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 2whm_1_A DATA FIRST_RESID 43 DATA SEQUENCE KPVTVKLVDS QATMETRSLF AFMQEQRRHS IMFGHQHETT QGLTITRTDG DATA SEQUENCE TQSDTFNAVG DFAAVYGWDT LSIVAPKAAG DIVAQVKKAY ARGGIITVSS DATA SEQUENCE HFDNPKTDTQ KGVWPVGTSW DQTPAVVDSL PGGAYNPVLN GYLDQVAEWA DATA SEQUENCE NNLKDEQGRL IPVIFRLYHE NTGSWFWWGD KQSTPEQYKQ LFRYSVEYLR DATA SEQUENCE DVKGVRNFLY AYSPNNFWDV TEANYLERYP GDEWVDVLGF DTYGPVADNA DATA SEQUENCE DWFRNVVANA ALVARMAEAR GKIPVISGIG IRAPDIEAGL YDNQWYRKLI DATA SEQUENCE SGLKADPDAR EIAFLLVWRN APQGVPGXXX XQVPHYWVPA NRPENINNGT DATA SEQUENCE LEDFQAFYAD EFTAFNRDIE QVYQRPTLIV K 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.625 176.600 0.041 0.000 0.988 43 K CA 0.000 56.307 56.287 0.033 0.000 0.838 43 K CB 0.000 32.518 32.500 0.029 0.000 1.064 44 P HA 0.412 nan 4.420 nan 0.000 0.276 44 P C -0.267 177.065 177.300 0.054 0.000 1.243 44 P CA -0.583 62.547 63.100 0.050 0.000 0.768 44 P CB 1.452 33.177 31.700 0.043 0.000 0.856 45 V N 3.399 123.354 119.914 0.068 0.000 2.539 45 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 45 V C -0.209 175.935 176.094 0.083 0.000 1.045 45 V CA -0.183 62.164 62.300 0.077 0.000 0.945 45 V CB 1.421 33.300 31.823 0.093 0.000 0.993 45 V HN 0.584 nan 8.190 nan 0.000 0.464 46 T N 6.804 121.403 114.554 0.075 0.000 2.780 46 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 46 T C -0.212 174.542 174.700 0.090 0.000 0.949 46 T CA 0.011 62.150 62.100 0.066 0.000 1.074 46 T CB 0.891 69.788 68.868 0.048 0.000 0.910 46 T HN 1.135 nan 8.240 nan 0.000 0.501 47 V N 1.057 121.008 119.914 0.062 0.000 2.769 47 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 47 V C -0.597 175.447 176.094 -0.084 0.000 1.061 47 V CA -1.208 61.106 62.300 0.023 0.000 0.931 47 V CB 2.027 33.858 31.823 0.014 0.000 1.010 47 V HN 0.790 nan 8.190 nan 0.000 0.433 48 K N 3.952 124.254 120.400 -0.162 0.000 2.483 48 K HA 0.685 5.004 4.320 -0.000 0.000 0.256 48 K C -1.507 174.920 176.600 -0.290 0.000 0.961 48 K CA -0.642 55.551 56.287 -0.157 0.000 0.873 48 K CB 1.362 33.824 32.500 -0.064 0.000 1.107 48 K HN 0.881 nan 8.250 nan 0.000 0.432 49 L N 3.663 124.736 121.223 -0.249 0.000 2.322 49 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 49 L C 1.600 178.423 176.870 -0.079 0.000 1.012 49 L CA -0.998 53.708 54.840 -0.223 0.000 0.815 49 L CB 1.728 43.676 42.059 -0.184 0.000 1.295 49 L HN 0.391 nan 8.230 nan 0.000 0.438 50 V N -0.440 119.487 119.914 0.022 0.000 2.332 50 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 50 V C 0.601 176.703 176.094 0.015 0.000 1.055 50 V CA 1.740 64.056 62.300 0.027 0.000 1.038 50 V CB -0.464 31.480 31.823 0.203 0.000 0.651 50 V HN 0.807 nan 8.190 nan 0.000 0.450 51 D N -0.648 119.816 120.400 0.107 0.000 2.443 51 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 51 D C 1.256 177.568 176.300 0.021 0.000 1.097 51 D CA 0.481 54.530 54.000 0.083 0.000 0.865 51 D CB 1.263 42.167 40.800 0.174 0.000 1.034 51 D HN 0.264 nan 8.370 nan 0.000 0.511 52 S N 2.724 118.413 115.700 -0.017 0.000 2.507 52 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 52 S C 1.138 175.730 174.600 -0.013 0.000 0.988 52 S CA 0.639 58.822 58.200 -0.028 0.000 0.944 52 S CB -0.143 63.032 63.200 -0.041 0.000 0.762 52 S HN 0.591 nan 8.310 nan 0.000 0.526 53 Q N 0.909 120.708 119.800 -0.002 0.000 2.220 53 Q HA 0.478 4.818 4.340 -0.000 0.000 0.205 53 Q C 0.475 176.480 176.000 0.008 0.000 0.865 53 Q CA -0.117 55.685 55.803 -0.001 0.000 0.960 53 Q CB 0.449 29.182 28.738 -0.009 0.000 1.097 53 Q HN 0.685 nan 8.270 nan 0.000 0.493 54 A N 1.626 124.460 122.820 0.024 0.000 2.520 54 A HA 0.150 4.469 4.320 -0.000 0.000 0.235 54 A C 0.799 178.403 177.584 0.033 0.000 1.065 54 A CA -0.008 52.052 52.037 0.039 0.000 0.764 54 A CB 0.096 19.135 19.000 0.065 0.000 1.002 54 A HN 0.356 nan 8.150 nan 0.000 0.502 55 T N 0.583 115.156 114.554 0.031 0.000 2.795 55 T HA 0.182 4.532 4.350 -0.000 0.000 0.314 55 T C 1.344 176.081 174.700 0.062 0.000 1.069 55 T CA -0.067 62.050 62.100 0.029 0.000 1.071 55 T CB 0.208 69.082 68.868 0.010 0.000 0.988 55 T HN 0.462 nan 8.240 nan 0.000 0.543 56 M N 0.685 120.321 119.600 0.060 0.000 2.149 56 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 56 M C 2.081 178.460 176.300 0.132 0.000 1.064 56 M CA 1.667 57.017 55.300 0.084 0.000 1.102 56 M CB -1.534 31.107 32.600 0.069 0.000 1.369 56 M HN 0.754 nan 8.290 nan 0.000 0.408 57 E N -0.395 119.892 120.200 0.146 0.000 2.152 57 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 57 E C 2.025 178.812 176.600 0.310 0.000 0.983 57 E CA 1.493 58.042 56.400 0.250 0.000 0.818 57 E CB -0.363 29.459 29.700 0.204 0.000 0.758 57 E HN 0.435 nan 8.360 nan 0.000 0.467 58 T N 0.347 115.027 114.554 0.210 0.000 2.777 58 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 58 T C 1.770 176.614 174.700 0.240 0.000 1.040 58 T CA 1.095 63.330 62.100 0.224 0.000 1.141 58 T CB -0.132 68.829 68.868 0.155 0.000 0.868 58 T HN 0.071 nan 8.240 nan 0.000 0.444 59 R N 0.988 121.599 120.500 0.184 0.000 2.091 59 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 59 R C 2.917 179.362 176.300 0.242 0.000 1.136 59 R CA 1.477 57.684 56.100 0.178 0.000 0.959 59 R CB -0.507 29.861 30.300 0.113 0.000 0.856 59 R HN 0.262 nan 8.270 nan 0.000 0.437 60 S N 0.785 116.620 115.700 0.224 0.000 2.368 60 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 60 S C 1.887 176.620 174.600 0.221 0.000 1.030 60 S CA 1.047 59.374 58.200 0.212 0.000 0.999 60 S CB -0.186 63.129 63.200 0.193 0.000 0.844 60 S HN 0.249 nan 8.310 nan 0.000 0.459 61 L N 0.822 122.188 121.223 0.239 0.000 2.012 61 L HA 0.002 4.341 4.340 -0.000 0.000 0.210 61 L C 1.953 178.997 176.870 0.290 0.000 1.073 61 L CA 2.152 57.110 54.840 0.197 0.000 0.748 61 L CB -1.154 41.079 42.059 0.290 0.000 0.891 61 L HN 0.466 nan 8.230 nan 0.000 0.431 62 F N 0.321 120.379 119.950 0.180 0.000 2.095 62 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 62 F C 2.336 178.218 175.800 0.136 0.000 1.104 62 F CA 1.886 59.983 58.000 0.162 0.000 1.232 62 F CB -0.614 38.473 39.000 0.146 0.000 0.987 62 F HN 0.176 nan 8.300 nan 0.000 0.475 63 A N -0.083 122.945 122.820 0.347 0.000 1.902 63 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 63 A C 2.127 179.766 177.584 0.092 0.000 1.181 63 A CA 1.623 53.784 52.037 0.207 0.000 0.623 63 A CB -1.617 17.512 19.000 0.215 0.000 0.818 63 A HN 0.566 nan 8.150 nan 0.000 0.443 64 F N 0.349 120.302 119.950 0.006 0.000 2.069 64 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 64 F C 2.306 178.076 175.800 -0.050 0.000 1.113 64 F CA 2.259 60.236 58.000 -0.038 0.000 1.214 64 F CB -0.302 38.644 39.000 -0.091 0.000 0.978 64 F HN 0.158 nan 8.300 nan 0.000 0.474 65 M N -0.363 119.183 119.600 -0.090 0.000 2.229 65 M HA -0.209 4.270 4.480 -0.000 0.000 0.264 65 M C 2.232 178.364 176.300 -0.281 0.000 1.063 65 M CA 1.661 56.844 55.300 -0.196 0.000 1.114 65 M CB -0.542 32.046 32.600 -0.020 0.000 1.387 65 M HN 0.241 nan 8.290 nan 0.000 0.420 66 Q N 0.844 120.469 119.800 -0.291 0.000 2.096 66 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 66 Q C 1.778 177.679 176.000 -0.165 0.000 0.982 66 Q CA 1.987 57.646 55.803 -0.241 0.000 0.850 66 Q CB -0.004 28.618 28.738 -0.193 0.000 0.901 66 Q HN 0.397 nan 8.270 nan 0.000 0.422 67 E N -0.445 119.643 120.200 -0.187 0.000 2.030 67 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 67 E C 1.835 178.351 176.600 -0.139 0.000 0.974 67 E CA 1.371 57.692 56.400 -0.132 0.000 0.807 67 E CB -0.438 29.180 29.700 -0.137 0.000 0.771 67 E HN 0.377 nan 8.360 nan 0.000 0.451 68 Q N 1.436 120.982 119.800 -0.423 0.000 2.197 68 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 68 Q C 2.094 177.977 176.000 -0.196 0.000 0.984 68 Q CA 2.229 57.776 55.803 -0.428 0.000 0.869 68 Q CB -0.406 27.750 28.738 -0.970 0.000 0.906 68 Q HN 0.476 nan 8.270 nan 0.000 0.426 69 R N -0.336 120.051 120.500 -0.188 0.000 2.193 69 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 69 R C 1.489 177.735 176.300 -0.090 0.000 1.110 69 R CA 1.060 57.082 56.100 -0.131 0.000 0.988 69 R CB -0.301 29.928 30.300 -0.118 0.000 0.871 69 R HN 0.115 nan 8.270 nan 0.000 0.458 70 R N -0.105 120.337 120.500 -0.095 0.000 2.388 70 R HA 0.139 4.479 4.340 -0.000 0.000 0.247 70 R C 0.461 176.573 176.300 -0.314 0.000 0.931 70 R CA 0.077 56.086 56.100 -0.153 0.000 1.082 70 R CB 0.308 30.485 30.300 -0.205 0.000 1.135 70 R HN 0.457 nan 8.270 nan 0.000 0.525 71 H N -1.539 117.504 119.070 -0.045 0.000 3.440 71 H HA 0.198 4.754 4.556 -0.000 0.000 0.259 71 H C 0.378 175.500 175.328 -0.343 0.000 1.120 71 H CA 0.376 56.401 56.048 -0.038 0.000 1.191 71 H CB 1.195 30.913 29.762 -0.073 0.000 1.537 71 H HN 0.123 nan 8.280 nan 0.000 0.547 72 S N 0.157 115.458 115.700 -0.664 0.000 2.636 72 S HA 0.492 4.962 4.470 -0.000 0.000 0.266 72 S C -1.277 172.780 174.600 -0.905 0.000 1.147 72 S CA -0.913 56.582 58.200 -1.175 0.000 0.815 72 S CB 1.700 64.623 63.200 -0.462 0.000 1.119 72 S HN 0.071 nan 8.310 nan 0.000 0.470 73 I N 1.357 121.535 120.570 -0.653 0.000 2.418 73 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 73 I C -0.253 175.846 176.117 -0.031 0.000 1.008 73 I CA -0.673 60.523 61.300 -0.174 0.000 1.104 73 I CB 1.735 39.749 38.000 0.023 0.000 1.264 73 I HN 0.567 nan 8.210 nan 0.000 0.438 74 M N 5.331 124.976 119.600 0.074 0.000 2.238 74 M HA 0.216 4.696 4.480 -0.000 0.000 0.347 74 M C -0.485 175.911 176.300 0.160 0.000 1.173 74 M CA -0.041 55.323 55.300 0.107 0.000 1.147 74 M CB 0.740 33.428 32.600 0.147 0.000 1.547 74 M HN 0.380 nan 8.290 nan 0.000 0.455 75 F N 1.582 121.435 119.950 -0.163 0.000 2.411 75 F HA 0.614 5.141 4.527 -0.000 0.000 0.350 75 F C 0.254 175.963 175.800 -0.152 0.000 1.114 75 F CA -0.482 57.426 58.000 -0.154 0.000 1.135 75 F CB 0.730 39.369 39.000 -0.601 0.000 1.120 75 F HN 0.477 nan 8.300 nan 0.000 0.495 76 G N 4.475 112.767 108.800 -0.845 0.000 2.453 76 G HA2 0.414 4.374 3.960 -0.000 0.000 0.323 76 G HA3 0.414 4.374 3.960 -0.000 0.000 0.323 76 G C -2.105 172.248 174.900 -0.911 0.000 1.198 76 G CA -0.565 44.075 45.100 -0.766 0.000 0.959 76 G HN 0.868 nan 8.290 nan 0.000 0.482 77 H N 0.781 119.423 119.070 -0.714 0.000 2.966 77 H HA 0.323 4.879 4.556 -0.000 0.000 0.347 77 H C -0.944 174.110 175.328 -0.457 0.000 1.048 77 H CA -0.692 55.071 56.048 -0.476 0.000 1.295 77 H CB 2.340 31.931 29.762 -0.285 0.000 1.744 77 H HN 0.477 nan 8.280 nan 0.000 0.513 78 Q N 3.171 122.622 119.800 -0.582 0.000 2.332 78 Q HA 0.052 4.391 4.340 -0.000 0.000 0.263 78 Q C -0.033 175.414 176.000 -0.922 0.000 0.979 78 Q CA 0.475 55.761 55.803 -0.861 0.000 0.885 78 Q CB 0.067 28.094 28.738 -1.184 0.000 1.218 78 Q HN 0.760 nan 8.270 nan 0.000 0.405 79 H N 1.742 120.241 119.070 -0.951 0.000 2.741 79 H HA -0.222 4.334 4.556 -0.000 0.000 0.305 79 H C 0.843 175.886 175.328 -0.475 0.000 1.169 79 H CA 0.921 56.604 56.048 -0.608 0.000 1.144 79 H CB -0.763 28.816 29.762 -0.304 0.000 1.397 79 H HN 0.838 nan 8.280 nan 0.000 0.409 80 E N 1.046 120.917 120.200 -0.548 0.000 2.086 80 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 80 E C 1.966 178.669 176.600 0.172 0.000 1.012 80 E CA 2.758 59.048 56.400 -0.183 0.000 0.812 80 E CB -0.008 29.544 29.700 -0.247 0.000 0.743 80 E HN 0.607 nan 8.360 nan 0.000 0.453 81 T N -3.620 111.113 114.554 0.299 0.000 3.085 81 T HA 0.170 4.519 4.350 -0.000 0.000 0.264 81 T C 1.162 176.079 174.700 0.360 0.000 1.019 81 T CA 0.370 62.705 62.100 0.390 0.000 0.910 81 T CB 0.159 69.284 68.868 0.427 0.000 1.059 81 T HN 0.222 nan 8.240 nan 0.000 0.542 82 T N -1.556 113.235 114.554 0.394 0.000 2.971 82 T HA 0.332 4.681 4.350 -0.000 0.000 0.252 82 T C 0.404 175.239 174.700 0.226 0.000 1.022 82 T CA -0.288 62.038 62.100 0.378 0.000 0.980 82 T CB 0.143 69.392 68.868 0.636 0.000 1.044 82 T HN 0.385 nan 8.240 nan 0.000 0.501 83 Q N 0.247 120.149 119.800 0.170 0.000 2.285 83 Q HA 0.657 4.997 4.340 -0.000 0.000 0.269 83 Q C -1.046 175.015 176.000 0.102 0.000 1.030 83 Q CA -0.994 54.847 55.803 0.064 0.000 0.788 83 Q CB 2.514 31.213 28.738 -0.065 0.000 1.266 83 Q HN 0.492 nan 8.270 nan 0.000 0.438 84 G N 0.763 109.615 108.800 0.085 0.000 2.703 84 G HA2 0.415 4.374 3.960 -0.000 0.000 0.294 84 G HA3 0.415 4.374 3.960 -0.000 0.000 0.294 84 G C -0.551 174.367 174.900 0.030 0.000 1.451 84 G CA -0.669 44.486 45.100 0.091 0.000 0.869 84 G HN 0.467 nan 8.290 nan 0.000 0.516 85 L N 0.496 121.710 121.223 -0.016 0.000 2.418 85 L HA 0.169 4.509 4.340 -0.000 0.000 0.218 85 L C 2.567 179.404 176.870 -0.055 0.000 1.125 85 L CA 2.016 56.808 54.840 -0.079 0.000 0.835 85 L CB 0.219 42.155 42.059 -0.206 0.000 0.953 85 L HN 0.757 nan 8.230 nan 0.000 0.454 86 T N -3.470 111.072 114.554 -0.019 0.000 3.091 86 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 86 T C 0.464 175.179 174.700 0.025 0.000 0.996 86 T CA -0.389 61.707 62.100 -0.006 0.000 0.897 86 T CB -0.428 68.434 68.868 -0.011 0.000 1.109 86 T HN 0.118 nan 8.240 nan 0.000 0.534 87 I N 0.169 120.764 120.570 0.042 0.000 2.428 87 I HA 0.634 4.804 4.170 -0.000 0.000 0.296 87 I C 1.101 177.245 176.117 0.045 0.000 0.985 87 I CA -0.833 60.504 61.300 0.061 0.000 