.691 174.600 0.099 0.000 1.329 147 S CA -0.500 57.748 58.200 0.081 0.000 1.036 147 S CB 0.263 63.482 63.200 0.032 0.000 0.919 147 S HN 0.683 nan 8.310 nan 0.000 0.515 148 H N 0.256 119.312 119.070 -0.024 0.000 2.918 148 H HA 0.464 5.018 4.556 -0.002 0.000 0.303 148 H C -1.764 173.497 175.328 -0.111 0.000 1.380 148 H CA -1.109 54.904 56.048 -0.059 0.000 1.134 148 H CB 0.626 30.356 29.762 -0.054 0.000 1.842 148 H HN 0.454 nan 8.280 nan 0.000 0.533 149 N N 0.134 118.766 118.700 -0.113 0.000 2.321 149 N HA 0.358 5.097 4.740 -0.002 0.000 0.299 149 N C -0.898 174.357 175.510 -0.425 0.000 1.048 149 N CA -0.619 52.213 53.050 -0.363 0.000 0.836 149 N CB 2.992 41.075 38.487 -0.674 0.000 1.269 149 N HN 0.321 nan 8.380 nan 0.000 0.486 150 V N 3.122 122.718 119.914 -0.530 0.000 2.328 150 V HA 0.283 4.402 4.120 -0.002 0.000 0.278 150 V C -0.837 175.018 176.094 -0.397 0.000 1.021 150 V CA -0.618 61.341 62.300 -0.570 0.000 0.838 150 V CB -0.173 31.218 31.823 -0.719 0.000 0.999 150 V HN 0.477 nan 8.190 nan 0.000 0.447 151 Y N 5.361 125.678 120.300 0.029 0.000 2.404 151 Y HA 0.524 5.073 4.550 -0.002 0.000 0.344 151 Y C 0.412 176.307 175.900 -0.007 0.000 0.995 151 Y CA -0.331 57.786 58.100 0.029 0.000 1.201 151 Y CB 0.698 39.189 38.460 0.053 0.000 1.151 151 Y HN 0.449 nan 8.280 nan 0.000 0.517 152 I N 3.442 123.987 120.570 -0.040 0.000 2.412 152 I HA 0.467 4.636 4.170 -0.002 0.000 0.296 152 I C -0.186 175.901 176.117 -0.050 0.000 0.987 152 I CA -0.344 60.890 61.300 -0.110 0.000 1.180 152 I CB 1.779 39.591 38.000 -0.314 0.000 1.340 152 I HN 0.547 nan 8.210 nan 0.000 0.455 153 T N 3.746 118.290 114.554 -0.016 0.000 2.903 153 T HA 0.635 4.984 4.350 -0.002 0.000 0.299 153 T C -0.380 174.299 174.700 -0.035 0.000 1.093 153 T CA -0.610 61.496 62.100 0.011 0.000 1.002 153 T CB 1.935 70.823 68.868 0.033 0.000 1.127 153 T HN 0.648 nan 8.240 nan 0.000 0.488 154 A N 1.078 123.888 122.820 -0.017 0.000 2.322 154 A HA 0.638 4.957 4.320 -0.002 0.000 0.269 154 A C -0.409 177.136 177.584 -0.064 0.000 1.094 154 A CA -0.315 51.686 52.037 -0.061 0.000 0.807 154 A CB 0.289 19.279 19.000 -0.017 0.000 1.047 154 A HN 0.760 nan 8.150 nan 0.000 0.487 155 D N 0.604 120.941 120.400 -0.105 0.000 2.375 155 D HA 0.279 4.918 4.640 -0.002 0.000 0.259 155 D C 0.623 176.883 176.300 -0.066 0.000 1.235 155 D CA -0.317 53.638 54.000 -0.075 0.000 0.924 155 D CB 0.666 41.408 40.800 -0.096 0.000 1.143 155 D HN 0.474 nan 8.370 nan 0.000 0.529 156 K N 1.302 121.682 120.400 -0.032 0.000 2.155 156 K HA -0.090 4.228 4.320 -0.002 0.000 0.203 156 K C 1.538 178.134 176.600 -0.008 0.000 1.052 156 K CA 0.815 57.092 56.287 -0.016 0.000 0.948 156 K CB 0.355 32.853 32.500 -0.003 0.000 0.728 156 K HN 0.499 nan 8.250 nan 0.000 0.448 157 Q N 0.684 120.480 119.800 -0.006 0.000 2.170 157 Q HA -0.115 4.224 4.340 -0.002 0.000 0.203 157 Q C 1.169 177.171 176.000 0.004 0.000 0.976 157 Q CA 1.276 57.080 55.803 0.002 