1.260 87 I CB 1.886 39.944 38.000 0.098 0.000 1.389 87 I HN 0.059 nan 8.210 nan 0.000 0.484 88 T N 1.705 116.285 114.554 0.044 0.000 3.022 88 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 88 T C 0.716 175.438 174.700 0.038 0.000 1.060 88 T CA -0.194 61.926 62.100 0.033 0.000 1.013 88 T CB 0.026 68.909 68.868 0.026 0.000 0.982 88 T HN 0.732 nan 8.240 nan 0.000 0.508 89 R N 1.077 121.608 120.500 0.052 0.000 2.621 89 R HA 0.495 4.835 4.340 -0.000 0.000 0.284 89 R C 0.011 176.358 176.300 0.078 0.000 0.998 89 R CA -0.271 55.862 56.100 0.055 0.000 0.895 89 R CB 1.694 32.023 30.300 0.049 0.000 1.195 89 R HN 0.233 nan 8.270 nan 0.000 0.450 90 T N -3.036 111.563 114.554 0.076 0.000 3.214 90 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 90 T C 0.548 175.308 174.700 0.100 0.000 1.012 90 T CA -0.340 61.822 62.100 0.103 0.000 0.901 90 T CB -0.145 68.780 68.868 0.094 0.000 1.070 90 T HN 0.604 nan 8.240 nan 0.000 0.561 91 D N 1.019 121.465 120.400 0.077 0.000 2.349 91 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 91 D C 1.611 177.943 176.300 0.053 0.000 1.029 91 D CA 0.440 54.470 54.000 0.051 0.000 0.879 91 D CB -0.660 40.159 40.800 0.031 0.000 0.906 91 D HN 0.579 nan 8.370 nan 0.000 0.528 92 G N -0.047 108.816 108.800 0.106 0.000 2.144 92 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 92 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 92 G C 0.927 175.872 174.900 0.076 0.000 0.988 92 G CA 0.626 45.797 45.100 0.117 0.000 0.659 92 G HN 0.589 nan 8.290 nan 0.000 0.522 93 T N -2.904 111.712 114.554 0.103 0.000 3.023 93 T HA 0.512 4.862 4.350 -0.000 0.000 0.253 93 T C 0.665 175.512 174.700 0.245 0.000 1.038 93 T CA 0.812 62.976 62.100 0.106 0.000 0.962 93 T CB 0.581 69.483 68.868 0.058 0.000 1.018 93 T HN 0.511 nan 8.240 nan 0.000 0.521 94 Q N 1.058 121.028 119.800 0.283 0.000 2.451 94 Q HA 0.683 5.023 4.340 -0.000 0.000 0.281 94 Q C -1.242 174.991 176.000 0.388 0.000 1.099 94 Q CA -0.954 55.008 55.803 0.264 0.000 0.806 94 Q CB 2.517 31.337 28.738 0.136 0.000 1.419 94 Q HN 0.424 nan 8.270 nan 0.000 0.427 95 S N -0.737 115.152 115.700 0.315 0.000 2.550 95 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 95 S C -0.462 174.278 174.600 0.233 0.000 1.145 95 S CA -0.703 57.695 58.200 0.330 0.000 0.852 95 S CB 1.403 64.897 63.200 0.490 0.000 1.119 95 S HN 0.532 nan 8.310 nan 0.000 0.465 96 D N 1.897 122.425 120.400 0.213 0.000 2.178 96 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 96 D C 1.752 178.107 176.300 0.092 0.000 0.980 96 D CA 1.926 55.999 54.000 0.122 0.000 0.842 96 D CB -0.534 40.325 40.800 0.098 0.000 0.948 96 D HN 0.717 nan 8.370 nan 0.000 0.472 97 T N 0.248 114.904 114.554 0.171 0.000 2.708 97 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 97 T C 1.759 176.534 174.700 0.125 0.000 1.037 97 T CA 0.734 62.966 62.100 0.221 0.000 1.146 97 T CB -0.537 68.606 68.868 0.458 0.000 0.865 97 T HN 0.131 nan 8.240 nan 0.000 0.435 98 F N 2.739 122.639 119.950 -0.083 0.000 2.134 98 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 98 F C 2.025 177.709 175.800 -0.194 0.000 1.097 98 F CA 1.103 58.929 58.000 -0.290 0.000 1.264 98 F CB -0.321 38.298 39.000 -0.634 0.000 1.001 98 F HN 0.050 nan 8.300 nan 0.000 0.479 99 N N 0.349 119.104 118.700 0.092 0.000 2.381 99 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 99 N C 1.783 177.247 175.510 -0.076 0.000 1.025 99 N CA 1.116 54.184 53.050 0.029 0.000 0.888 99 N CB -0.506 38.019 38.487 0.064 0.000 0.965 99 N HN 0.422 nan 8.380 nan 0.000 0.438 100 A N -0.005 122.766 122.820 -0.082 0.000 1.903 100 A HA 0.059 4.378 4.320 -0.000 0.000 0.213 100 A C 1.916 179.388 177.584 -0.186 0.000 1.185 100 A CA 1.474 53.466 52.037 -0.075 0.000 0.628 100 A CB 0.018 19.029 19.000 0.017 0.000 0.830 100 A HN 0.180 nan 8.150 nan 0.000 0.446 101 V N -5.827 113.872 119.914 -0.359 0.000 3.451 101 V HA 0.581 4.700 4.120 -0.000 0.000 0.288 101 V C 1.168 176.702 176.094 -0.932 0.000 1.502 101 V CA 0.751 62.620 62.300 -0.718 0.000 1.026 101 V CB -0.331 30.820 31.823 -1.119 0.000 0.840 101 V HN 1.541 nan 8.190 nan 0.000 0.437 102 G N 0.249 108.506 108.800 -0.905 0.000 2.141 102 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 102 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 102 G C -0.260 173.925 174.900 -1.191 0.000 0.982 102 G CA 0.445 44.841 45.100 -1.173 0.000 0.662 102 G HN 0.808 nan 8.290 nan 0.000 0.527 103 D N -1.206 118.703 120.400 -0.818 0.000 2.602 103 D HA 0.637 5.277 4.640 -0.000 0.000 0.236 103 D C -0.070 176.323 176.300 0.156 0.000 1.209 103 D CA -0.718 53.194 54.000 -0.147 0.000 0.831 103 D CB 0.931 41.811 40.800 0.134 0.000 1.478 103 D HN -0.093 nan 8.370 nan 0.000 0.438 104 F N 1.036 121.320 119.950 0.556 0.000 2.406 104 F HA 0.536 5.062 4.527 -0.000 0.000 0.327 104 F C 1.413 177.483 175.800 0.450 0.000 1.153 104 F CA -0.433 57.849 58.000 0.470 0.000 1.218 104 F CB 0.469 39.718 39.000 0.414 0.000 1.215 104 F HN 0.309 nan 8.300 nan 0.000 0.570 105 A N 1.077 124.166 122.820 0.448 0.000 2.507 105 A HA 0.384 4.704 4.320 -0.000 0.000 0.235 105 A C 1.098 178.651 177.584 -0.052 0.000 1.070 105 A CA 0.225 52.344 52.037 0.136 0.000 0.768 105 A CB -0.317 18.583 19.000 -0.167 0.000 1.011 105 A HN 1.007 nan 8.150 nan 0.000 0.502 106 A N 1.667 124.458 122.820 -0.048 0.000 1.930 106 A HA 0.347 4.666 4.320 -0.000 0.000 0.215 106 A C 0.769 178.353 177.584 -0.000 0.000 1.176 106 A CA 1.282 53.352 52.037 0.055 0.000 0.632 106 A CB -0.200 18.843 19.000 0.071 0.000 0.819 106 A HN 0.852 nan 8.150 nan 0.000 0.445 107 V N 0.142 119.915 119.914 -0.235 0.000 2.417 107 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 107 V C -1.395 174.464 176.094 -0.392 0.000 1.024 107 V CA -0.586 61.538 62.300 -0.295 0.000 0.861 107 V CB 0.945 32.360 31.823 -0.680 0.000 0.985 107 V HN 0.364 nan 8.190 nan 0.000 0.436 108 Y N 2.498 122.613 120.300 -0.308 0.000 2.334 108 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 108 Y C 0.797 176.347 175.900 -0.584 0.000 0.960 108 Y CA -0.600 57.206 58.100 -0.490 0.000 1.164 108 Y CB 1.893 40.110 38.460 -0.404 0.000 1.155 108 Y HN 0.703 nan 8.280 nan 0.000 0.478 109 G N 3.333 111.750 108.800 -0.639 0.000 2.356 109 G HA2 0.471 4.431 3.960 -0.000 0.000 0.322 109 G HA3 0.471 4.431 3.960 -0.000 0.000 0.322 109 G C -1.056 173.365 174.900 -0.799 0.000 1.125 109 G CA -0.281 44.505 45.100 -0.524 0.000 0.885 109 G HN 0.553 nan 8.290 nan 0.000 0.467 110 W N -0.489 120.659 121.300 -0.253 0.000 3.307 110 W HA 0.561 5.221 4.660 -0.000 0.000 0.376 110 W C -0.870 175.506 176.519 -0.238 0.000 1.113 110 W CA -0.457 56.673 57.345 -0.357 0.000 1.087 110 W CB 1.928 31.228 29.460 -0.266 0.000 1.511 110 W HN 0.426 nan 8.180 nan 0.000 0.604 111 D N -1.039 119.404 120.400 0.072 0.000 2.599 111 D HA 0.099 4.738 4.640 -0.000 0.000 0.252 111 D C 0.815 177.081 176.300 -0.058 0.000 1.232 111 D CA -0.029 53.990 54.000 0.031 0.000 0.819 111 D CB 2.309 43.209 40.800 0.167 0.000 1.401 111 D HN 0.275 nan 8.370 nan 0.000 0.429 112 T N -0.431 114.069 114.554 -0.091 0.000 3.051 112 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 112 T C 2.068 176.760 174.700 -0.014 0.000 1.127 112 T CA 0.575 62.609 62.100 -0.110 0.000 1.107 112 T CB -0.220 68.561 68.868 -0.146 0.000 0.898 112 T HN 0.368 nan 8.240 nan 0.000 0.517 113 L N 0.841 122.106 121.223 0.072 0.000 2.450 113 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 113 L C 2.241 179.160 176.870 0.081 0.000 1.149 113 L CA 0.722 55.639 54.840 0.128 0.000 0.816 113 L CB -0.345 41.846 42.059 0.220 0.000 0.932 113 L HN 0.291 nan 8.230 nan 0.000 0.449 114 S N -1.212 114.491 115.700 0.004 0.000 2.554 114 S HA 0.311 4.780 4.470 -0.000 0.000 0.226 114 S C 1.433 175.944 174.600 -0.149 0.000 0.980 114 S CA -0.092 58.082 58.200 -0.043 0.000 0.939 114 S CB 0.509 63.667 63.200 -0.070 0.000 0.832 114 S HN 0.281 nan 8.310 nan 0.000 0.486 115 I N -0.556 119.900 120.570 -0.190 0.000 3.878 115 I HA 0.186 4.356 4.170 -0.000 0.000 0.273 115 I C -0.212 175.868 176.117 -0.062 0.000 1.165 115 I CA 0.295 61.422 61.300 -0.288 0.000 1.360 115 I CB 0.461 38.084 38.000 -0.629 0.000 1.539 115 I HN -0.049 nan 8.210 nan 0.000 0.447 116 V N 2.849 122.766 119.914 0.004 0.000 2.465 116 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 116 V C 0.563 176.700 176.094 0.072 0.000 1.045 116 V CA -1.042 61.304 62.300 0.078 0.000 0.938 116 V CB 1.091 32.984 31.823 0.117 0.000 0.986 116 V HN 0.297 nan 8.190 nan 0.000 0.467 117 A N 7.549 130.425 122.820 0.092 0.000 2.565 117 A HA 0.265 4.585 4.320 -0.000 0.000 0.237 117 A C -0.854 176.785 177.584 0.091 0.000 1.053 117 A CA -0.372 51.720 52.037 0.091 0.000 0.755 117 A CB -0.169 18.892 19.000 0.100 0.000 0.980 117 A HN 0.801 nan 8.150 nan 0.000 0.506 118 P HA 0.125 nan 4.420 nan 0.000 0.257 118 P C -0.489 176.859 177.300 0.079 0.000 1.325 118 P CA -0.202 62.950 63.100 0.085 0.000 0.850 118 P CB -0.158 31.596 31.700 0.089 0.000 1.324 119 K N -0.064 120.383 120.400 0.078 0.000 3.257 119 K HA -0.190 4.129 4.320 -0.000 0.000 0.270 119 K C 1.084 177.734 176.600 0.082 0.000 0.984 119 K CA 0.141 56.470 56.287 0.070 0.000 0.739 119 K CB -1.783 30.748 32.500 0.053 0.000 1.351 119 K HN 0.228 nan 8.250 nan 0.000 0.463 120 A N 0.383 123.265 122.820 0.104 0.000 2.032 120 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 120 A C 2.138 179.782 177.584 0.100 0.000 1.165 120 A CA 1.980 54.081 52.037 0.107 0.000 0.645 120 A CB -0.197 18.886 19.000 0.139 0.000 0.807 120 A HN 0.676 nan 8.150 nan 0.000 0.453 121 A N -1.514 121.380 122.820 0.122 0.000 2.275 121 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 121 A C 1.304 178.968 177.584 0.133 0.000 1.201 121 A CA 1.013 53.137 52.037 0.145 0.000 0.843 121 A CB -1.009 18.141 19.000 0.251 0.000 0.873 121 A HN 2.115 nan 8.150 nan 0.000 0.492 122 G N -0.144 108.709 108.800 0.088 0.000 2.733 122 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 122 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 122 G C -0.944 173.978 174.900 0.037 0.000 1.373 122 G CA -0.344 44.793 45.100 0.062 0.000 0.838 122 G HN 0.291 nan 8.290 nan 0.000 0.588 123 D N -0.224 120.190 120.400 0.023 0.000 2.419 123 D HA 0.270 4.910 4.640 -0.000 0.000 0.236 123 D C 1.727 177.993 176.300 -0.057 0.000 1.165 123 D CA 1.177 55.182 54.000 0.009 0.000 0.882 123 D CB 0.817 41.632 40.800 0.025 0.000 1.201 123 D HN 0.880 nan 8.370 nan 0.000 0.443 124 I N -2.049 118.462 120.570 -0.099 0.000 4.310 124 I HA 0.049 4.219 4.170 -0.000 0.000 0.328 124 I C 1.289 177.243 176.117 -0.271 0.000 1.406 124 I CA -0.350 60.745 61.300 -0.342 0.000 1.174 124 I CB 0.352 37.887 38.000 -0.774 0.000 1.279 124 I HN 0.038 nan 8.210 nan 0.000 0.471 125 V N 2.252 122.128 119.914 -0.063 0.000 2.287 125 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 125 V C 3.115 179.096 176.094 -0.188 0.000 1.053 125 V CA 2.690 64.915 62.300 -0.125 0.000 1.027 125 V CB -0.917 30.836 31.823 -0.115 0.000 0.646 125 V HN 0.646 nan 8.190 nan 0.000 0.447 126 A N -0.668 122.064 122.820 -0.147 0.000 1.902 126 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 126 A C 2.129 179.624 177.584 -0.149 0.000 1.181 126 A CA 2.135 54.096 52.037 -0.126 0.000 0.623 126 A CB -0.495 18.456 19.000 -0.082 0.000 0.818 126 A HN 0.601 nan 8.150 nan 0.000 0.443 127 Q N -0.595 119.084 119.800 -0.203 0.000 2.123 127 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 127 Q C 2.037 177.882 176.000 -0.258 0.000 0.966 127 Q CA 1.361 57.051 55.803 -0.187 0.000 0.845 127 Q CB -0.487 28.155 28.738 -0.161 0.000 0.907 127 Q HN 0.422 nan 8.270 nan 0.000 0.439 128 V N 1.118 120.761 119.914 -0.452 0.000 2.287 128 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 128 V C 1.964 177.961 176.094 -0.163 0.000 1.053 128 V CA 1.933 64.066 62.300 -0.279 0.000 1.027 128 V CB -0.431 31.245 31.823 -0.245 0.000 0.646 128 V HN 0.339 nan 8.190 nan 0.000 0.447 129 K N -0.148 120.147 120.400 -0.175 0.000 2.057 129 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 129 K C 2.244 178.797 176.600 -0.080 0.000 1.049 129 K CA 1.431 57.649 56.287 -0.115 0.000 0.931 129 K CB -0.217 32.207 32.500 -0.127 0.000 0.714 129 K HN 0.437 nan 8.250 nan 0.000 0.440 130 K N 0.404 120.737 120.400 -0.113 0.000 2.057 130 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 130 K C 2.256 178.736 176.600 -0.200 0.000 1.050 130 K CA 1.168 57.379 56.287 -0.127 0.000 0.935 130 K CB -0.130 32.302 32.500 -0.113 0.000 0.715 130 K HN 0.114 nan 8.250 nan 0.000 0.439 131 A N 0.849 123.499 122.820 -0.284 0.000 1.877 131 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 131 A C 2.077 179.487 177.584 -0.289 0.000 1.186 131 A CA 1.342 53.030 52.037 -0.582 0.000 0.620 131 A CB -0.784 17.578 19.000 -1.064 0.000 0.822 131 A HN 0.390 nan 8.150 nan 0.000 0.443 132 Y N 0.643 120.782 120.300 -0.269 0.000 2.224 132 Y HA -0.065 4.484 4.550 -0.000 0.000 0.289 132 Y C 2.625 178.433 175.900 -0.153 0.000 1.146 132 Y CA 0.983 58.964 58.100 -0.199 0.000 1.182 132 Y CB -0.533 37.779 38.460 -0.246 0.000 0.983 132 Y HN 0.303 nan 8.280 nan 0.000 0.524 133 A N 0.969 123.710 122.820 -0.131 0.000 2.019 133 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 133 A C 2.104 179.598 177.584 -0.150 0.000 1.164 133 A CA 1.660 53.599 52.037 -0.164 0.000 0.644 133 A CB -0.708 18.238 19.000 -0.090 0.000 0.805 133 A HN 0.632 nan 8.150 nan 0.000 0.449 134 R N -1.378 119.046 120.500 -0.128 0.000 2.388 134 R HA 0.369 4.709 4.340 -0.000 0.000 0.247 134 R C 0.951 177.237 176.300 -0.022 0.000 0.931 134 R CA 0.671 56.736 56.100 -0.058 0.000 1.082 134 R CB -0.562 29.717 30.300 -0.035 0.000 1.135 134 R HN 0.697 nan 8.270 nan 0.000 0.525 135 G N 0.044 108.793 108.800 -0.084 0.000 2.136 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 135 G C 0.335 175.287 174.900 0.086 0.000 0.989 135 G CA -0.202 44.885 45.100 -0.022 0.000 0.682 135 G HN 0.683 nan 8.290 nan 0.000 0.522 136 G N -0.862 108.005 108.800 0.112 0.000 2.634 136 G HA2 0.582 4.542 3.960 -0.000 0.000 0.255 136 G HA3 0.582 4.542 3.960 -0.000 0.000 0.255 136 G C 0.070 175.146 174.900 0.294 0.000 1.205 136 G CA -0.544 44.701 45.100 0.243 0.000 0.884 136 G HN 0.645 nan 8.290 nan 0.000 0.549 137 I N 0.460 121.210 120.570 0.299 0.000 2.441 137 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 137 I C -0.496 175.759 176.117 0.230 0.000 0.994 137 I CA -0.740 60.718 61.300 0.263 0.000 1.144 137 I CB 1.940 40.011 38.000 0.119 0.000 1.314 137 I HN 0.078 nan 8.210 nan 0.000 0.445 138 I N 4.195 124.899 120.570 0.224 0.000 2.404 138 I HA 0.385 4.554 4.170 -0.000 0.000 0.293 138 I C 0.082 176.286 176.117 0.145 0.000 0.992 138 I CA -0.311 61.119 61.300 0.218 0.000 1.149 138 I CB 1.384 39.536 38.000 0.254 0.000 1.315 138 I HN 0.477 nan 8.210 nan 0.000 0.446 139 T N 5.604 120.212 114.554 0.089 0.000 2.893 139 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 139 T C -1.147 173.592 174.700 0.065 0.000 1.027 139 T CA -0.353 61.778 62.100 0.052 0.000 0.988 139 T CB 1.552 70.418 68.868 -0.004 0.000 1.043 139 T HN 0.278 nan 8.240 nan 0.000 0.461 140 V N 4.776 124.715 119.914 0.041 0.000 2.483 140 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 140 V C 0.215 176.227 176.094 -0.136 0.000 1.027 140 V CA -0.828 61.486 62.300 0.023 0.000 0.855 140 V CB 1.936 33.806 31.823 0.077 0.000 0.995 140 V HN 1.096 nan 8.190 nan 0.000 0.424 141 S N 2.676 118.269 115.700 -0.178 0.000 2.713 141 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 141 S C 0.213 174.526 174.600 -0.479 0.000 1.161 141 S CA -0.385 57.577 58.200 -0.398 0.000 0.999 141 S CB 1.653 64.647 63.200 -0.343 0.000 1.039 141 S HN 0.989 nan 8.310 nan 0.000 0.548 142 S N -0.280 114.957 115.700 -0.772 0.000 2.217 142 S HA 0.293 4.763 4.470 -0.000 0.000 0.168 142 S C -0.918 173.188 174.600 -0.822 0.000 1.526 142 S CA -0.702 56.882 58.200 -1.027 0.000 1.150 142 S CB -0.857 61.388 63.200 -1.591 0.000 1.158 142 S HN 0.724 nan 8.310 nan 0.000 0.473 143 H N 2.161 121.040 119.070 -0.319 0.000 2.966 143 H HA 0.311 4.867 4.556 -0.000 0.000 0.217 143 H C -0.492 174.853 175.328 0.029 0.000 1.906 143 H CA -0.355 55.636 56.048 -0.095 0.000 1.351 143 H CB -0.663 29.132 29.762 0.055 0.000 1.722 143 H HN 0.474 nan 8.280 nan 0.000 0.562 144 F N 1.032 121.090 119.950 0.180 0.000 2.518 144 F HA -0.018 4.509 4.527 -0.000 0.000 0.359 144 F C 1.158 177.199 175.800 0.402 0.000 1.118 144 F CA -0.472 57.653 58.000 0.208 0.000 1.287 144 F CB 0.273 39.537 39.000 0.441 0.000 1.132 144 F HN 0.350 nan 8.300 nan 0.000 0.587 145 D N 0.951 121.523 120.400 0.288 0.000 2.354 145 D HA -0.096 4.543 4.640 -0.000 0.000 0.238 145 D C 0.256 176.771 176.300 0.359 0.000 1.250 145 D CA 0.081 54.250 54.000 0.283 0.000 0.911 145 D CB 0.339 41.195 40.800 0.094 0.000 1.163 145 D HN 0.317 nan 8.370 nan 0.000 0.456 146 N N 1.013 119.736 118.700 0.038 0.000 2.401 146 N HA 0.078 4.818 4.740 -0.000 0.000 0.255 146 N C -2.039 173.204 175.510 -0.445 0.000 1.110 146 N CA -1.578 51.105 53.050 -0.612 0.000 0.949 146 N CB 1.339 39.599 38.487 -0.380 0.000 1.110 146 N HN -0.041 nan 8.380 nan 0.000 0.490 147 P HA -0.076 nan 4.420 nan 0.000 0.222 147 P C 0.943 177.949 177.300 -0.489 0.000 1.147 147 P CA 1.108 63.968 63.100 -0.399 0.000 0.790 147 P CB 0.390 31.811 31.700 -0.465 0.000 0.780 148 K N -0.262 119.714 120.400 -0.707 0.000 2.243 148 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 148 K C 1.137 177.278 176.600 -0.765 0.000 1.051 148 K CA 1.522 57.120 56.287 -1.149 0.000 0.970 148 K CB 0.021 32.046 32.500 -0.792 0.000 0.755 148 K HN 0.158 nan 8.250 nan 0.000 0.465 149 T N -1.906 112.398 114.554 -0.416 0.000 3.111 149 T HA 0.022 4.372 4.350 -0.000 0.000 0.284 149 T C 0.832 175.466 174.700 -0.110 0.000 0.983 149 T CA -0.020 61.944 62.100 -0.226 0.000 0.900 149 T CB 0.182 68.950 68.868 -0.167 0.000 1.132 149 T HN 0.216 nan 8.240 nan 0.000 0.531 150 D N 2.511 122.862 120.400 -0.081 0.000 2.310 150 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 150 D C 1.790 178.116 176.300 0.042 0.000 0.965 150 D CA 1.500 55.514 54.000 0.024 0.000 0.879 150 D CB -0.805 40.066 40.800 0.118 0.000 0.921 150 D HN 0.554 nan 8.370 nan 0.000 0.510 151 T N -3.186 111.381 114.554 0.022 0.000 3.118 151 T HA -0.036 4.313 4.350 -0.000 0.000 0.260 151 T C 1.376 176.094 174.700 0.030 0.000 1.139 151 T CA 0.362 62.484 62.100 0.038 0.000 1.085 151 T CB -0.015 68.878 68.868 0.042 0.000 0.934 151 T HN 0.002 nan 8.240 nan 0.000 0.518 152 Q N 0.682 120.491 119.800 0.015 0.000 2.247 152 Q HA 0.266 4.606 4.340 -0.000 0.000 0.204 152 Q C 0.109 176.125 176.000 0.026 0.000 0.872 152 Q CA 0.028 55.839 55.803 0.013 0.000 0.951 152 Q CB 0.307 29.040 28.738 -0.008 0.000 1.099 152 Q HN 0.611 nan 8.270 nan 0.000 0.501 153 K N 0.133 120.558 120.400 0.042 0.000 2.527 153 K HA 0.120 4.440 4.320 -0.000 0.000 0.278 153 K C 0.834 177.473 176.600 0.065 0.000 0.981 153 K CA 0.931 57.255 56.287 0.062 0.000 1.009 153 K CB 0.443 32.994 32.500 0.085 0.000 0.895 153 K HN 0.275 nan 8.250 nan 0.000 0.493 154 G N 1.201 110.047 108.800 0.078 0.000 4.316 154 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.196 154 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.196 154 G C -0.770 174.189 174.900 0.097 0.000 1.059 154 G CA -0.564 44.583 45.100 0.078 0.000 0.917 154 G HN 0.388 nan 8.290 nan 0.000 0.309 155 V N 1.989 121.956 119.914 0.089 0.000 2.348 155 V HA 0.461 4.581 4.120 -0.000 0.000 0.270 155 V C -0.077 176.105 176.094 0.145 0.000 1.037 155 V CA -0.737 61.629 62.300 0.110 0.000 0.872 155 V CB 0.937 32.804 31.823 0.074 0.000 1.002 155 V HN 0.386 nan 8.190 nan 0.000 0.464 156 W N 9.037 130.354 121.300 0.029 0.000 2.257 156 W HA 0.250 4.909 4.660 -0.000 0.000 0.337 156 W C -1.214 175.331 176.519 0.042 0.000 1.321 156 W CA -0.934 56.432 57.345 0.035 0.000 1.267 156 W CB 0.849 30.306 29.460 -0.006 0.000 1.187 156 W HN 0.445 nan 8.180 nan 0.000 0.565 157 P HA 0.075 nan 4.420 nan 0.000 0.266 157 P C -0.598 176.449 177.300 -0.421 0.000 1.561 157 P CA -0.055 62.320 63.100 -1.207 0.000 1.089 157 P CB 0.013 30.781 31.700 -1.553 0.000 1.534 158 V N 1.255 121.062 119.914 -0.180 0.000 2.644 158 V HA 0.184 4.304 4.120 -0.000 0.000 0.305 158 V C 1.839 177.917 176.094 -0.027 0.000 1.053 158 V CA 1.915 64.172 62.300 -0.071 0.000 1.186 158 V CB -0.427 31.382 31.823 -0.024 0.000 0.895 158 V HN 0.615 nan 8.190 nan 0.000 0.490 159 G N 3.447 112.239 108.800 -0.014 0.000 2.179 159 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 159 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 159 G C 0.351 175.307 174.900 0.093 0.000 0.977 159 G CA 0.572 45.683 45.100 0.018 0.000 0.641 159 G HN 1.207 nan 8.290 nan 0.000 0.533 160 T N -2.797 111.839 114.554 0.137 0.000 2.893 160 T HA 0.693 5.042 4.350 -0.000 0.000 0.279 160 T C 1.591 176.510 174.700 0.365 0.000 0.991 160 T CA 0.822 63.101 62.100 0.298 0.000 0.950 160 T CB 1.331 70.459 68.868 0.434 0.000 1.223 160 T HN 0.332 nan 8.240 nan 0.000 0.585 161 S N -0.412 115.486 115.700 0.330 0.000 2.402 161 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 161 S C 1.355 175.952 174.600 -0.006 0.000 1.030 161 S CA 1.097 59.314 58.200 0.027 0.000 1.003 161 S CB -0.437 62.359 63.200 -0.672 0.000 0.813 161 S HN 0.718 nan 8.310 nan 0.000 0.477 162 W N 1.644 123.090 121.300 0.244 0.000 3.256 162 W HA 0.237 4.897 4.660 -0.000 0.000 0.269 162 W C 0.388 176.862 176.519 -0.074 0.000 1.310 162 W CA -0.531 56.861 57.345 0.078 0.000 1.673 162 W CB -0.320 29.087 29.460 -0.088 0.000 1.115 162 W HN 0.211 nan 8.180 nan 0.000 0.686 163 D N 1.365 121.849 120.400 0.139 0.000 2.344 163 D HA 0.012 4.652 4.640 -0.000 0.000 0.253 163 D C 0.968 177.327 176.300 0.099 0.000 1.255 163 D CA 0.493 54.526 54.000 0.055 0.000 0.894 163 D CB 0.899 41.714 40.800 0.024 0.000 1.067 163 D HN 0.141 nan 8.370 nan 0.000 0.492 164 Q N 1.694 121.525 119.800 0.052 0.000 2.482 164 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 164 Q C 0.278 176.306 176.000 0.047 0.000 0.961 164 Q CA 0.336 56.163 55.803 0.041 0.000 0.945 164 Q CB 0.153 28.898 28.738 0.012 0.000 1.012 164 Q HN 0.447 nan 8.270 nan 0.000 0.515 165 T N 3.940 118.515 114.554 0.034 0.000 2.778 165 T HA 0.023 4.373 4.350 -0.000 0.000 0.282 165 T C -2.374 172.350 174.700 0.040 0.000 0.983 165 T CA -0.761 61.343 62.100 0.007 0.000 1.193 165 T CB 0.193 69.033 68.868 -0.046 0.000 0.938 165 T HN 0.038 nan 8.240 nan 0.000 0.523 166 P HA 0.241 nan 4.420 nan 0.000 0.263 166 P C -0.291 177.044 177.300 0.058 0.000 1.195 166 P CA 0.002 63.151 63.100 0.083 0.000 0.762 166 P CB 0.516 32.246 31.700 0.052 0.000 0.799 167 A N 2.985 125.895 122.820 0.150 0.000 2.661 167 A HA 0.175 4.495 4.320 -0.000 0.000 0.278 167 A C 1.318 178.971 177.584 0.115 0.000 1.090 167 A CA 0.028 52.062 52.037 -0.006 0.000 0.969 167 A CB -0.327 18.445 19.000 -0.379 0.000 1.240 167 A HN 0.303 nan 8.150 nan 0.000 0.578 168 V N -0.492 119.563 119.914 0.236 0.000 2.255 168 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 168 V C 2.469 178.598 176.094 0.058 0.000 1.038 168 V CA 2.237 64.654 62.300 0.195 0.000 1.008 168 V CB -0.782 31.149 31.823 0.180 0.000 0.645 168 V HN 0.311 nan 8.190 nan 0.000 0.449 169 V N 1.254 121.193 119.914 0.042 0.000 2.324 169 V HA -0.312 3.807 4.120 -0.000 0.000 0.250 169 V C 2.041 178.128 176.094 -0.012 0.000 1.060 169 V CA 2.558 64.860 62.300 0.004 0.000 1.042 169 V CB -0.938 30.892 31.823 0.011 0.000 0.650 169 V HN 0.668 nan 8.190 nan 0.000 0.450 170 D N -0.730 119.678 120.400 0.013 0.000 2.348 170 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 170 D C 1.999 178.310 176.300 0.019 0.000 0.970 170 D CA 0.938 54.967 54.000 0.047 0.000 0.889 170 D CB -0.038 40.838 40.800 0.127 0.000 0.912 170 D HN 0.360 nan 8.370 nan 0.000 0.524 171 S N -0.388 115.286 115.700 -0.043 0.000 2.511 171 S HA 0.202 4.672 4.470 -0.000 0.000 0.214 171 S C 0.788 175.262 174.600 -0.209 0.000 0.997 171 S CA -0.325 57.814 58.200 -0.102 0.000 0.908 171 S CB 0.547 63.690 63.200 -0.095 0.000 0.803 171 S HN 0.138 nan 8.310 nan 0.000 0.504 172 L N 2.292 123.379 121.223 -0.228 0.000 2.466 172 L HA 0.280 4.620 4.340 -0.000 0.000 0.257 172 L C -2.424 174.221 176.870 -0.376 0.000 1.189 172 L CA -2.283 52.318 54.840 -0.399 0.000 0.813 172 L CB -0.174 41.723 42.059 -0.270 0.000 1.118 172 L HN -0.108 nan 8.230 nan 0.000 0.471 173 P HA 0.025 nan 4.420 nan 0.000 0.264 173 P C 0.598 177.802 177.300 -0.160 0.000 1.183 173 P CA 1.008 63.951 63.100 -0.262 0.000 0.763 173 P CB 0.677 32.263 31.700 -0.190 0.000 0.807 174 G N 1.841 110.569 108.800 -0.120 0.000 2.284 174 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.230 174 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.230 174 G C 0.623 175.463 174.900 -0.101 0.000 1.021 174 G CA -0.179 44.865 45.100 -0.094 0.000 0.619 174 G HN 0.884 nan 8.290 nan 0.000 0.510 175 G N 0.063 108.793 108.800 -0.117 0.000 2.467 175 G HA2 0.629 4.589 3.960 -0.000 0.000 0.257 175 G HA3 0.629 4.589 3.960 -0.000 0.000 0.257 175 G C 1.213 176.024 174.900 -0.150 0.000 1.227 175 G CA 0.823 45.861 45.100 -0.102 0.000 0.835 175 G HN 1.339 nan 8.290 nan 0.000 0.556 176 A N 1.229 123.927 122.820 -0.203 0.000 2.070 176 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 176 A C 1.399 178.600 177.584 -0.638 0.000 1.159 176 A CA 1.081 52.852 52.037 -0.444 0.000 0.656 176 A CB -0.276 18.364 19.000 -0.600 0.000 0.800 176 A HN 0.701 nan 8.150 nan 0.000 0.453 177 Y N -0.749 119.469 120.300 -0.138 0.000 2.507 177 Y HA 0.133 4.683 4.550 -0.000 0.000 0.254 177 Y C 1.824 177.595 175.900 -0.214 0.000 1.171 177 Y CA -0.296 57.699 58.100 -0.175 0.000 1.238 177 Y CB -0.354 37.989 38.460 -0.195 0.000 1.148 177 Y HN 0.420 nan 8.280 nan 0.000 0.525 178 N N 1.657 120.283 118.700 -0.123 0.000 2.094 178 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 178 N C -1.125 174.290 175.510 -0.158 0.000 1.023 178 N CA 1.537 54.488 53.050 -0.164 0.000 0.857 178 N CB -0.530 37.847 38.487 -0.184 0.000 1.013 178 N HN 0.210 nan 8.380 nan 0.000 0.426 179 P HA -0.052 nan 4.420 nan 0.000 0.220 179 P C 1.691 178.882 177.300 -0.180 0.000 1.148 179 P CA 0.640 63.667 63.100 -0.122 0.000 0.803 179 P CB 0.090 31.732 31.700 -0.097 0.000 0.782 180 V N -0.398 119.387 119.914 -0.216 0.000 2.323 180 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 