0.000 0.858 157 Q CB 0.091 28.833 28.738 0.006 0.000 0.907 157 Q HN 0.205 nan 8.270 nan 0.000 0.433 158 K N -0.272 120.125 120.400 -0.005 0.000 2.387 158 K HA 0.117 4.436 4.320 -0.002 0.000 0.203 158 K C -0.248 176.353 176.600 0.001 0.000 1.030 158 K CA -0.121 56.166 56.287 0.001 0.000 1.099 158 K CB 0.514 33.011 32.500 -0.003 0.000 0.863 158 K HN 0.101 nan 8.250 nan 0.000 0.529 159 N N 0.292 118.988 118.700 -0.007 0.000 2.725 159 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 159 N C -0.265 175.238 175.510 -0.011 0.000 1.103 159 N CA 0.863 53.919 53.050 0.011 0.000 0.707 159 N CB -0.549 37.969 38.487 0.052 0.000 1.043 159 N HN 0.510 nan 8.380 nan 0.000 0.553 160 G N -0.994 107.705 108.800 -0.169 0.000 3.214 160 G HA2 0.791 4.749 3.960 -0.002 0.000 0.188 160 G HA3 0.791 4.749 3.960 -0.002 0.000 0.188 160 G C -0.608 173.894 174.900 -0.664 0.000 1.126 160 G CA -0.240 44.540 45.100 -0.533 0.000 0.796 160 G HN 0.385 nan 8.290 nan 0.000 0.631 161 I N -2.955 117.130 120.570 -0.808 0.000 3.145 161 I HA 0.842 5.010 4.170 -0.002 0.000 0.313 161 I C -1.103 174.813 176.117 -0.334 0.000 1.122 161 I CA -1.178 59.792 61.300 -0.550 0.000 0.987 161 I CB 2.589 40.184 38.000 -0.674 0.000 1.236 161 I HN 0.267 nan 8.210 nan 0.000 0.453 162 K N 1.724 121.994 120.400 -0.216 0.000 2.385 162 K HA 0.903 5.222 4.320 -0.002 0.000 0.248 162 K C -1.399 175.137 176.600 -0.107 0.000 0.955 162 K CA -0.947 55.234 56.287 -0.177 0.000 0.816 162 K CB 2.398 34.849 32.500 -0.083 0.000 1.250 162 K HN 0.880 nan 8.250 nan 0.000 0.434 163 A N 1.914 124.669 122.820 -0.108 0.000 2.488 163 A HA 0.566 4.884 4.320 -0.002 0.000 0.298 163 A C -1.686 175.993 177.584 0.157 0.000 1.044 163 A CA -0.680 51.407 52.037 0.084 0.000 0.693 163 A CB 1.405 20.518 19.000 0.189 0.000 1.272 163 A HN 0.748 nan 8.150 nan 0.000 0.402 164 N N 0.496 119.394 118.700 0.330 0.000 2.310 164 N HA 0.839 5.578 4.740 -0.002 0.000 0.292 164 N C -1.185 174.657 175.510 0.553 0.000 1.049 164 N CA -0.350 52.909 53.050 0.349 0.000 0.849 164 N CB 1.473 40.120 38.487 0.267 0.000 1.532 164 N HN 0.798 nan 8.380 nan 0.000 0.479 165 F N -0.396 119.659 119.950 0.176 0.000 2.719 165 F HA 0.561 5.087 4.527 -0.003 0.000 0.309 165 F C -1.540 174.288 175.800 0.046 0.000 1.138 165 F CA -1.067 57.021 58.000 0.146 0.000 0.943 165 F CB 1.146 40.213 39.000 0.112 0.000 1.304 165 F HN 0.089 nan 8.300 nan 0.000 0.445 166 K N 2.828 123.327 120.400 0.164 0.000 2.323 166 K HA 0.614 4.932 4.320 -0.002 0.000 0.259 166 K C -1.276 175.258 176.600 -0.109 0.000 0.947 166 K CA -0.788 55.488 56.287 -0.018 0.000 0.819 166 K CB 2.066 34.566 32.500 -0.001 0.000 1.109 166 K HN 0.467 nan 8.250 nan 0.000 0.429 167 I N 3.180 123.597 120.570 -0.256 0.000 2.392 167 I HA 0.295 4.463 4.170 -0.002 0.000 0.295 167 I C 0.060 175.942 176.117 -0.390 0.000 0.985 167 I CA -0.686 60.343 61.300 -0.451 0.000 1.221 167 I CB 1.418 39.064 38.000 -0.589 0.000 1.366 167 