180 V C 2.358 177.994 176.094 -0.763 0.000 1.041 180 V CA 1.411 63.492 62.300 -0.364 0.000 1.025 180 V CB -1.299 30.376 31.823 -0.247 0.000 0.656 180 V HN 0.051 nan 8.190 nan 0.000 0.451 181 L N 1.217 122.058 121.223 -0.637 0.000 2.042 181 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 181 L C 2.187 178.753 176.870 -0.507 0.000 1.076 181 L CA 2.030 56.482 54.840 -0.648 0.000 0.749 181 L CB -1.044 40.849 42.059 -0.276 0.000 0.893 181 L HN 0.316 nan 8.230 nan 0.000 0.432 182 N N 0.228 118.694 118.700 -0.391 0.000 2.149 182 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 182 N C 1.820 177.190 175.510 -0.234 0.000 1.019 182 N CA 1.380 54.168 53.050 -0.436 0.000 0.857 182 N CB -0.920 37.403 38.487 -0.274 0.000 0.997 182 N HN 0.557 nan 8.380 nan 0.000 0.426 183 G N 0.216 108.896 108.800 -0.201 0.000 2.440 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 183 G C 1.103 176.040 174.900 0.061 0.000 1.154 183 G CA 0.612 45.677 45.100 -0.058 0.000 0.767 183 G HN 0.247 nan 8.290 nan 0.000 0.552 184 Y N 0.768 121.004 120.300 -0.105 0.000 2.145 184 Y HA 0.026 4.576 4.550 -0.000 0.000 0.286 184 Y C 2.816 178.678 175.900 -0.062 0.000 1.145 184 Y CA 0.199 58.225 58.100 -0.124 0.000 1.148 184 Y CB -1.125 37.070 38.460 -0.443 0.000 0.981 184 Y HN 0.087 nan 8.280 nan 0.000 0.507 185 L N -0.388 120.848 121.223 0.021 0.000 2.141 185 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 185 L C 2.005 178.999 176.870 0.205 0.000 1.094 185 L CA 1.263 56.159 54.840 0.094 0.000 0.763 185 L CB -0.556 41.449 42.059 -0.089 0.000 0.908 185 L HN 0.116 nan 8.230 nan 0.000 0.437 186 D N 0.032 120.551 120.400 0.199 0.000 2.123 186 D HA -0.207 4.432 4.640 -0.000 0.000 0.196 186 D C 2.306 178.699 176.300 0.155 0.000 0.992 186 D CA 1.269 55.391 54.000 0.204 0.000 0.833 186 D CB -0.104 40.794 40.800 0.164 0.000 0.954 186 D HN 0.434 nan 8.370 nan 0.000 0.455 187 Q N 0.015 119.912 119.800 0.161 0.000 2.123 187 Q HA -0.046 4.293 4.340 -0.000 0.000 0.199 187 Q C 2.425 178.532 176.000 0.178 0.000 0.966 187 Q CA 0.553 56.452 55.803 0.160 0.000 0.845 187 Q CB 0.144 28.979 28.738 0.160 0.000 0.907 187 Q HN 0.128 nan 8.270 nan 0.000 0.439 188 V N 1.134 121.157 119.914 0.183 0.000 2.332 188 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 188 V C 2.266 178.455 176.094 0.158 0.000 1.055 188 V CA 1.956 64.354 62.300 0.162 0.000 1.038 188 V CB -0.969 30.947 31.823 0.154 0.000 0.651 188 V HN 0.406 nan 8.190 nan 0.000 0.450 189 A N -0.650 122.229 122.820 0.097 0.000 1.898 189 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 189 A C 2.213 179.801 177.584 0.005 0.000 1.181 189 A CA 1.500 53.533 52.037 -0.006 0.000 0.620 189 A CB -0.416 18.589 19.000 0.008 0.000 0.819 189 A HN 0.505 nan 8.150 nan 0.000 0.442 190 E N -1.145 119.097 120.200 0.069 0.000 2.077 190 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 190 E C 1.720 178.367 176.600 0.078 0.000 0.989 190 E CA 1.260 57.693 56.400 0.055 0.000 0.800 190 E CB -0.429 29.317 29.700 0.077 0.000 0.746 190 E HN 0.872 nan 8.360 nan 0.000 0.452 191 W N 1.556 122.826 121.300 -0.050 0.000 2.354 191 W HA -0.196 4.464 4.660 -0.000 0.000 0.315 191 W C 2.463 178.925 176.519 -0.094 0.000 1.206 191 W CA 2.580 59.893 57.345 -0.054 0.000 1.290 191 W CB -0.385 29.065 29.460 -0.016 0.000 1.152 191 W HN 0.058 nan 8.180 nan 0.000 0.489 192 A N 0.608 123.500 122.820 0.120 0.000 1.902 192 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 192 A C 1.756 179.159 177.584 -0.302 0.000 1.181 192 A CA 2.015 53.943 52.037 -0.181 0.000 0.623 192 A CB -1.091 17.645 19.000 -0.439 0.000 0.818 192 A HN 0.433 nan 8.150 nan 0.000 0.443 193 N N 0.453 119.019 118.700 -0.222 0.000 2.453 193 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 193 N C 0.718 176.110 175.510 -0.197 0.000 1.041 193 N CA 0.826 53.757 53.050 -0.198 0.000 0.900 193 N CB -0.274 38.127 38.487 -0.142 0.000 0.961 193 N HN 0.529 nan 8.380 nan 0.000 0.443 194 N N 0.061 118.622 118.700 -0.232 0.000 2.187 194 N HA 0.044 4.783 4.740 -0.000 0.000 0.212 194 N C -0.346 174.966 175.510 -0.330 0.000 1.152 194 N CA -0.153 52.757 53.050 -0.233 0.000 0.872 194 N CB 0.909 39.291 38.487 -0.175 0.000 1.025 194 N HN 0.090 nan 8.380 nan 0.000 0.514 195 L N 2.256 123.207 121.223 -0.453 0.000 2.404 195 L HA 0.202 4.542 4.340 -0.000 0.000 0.277 195 L C -0.377 176.242 176.870 -0.418 0.000 1.184 195 L CA 0.303 54.803 54.840 -0.567 0.000 1.013 195 L CB -0.358 41.191 42.059 -0.851 0.000 1.318 195 L HN -0.190 nan 8.230 nan 0.000 0.435 196 K N 2.262 122.466 120.400 -0.327 0.000 2.318 196 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 196 K C -0.675 175.798 176.600 -0.211 0.000 0.942 196 K CA -0.932 55.203 56.287 -0.254 0.000 0.808 196 K CB 1.643 34.032 32.500 -0.185 0.000 1.189 196 K HN 0.531 nan 8.250 nan 0.000 0.428 197 D N 0.413 120.714 120.400 -0.165 0.000 2.398 197 D HA -0.023 4.617 4.640 -0.000 0.000 0.264 197 D C 0.542 176.810 176.300 -0.052 0.000 1.263 197 D CA -0.094 53.870 54.000 -0.059 0.000 1.037 197 D CB 0.461 41.319 40.800 0.096 0.000 1.101 197 D HN 0.477 nan 8.370 nan 0.000 0.551 198 E N -1.286 118.899 120.200 -0.026 0.000 2.338 198 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 198 E C 1.375 177.955 176.600 -0.033 0.000 1.007 198 E CA 0.685 57.065 56.400 -0.034 0.000 0.849 198 E CB 0.053 29.736 29.700 -0.029 0.000 0.774 198 E HN 0.402 nan 8.360 nan 0.000 0.506 199 Q N -0.812 118.973 119.800 -0.026 0.000 2.360 199 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 199 Q C 1.246 177.224 176.000 -0.036 0.000 0.915 199 Q CA 0.684 56.472 55.803 -0.025 0.000 0.943 199 Q CB 1.127 29.857 28.738 -0.014 0.000 1.064 199 Q HN 0.358 nan 8.270 nan 0.000 0.511 200 G N 1.687 110.455 108.800 -0.052 0.000 2.143 200 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.249 200 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.249 200 G C 0.005 174.858 174.900 -0.078 0.000 0.981 200 G CA -0.108 44.952 45.100 -0.068 0.000 0.665 200 G HN 0.238 nan 8.290 nan 0.000 0.528 201 R N -0.396 120.060 120.500 -0.072 0.000 2.404 201 R HA 0.591 4.930 4.340 -0.000 0.000 0.291 201 R C 0.767 176.979 176.300 -0.146 0.000 1.025 201 R CA -0.785 55.267 56.100 -0.080 0.000 0.991 201 R CB 1.026 31.305 30.300 -0.036 0.000 1.053 201 R HN 0.226 nan 8.270 nan 0.000 0.479 202 L N 3.274 124.401 121.223 -0.160 0.000 2.485 202 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 202 L C 0.409 177.073 176.870 -0.345 0.000 1.207 202 L CA 0.236 54.935 54.840 -0.234 0.000 0.855 202 L CB 0.273 42.220 42.059 -0.187 0.000 1.114 202 L HN 0.402 nan 8.230 nan 0.000 0.485 203 I N 4.555 124.828 120.570 -0.495 0.000 2.325 203 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 203 I C -2.027 173.837 176.117 -0.423 0.000 1.019 203 I CA -1.892 58.926 61.300 -0.803 0.000 1.302 203 I CB 1.111 38.558 38.000 -0.921 0.000 1.401 203 I HN 0.315 nan 8.210 nan 0.000 0.485 204 P HA 0.158 nan 4.420 nan 0.000 0.271 204 P C -0.954 176.406 177.300 0.099 0.000 1.218 204 P CA -0.090 63.026 63.100 0.026 0.000 0.780 204 P CB 0.872 32.700 31.700 0.214 0.000 0.901 205 V N 4.317 124.353 119.914 0.202 0.000 2.686 205 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 205 V C 0.056 176.194 176.094 0.073 0.000 1.065 205 V CA -0.560 61.846 62.300 0.177 0.000 0.894 205 V CB 2.045 34.025 31.823 0.261 0.000 1.004 205 V HN 0.367 nan 8.190 nan 0.000 0.424 206 I N 5.029 125.646 120.570 0.078 0.000 2.308 206 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 206 I C -0.620 175.465 176.117 -0.053 0.000 1.078 206 I CA 0.048 61.381 61.300 0.056 0.000 1.292 206 I CB 0.201 38.304 38.000 0.173 0.000 1.423 206 I HN 0.482 nan 8.210 nan 0.000 0.493 207 F N 7.582 127.252 119.950 -0.467 0.000 2.391 207 F HA 0.419 4.946 4.527 -0.000 0.000 0.359 207 F C 0.390 176.029 175.800 -0.268 0.000 1.122 207 F CA -0.729 56.907 58.000 -0.606 0.000 1.120 207 F CB 0.564 38.775 39.000 -1.314 0.000 1.142 207 F HN 0.352 nan 8.300 nan 0.000 0.483 208 R N 7.225 127.332 120.500 -0.655 0.000 2.229 208 R HA 0.547 4.887 4.340 -0.000 0.000 0.332 208 R C -1.699 174.127 176.300 -0.791 0.000 0.989 208 R CA -0.517 55.311 56.100 -0.454 0.000 0.842 208 R CB 0.649 30.802 30.300 -0.245 0.000 1.119 208 R HN 0.817 nan 8.270 nan 0.000 0.456 209 L N 5.528 126.408 121.223 -0.573 0.000 2.307 209 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 209 L C -0.652 175.956 176.870 -0.438 0.000 1.023 209 L CA -0.886 53.433 54.840 -0.869 0.000 0.810 209 L CB 1.102 42.510 42.059 -1.085 0.000 1.231 209 L HN 0.754 nan 8.230 nan 0.000 0.423 210 Y N 2.912 122.797 120.300 -0.693 0.000 3.027 210 Y HA -0.247 4.303 4.550 -0.000 0.000 0.195 210 Y C 0.774 176.532 175.900 -0.237 0.000 1.381 210 Y CA 0.215 57.624 58.100 -1.152 0.000 1.015 210 Y CB -2.537 35.403 38.460 -0.867 0.000 1.329 210 Y HN 0.629 nan 8.280 nan 0.000 0.462 211 H N -0.021 119.000 119.070 -0.082 0.000 2.603 211 H HA 0.373 4.929 4.556 -0.000 0.000 0.370 211 H C 0.838 176.399 175.328 0.390 0.000 1.225 211 H CA -0.070 56.052 56.048 0.123 0.000 1.410 211 H CB 0.609 30.380 29.762 0.014 0.000 1.495 211 H HN 0.502 nan 8.280 nan 0.000 0.602 212 E N -0.523 119.784 120.200 0.179 0.000 2.476 212 E HA -0.299 4.051 4.350 -0.000 0.000 0.251 212 E C 0.344 176.820 176.600 -0.205 0.000 1.130 212 E CA 0.855 57.292 56.400 0.060 0.000 0.736 212 E CB -1.606 28.283 29.700 0.316 0.000 1.298 212 E HN 0.898 nan 8.360 nan 0.000 0.400 213 N N -1.273 117.355 118.700 -0.121 0.000 2.515 213 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 213 N C 1.471 176.763 175.510 -0.364 0.000 1.109 213 N CA 1.030 53.964 53.050 -0.193 0.000 0.903 213 N CB 0.107 38.408 38.487 -0.311 0.000 0.969 213 N HN 0.221 nan 8.380 nan 0.000 0.450 214 T N -4.315 110.022 114.554 -0.362 0.000 3.129 214 T HA 0.273 4.623 4.350 -0.000 0.000 0.251 214 T C 0.908 175.384 174.700 -0.374 0.000 1.117 214 T CA -0.200 61.712 62.100 -0.313 0.000 1.034 214 T CB 0.017 68.701 68.868 -0.307 0.000 0.968 214 T HN 0.268 nan 8.240 nan 0.000 0.526 215 G N 0.722 109.121 108.800 -0.668 0.000 2.601 215 G HA2 0.490 4.450 3.960 -0.000 0.000 0.317 215 G HA3 0.490 4.450 3.960 -0.000 0.000 0.317 215 G C 0.252 174.600 174.900 -0.919 0.000 1.246 215 G CA -0.315 44.215 45.100 -0.949 0.000 1.012 215 G HN 0.307 nan 8.290 nan 0.000 0.494 216 S N -1.907 113.365 115.700 -0.713 0.000 2.749 216 S HA 0.055 4.525 4.470 -0.000 0.000 0.246 216 S C 0.998 175.388 174.600 -0.349 0.000 1.023 216 S CA -0.139 57.797 58.200 -0.439 0.000 1.012 216 S CB -0.399 62.687 63.200 -0.191 0.000 0.942 216 S HN 0.826 nan 8.310 nan 0.000 0.531 217 W N 0.207 121.276 121.300 -0.387 0.000 2.678 217 W HA 0.562 5.222 4.660 -0.000 0.000 0.256 217 W C -0.384 175.778 176.519 -0.595 0.000 1.280 217 W CA -0.660 56.415 57.345 -0.450 0.000 1.345 217 W CB -0.457 28.705 29.460 -0.497 0.000 1.118 217 W HN 0.069 nan 8.180 nan 0.000 0.629 218 F N 1.216 120.722 119.950 -0.741 0.000 2.483 218 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 218 F C 1.505 176.741 175.800 -0.941 0.000 1.064 218 F CA -2.612 54.699 58.000 -1.149 0.000 0.986 218 F CB 0.224 37.880 39.000 -2.240 0.000 1.218 218 F HN 0.023 nan 8.300 nan 0.000 0.484 219 W N 0.526 121.528 121.300 -0.498 0.000 2.611 219 W HA -0.088 4.572 4.660 -0.000 0.000 0.251 219 W C 0.469 176.950 176.519 -0.062 0.000 1.265 219 W CA 0.317 57.543 57.345 -0.199 0.000 1.295 219 W CB -0.986 28.446 29.460 -0.048 0.000 1.129 219 W HN 0.786 nan 8.180 nan 0.000 0.630 220 W N 1.756 122.875 121.300 -0.301 0.000 3.239 220 W HA 0.681 5.340 4.660 -0.000 0.000 0.368 220 W C 0.714 177.176 176.519 -0.095 0.000 1.154 220 W CA -1.104 56.102 57.345 -0.231 0.000 1.860 220 W CB -0.882 28.230 29.460 -0.580 0.000 1.094 220 W HN -0.169 nan 8.180 nan 0.000 0.643 221 G N 1.536 110.187 108.800 -0.249 0.000 2.553 221 G HA2 0.062 4.022 3.960 -0.000 0.000 0.278 221 G HA3 0.062 4.022 3.960 -0.000 0.000 0.278 221 G C 0.685 175.491 174.900 -0.156 0.000 1.349 221 G CA 0.346 45.270 45.100 -0.293 0.000 1.037 221 G HN 0.239 nan 8.290 nan 0.000 0.508 222 D N -1.310 118.964 120.400 -0.211 0.000 2.323 222 D HA -0.042 4.598 4.640 -0.000 0.000 0.209 222 D C 1.565 177.820 176.300 -0.075 0.000 0.973 222 D CA 0.689 54.612 54.000 -0.128 0.000 0.874 222 D CB 0.072 40.786 40.800 -0.143 0.000 0.930 222 D HN 0.437 nan 8.370 nan 0.000 0.521 223 K N -0.619 119.730 120.400 -0.086 0.000 2.379 223 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 223 K C 1.300 177.889 176.600 -0.018 0.000 1.031 223 K CA 0.289 56.549 56.287 -0.044 0.000 1.037 223 K CB 0.394 32.866 32.500 -0.047 0.000 0.824 223 K HN 0.017 nan 8.250 nan 0.000 0.516 224 Q N -0.010 119.782 119.800 -0.013 0.000 2.319 224 Q HA 0.070 4.409 4.340 -0.000 0.000 0.209 224 Q C -0.296 175.744 176.000 0.066 0.000 0.884 224 Q CA -0.012 55.812 55.803 0.034 0.000 0.938 224 Q CB 1.292 30.064 28.738 0.057 0.000 1.098 224 Q HN 0.140 nan 8.270 nan 0.000 0.517 225 S N -1.702 114.031 115.700 0.056 0.000 2.537 225 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 225 S C -0.162 174.473 174.600 0.059 0.000 1.148 225 S CA -0.807 57.441 58.200 0.079 0.000 0.868 225 S CB 1.226 