I HN 0.478 nan 8.210 nan 0.000 0.467 168 R N 5.277 125.537 120.500 -0.400 0.000 2.272 168 R HA 0.347 4.686 4.340 -0.002 0.000 0.323 168 R C -0.593 175.533 176.300 -0.289 0.000 1.002 168 R CA -0.616 55.335 56.100 -0.248 0.000 0.900 168 R CB 0.833 31.050 30.300 -0.137 0.000 1.151 168 R HN 0.475 nan 8.270 nan 0.000 0.507 169 H N 1.660 120.704 119.070 -0.044 0.000 2.548 169 H HA 0.178 4.733 4.556 -0.002 0.000 0.331 169 H C -0.050 175.284 175.328 0.009 0.000 1.093 169 H CA -0.317 55.725 56.048 -0.011 0.000 1.367 169 H CB 1.053 30.863 29.762 0.080 0.000 1.455 169 H HN 0.353 nan 8.280 nan 0.000 0.519 170 N N 3.439 122.224 118.700 0.142 0.000 2.444 170 N HA 0.168 4.907 4.740 -0.002 0.000 0.271 170 N C 0.345 175.915 175.510 0.099 0.000 1.069 170 N CA -0.179 52.927 53.050 0.094 0.000 0.965 170 N CB 1.288 39.821 38.487 0.075 0.000 1.092 170 N HN 0.426 nan 8.380 nan 0.000 0.476 171 I N 1.070 121.685 120.570 0.076 0.000 2.577 171 I HA 0.032 4.201 4.170 -0.002 0.000 0.300 171 I C 1.935 178.085 176.117 0.056 0.000 0.990 171 I CA -0.569 60.769 61.300 0.062 0.000 1.283 171 I CB 1.068 39.098 38.000 0.049 0.000 1.411 171 I HN 0.576 nan 8.210 nan 0.000 0.515 172 E N 2.502 122.733 120.200 0.052 0.000 2.219 172 E HA -0.277 4.072 4.350 -0.002 0.000 0.198 172 E C 0.670 177.293 176.600 0.039 0.000 0.998 172 E CA 1.625 58.054 56.400 0.048 0.000 0.818 172 E CB -0.299 29.428 29.700 0.045 0.000 0.741 172 E HN 0.803 nan 8.360 nan 0.000 0.477 173 D N -0.371 120.049 120.400 0.034 0.000 2.340 173 D HA 0.078 4.716 4.640 -0.002 0.000 0.220 173 D C 1.376 177.692 176.300 0.027 0.000 1.039 173 D CA 0.679 54.696 54.000 0.027 0.000 0.866 173 D CB 0.494 41.308 40.800 0.023 0.000 0.913 173 D HN 0.387 nan 8.370 nan 0.000 0.523 174 G N -0.783 108.036 108.800 0.032 0.000 2.195 174 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.224 174 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.224 174 G C 0.425 175.341 174.900 0.028 0.000 0.990 174 G CA 0.271 45.389 45.100 0.030 0.000 0.639 174 G HN 0.592 nan 8.290 nan 0.000 0.514 175 S N -1.284 114.434 115.700 0.030 0.000 2.632 175 S HA 0.724 5.193 4.470 -0.002 0.000 0.267 175 S C 0.269 174.891 174.600 0.036 0.000 1.193 175 S CA 0.305 58.522 58.200 0.028 0.000 1.003 175 S CB 1.386 64.602 63.200 0.026 0.000 1.073 175 S HN 0.907 nan 8.310 nan 0.000 0.553 176 V N 2.292 122.227 119.914 0.034 0.000 2.588 176 V HA 0.447 4.565 4.120 -0.002 0.000 0.304 176 V C -0.853 175.276 176.094 0.058 0.000 1.042 176 V CA -0.633 61.692 62.300 0.041 0.000 0.877 176 V CB 1.623 33.456 31.823 0.017 0.000 0.996 176 V HN 0.833 nan 8.190 nan 0.000 0.425 177 Q N 4.012 123.873 119.800 0.101 0.000 2.372 177 Q HA 0.525 4.864 4.340 -0.002 0.000 0.259 177 Q C -1.151 174.946 176.000 0.162 0.000 0.993 177 Q CA -0.269 55.622 55.803 0.147 0.000 0.854 177 Q CB 1.438 30.292 28.738 0.194 0.000 1.231 177 Q HN 0.670 nan 8.270 nan 0.000 0.462 178 L N 3.316 124.596 121.223 0.096 0.000 2.380 178 L HA 0.707 5.046 4.340 -0.002 0.000 0.273 178 L C -0.862 176.019 176.870 0.019 0.000 1.138 178 L CA 0.306 55.162 54.840 0.026 0.000 0.832 178 L CB 1.142 43.194 42.059 -0.011 0.000 1.124 178 L HN 0.764 nan 8.230 nan 0.000 0.454 179 A N 4.758 127.520 122.820 -0.097 0.000 2.545 179 A HA 0.307 4.626 4.320 -0.002 0.000 0.300 179 A C -0.791 176.679 177.584 -0.190 0.000 1.252 179 A CA -0.677 51.169 52.037 -0.318 0.000 0.753 179 A CB 0.136 18.943 19.000 -0.322 0.000 1.144 179 A HN 0.708 nan 8.150 nan 0.000 0.457 180 D N 1.517 121.781 120.400 -0.228 0.000 2.351 180 D HA 0.255 4.894 4.640 -0.002 0.000 0.251 180 D C -0.836 175.336 176.300 -0.213 0.000 1.137 180 D CA 0.331 54.242 54.000 -0.148 0.000 0.879 180 D CB 0.547 41.270 40.800 -0.129 0.000 1.181 180 D HN 0.584 nan 8.370 nan 0.000 0.448 181 H N 2.347 121.131 119.070 -0.477 0.000 2.481 181 H HA 0.272 4.826 4.556 -0.003 0.000 0.333 181 H C -1.018 174.129 175.328 -0.302 0.000 1.066 181 H CA -0.486 55.217 56.048 -0.575 0.000 1.209 181 H CB 0.957 29.903 29.762 -1.359 0.000 1.445 181 H HN 0.302 nan 8.280 nan 0.000 0.488 182 Y N 2.446 122.648 120.300 -0.163 0.000 2.331 182 Y HA 0.353 4.902 4.550 -0.002 0.000 0.334 182 Y C -0.864 175.040 175.900 0.006 0.000 0.960 182 Y CA -0.654 57.413 58.100 -0.054 0.000 1.130 182 Y CB 1.356 39.783 38.460 -0.056 0.000 1.164 182 Y HN 0.627 nan 8.280 nan 0.000 0.458 183 Q N 5.026 124.512 119.800 -0.523 0.000 2.375 183 Q HA 0.484 4.823 4.340 -0.002 0.000 0.271 183 Q C -1.778 173.988 176.000 -0.391 0.000 1.074 183 Q CA -0.817 54.822 55.803 -0.274 0.000 0.808 183 Q CB 1.916 30.688 28.738 0.056 0.000 1.327 183 Q HN 0.802 nan 8.270 nan 0.000 0.441 184 Q N 2.525 122.208 119.800 -0.195 0.000 2.304 184 Q HA 0.435 4.774 4.340 -0.002 0.000 0.270 184 Q C -1.614 174.361 176.000 -0.042 0.000 1.035 184 Q CA -0.715 54.999 55.803 -0.147 0.000 0.781 184 Q CB 1.972 30.658 28.738 -0.086 0.000 1.261 184 Q HN 0.578 nan 8.270 nan 0.000 0.444 185 N N 1.050 119.683 118.700 -0.112 0.000 2.354 185 N HA 0.476 5.214 4.740 -0.002 0.000 0.287 185 N C -1.451 174.003 175.510 -0.093 0.000 1.016 185 N CA -0.424 52.604 53.050 -0.037 0.000 0.871 185 N CB 2.021 40.431 38.487 -0.128 0.000 1.299 185 N HN 0.447 nan 8.380 nan 0.000 0.482 186 T N -1.332 113.311 114.554 0.148 0.000 2.886 186 T HA 0.589 4.937 4.350 -0.002 0.000 0.292 186 T C -3.028 171.880 174.700 0.348 0.000 1.012 186 T CA -2.127 60.079 62.100 0.177 0.000 0.982 186 T CB 2.271 71.201 68.868 0.103 0.000 1.018 186 T HN 0.143 nan 8.240 nan 0.000 0.451 187 P HA 0.298 nan 4.420 nan 0.000 0.271 187 P C 0.508 177.919 177.300 0.185 0.000 1.218 187 P CA -0.495 62.781 63.100 0.292 0.000 0.780 187 P CB 1.222 33.058 31.700 0.227 0.000 0.901 188 I N 0.843 121.504 120.570 0.152 0.000 2.480 188 I HA 0.017 4.185 4.170 -0.002 0.000 0.251 188 I C 1.658 177.821 176.117 0.077 0.000 1.124 188 I CA 0.868 62.230 61.300 0.102 0.000 1.444 188 I