64.513 63.200 0.145 0.000 1.115 225 S HN 0.138 nan 8.310 nan 0.000 0.461 226 T N -0.568 114.019 114.554 0.054 0.000 2.813 226 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 226 T C -1.910 172.834 174.700 0.072 0.000 1.036 226 T CA -1.121 61.006 62.100 0.046 0.000 1.044 226 T CB -0.077 68.811 68.868 0.034 0.000 0.993 226 T HN 0.332 nan 8.240 nan 0.000 0.535 227 P HA -0.102 nan 4.420 nan 0.000 0.215 227 P C 1.531 178.888 177.300 0.096 0.000 1.153 227 P CA 1.031 64.180 63.100 0.081 0.000 0.853 227 P CB 0.067 31.798 31.700 0.051 0.000 0.788 228 E N 0.029 120.260 120.200 0.053 0.000 2.077 228 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 228 E C 2.051 178.662 176.600 0.018 0.000 0.989 228 E CA 1.621 58.037 56.400 0.026 0.000 0.800 228 E CB -0.765 28.943 29.700 0.013 0.000 0.746 228 E HN 0.241 nan 8.360 nan 0.000 0.452 229 Q N -1.312 118.511 119.800 0.037 0.000 2.079 229 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 229 Q C 1.939 177.953 176.000 0.024 0.000 0.974 229 Q CA 1.612 57.429 55.803 0.022 0.000 0.840 229 Q CB -0.368 28.393 28.738 0.038 0.000 0.898 229 Q HN 0.438 nan 8.270 nan 0.000 0.430 230 Y N 1.575 121.865 120.300 -0.017 0.000 2.145 230 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 230 Y C 1.817 177.702 175.900 -0.026 0.000 1.145 230 Y CA 1.644 59.736 58.100 -0.012 0.000 1.148 230 Y CB 0.098 38.572 38.460 0.024 0.000 0.981 230 Y HN -0.110 nan 8.280 nan 0.000 0.507 231 K N -0.379 120.008 120.400 -0.022 0.000 2.063 231 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 231 K C 2.106 178.559 176.600 -0.246 0.000 1.048 231 K CA 1.592 57.777 56.287 -0.169 0.000 0.928 231 K CB -0.189 32.246 32.500 -0.108 0.000 0.713 231 K HN 0.359 nan 8.250 nan 0.000 0.442 232 Q N 0.739 120.434 119.800 -0.175 0.000 2.084 232 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 232 Q C 2.244 178.154 176.000 -0.150 0.000 0.978 232 Q CA 1.122 56.827 55.803 -0.164 0.000 0.844 232 Q CB -0.420 28.254 28.738 -0.107 0.000 0.898 232 Q HN 0.241 nan 8.270 nan 0.000 0.426 233 L N -0.113 120.992 121.223 -0.196 0.000 2.017 233 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 233 L C 2.167 178.969 176.870 -0.115 0.000 1.073 233 L CA 1.567 56.287 54.840 -0.200 0.000 0.745 233 L CB -0.702 41.116 42.059 -0.402 0.000 0.894 233 L HN 0.102 nan 8.230 nan 0.000 0.432 234 F N 0.310 120.018 119.950 -0.403 0.000 2.075 234 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 234 F C 2.599 178.241 175.800 -0.264 0.000 1.113 234 F CA 1.765 59.637 58.000 -0.213 0.000 1.218 234 F CB -0.236 38.545 39.000 -0.365 0.000 0.984 234 F HN -0.007 nan 8.300 nan 0.000 0.472 235 R N -1.378 118.972 120.500 -0.250 0.000 2.081 235 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 235 R C 2.196 178.187 176.300 -0.514 0.000 1.131 235 R CA 1.829 57.406 56.100 -0.871 0.000 0.960 235 R CB -1.131 28.351 30.300 -1.363 0.000 0.856 235 R HN 0.436 nan 8.270 nan 0.000 0.436 236 Y N 1.599 121.710 120.300 -0.315 0.000 2.165 236 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 236 Y C 2.247 178.138 175.900 -0.014 0.000 1.155 236 Y CA 1.794 59.817 58.100 -0.128 0.000 1.164 236 Y CB -0.222 38.182 38.460 -0.093 0.000 0.978 236 Y HN -0.071 nan 8.280 nan 0.000 0.513 237 S N -0.661 114.991 115.700 -0.079 0.000 2.368 237 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 237 S C 2.132 176.711 174.600 -0.035 0.000 1.029 237 S CA 1.280 59.451 58.200 -0.050 0.000 0.988 237 S CB -0.668 62.636 63.200 0.174 0.000 0.838 237 S HN 0.330 nan 8.310 nan 0.000 0.462 238 V N 1.956 121.802 119.914 -0.112 0.000 2.295 238 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 238 V C 2.507 178.614 176.094 0.021 0.000 1.049 238 V CA 2.023 64.237 62.300 -0.143 0.000 1.024 238 V CB -0.615 31.100 31.823 -0.180 0.000 0.648 238 V HN 0.543 nan 8.190 nan 0.000 0.447 239 E N -0.805 119.448 120.200 0.087 0.000 2.077 239 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 239 E C 2.178 178.775 176.600 -0.005 0.000 0.989 239 E CA 1.718 58.190 56.400 0.120 0.000 0.800 239 E CB -0.278 29.504 29.700 0.136 0.000 0.746 239 E HN 0.703 nan 8.360 nan 0.000 0.452 240 Y N 0.920 121.066 120.300 -0.256 0.000 2.145 240 Y HA -0.211 4.338 4.550 -0.000 0.000 0.286 240 Y C 2.019 177.857 175.900 -0.103 0.000 1.145 240 Y CA 1.787 59.730 58.100 -0.262 0.000 1.148 240 Y CB -0.092 38.088 38.460 -0.466 0.000 0.981 240 Y HN 0.032 nan 8.280 nan 0.000 0.507 241 L N -0.315 121.000 121.223 0.153 0.000 2.017 241 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 241 L C 2.748 179.639 176.870 0.035 0.000 1.073 241 L CA 1.824 56.741 54.840 0.128 0.000 0.745 241 L CB -0.549 41.672 42.059 0.271 0.000 0.894 241 L HN 0.139 nan 8.230 nan 0.000 0.432 242 R N -0.164 120.381 120.500 0.076 0.000 2.057 242 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 242 R C 1.673 177.964 176.300 -0.016 0.000 1.136 242 R CA 1.781 57.917 56.100 0.061 0.000 0.952 242 R CB 0.039 30.399 30.300 0.100 0.000 0.848 242 R HN 0.319 nan 8.270 nan 0.000 0.430 243 D N -0.607 119.771 120.400 -0.037 0.000 2.323 243 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 243 D C 1.931 178.156 176.300 -0.125 0.000 0.973 243 D CA 0.681 54.645 54.000 -0.060 0.000 0.890 243 D CB 0.133 40.917 40.800 -0.025 0.000 1.011 243 D HN 0.072 nan 8.370 nan 0.000 0.499 244 V N 1.155 120.934 119.914 -0.226 0.000 2.446 244 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 244 V C 1.863 177.767 176.094 -0.317 0.000 1.039 244 V CA 1.208 63.299 62.300 -0.348 0.000 1.045 244 V CB -0.088 31.313 31.823 -0.703 0.000 0.681 244 V HN 0.043 nan 8.190 nan 0.000 0.459 245 K N -0.185 120.038 120.400 -0.294 0.000 2.353 245 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 245 K C 1.402 177.922 176.600 -0.134 0.000 1.031 245 K CA 0.726 56.895 56.287 -0.197 0.000 1.079 245 K CB 0.452 32.860 32.500 -0.153 0.000 0.857 245 K HN 0.489 nan 8.250 nan 0.000 0.535 246 G N 1.917 110.646 108.800 -0.119 0.000 2.176 246 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.252 246 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.252 246 G C 0.127 174.960 174.900 -0.112 0.000 1.024 246 G CA 0.218 45.261 45.100 -0.096 0.000 0.755 246 G HN 0.095 nan 8.290 nan 0.000 0.507 247 V N 0.714 120.546 119.914 -0.137 0.000 2.529 247 V HA 0.264 4.384 4.120 -0.000 0.000 0.292 247 V C 1.444 177.450 176.094 -0.146 0.000 1.028 247 V CA 0.318 62.477 62.300 -0.234 0.000 1.074 247 V CB 1.189 32.761 31.823 -0.418 0.000 0.958 247 V HN 0.409 nan 8.190 nan 0.000 0.481 248 R N 3.287 123.692 120.500 -0.158 0.000 2.509 248 R HA 0.152 4.492 4.340 -0.000 0.000 0.297 248 R C 0.620 176.892 176.300 -0.046 0.000 0.951 248 R CA 0.044 56.103 56.100 -0.069 0.000 1.103 248 R CB 0.200 30.463 30.300 -0.061 0.000 1.283 248 R HN 0.877 nan 8.270 nan 0.000 0.534 249 N N -0.317 118.321 118.700 -0.104 0.000 2.338 249 N HA 0.070 4.810 4.740 -0.000 0.000 0.251 249 N C -0.673 174.964 175.510 0.211 0.000 1.199 249 N CA -0.191 52.856 53.050 -0.005 0.000 0.879 249 N CB 0.192 38.629 38.487 -0.083 0.000 1.159 249 N HN -0.173 nan 8.380 nan 0.000 0.514 250 F N 1.032 120.939 119.950 -0.072 0.000 2.469 250 F HA 0.553 5.080 4.527 -0.000 0.000 0.332 250 F C 0.363 176.057 175.800 -0.178 0.000 1.103 250 F CA -1.660 56.220 58.000 -0.201 0.000 0.979 250 F CB 1.519 40.216 39.000 -0.506 0.000 1.137 250 F HN -0.172 nan 8.300 nan 0.000 0.463 251 L N 3.704 124.954 121.223 0.046 0.000 2.322 251 L HA 0.411 4.750 4.340 -0.000 0.000 0.279 251 L C -1.133 175.697 176.870 -0.067 0.000 1.036 251 L CA -0.958 53.943 54.840 0.101 0.000 0.807 251 L CB 1.318 43.535 42.059 0.263 0.000 1.226 251 L HN 0.432 nan 8.230 nan 0.000 0.433 252 Y N 1.290 121.783 120.300 0.321 0.000 2.330 252 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 252 Y C 0.366 176.483 175.900 0.362 0.000 1.036 252 Y CA -0.575 57.722 58.100 0.328 0.000 1.125 252 Y CB 1.786 40.485 38.460 0.398 0.000 1.194 252 Y HN 0.571 nan 8.280 nan 0.000 0.469 253 A N 3.366 126.441 122.820 0.426 0.000 2.350 253 A HA 0.636 4.956 4.320 -0.000 0.000 0.324 253 A C -2.084 175.822 177.584 0.536 0.000 1.118 253 A CA -0.666 51.611 52.037 0.401 0.000 0.783 253 A CB 0.719 19.858 19.000 0.231 0.000 1.236 253 A HN 0.678 nan 8.150 nan 0.000 0.457 254 Y N 1.673 122.205 120.300 0.387 0.000 2.364 254 Y HA 0.623 5.173 4.550 -0.000 0.000 0.340 254 Y C -0.048 176.032 175.900 0.299 0.000 0.975 254 Y CA -0.772 57.538 58.100 0.349 0.000 1.089 254 Y CB 2.031 40.634 38.460 0.240 0.000 1.192 254 Y HN 0.645 nan 8.280 nan 0.000 0.454 255 S N 9.159 124.625 115.700 -0.390 0.000 2.423 255 S HA 0.453 4.922 4.470 -0.000 0.000 0.213 255 S C -3.150 171.241 174.600 -0.349 0.000 1.131 255 S CA -1.196 56.847 58.200 -0.261 0.000 1.155 255 S CB 0.703 63.901 63.200 -0.002 0.000 1.202 255 S HN 0.554 nan 8.310 nan 0.000 0.441 256 P HA 0.276 nan 4.420 nan 0.000 0.289 256 P C -0.430 176.778 177.300 -0.152 0.000 1.299 256 P CA -0.553 62.326 63.100 -0.368 0.000 0.766 256 P CB 0.553 31.990 31.700 -0.440 0.000 1.226 257 N N 0.605 119.178 118.700 -0.212 0.000 2.424 257 N HA 0.040 4.780 4.740 -0.000 0.000 0.257 257 N C 0.413 175.750 175.510 -0.289 0.000 1.250 257 N CA -0.107 52.883 53.050 -0.100 0.000 0.946 257 N CB -0.073 38.398 38.487 -0.027 0.000 1.175 257 N HN 0.498 nan 8.380 nan 0.000 0.477 258 N N 0.400 119.045 118.700 -0.092 0.000 2.395 258 N HA -0.052 4.688 4.740 -0.000 0.000 0.246 258 N C -0.842 174.339 175.510 -0.549 0.000 1.246 258 N CA 0.493 53.357 53.050 -0.309 0.000 0.879 258 N CB 0.086 38.402 38.487 -0.286 0.000 1.098 258 N HN 0.271 nan 8.380 nan 0.000 0.444 259 F N -0.124 119.643 119.950 -0.305 0.000 2.399 259 F HA 0.303 4.830 4.527 -0.000 0.000 0.334 259 F C 0.902 176.513 175.800 -0.315 0.000 1.097 259 F CA -0.872 57.010 58.000 -0.197 0.000 1.076 259 F CB 0.841 39.780 39.000 -0.102 0.000 1.162 259 F HN 0.549 nan 8.300 nan 0.000 0.495 260 W N -0.323 121.075 121.300 0.163 0.000 2.576 260 W HA -0.003 4.657 4.660 -0.001 0.000 0.275 260 W C 0.567 177.136 176.519 0.084 0.000 1.241 260 W CA 0.142 57.545 57.345 0.097 0.000 1.328 260 W CB 0.193 29.703 29.460 0.084 0.000 1.092 260 W HN 0.268 nan 8.180 nan 0.000 0.586 261 D N 0.563 121.140 120.400 0.295 0.000 2.479 261 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 261 D C -0.603 175.739 176.300 0.070 0.000 1.131 261 D CA -0.115 53.978 54.000 0.156 0.000 0.916 261 D CB 0.567 41.444 40.800 0.128 0.000 1.022 261 D HN -0.303 nan 8.370 nan 0.000 0.515 262 V N 4.633 124.559 119.914 0.021 0.000 2.326 262 V HA 0.265 4.385 4.120 -0.000 0.000 0.249 262 V C 0.754 176.781 176.094 -0.111 0.000 1.114 262 V CA -0.058 62.206 62.300 -0.061 0.000 1.028 262 V CB -0.245 31.522 31.823 -0.093 0.000 1.170 262 V HN 0.681 nan 8.190 nan 0.000 0.494 263 T N -0.515 113.930 114.554 -0.182 0.000 2.906 263 T HA 0.416 4.765 4.350 -0.000 0.000 0.295 263 T C 0.698 175.268 174.700 -0.216 0.000 1.061 263 T CA -0.598 61.401 62.100 -0.168 0.000 1.000 263 T CB 2.309 71.101 68.868 -0.127 0.000 1.103 263 T HN 0.463 nan 8.240 nan 0.000 0.486 264 E N 1.073 121.177 120.200 -0.160 0.000 2.085 264 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 264 E C 2.248 178.779 176.600 -0.116 0.000 0.994 264 E CA 1.432 57.745 56.400 -0.144 0.000 0.801 264 E CB -0.460 29.168 29.700 -0.119 0.000 0.743 264 E HN 0.804 nan 8.360 nan 0.000 0.453 265 A N 1.210 123.964 122.820 -0.109 0.000 1.908 265 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 265 A C 1.937 179.443 177.584 -0.129 0.000 1.181 265 A CA 1.774 53.761 52.037 -0.084 0.000 0.627 265 A CB -0.639 18.323 19.000 -0.063 0.000 0.818 265 A HN 0.271 nan 8.150 nan 0.000 0.445 266 N N -1.516 117.032 118.700 -0.255 0.000 2.106 266 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 266 N C 1.570 176.715 175.510 -0.610 0.000 1.029 266 N CA 1.622 54.403 53.050 -0.447 0.000 0.848 266 N CB -0.653 37.431 38.487 -0.670 0.000 1.007 266 N HN 0.639 nan 8.380 nan 0.000 0.423 267 Y N 1.360 121.208 120.300 -0.753 0.000 2.224 267 Y HA -0.021 4.529 4.550 -0.000 0.000 0.289 267 Y C 2.029 177.909 175.900 -0.034 0.000 1.146 267 Y CA 1.210 59.100 58.100 -0.350 0.000 1.182 267 Y CB -0.178 38.135 38.460 -0.244 0.000 0.983 267 Y HN 0.009 nan 8.280 nan 0.000 0.524 268 L N -0.120 121.156 121.223 0.089 0.000 2.376 268 L HA -0.129 4.210 4.340 -0.000 0.000 0.219 268 L C 2.365 179.301 176.870 0.112 0.000 1.133 268 L CA 1.087 56.009 54.840 0.137 0.000 0.816 268 L CB -0.463 41.651 42.059 0.091 0.000 0.933 268 L HN 0.294 nan 8.230 nan 0.000 0.449 269 E N 1.042 121.272 120.200 0.050 0.000 2.070 269 E HA -0.235 4.114 4.350 -0.000 0.000 0.197 269 E C 1.741 178.377 176.600 0.060 0.000 1.004 269 E CA 1.388 57.817 56.400 0.048 0.000 0.805 269 E CB 0.185 29.907 29.700 0.037 0.000 0.744 269 E HN 0.417 nan 8.360 nan 0.000 0.451 270 R N -0.804 119.736 120.500 0.067 0.000 2.472 270 R HA 0.060 4.400 4.340 -0.000 0.000 0.279 270 R C -0.388 175.892 176.300 -0.033 0.000 0.953 270 R CA -0.418 55.710 56.100 0.047 0.000 1.088 270 R CB 0.330 30.589 30.300 -0.068 0.000 1.197 270 R HN 0.135 nan 8.270 nan 0.000 0.536 271 Y N 2.821 122.977 120.300 -0.241 0.000 2.632 271 Y HA 0.069 4.619 4.550 -0.000 0.000 0.329 