CB -0.503 37.545 38.000 0.081 0.000 1.098 188 I HN 0.432 nan 8.210 nan 0.000 0.428 189 G N -0.292 108.551 108.800 0.071 0.000 2.528 189 G HA2 0.038 3.996 3.960 -0.002 0.000 0.289 189 G HA3 0.038 3.996 3.960 -0.002 0.000 0.289 189 G C -0.300 174.630 174.900 0.051 0.000 1.192 189 G CA -0.167 44.963 45.100 0.051 0.000 0.921 189 G HN 0.130 nan 8.290 nan 0.000 0.512 190 D N -1.049 119.373 120.400 0.037 0.000 2.339 190 D HA 0.199 4.838 4.640 -0.002 0.000 0.217 190 D C 1.567 177.883 176.300 0.027 0.000 1.050 190 D CA 0.323 54.343 54.000 0.034 0.000 0.856 190 D CB -0.072 40.744 40.800 0.027 0.000 0.922 190 D HN 0.494 nan 8.370 nan 0.000 0.518 191 G N 1.038 109.852 108.800 0.022 0.000 2.636 191 G HA2 0.264 4.223 3.960 -0.002 0.000 0.246 191 G HA3 0.264 4.223 3.960 -0.002 0.000 0.246 191 G C -2.060 172.847 174.900 0.012 0.000 1.216 191 G CA -0.923 44.184 45.100 0.011 0.000 0.854 191 G HN 0.104 nan 8.290 nan 0.000 0.572 192 P HA 0.266 nan 4.420 nan 0.000 0.271 192 P C -0.204 177.088 177.300 -0.013 0.000 1.216 192 P CA -0.061 63.039 63.100 -0.001 0.000 0.771 192 P CB 1.255 32.949 31.700 -0.010 0.000 0.864 193 V N 1.040 120.959 119.914 0.008 0.000 2.960 193 V HA 0.530 4.649 4.120 -0.002 0.000 0.315 193 V C -0.200 175.906 176.094 0.021 0.000 1.087 193 V CA -1.335 60.964 62.300 -0.001 0.000 0.982 193 V CB 1.802 33.678 31.823 0.088 0.000 1.039 193 V HN 0.287 nan 8.190 nan 0.000 0.437 194 L N 2.875 124.099 121.223 0.002 0.000 2.260 194 L HA 0.468 4.806 4.340 -0.002 0.000 0.289 194 L C -0.490 176.426 176.870 0.077 0.000 1.057 194 L CA -0.255 54.580 54.840 -0.008 0.000 0.811 194 L CB 1.034 43.035 42.059 -0.096 0.000 1.184 194 L HN 0.511 nan 8.230 nan 0.000 0.429 195 L N 6.706 127.956 121.223 0.045 0.000 2.261 195 L HA 0.399 4.738 4.340 -0.002 0.000 0.289 195 L C -1.750 175.160 176.870 0.066 0.000 1.059 195 L CA -1.642 53.223 54.840 0.041 0.000 0.816 195 L CB 0.713 42.786 42.059 0.022 0.000 1.191 195 L HN 0.423 nan 8.230 nan 0.000 0.431 196 P HA 0.261 nan 4.420 nan 0.000 0.278 196 P C -1.038 176.400 177.300 0.230 0.000 1.266 196 P CA -0.584 62.672 63.100 0.260 0.000 0.807 196 P CB 1.435 33.314 31.700 0.299 0.000 1.094 197 D N 0.083 120.627 120.400 0.239 0.000 2.423 197 D HA 0.199 4.838 4.640 -0.002 0.000 0.255 197 D C 0.080 176.465 176.300 0.142 0.000 1.174 197 D CA -0.141 53.914 54.000 0.091 0.000 1.008 197 D CB 0.130 40.901 40.800 -0.049 0.000 1.101 197 D HN 0.235 nan 8.370 nan 0.000 0.516 198 N N 1.380 120.147 118.700 0.113 0.000 2.468 198 N HA 0.119 4.858 4.740 -0.002 0.000 0.265 198 N C 0.014 175.647 175.510 0.205 0.000 1.199 198 N CA 0.290 53.428 53.050 0.147 0.000 0.928 198 N CB 0.224 38.776 38.487 0.108 0.000 1.059 198 N HN 0.439 nan 8.380 nan 0.000 0.467 199 H N -0.525 118.587 119.070 0.070 0.000 2.905 199 H HA 0.442 4.996 4.556 -0.002 0.000 0.280 199 H C -1.323 174.087 175.328 0.136 0.000 1.445 199 H CA -0.852 55.223 56.048 0.047 0.000 1.165 199 H CB 0.788 30.488 29.762 -0.103 0.000 1.857 199 H HN 0.507 nan 8.280 nan 0.000 0.567 200 Y N -0.474 119.750 120.300 -0.125 0.000 2.588 200 Y HA 0.670 5.219 4.550 -0.002 0.000 0.343 200 Y C -1.836 173.899 175.900 -0.275 0.000 1.065 200 Y CA -1.451 56.450 58.100 -0.332 0.000 1.038 200 Y CB 1.640 39.795 38.460 -0.508 0.000 1.297 200 Y HN 0.499 nan 8.280 nan 0.000 0.467 201 L N 3.107 124.227 121.223 -0.172 0.000 2.294 201 L HA 0.411 4.749 4.340 -0.002 0.000 0.283 201 L C 0.038 176.811 176.870 -0.162 0.000 1.015 201 L CA -0.872 53.841 54.840 -0.213 0.000 0.831 201 L CB 1.839 43.777 42.059 -0.202 0.000 1.217 201 L HN 0.830 nan 8.230 nan 0.000 0.420 202 S N 2.262 117.890 115.700 -0.119 0.000 2.414 202 S HA 0.285 4.753 4.470 -0.002 0.000 0.290 202 S C 0.055 174.566 174.600 -0.148 0.000 1.160 202 S CA -0.400 57.758 58.200 -0.070 0.000 1.069 202 S CB 0.010 63.210 63.200 0.000 0.000 1.012 202 S HN 0.571 nan 8.310 nan 0.000 0.510 203 T N 5.290 119.672 114.554 -0.286 0.000 2.867 203 T HA 0.488 4.837 4.350 -0.002 0.000 0.282 203 T C -0.569 174.031 174.700 -0.167 0.000 1.000 203 T CA -0.645 61.281 62.100 -0.291 0.000 1.042 203 T CB 1.498 70.028 68.868 -0.563 0.000 0.973 203 T HN 0.678 nan 8.240 nan 0.000 0.465 204 Q N 1.188 120.993 119.800 0.009 0.000 2.289 204 Q HA 0.554 4.893 4.340 -0.002 0.000 0.270 204 Q C -1.799 174.301 176.000 0.167 0.000 1.038 204 Q CA -0.583 55.292 55.803 0.120 0.000 0.812 204 Q CB 1.512 30.348 28.738 0.163 0.000 1.300 204 Q HN 0.742 nan 8.270 nan 0.000 0.427 205 S N 1.336 117.158 115.700 0.203 0.000 2.547 205 S HA 0.837 5.305 4.470 -0.002 0.000 0.281 205 S C -1.435 173.242 174.600 0.127 0.000 1.118 205 S CA -0.718 57.560 58.200 0.130 0.000 0.947 205 S CB 1.887 65.108 63.200 0.036 0.000 1.053 205 S HN 0.671 nan 8.310 nan 0.000 0.482 206 A N 3.267 126.123 122.820 0.060 0.000 2.304 206 A HA 0.762 5.081 4.320 -0.002 0.000 0.314 206 A C -0.773 176.794 177.584 -0.029 0.000 1.187 206 A CA -0.641 51.422 52.037 0.042 0.000 0.810 206 A CB 0.347 19.390 19.000 0.072 0.000 1.183 206 A HN 0.792 nan 8.150 nan 0.000 0.487 207 L N 2.704 123.868 121.223 -0.099 0.000 2.295 207 L HA 0.702 5.041 4.340 -0.002 0.000 0.285 207 L C 0.472 177.265 176.870 -0.129 0.000 1.035 207 L CA -0.349 54.343 54.840 -0.246 0.000 0.806 207 L CB 1.677 43.336 42.059 -0.666 0.000 1.214 207 L HN 0.873 nan 8.230 nan 0.000 0.426 208 S N 1.786 117.509 115.700 0.038 0.000 2.720 208 S HA 0.708 5.177 4.470 -0.002 0.000 0.287 208 S C -1.156 173.567 174.600 0.205 0.000 1.168 208 S CA -1.153 57.155 58.200 0.180 0.000 0.832 208 S CB 2.639 65.891 63.200 0.087 0.000 1.166 208 S HN 0.352 nan 8.310 nan 0.000 0.493 209 K N 0.851 121.332 120.400 0.134 0.000 2.328 209 K HA 0.503 4.822 4.320 -0.002 0.000 0.246 209 K C -1.604 175.114 176.600 0.196 0.000 0.955 209 K CA -0.541 55.795 56.287 0.082 0.000 0.817 209 K CB 1.699 34.194 32.500 -0.009 0.000 1.208 209 K HN 0.783 nan 8.250 nan 0.000 