271 Y C -1.754 173.887 175.900 -0.432 0.000 1.174 271 Y CA -2.447 55.328 58.100 -0.541 0.000 1.469 271 Y CB 0.951 39.317 38.460 -0.157 0.000 1.242 271 Y HN -0.062 nan 8.280 nan 0.000 0.540 272 P HA 0.102 nan 4.420 nan 0.000 0.223 272 P C -0.321 176.601 177.300 -0.631 0.000 1.151 272 P CA 1.689 64.297 63.100 -0.820 0.000 0.787 272 P CB 0.099 31.127 31.700 -1.120 0.000 0.788 273 G N -0.607 107.452 108.800 -1.235 0.000 2.484 273 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 273 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 273 G C -0.240 174.463 174.900 -0.330 0.000 1.294 273 G CA -0.393 44.350 45.100 -0.594 0.000 0.879 273 G HN -0.151 nan 8.290 nan 0.000 0.646 274 D N 0.077 120.506 120.400 0.047 0.000 2.218 274 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 274 D C 2.116 178.422 176.300 0.009 0.000 0.976 274 D CA 1.299 55.390 54.000 0.151 0.000 0.853 274 D CB 0.237 41.136 40.800 0.164 0.000 0.939 274 D HN 0.495 nan 8.370 nan 0.000 0.481 275 E N -1.169 118.951 120.200 -0.133 0.000 2.482 275 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 275 E C 1.065 177.280 176.600 -0.642 0.000 1.047 275 E CA 0.315 56.456 56.400 -0.432 0.000 0.869 275 E CB -0.120 29.204 29.700 -0.625 0.000 0.836 275 E HN 0.566 nan 8.360 nan 0.000 0.520 276 W N -0.334 120.954 121.300 -0.020 0.000 2.725 276 W HA 0.190 4.849 4.660 -0.000 0.000 0.336 276 W C 0.004 176.622 176.519 0.165 0.000 1.012 276 W CA -0.075 57.285 57.345 0.025 0.000 1.566 276 W CB 1.097 30.542 29.460 -0.025 0.000 1.068 276 W HN -0.321 nan 8.180 nan 0.000 0.546 277 V N 1.212 121.314 119.914 0.314 0.000 2.638 277 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 277 V C -0.060 176.274 176.094 0.399 0.000 1.052 277 V CA -0.605 61.946 62.300 0.419 0.000 0.885 277 V CB 2.245 34.300 31.823 0.385 0.000 0.999 277 V HN -0.085 nan 8.190 nan 0.000 0.424 278 D N 1.929 122.604 120.400 0.458 0.000 2.324 278 D HA 0.122 4.762 4.640 -0.000 0.000 0.212 278 D C 0.198 176.785 176.300 0.479 0.000 0.984 278 D CA 1.046 55.325 54.000 0.466 0.000 0.885 278 D CB 1.426 42.510 40.800 0.474 0.000 0.996 278 D HN 0.316 nan 8.370 nan 0.000 0.505 279 V N 2.298 122.461 119.914 0.415 0.000 2.483 279 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 279 V C -0.272 176.015 176.094 0.322 0.000 1.027 279 V CA -0.628 61.856 62.300 0.307 0.000 0.855 279 V CB 2.350 34.332 31.823 0.265 0.000 0.995 279 V HN -0.027 nan 8.190 nan 0.000 0.424 280 L N 5.133 126.504 121.223 0.246 0.000 2.255 280 L HA 0.776 5.116 4.340 -0.000 0.000 0.289 280 L C 0.790 177.784 176.870 0.206 0.000 1.046 280 L CA 0.079 55.092 54.840 0.289 0.000 0.816 280 L CB 1.081 43.221 42.059 0.135 0.000 1.197 280 L HN 0.777 nan 8.230 nan 0.000 0.427 281 G N 2.411 111.375 108.800 0.273 0.000 3.042 281 G HA2 0.830 4.789 3.960 -0.000 0.000 0.278 281 G HA3 0.830 4.789 3.960 -0.000 0.000 0.278 281 G C -1.393 173.717 174.900 0.349 0.000 1.371 281 G CA -0.445 44.758 45.100 0.172 0.000 1.009 281 G HN 0.462 nan 8.290 nan 0.000 0.523 282 F N -1.836 118.133 119.950 0.032 0.000 2.693 282 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 282 F C -2.076 173.717 175.800 -0.012 0.000 1.129 282 F CA -1.499 56.506 58.000 0.008 0.000 0.948 282 F CB 1.409 40.434 39.000 0.043 0.000 1.315 282 F HN 0.310 nan 8.300 nan 0.000 0.447 283 D N 0.664 121.085 120.400 0.035 0.000 2.350 283 D HA 0.598 5.238 4.640 -0.000 0.000 0.245 283 D C -1.056 175.289 176.300 0.074 0.000 1.036 283 D CA -0.104 53.879 54.000 -0.029 0.000 0.848 283 D CB 2.123 43.038 40.800 0.191 0.000 1.307 283 D HN 0.820 nan 8.370 nan 0.000 0.469 284 T N 1.356 115.829 114.554 -0.135 0.000 3.105 284 T HA 0.516 4.865 4.350 -0.000 0.000 0.321 284 T C -1.917 172.721 174.700 -0.104 0.000 1.135 284 T CA -0.484 61.664 62.100 0.079 0.000 1.053 284 T CB 0.153 69.133 68.868 0.187 0.000 1.133 284 T HN 0.193 nan 8.240 nan 0.000 0.463 285 Y N 2.055 122.568 120.300 0.354 0.000 2.361 285 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 285 Y C 0.711 176.526 175.900 -0.141 0.000 0.965 285 Y CA -0.594 57.579 58.100 0.121 0.000 1.091 285 Y CB 2.512 40.959 38.460 -0.021 0.000 1.182 285 Y HN 0.890 nan 8.280 nan 0.000 0.450 286 G N 2.413 110.770 108.800 -0.739 0.000 2.788 286 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 286 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 286 G C -3.143 171.319 174.900 -0.731 0.000 1.305 286 G CA -2.250 41.989 45.100 -1.434 0.000 1.005 286 G HN 0.249 nan 8.290 nan 0.000 0.496 287 P HA 0.110 nan 4.420 nan 0.000 0.275 287 P C 0.900 178.093 177.300 -0.178 0.000 1.228 287 P CA -0.267 62.693 63.100 -0.232 0.000 0.786 287 P CB 2.008 33.649 31.700 -0.099 0.000 0.927 288 V N 1.418 121.254 119.914 -0.130 0.000 2.667 288 V HA 0.039 4.159 4.120 -0.000 0.000 0.252 288 V C 0.767 176.862 176.094 0.002 0.000 1.065 288 V CA 1.908 64.158 62.300 -0.084 0.000 1.083 288 V CB -0.677 31.063 31.823 -0.138 0.000 0.692 288 V HN 0.752 nan 8.190 nan 0.000 0.468 289 A N -0.827 121.990 122.820 -0.005 0.000 2.423 289 A HA 0.607 4.927 4.320 -0.000 0.000 0.304 289 A C 0.101 177.722 177.584 0.062 0.000 1.104 289 A CA 0.204 52.256 52.037 0.025 0.000 0.757 289 A CB 1.024 20.012 19.000 -0.021 0.000 1.313 289 A HN 0.340 nan 8.150 nan 0.000 0.423 290 D N -0.029 120.421 120.400 0.084 0.000 2.697 290 D HA -0.169 4.471 4.640 -0.000 0.000 0.235 290 D C 0.263 176.661 176.300 0.164 0.000 1.167 290 D CA 1.489 55.551 54.000 0.104 0.000 0.656 290 D CB -0.855 39.984 40.800 0.065 0.000 1.025 290 D HN 0.690 nan 8.370 nan 0.000 0.419 291 N N -0.957 117.893 118.700 0.249 0.000 2.238 291 N HA 0.355 5.094 4.740 -0.000 0.000 0.222 291 N C 1.459 177.291 175.510 0.537 0.000 1.133 291 N CA 0.200 53.477 53.050 0.379 0.000 0.854 291 N CB 0.198 38.915 38.487 0.383 0.000 1.041 291 N HN 0.203 nan 8.380 nan 0.000 0.510 292 A N 0.901 123.946 122.820 0.374 0.000 1.902 292 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 292 A C 1.652 179.432 177.584 0.326 0.000 1.181 292 A CA 1.642 53.876 52.037 0.328 0.000 0.623 292 A CB -0.496 18.614 19.000 0.184 0.000 0.818 292 A HN 0.219 nan 8.150 nan 0.000 0.443 293 D N -1.548 119.033 120.400 0.301 0.000 2.117 293 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 293 D C 1.552 178.093 176.300 0.402 0.000 0.987 293 D CA 1.306 55.490 54.000 0.307 0.000 0.829 293 D CB -0.440 40.527 40.800 0.277 0.000 0.961 293 D HN 0.746 nan 8.370 nan 0.000 0.460 294 W N 0.455 121.928 121.300 0.288 0.000 2.358 294 W HA -0.184 4.475 4.660 -0.001 0.000 0.303 294 W C 1.936 178.466 176.519 0.018 0.000 1.208 294 W CA 1.144 58.618 57.345 0.215 0.000 1.274 294 W CB -0.613 28.941 29.460 0.158 0.000 1.138 294 W HN -0.150 nan 8.180 nan 0.000 0.515 295 F N 0.715 120.741 119.950 0.127 0.000 2.134 295 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 295 F C 2.601 178.273 175.800 -0.214 0.000 1.097 295 F CA 2.220 60.120 58.000 -0.166 0.000 1.264 295 F CB -0.920 38.085 39.000 0.009 0.000 1.001 295 F HN -0.226 nan 8.300 nan 0.000 0.479 296 R N -0.084 120.473 120.500 0.094 0.000 2.105 296 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 296 R C 2.161 178.399 176.300 -0.103 0.000 1.135 296 R CA 1.403 57.512 56.100 0.015 0.000 0.967 296 R CB -0.684 29.655 30.300 0.066 0.000 0.861 296 R HN 0.364 nan 8.270 nan 0.000 0.442 297 N N 0.678 119.262 118.700 -0.193 0.000 2.188 297 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 297 N C 1.700 176.909 175.510 -0.501 0.000 1.018 297 N CA 1.084 53.900 53.050 -0.391 0.000 0.858 297 N CB 0.211 38.288 38.487 -0.684 0.000 0.989 297 N HN -0.002 nan 8.380 nan 0.000 0.426 298 V N 1.163 120.712 119.914 -0.609 0.000 2.255 298 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 298 V C 2.571 178.552 176.094 -0.189 0.000 1.051 298 V CA 1.398 63.424 62.300 -0.456 0.000 1.018 298 V CB -0.548 30.885 31.823 -0.651 0.000 0.641 298 V HN 0.132 nan 8.190 nan 0.000 0.445 299 V N 0.218 120.036 119.914 -0.160 0.000 2.343 299 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 299 V C 2.689 178.713 176.094 -0.117 0.000 1.051 299 V CA 2.002 64.251 62.300 -0.086 0.000 1.036 299 V CB -1.200 30.590 31.823 -0.055 0.000 0.654 299 V HN 0.566 nan 8.190 nan 0.000 0.451 300 A N 0.175 122.898 122.820 -0.162 0.000 1.877 300 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 300 A C 2.138 179.574 177.584 -0.245 0.000 1.186 300 A CA 2.012 53.946 52.037 -0.171 0.000 0.620 300 A CB -0.676 18.232 19.000 -0.154 0.000 0.822 300 A HN 0.611 nan 8.150 nan 0.000 0.443 301 N N 0.143 118.606 118.700 -0.394 0.000 2.142 301 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 301 N C 1.992 177.179 175.510 -0.537 0.000 1.023 301 N CA 1.339 53.986 53.050 -0.671 0.000 0.852 301 N CB -0.295 37.371 38.487 -1.367 0.000 0.998 301 N HN 0.479 nan 8.380 nan 0.000 0.424 302 A N 1.299 124.002 122.820 -0.194 0.000 1.933 302 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 302 A C 2.396 179.958 177.584 -0.036 0.000 1.175 302 A CA 1.700 53.794 52.037 0.095 0.000 0.628 302 A CB -0.624 18.473 19.000 0.161 0.000 0.814 302 A HN 0.329 nan 8.150 nan 0.000 0.444 303 A N -0.407 122.360 122.820 -0.088 0.000 1.902 303 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 303 A C 2.141 179.649 177.584 -0.128 0.000 1.181 303 A CA 1.737 53.718 52.037 -0.094 0.000 0.623 303 A CB -0.627 18.317 19.000 -0.093 0.000 0.818 303 A HN 0.700 nan 8.150 nan 0.000 0.443 304 L N 0.630 121.747 121.223 -0.177 0.000 1.994 304 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 304 L C 2.573 179.284 176.870 -0.264 0.000 1.071 304 L CA 2.627 57.336 54.840 -0.219 0.000 0.745 304 L CB -0.629 41.278 42.059 -0.253 0.000 0.892 304 L HN 0.386 nan 8.230 nan 0.000 0.431 305 V N -2.238 117.513 119.914 -0.272 0.000 2.515 305 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 305 V C 2.514 178.506 176.094 -0.170 0.000 1.058 305 V CA 1.436 63.566 62.300 -0.283 0.000 1.064 305 V CB -1.945 29.791 31.823 -0.146 0.000 0.675 305 V HN 0.462 nan 8.190 nan 0.000 0.461 306 A N 0.750 123.503 122.820 -0.112 0.000 1.902 306 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 306 A C 2.455 179.985 177.584 -0.091 0.000 1.181 306 A CA 1.887 53.874 52.037 -0.083 0.000 0.623 306 A CB -0.562 18.403 19.000 -0.057 0.000 0.818 306 A HN 0.559 nan 8.150 nan 0.000 0.443 307 R N -1.144 119.292 120.500 -0.107 0.000 2.075 307 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 307 R C 2.278 178.514 176.300 -0.107 0.000 1.126 307 R CA 1.590 57.631 56.100 -0.098 0.000 0.963 307 R CB -0.385 29.855 30.300 -0.100 0.000 0.858 307 R HN 0.545 nan 8.270 nan 0.000 0.435 308 M N 0.001 119.506 119.600 -0.158 0.000 2.117 308 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 308 M C 2.524 178.756 176.300 -0.114 0.000 1.065 308 M CA 1.735 56.931 55.300 -0.174 0.000 1.114 308 M CB -0.302 32.110 32.600 -0.312 0.000 1.361 308 M HN 0.223 nan 8.290 nan 0.000 0.408 309 A N 0.017 122.777 122.820 -0.100 0.000 1.902 309 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 309 A C 1.935 179.513 177.584 -0.010 0.000 1.181 309 A CA 2.053 54.069 52.037 -0.036 0.000 0.623 309 A CB -0.645 18.332 19.000 -0.039 0.000 0.818 309 A HN 0.449 nan 8.150 nan 0.000 0.443 310 E N 0.537 120.719 120.200 -0.030 0.000 2.077 310 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 310 E C 1.952 178.551 176.600 -0.002 0.000 0.989 310 E CA 1.744 58.135 56.400 -0.016 0.000 0.800 310 E CB -0.539 29.143 29.700 -0.030 0.000 0.746 310 E HN 0.451 nan 8.360 nan 0.000 0.452 311 A N 0.249 123.059 122.820 -0.016 0.000 1.972 311 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 311 A C 2.036 179.630 177.584 0.018 0.000 1.169 311 A CA 1.589 53.623 52.037 -0.007 0.000 0.635 311 A CB -0.268 18.716 19.000 -0.026 0.000 0.810 311 A HN 0.219 nan 8.150 nan 0.000 0.446 312 R N -1.877 118.642 120.500 0.031 0.000 2.397 312 R HA 0.294 4.634 4.340 -0.000 0.000 0.241 312 R C 0.889 177.255 176.300 0.110 0.000 0.914 312 R CA 0.459 56.600 56.100 0.070 0.000 1.071 312 R CB 0.334 30.681 30.300 0.078 0.000 1.116 312 R HN 0.591 nan 8.270 nan 0.000 0.524 313 G N 2.256 111.122 108.800 0.110 0.000 2.272 313 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 313 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 313 G C -0.306 174.773 174.900 0.299 0.000 1.067 313 G CA 0.237 45.443 45.100 0.176 0.000 0.902 313 G HN 0.042 nan 8.290 nan 0.000 0.500 314 K N -0.580 119.950 120.400 0.216 0.000 2.313 314 K HA 0.711 5.031 4.320 -0.000 0.000 0.235 314 K C 0.357 176.998 176.600 0.069 0.000 1.035 314 K CA -1.238 55.204 56.287 0.257 0.000 0.868 314 K CB 1.216 33.848 32.500 0.220 0.000 1.232 314 K HN 0.067 nan 8.250 nan 0.000 0.459 315 I N 3.661 124.247 120.570 0.027 0.000 2.312 315 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 315 I C -2.204 173.887 176.117 -0.043 0.000 1.008 315 I CA -2.808 58.433 61.300 -0.098 0.000 1.226 315 I CB 0.795 38.700 38.000 -0.158 0.000 1.371 315 I HN 0.151 nan 8.210 nan 0.000 0.468 316 P HA 0.418 nan 4.420 nan 0.000 0.290 316 P C -0.726 176.471 177.300 -0.172 0.000 1.276 316 P CA -0.253 62.800 63.100 -0.078 0.000 0.808 316 P CB 2.051 33.712 31.700 -0.066 0.000 0.966 317 V N 0.727 120.511 