0.432 210 D N 3.368 124.015 120.400 0.411 0.000 2.359 210 D HA 0.156 4.795 4.640 -0.002 0.000 0.230 210 D C -1.449 174.887 176.300 0.060 0.000 1.118 210 D CA -2.044 52.028 54.000 0.119 0.000 0.844 210 D CB 1.318 42.090 40.800 -0.047 0.000 1.059 210 D HN 0.095 nan 8.370 nan 0.000 0.493 211 P HA -0.100 nan 4.420 nan 0.000 0.222 211 P C 0.519 177.806 177.300 -0.021 0.000 1.147 211 P CA 0.629 63.737 63.100 0.013 0.000 0.790 211 P CB 0.598 32.305 31.700 0.011 0.000 0.780 212 N N -0.295 118.374 118.700 -0.052 0.000 2.373 212 N HA -0.011 4.727 4.740 -0.002 0.000 0.181 212 N C 0.516 175.959 175.510 -0.111 0.000 1.082 212 N CA 0.424 53.434 53.050 -0.067 0.000 0.885 212 N CB -0.037 38.413 38.487 -0.062 0.000 0.977 212 N HN 0.234 nan 8.380 nan 0.000 0.462 213 E N 1.073 121.156 120.200 -0.195 0.000 2.229 213 E HA 0.161 4.509 4.350 -0.002 0.000 0.283 213 E C 0.232 176.704 176.600 -0.212 0.000 1.030 213 E CA 0.089 56.300 56.400 -0.315 0.000 0.836 213 E CB 0.845 30.110 29.700 -0.724 0.000 1.068 213 E HN -0.055 nan 8.360 nan 0.000 0.401 214 K N 3.030 123.358 120.400 -0.120 0.000 2.354 214 K HA 0.215 4.534 4.320 -0.002 0.000 0.194 214 K C 0.218 176.823 176.600 0.008 0.000 1.038 214 K CA -0.031 56.235 56.287 -0.036 0.000 1.052 214 K CB 0.522 33.007 32.500 -0.025 0.000 0.861 214 K HN 0.306 nan 8.250 nan 0.000 0.535 215 R N 1.344 121.841 120.500 -0.004 0.000 2.528 215 R HA 0.074 4.413 4.340 -0.002 0.000 0.271 215 R C -0.332 176.086 176.300 0.198 0.000 1.056 215 R CA -0.626 55.517 56.100 0.073 0.000 1.117 215 R CB 0.455 30.788 30.300 0.054 0.000 1.085 215 R HN -0.068 nan 8.270 nan 0.000 0.530 216 D N 2.147 122.697 120.400 0.251 0.000 2.382 216 D HA -0.009 4.630 4.640 -0.002 0.000 0.259 216 D C -0.408 176.184 176.300 0.488 0.000 1.224 216 D CA 0.642 54.874 54.000 0.387 0.000 0.894 216 D CB 0.277 41.309 40.800 0.387 0.000 1.127 216 D HN 0.507 nan 8.370 nan 0.000 0.487 217 H N 1.659 120.731 119.070 0.002 0.000 2.959 217 H HA 0.659 5.214 4.556 -0.002 0.000 0.296 217 H C -1.415 173.296 175.328 -1.028 0.000 1.421 217 H CA -1.206 54.583 56.048 -0.432 0.000 1.206 217 H CB 1.215 30.849 29.762 -0.213 0.000 1.891 217 H HN 0.411 nan 8.280 nan 0.000 0.573 218 M N 1.718 120.774 119.600 -0.906 0.000 2.325 218 M HA 0.405 4.884 4.480 -0.002 0.000 0.285 218 M C -2.278 173.941 176.300 -0.134 0.000 1.119 218 M CA -0.613 54.337 55.300 -0.582 0.000 0.959 218 M CB 2.030 34.264 32.600 -0.610 0.000 1.737 218 M HN 0.374 nan 8.290 nan 0.000 0.486 219 V N 5.514 125.407 119.914 -0.035 0.000 2.398 219 V HA 0.618 4.737 4.120 -0.002 0.000 0.286 219 V C -0.797 175.300 176.094 0.005 0.000 1.026 219 V CA -0.723 61.568 62.300 -0.015 0.000 0.868 219 V CB 1.674 33.503 31.823 0.009 0.000 0.982 219 V HN 0.727 nan 8.190 nan 0.000 0.443 220 L N 6.526 127.751 121.223 0.003 0.000 2.362 220 L HA 0.734 5.073 4.340 -0.002 0.000 0.271 220 L C -1.608 175.225 176.870 -0.062 0.000 1.002 220 L CA -0.728 54.118 54.840 0.010 0.000 0.818 220 L CB 1.886 44.034 42.059 0.149 0.000 1.298 220 L HN 0.661 nan 8.230 nan 0.000 0.420 221 L N 4.862 126.035 121.223 -0.083 0.000 2.376 221 L HA 0.861 5.200 4.340 -0.002 0.000 0.275 221 L C -0.989 175.752 176.870 -0.215 0.000 0.987 221 L CA -0.004 54.735 54.840 -0.168 0.000 0.828 221 L CB 1.457 43.457 42.059 -0.099 0.000 1.249 221 L HN 0.798 nan 8.230 nan 0.000 0.409 222 A N 4.245 126.838 122.820 -0.378 0.000 2.454 222 A HA 0.876 5.195 4.320 -0.002 0.000 0.302 222 A C -1.691 175.541 177.584 -0.587 0.000 1.079 222 A CA -0.387 51.462 52.037 -0.313 0.000 0.731 222 A CB 1.054 19.974 19.000 -0.133 0.000 1.299 222 A HN 0.542 nan 8.150 nan 0.000 0.413 223 F N 0.918 120.873 119.950 0.008 0.000 2.536 223 F HA 0.564 5.090 4.527 -0.002 0.000 0.322 223 F C -0.336 175.452 175.800 -0.020 0.000 1.144 223 F CA -0.627 57.379 58.000 0.010 0.000 0.924 223 F CB 2.613 41.620 39.000 0.012 0.000 1.181 223 F HN 0.312 nan 8.300 nan 0.000 0.438 224 V N 2.258 122.252 119.914 0.133 0.000 2.531 224 V HA 0.651 4.770 4.120 -0.002 0.000 0.301 224 V C -0.554 175.541 176.094 0.002 0.000 1.034 224 V CA -0.577 61.736 62.300 0.021 0.000 0.865 224 V CB 2.028 33.832 31.823 -0.031 0.000 0.995 224 V HN 0.795 nan 8.190 nan 0.000 0.424 225 T N 3.358 117.871 114.554 -0.069 0.000 2.886 225 T HA 0.730 5.079 4.350 -0.002 0.000 0.292 225 T C -0.052 174.482 174.700 -0.277 0.000 1.012 225 T CA -0.362 61.660 62.100 -0.131 0.000 0.982 225 T CB 1.885 70.706 68.868 -0.080 0.000 1.018 225 T HN 0.956 nan 8.240 nan 0.000 0.451 226 A N 2.023 124.579 122.820 -0.440 0.000 2.327 226 A HA 0.916 5.234 4.320 -0.002 0.000 0.283 226 A C 0.194 177.466 177.584 -0.521 0.000 1.127 226 A CA -0.320 51.346 52.037 -0.618 0.000 0.810 226 A CB 0.213 18.475 19.000 -1.229 0.000 1.066 226 A HN 1.242 nan 8.150 nan 0.000 0.492 227 A N 0.296 122.722 122.820 -0.656 0.000 2.515 227 A HA 0.821 5.140 4.320 -0.002 0.000 0.299 227 A C 0.602 177.752 177.584 -0.723 0.000 1.179 227 A CA -0.039 51.599 52.037 -0.665 0.000 0.656 227 A CB 0.134 18.699 19.000 -0.724 0.000 1.306 227 A HN 2.604 nan 8.150 nan 0.000 0.459 228 G N -1.447 107.132 108.800 -0.369 0.000 2.179 228 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.220 228 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.220 228 G C -0.107 174.819 174.900 0.043 0.000 0.990 228 G CA 0.266 45.362 45.100 -0.005 0.000 0.646 228 G HN 1.036 nan 8.290 nan 0.000 0.517 229 I N 1.704 122.273 120.570 -0.002 0.000 2.465 229 I HA 0.493 4.661 4.170 -0.002 0.000 0.291 229 I C 0.992 177.201 176.117 0.154 0.000 1.014 229 I CA -0.364 60.957 61.300 0.036 0.000 1.093 229 I CB 1.866 39.820 38.000 -0.077 0.000 1.267 229 I HN 0.212 nan 8.210 nan 0.000 0.431 230 T N 0.000 114.617 114.554 0.105 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.130 62.100 0.050 0.000 1.349 230 T CB 0.000 68.889 68.868 0.035 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658