119.914 -0.216 0.000 3.188 317 V HA 0.578 4.698 4.120 -0.000 0.000 0.305 317 V C -0.715 175.168 176.094 -0.351 0.000 1.232 317 V CA -1.209 60.810 62.300 -0.468 0.000 1.043 317 V CB 2.063 33.263 31.823 -1.038 0.000 1.068 317 V HN 0.280 nan 8.190 nan 0.000 0.439 318 I N 2.811 123.128 120.570 -0.421 0.000 2.306 318 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 318 I C 1.313 177.240 176.117 -0.316 0.000 1.036 318 I CA -0.083 60.900 61.300 -0.529 0.000 1.221 318 I CB 1.883 39.599 38.000 -0.472 0.000 1.385 318 I HN 0.900 nan 8.210 nan 0.000 0.472 319 S N 3.407 118.950 115.700 -0.262 0.000 2.527 319 S HA 0.186 4.655 4.470 -0.000 0.000 0.222 319 S C 0.839 175.475 174.600 0.060 0.000 0.985 319 S CA 0.012 58.214 58.200 0.003 0.000 0.921 319 S CB 0.277 63.493 63.200 0.027 0.000 0.772 319 S HN 0.735 nan 8.310 nan 0.000 0.529 320 G N 0.547 109.302 108.800 -0.076 0.000 2.659 320 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 320 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 320 G C -1.614 173.093 174.900 -0.321 0.000 1.379 320 G CA -0.649 44.429 45.100 -0.037 0.000 1.254 320 G HN 0.346 nan 8.290 nan 0.000 0.590 321 I N 1.649 122.038 120.570 -0.301 0.000 2.752 321 I HA 0.855 5.025 4.170 -0.000 0.000 0.295 321 I C -0.170 175.855 176.117 -0.153 0.000 1.219 321 I CA -0.324 60.775 61.300 -0.334 0.000 1.030 321 I CB 2.295 40.284 38.000 -0.018 0.000 1.259 321 I HN 1.046 nan 8.210 nan 0.000 0.423 322 G N 6.155 114.890 108.800 -0.108 0.000 2.466 322 G HA2 0.355 4.315 3.960 -0.000 0.000 0.291 322 G HA3 0.355 4.315 3.960 -0.000 0.000 0.291 322 G C -1.412 173.522 174.900 0.056 0.000 1.460 322 G CA -0.905 44.225 45.100 0.051 0.000 0.791 322 G HN 0.640 nan 8.290 nan 0.000 0.505 323 I N 1.452 121.831 120.570 -0.318 0.000 2.710 323 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 323 I C 1.612 177.778 176.117 0.082 0.000 1.181 323 I CA -0.278 60.840 61.300 -0.303 0.000 1.430 323 I CB 0.575 38.251 38.000 -0.541 0.000 1.367 323 I HN 0.566 nan 8.210 nan 0.000 0.577 324 R N 5.700 126.183 120.500 -0.028 0.000 2.585 324 R HA 0.123 4.462 4.340 -0.000 0.000 0.275 324 R C 0.909 177.199 176.300 -0.018 0.000 1.018 324 R CA 0.185 56.300 56.100 0.024 0.000 1.072 324 R CB 0.248 30.505 30.300 -0.071 0.000 0.953 324 R HN 0.767 nan 8.270 nan 0.000 0.419 325 A N 4.904 127.747 122.820 0.037 0.000 1.917 325 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 325 A C -0.492 177.036 177.584 -0.094 0.000 1.182 325 A CA 1.253 53.287 52.037 -0.006 0.000 0.633 325 A CB -1.343 17.740 19.000 0.138 0.000 0.819 325 A HN 0.744 nan 8.150 nan 0.000 0.448 326 P HA -0.117 nan 4.420 nan 0.000 0.218 326 P C 0.450 177.683 177.300 -0.112 0.000 1.148 326 P CA 1.484 64.531 63.100 -0.088 0.000 0.822 326 P CB -0.083 31.566 31.700 -0.085 0.000 0.784 327 D N -0.878 119.439 120.400 -0.138 0.000 2.117 327 D HA -0.084 4.555 4.640 -0.000 0.000 0.198 327 D C 1.979 178.164 176.300 -0.192 0.000 0.982 327 D CA 0.953 54.860 54.000 -0.155 0.000 0.828 327 D CB -0.749 39.950 40.800 -0.168 0.000 0.967 327 D HN 0.174 nan 8.370 nan 0.000 0.464 328 I N 0.976 121.375 120.570 -0.285 0.000 2.226 328 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 328 I C 2.040 178.012 176.117 -0.241 0.000 1.100 328 I CA 1.171 62.242 61.300 -0.382 0.000 1.374 328 I CB -0.186 37.373 38.000 -0.735 0.000 1.057 328 I HN -0.027 nan 8.210 nan 0.000 0.413 329 E N 0.660 120.754 120.200 -0.176 0.000 2.268 329 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 329 E C 1.979 178.538 176.600 -0.068 0.000 0.995 329 E CA 0.931 57.279 56.400 -0.087 0.000 0.836 329 E CB -0.081 29.590 29.700 -0.048 0.000 0.763 329 E HN 0.501 nan 8.360 nan 0.000 0.491 330 A N 0.052 122.823 122.820 -0.081 0.000 2.251 330 A HA 0.288 4.608 4.320 -0.000 0.000 0.209 330 A C 1.663 179.222 177.584 -0.043 0.000 1.187 330 A CA 0.683 52.684 52.037 -0.060 0.000 0.823 330 A CB -0.211 18.749 19.000 -0.067 0.000 0.846 330 A HN 0.302 nan 8.150 nan 0.000 0.486 331 G N -1.188 107.587 108.800 -0.041 0.000 2.143 331 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 331 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 331 G C 0.088 175.016 174.900 0.045 0.000 0.981 331 G CA 0.329 45.433 45.100 0.007 0.000 0.665 331 G HN 0.441 nan 8.290 nan 0.000 0.528 332 L N -0.292 120.913 121.223 -0.028 0.000 2.421 332 L HA 0.779 5.119 4.340 -0.000 0.000 0.263 332 L C 0.541 177.403 176.870 -0.012 0.000 1.122 332 L CA -1.243 53.557 54.840 -0.066 0.000 0.804 332 L CB 0.862 42.838 42.059 -0.137 0.000 1.150 332 L HN 0.394 nan 8.230 nan 0.000 0.457 333 Y N -1.408 118.836 120.300 -0.093 0.000 2.581 333 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 333 Y C -1.475 174.412 175.900 -0.022 0.000 1.108 333 Y CA -1.549 56.496 58.100 -0.092 0.000 1.033 333 Y CB 1.383 39.810 38.460 -0.055 0.000 1.318 333 Y HN 0.392 nan 8.280 nan 0.000 0.459 334 D N 2.235 122.729 120.400 0.157 0.000 2.454 334 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 334 D C -0.371 176.135 176.300 0.344 0.000 1.129 334 D CA -0.611 53.518 54.000 0.215 0.000 0.877 334 D CB 0.577 41.541 40.800 0.273 0.000 1.082 334 D HN 0.751 nan 8.370 nan 0.000 0.537 335 N N 2.356 121.276 118.700 0.366 0.000 2.434 335 N HA -0.063 4.676 4.740 -0.000 0.000 0.196 335 N C 0.414 176.089 175.510 0.276 0.000 1.183 335 N CA 0.408 53.652 53.050 0.324 0.000 0.849 335 N CB 0.106 38.767 38.487 0.290 0.000 0.992 335 N HN 0.466 nan 8.380 nan 0.000 0.460 336 Q N -1.794 118.173 119.800 0.279 0.000 2.149 336 Q HA 0.121 4.461 4.340 -0.000 0.000 0.221 336 Q C 0.299 176.450 176.000 0.253 0.000 0.807 336 Q CA -0.524 55.412 55.803 0.221 0.000 1.000 336 Q CB 0.033 28.847 28.738 0.126 0.000 1.157 336 Q HN 0.411 nan 8.270 nan 0.000 0.487 337 W N 0.287 121.697 121.300 0.185 0.000 2.333 337 W HA -0.258 4.402 4.660 -0.000 0.000 0.316 337 W C 1.194 177.817 176.519 0.174 0.000 1.215 337 W CA 1.851 59.324 57.345 0.212 0.000 1.278 337 W CB -0.139 29.416 29.460 0.158 0.000 1.154 337 W HN 0.182 nan 8.180 nan 0.000 0.486 338 Y N -0.041 120.533 120.300 0.457 0.000 2.242 338 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 338 Y C 2.616 178.650 175.900 0.222 0.000 1.137 338 Y CA 2.132 60.379 58.100 0.244 0.000 1.181 338 Y CB -0.784 37.790 38.460 0.191 0.000 0.989 338 Y HN -0.132 nan 8.280 nan 0.000 0.527 339 R N 0.182 120.875 120.500 0.322 0.000 2.075 339 R HA -0.139 4.200 4.340 -0.000 0.000 0.232 339 R C 2.133 178.441 176.300 0.013 0.000 1.126 339 R CA 1.428 57.640 56.100 0.187 0.000 0.963 339 R CB -0.184 30.199 30.300 0.138 0.000 0.858 339 R HN 0.300 nan 8.270 nan 0.000 0.435 340 K N 0.355 120.655 120.400 -0.168 0.000 2.057 340 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 340 K C 2.022 178.327 176.600 -0.492 0.000 1.049 340 K CA 0.996 56.986 56.287 -0.495 0.000 0.931 340 K CB -0.222 31.675 32.500 -1.005 0.000 0.714 340 K HN 0.027 nan 8.250 nan 0.000 0.440 341 L N 1.380 122.408 121.223 -0.326 0.000 1.976 341 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 341 L C 2.125 179.056 176.870 0.101 0.000 1.071 341 L CA 1.466 56.286 54.840 -0.032 0.000 0.746 341 L CB -0.519 41.460 42.059 -0.135 0.000 0.890 341 L HN 0.078 nan 8.230 nan 0.000 0.432 342 I N -1.294 119.418 120.570 0.237 0.000 2.315 342 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 342 I C 2.675 178.842 176.117 0.084 0.000 1.117 342 I CA 1.642 63.084 61.300 0.237 0.000 1.404 342 I CB -0.499 37.657 38.000 0.259 0.000 1.071 342 I HN 0.446 nan 8.210 nan 0.000 0.419 343 S N 0.166 115.879 115.700 0.023 0.000 2.359 343 S HA -0.144 4.325 4.470 -0.000 0.000 0.224 343 S C 2.249 176.818 174.600 -0.052 0.000 1.035 343 S CA 1.615 59.794 58.200 -0.036 0.000 1.018 343 S CB -1.081 62.081 63.200 -0.063 0.000 0.876 343 S HN 0.604 nan 8.310 nan 0.000 0.448 344 G N 1.274 110.038 108.800 -0.059 0.000 2.418 344 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.217 344 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.217 344 G C 1.475 176.363 174.900 -0.020 0.000 1.158 344 G CA 0.858 45.931 45.100 -0.045 0.000 0.771 344 G HN 0.512 nan 8.290 nan 0.000 0.545 345 L N 0.834 122.067 121.223 0.018 0.000 2.027 345 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 345 L C 2.991 179.860 176.870 -0.002 0.000 1.074 345 L CA 1.813 56.677 54.840 0.039 0.000 0.745 345 L CB -0.312 41.815 42.059 0.113 0.000 0.898 345 L HN 0.366 nan 8.230 nan 0.000 0.433 346 K N 0.361 120.735 120.400 -0.044 0.000 2.288 346 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 346 K C 1.962 178.414 176.600 -0.246 0.000 1.048 346 K CA 1.078 57.221 56.287 -0.241 0.000 0.956 346 K CB -0.195 32.067 32.500 -0.396 0.000 0.746 346 K HN 0.165 nan 8.250 nan 0.000 0.461 347 A N 1.730 124.461 122.820 -0.147 0.000 2.014 347 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 347 A C 0.890 178.410 177.584 -0.107 0.000 1.163 347 A CA 0.945 52.907 52.037 -0.126 0.000 0.652 347 A CB -0.324 18.622 19.000 -0.090 0.000 0.808 347 A HN 0.476 nan 8.150 nan 0.000 0.449 348 D N -0.138 120.210 120.400 -0.088 0.000 2.312 348 D HA 0.166 4.805 4.640 -0.000 0.000 0.252 348 D C -1.698 174.556 176.300 -0.077 0.000 1.150 348 D CA -1.673 52.284 54.000 -0.071 0.000 0.870 348 D CB 1.460 42.228 40.800 -0.053 0.000 1.153 348 D HN 0.076 nan 8.370 nan 0.000 0.457 349 P HA -0.075 nan 4.420 nan 0.000 0.223 349 P C 0.409 177.675 177.300 -0.058 0.000 1.151 349 P CA 0.784 63.840 63.100 -0.073 0.000 0.787 349 P CB 0.734 32.395 31.700 -0.066 0.000 0.788 350 D N 0.058 120.427 120.400 -0.053 0.000 2.290 350 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 350 D C 2.169 178.450 176.300 -0.031 0.000 0.967 350 D CA 0.982 54.953 54.000 -0.048 0.000 0.893 350 D CB -0.693 40.072 40.800 -0.059 0.000 1.037 350 D HN 0.023 nan 8.370 nan 0.000 0.477 351 A N 2.141 124.945 122.820 -0.027 0.000 1.978 351 A HA -0.232 4.087 4.320 -0.000 0.000 0.220 351 A C 2.128 179.736 177.584 0.041 0.000 1.170 351 A CA 1.826 53.864 52.037 0.002 0.000 0.636 351 A CB -0.749 18.249 19.000 -0.003 0.000 0.810 351 A HN 0.323 nan 8.150 nan 0.000 0.448 352 R N 0.064 120.586 120.500 0.038 0.000 2.193 352 R HA -0.088 4.251 4.340 -0.000 0.000 0.229 352 R C 0.994 177.415 176.300 0.201 0.000 1.110 352 R CA 1.596 57.778 56.100 0.135 0.000 0.988 352 R CB -0.483 29.804 30.300 -0.021 0.000 0.871 352 R HN 0.585 nan 8.270 nan 0.000 0.458 353 E N 1.811 122.057 120.200 0.077 0.000 2.502 353 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 353 E C 0.558 177.154 176.600 -0.006 0.000 1.062 353 E CA -0.063 56.356 56.400 0.032 0.000 0.867 353 E CB -0.060 29.632 29.700 -0.014 0.000 0.888 353 E HN 0.558 nan 8.360 nan 0.000 0.510 354 I N -2.137 118.436 120.570 0.006 0.000 2.754 354 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 354 I C 1.234 177.312 176.117 -0.064 0.000 1.166 354 I CA -0.295 60.977 61.300 -0.048 0.000 1.417 354 I CB 1.055 39.029 38.000 -0.044 0.000 1.382 354 I HN -0.214 nan 8.210 nan 0.000 0.588 355 A N 5.624 128.372 122.820 -0.121 0.000 1.898 355 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 355 A C 0.644 178.287 177.584 0.099 0.000 1.183 355 A CA 1.096 53.107 52.037 -0.043 0.000 0.622 355 A CB -0.414 18.577 19.000 -0.015 0.000 0.824 355 A HN 0.895 nan 8.150 nan 0.000 0.444 356 F N -2.612 117.340 119.950 0.003 0.000 2.686 356 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 356 F C -1.374 174.440 175.800 0.023 0.000 1.128 356 F CA -2.273 55.737 58.000 0.017 0.000 0.946 356 F CB 0.903 39.907 39.000 0.006 0.000 1.336 356 F HN 0.119 nan 8.300 nan 0.000 0.457 357 L N 1.463 122.909 121.223 0.372 0.000 2.381 357 L HA 0.887 5.227 4.340 -0.000 0.000 0.268 357 L C -1.759 175.290 176.870 0.298 0.000 0.997 357 L CA -1.030 53.974 54.840 0.272 0.000 0.818 357 L CB 1.962 44.167 42.059 0.243 0.000 1.310 357 L HN 0.986 nan 8.230 nan 0.000 0.416 358 L N 3.946 125.301 121.223 0.219 0.000 2.362 358 L HA 0.881 5.221 4.340 -0.000 0.000 0.275 358 L C -0.557 176.386 176.870 0.121 0.000 0.998 358 L CA -0.799 54.090 54.840 0.081 0.000 0.820 358 L CB 1.974 44.100 42.059 0.112 0.000 1.270 358 L HN 0.804 nan 8.230 nan 0.000 0.415 359 V N 1.761 121.746 119.914 0.120 0.000 2.850 359 V HA 0.526 4.646 4.120 -0.000 0.000 0.315 359 V C -0.135 176.115 176.094 0.259 0.000 1.064 359 V CA -0.682 61.750 62.300 0.219 0.000 0.979 359 V CB 1.685 33.761 31.823 0.421 0.000 1.039 359 V HN 0.930 nan 8.190 nan 0.000 0.452 360 W N 2.772 123.913 121.300 -0.264 0.000 1.916 360 W HA 0.439 5.098 4.660 -0.000 0.000 0.403 360 W C 0.831 177.452 176.519 0.171 0.000 1.711 360 W CA -0.715 56.454 57.345 -0.294 0.000 1.879 360 W CB 1.227 30.112 29.460 -0.959 0.000 1.359 360 W HN 0.913 nan 8.180 nan 0.000 0.718 361 R N 2.212 122.579 120.500 -0.221 0.000 2.694 361 R HA 0.083 4.423 4.340 -0.000 0.000 0.268 361 R C -0.815 175.752 176.300 0.445 0.000 1.061 361 R CA -0.108 55.965 56.100 -0.045 0.000 1.133 361 R CB 0.128 30.302 30.300 -0.211 0.000 1.020 361 R HN 0.254 nan 8.270 nan 0.000 0.475 362 N N 1.137 120.053 118.700 0.360 0.000 2.767 362 N HA 0.187 4.927 4.740 -0.000 0.000 0.238 362 N C -0.887 174.752 175.510 0.215 0.000 1.083 362 N CA -0.093 53.183 53.050 0.377 0.000 0.964 362 N CB 1.524 40.222 38.487 0.352 0.000 1.252 362 N HN 0.721 nan 8.380 nan 0.000 0.512 363 A N 3.057 126.031 122.820 0.257 0.000 2.522 363 A HA 0.177 4.497 4.320 -0.000 0.000 0.256 363 A C -0.898 176.725 177.584 0.066 0.000 1.086 363 A CA -0.770 51.354 52.037 0.144 0.000 0.763 363 A CB 0.310 19.428 19.000 0.197 0.000 1.024 363 A HN 0.414 nan 8.150 nan 0.000 0.502 364 P HA -0.134 nan 4.420 nan 0.000 0.218 364 P C 0.456 177.740 177.300 -0.026 0.000 1.149 364 P CA 1.324 64.418 63.100 -0.010 0.000 0.817 364 P CB 0.335 32.030 31.700 -0.009 0.000 0.785 365 Q N -0.660 119.128 119.800 -0.021 0.000 2.155 365 Q HA 0.306 4.646 4.340 -0.000 0.000 0.220 365 Q C 1.110 177.095 176.000 -0.025 0.000 0.819 365 Q CA 0.276 56.061 55.803 -0.030 0.000 1.032 365 Q CB 1.078 29.794 28.738 -0.036 0.000 1.151 365 Q HN 0.188 nan 8.270 nan 0.000 0.487 366 G N 1.409 110.213 108.800 0.007 0.000 2.569 366 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.259 366 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.259 366 G C -0.057 174.816 174.900 -0.045 0.000 1.263 366 G CA 0.016 45.136 45.100 0.033 0.000 0.928 366 G HN 0.526 nan 8.290 nan 0.000 0.572 367 V N -3.588 116.271 119.914 -0.092 0.000 3.074 367 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 367 V C -2.620 173.375 176.094 -0.165 0.000 1.117 367 V CA -2.162 60.017 62.300 -0.202 0.000 1.014 367 V CB 1.963 33.561 31.823 -0.375 0.000 1.057 367 V HN 0.762 nan 8.190 nan 0.000 0.438 368 P HA 0.410 nan 4.420 nan 0.000 0.268 368 P C 0.078 177.285 177.300 -0.155 0.000 1.204 368 P CA 0.746 63.745 63.100 -0.168 0.000 0.768 368 P CB 0.693 32.271 31.700 -0.203 0.000 0.842 375 V N -1.310 118.581 119.914 -0.039 0.000 2.715 375 V HA 0.802 4.922 4.120 -0.000 0.000 0.310 375 V C -2.481 173.622 176.094 0.015 0.000 1.054 375 V CA -2.385 59.903 62.300 -0.020 0.000 0.928 375 V CB 1.640 33.444 31.823 -0.032 0.000 1.007 375 V HN 0.526 nan 8.190 nan 0.000 0.437 376 P HA 0.234 nan 4.420 nan 0.000 0.269 376 P C -0.976 176.386 177.300 0.103 0.000 1.209 376 P CA 0.535 63.703 63.100 0.114 0.000 0.776 376 P CB 0.209 32.014 31.700 0.176 0.000 0.876 377 H N 2.218 121.316 119.070 0.047 0.000 2.750 377 H HA 0.426 4.982 4.556 -0.000 0.000 0.261 377 H C -1.460 173.887 175.328 0.032 0.000 1.387 377 H CA -0.461 55.534 56.048 -0.088 0.000 1.557 377 H CB -0.145 29.638 29.762 0.035 0.000 1.756 377 H HN 0.386 nan 8.280 nan 0.000 0.580 378 Y N 0.532 120.495 120.300 -0.561 0.000 2.592 378 Y HA 0.330 4.880 4.550 -0.000 0.000 0.334 378 Y C -1.129 174.500 175.900 -0.451 0.000 1.136 378 Y CA -1.289 56.691 58.100 -0.199 0.000 1.042 378 Y CB 0.700 39.126 38.460 -0.056 0.000 1.325 378 Y HN 0.330 nan 8.280 nan 0.000 0.457 379 W N 0.671 121.981 121.300 0.016 0.000 2.942 379 W HA 0.336 4.995 4.660 -0.000 0.000 0.260 379 W C -0.731 175.779 176.519 -0.015 0.000 1.101 379 W CA -0.010 57.282 57.345 -0.087 0.000 1.436 379 W CB 1.180 30.666 29.460 0.043 0.000 0.883 379 W HN 0.285 nan 8.180 nan 0.000 0.646 380 V N 3.552 123.548 119.914 0.137 0.000 2.408 380 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 380 V C -2.018 173.982 176.094 -0.157 0.000 1.047 380 V CA -1.340 60.780 62.300 -0.299 0.000 0.937 380 V CB 0.679 32.153 31.823 -0.580 0.000 0.999 380 V HN -0.295 nan 8.190 nan 0.000 0.472 381 P HA 0.167 nan 4.420 nan 0.000 0.263 381 P C -0.316 176.924 177.300 -0.100 0.000 1.195 381 P CA 0.296 63.376 63.100 -0.033 0.000 0.762 381 P CB 0.542 32.230 31.700 -0.019 0.000 0.799 382 A N 3.609 126.397 122.820 -0.054 0.000 2.302 382 A HA 0.260 4.580 4.320 -0.000 0.000 0.285 382 A C 0.581 178.121 177.584 -0.073 0.000 1.105 382 A CA -0.427 51.551 52.037 -0.099 0.000 0.816 382 A CB 0.029 18.925 19.000 -0.172 0.000 1.067 382 A HN 0.457 nan 8.150 nan 0.000 0.489 383 N N 1.411 120.074 118.700 -0.060 0.000 2.671 383 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 383 N C -0.253 175.225 175.510 -0.053 0.000 1.188 383 N CA 0.065 53.086 53.050 -0.049 0.000 1.065 383 N CB -0.693 37.768 38.487 -0.043 0.000 1.415 383 N HN 0.696 nan 8.380 nan 0.000 0.511 384 R N 1.236 121.699 120.500 -0.061 0.000 2.692 384 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 384 R C -2.439 173.824 176.300 -0.061 0.000 1.030 384 R CA -1.299 54.763 56.100 -0.065 0.000 0.882 384 R CB 0.420 30.666 30.300 -0.089 0.000 1.250 384 R HN -0.123 nan 8.270 nan 0.000 0.465 385 P HA -0.283 nan 4.420 nan 0.000 0.216 385 P C 0.873 178.136 177.300 -0.062 0.000 1.157 385 P CA 1.663 64.733 63.100 -0.051 0.000 0.880 385 P CB 0.150 31.823 31.700 -0.044 0.000 0.791 386 E N -0.553 119.604 120.200 -0.071 0.000 2.085 386 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 386 E C 1.408 177.945 176.600 -0.106 0.000 0.994 386 E CA 1.627 57.977 56.400 -0.083 0.000 0.801 386 E CB -0.354 29.301 29.700 -0.075 0.000 0.743 386 E HN 0.279 nan 8.360 nan 0.000 0.453 387 N N -0.344 118.307 118.700 -0.082 0.000 2.416 387 N HA 0.029 4.769 4.740 -0.000 0.000 0.177 387 N C 1.671 177.143 175.510 -0.064 0.000 1.036 387 N CA 0.534 53.542 53.050 -0.070 0.000 0.901 387 N CB 0.133 38.607 38.487 -0.021 0.000 0.976 387 N HN 0.175 nan 8.380 nan 0.000 0.444 388 I N 0.839 121.375 120.570 -0.056 0.000 2.202 388 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 388 I C 1.522 177.608 176.117 -0.052 0.000 1.091 388 I CA 0.942 62.217 61.300 -0.042 0.000 1.368 388 I CB -0.201 37.777 38.000 -0.036 0.000 1.058 388 I HN 0.168 nan 8.210 nan 0.000 0.410 389 N N 1.368 120.026 118.700 -0.070 0.000 2.188 389 N HA -0.156 4.583 4.740 -0.000 0.000 0.184 389 N C 1.398 176.843 175.510 -0.109 0.000 1.018 389 N CA 1.414 54.421 53.050 -0.071 0.000 0.858 389 N CB -0.677 37.771 38.487 -0.065 0.000 0.989 389 N HN 0.505 nan 8.380 nan 0.000 0.426 390 N N -0.421 118.149 118.700 -0.216 0.000 2.398 390 N HA 0.071 4.810 4.740 -0.000 0.000 0.188 390 N C 1.069 176.440 175.510 -0.232 0.000 1.122 390 N CA 0.888 53.686 53.050 -0.421 0.000 0.866 390 N CB -0.036 37.800 38.487 -1.084 0.000 0.970 390 N HN 0.195 nan 8.380 nan 0.000 0.462 391 G N -0.532 108.213 108.800 -0.091 0.000 2.176 391 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.253 391 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.253 391 G C 1.048 175.985 174.900 0.061 0.000 0.979 391 G CA 1.005 46.113 45.100 0.014 0.000 0.641 391 G HN 0.629 nan 8.290 nan 0.000 0.530 392 T N -1.279 113.293 114.554 0.030 0.000 2.904 392 T HA 0.111 4.461 4.350 -0.000 0.000 0.267 392 T C 2.313 177.093 174.700 0.134 0.000 1.059 392 T CA 1.680 63.851 62.100 0.118 0.000 1.137 392 T CB -0.071 68.851 68.868 0.090 0.000 0.879 392 T HN 0.764 nan 8.240 nan 0.000 0.467 393 L N 1.737 123.002 121.223 0.070 0.000 2.017 393 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 393 L C 2.638 179.567 176.870 0.099 0.000 1.073 393 L CA 2.134 57.018 54.840 0.074 0.000 0.745 393 L CB -0.933 41.138 42.059 0.021 0.000 0.894 393 L HN 0.419 nan 8.230 nan 0.000 0.432 394 E N -0.850 119.395 120.200 0.075 0.000 2.085 394 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 394 E C 1.870 178.536 176.600 0.111 0.000 0.994 394 E CA 1.582 58.025 56.400 0.071 0.000 0.801 394 E CB -0.176 29.558 29.700 0.057 0.000 0.743 394 E HN 0.672 nan 8.360 nan 0.000 0.453 395 D N -0.505 119.995 120.400 0.166 0.000 2.092 395 D HA -0.213 4.426 4.640 -0.000 0.000 0.193 395 D C 1.734 178.191 176.300 0.261 0.000 0.994 395 D CA 1.249 55.393 54.000 0.241 0.000 0.828 395 D CB -0.341 40.656 40.800 0.329 0.000 0.963 395 D HN 0.243 nan 8.370 nan 0.000 0.450 396 F N 0.853 120.820 119.950 0.029 0.000 2.186 396 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 396 F C 2.352 178.138 175.800 -0.023 0.000 1.090 396 F CA 1.250 59.147 58.000 -0.172 0.000 1.307 396 F CB -0.257 38.513 39.000 -0.383 0.000 1.019 396 F HN 0.014 nan 8.300 nan 0.000 0.489 397 Q N -0.292 119.507 119.800 -0.002 0.000 2.167 397 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 397 Q C 2.428 178.406 176.000 -0.038 0.000 0.970 397 Q CA 1.308 57.066 55.803 -0.074 0.000 0.855 397 Q CB -0.393 28.325 28.738 -0.033 0.000 0.911 397 Q HN 0.505 nan 8.270 nan 0.000 0.438 398 A N 0.415 123.246 122.820 0.019 0.000 1.898 398 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 398 A C 1.833 179.434 177.584 0.028 0.000 1.181 398 A CA 0.928 52.983 52.037 0.032 0.000 0.620 398 A CB -0.742 18.302 19.000 0.074 0.000 0.819 398 A HN 0.471 nan 8.150 nan 0.000 0.442 399 F N -0.710 119.177 119.950 -0.105 0.000 2.095 399 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 399 F C 2.139 177.825 175.800 -0.191 0.000 1.104 399 F CA 2.160 60.095 58.000 -0.108 0.000 1.232 399 F CB -0.488 38.444 39.000 -0.114 0.000 0.987 399 F HN 0.387 nan 8.300 nan 0.000 0.475 400 Y N 0.864 120.911 120.300 -0.421 0.000 2.181 400 Y HA -0.161 4.388 4.550 -0.000 0.000 0.288 400 Y C 2.319 177.955 175.900 -0.439 0.000 1.146 400 Y CA 1.645 59.345 58.100 -0.666 0.000 1.164 400 Y CB -0.933 36.965 38.460 -0.936 0.000 0.982 400 Y HN 0.091 nan 8.280 nan 0.000 0.515 401 A N -0.133 122.506 122.820 -0.302 0.000 2.015 401 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 401 A C 1.093 178.515 177.584 -0.270 0.000 1.163 401 A CA 0.909 52.781 52.037 -0.276 0.000 0.646 401 A CB -0.882 18.056 19.000 -0.102 0.000 0.806 401 A HN 0.537 nan 8.150 nan 0.000 0.448 402 D N 0.429 120.684 120.400 -0.243 0.000 2.533 402 D HA 0.000 4.640 4.640 -0.000 0.000 0.236 402 D C 0.828 177.027 176.300 -0.168 0.000 1.137 402 D CA 0.581 54.476 54.000 -0.175 0.000 0.867 402 D CB 0.730 41.424 40.800 -0.177 0.000 1.170 402 D HN 0.485 nan 8.370 nan 0.000 0.474 403 E N 3.296 123.449 120.200 -0.079 0.000 2.333 403 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 403 E C 1.350 177.979 176.600 0.048 0.000 1.007 403 E CA 0.868 57.247 56.400 -0.035 0.000 0.845 403 E CB -0.379 29.322 29.700 0.003 0.000 0.766 403 E HN 0.476 nan 8.360 nan 0.000 0.507 404 F N 1.728 121.604 119.950 -0.123 0.000 2.776 404 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 404 F C 0.290 176.032 175.800 -0.097 0.000 1.116 404 F CA 0.131 58.078 58.000 -0.088 0.000 1.375 404 F CB 0.213 39.168 39.000 -0.075 0.000 1.109 404 F HN -0.066 nan 8.300 nan 0.000 0.585 405 T N -0.204 114.261 114.554 -0.148 0.000 2.889 405 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 405 T C -0.184 174.488 174.700 -0.048 0.000 0.995 405 T CA -0.445 61.542 62.100 -0.188 0.000 1.092 405 T CB 1.709 70.336 68.868 -0.401 0.000 0.954 405 T HN 0.199 nan 8.240 nan 0.000 0.506 406 A N 2.928 125.766 122.820 0.030 0.000 2.319 406 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 406 A C -0.817 176.899 177.584 0.219 0.000 1.152 406 A CA -0.836 51.276 52.037 0.125 0.000 0.783 406 A CB 0.388 19.420 19.000 0.054 0.000 1.184 406 A HN 0.702 nan 8.150 nan 0.000 0.474 407 F N 0.454 120.484 119.950 0.133 0.000 2.450 407 F HA 0.398 4.925 4.527 -0.000 0.000 0.361 407 F C 1.818 177.763 175.800 0.241 0.000 1.092 407 F CA -0.662 57.496 58.000 0.263 0.000 1.105 407 F CB 0.881 40.102 39.000 0.370 0.000 1.458 407 F HN 0.754 nan 8.300 nan 0.000 0.496 408 N N -0.249 118.741 118.700 0.484 0.000 2.104 408 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 408 N C 1.616 177.306 175.510 0.300 0.000 1.024 408 N CA 0.977 54.255 53.050 0.380 0.000 0.853 408 N CB 0.038 38.820 38.487 0.491 0.000 1.008 408 N HN 0.362 nan 8.380 nan 0.000 0.424 409 R N 0.068 120.758 120.500 0.317 0.000 2.280 409 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 409 R C 0.490 176.891 176.300 0.169 0.000 1.043 409 R CA 0.688 56.923 56.100 0.224 0.000 1.006 409 R CB 0.111 30.541 30.300 0.217 0.000 0.885 409 R HN 0.379 nan 8.270 nan 0.000 0.467 410 D N 0.951 121.463 120.400 0.187 0.000 2.348 410 D HA 0.011 4.650 4.640 -0.000 0.000 0.211 410 D C 0.799 177.183 176.300 0.140 0.000 0.998 410 D CA 0.528 54.610 54.000 0.137 0.000 0.873 410 D CB 0.277 41.155 40.800 0.130 0.000 0.925 410 D HN 0.323 nan 8.370 nan 0.000 0.524 411 I N -1.229 119.429 120.570 0.147 0.000 2.354 411 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 411 I C -0.548 175.573 176.117 0.007 0.000 0.989 411 I CA -0.672 60.710 61.300 0.137 0.000 1.188 411 I CB 1.814 39.885 38.000 0.118 0.000 1.342 411 I HN -0.352 nan 8.210 nan 0.000 0.457 412 E N 4.361 124.570 120.200 0.015 0.000 2.317 412 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 412 E C -1.148 175.407 176.600 -0.076 0.000 0.885 412 E CA -0.891 55.492 56.400 -0.028 0.000 0.760 412 E CB 1.991 31.711 29.700 0.033 0.000 1.227 412 E HN 0.662 nan 8.360 nan 0.000 0.434 413 Q N 0.175 119.919 119.800 -0.093 0.000 2.453 413 Q HA -0.211 4.129 4.340 -0.000 0.000 0.294 413 Q C 0.755 176.652 176.000 -0.172 0.000 1.295 413 Q CA 0.056 55.817 55.803 -0.070 0.000 0.853 413 Q CB -1.531 27.214 28.738 0.011 0.000 1.193 413 Q HN 0.421 nan 8.270 nan 0.000 0.461 414 V N -1.290 118.334 119.914 -0.484 0.000 2.407 414 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 414 V C 1.132 176.866 176.094 -0.600 0.000 1.055 414 V CA 2.212 63.945 62.300 -0.945 0.000 1.049 414 V CB -0.320 30.628 31.823 -1.457 0.000 0.662 414 V HN 0.505 nan 8.190 nan 0.000 0.455 415 Y N -1.224 119.031 120.300 -0.075 0.000 2.467 415 Y HA 0.303 4.853 4.550 -0.000 0.000 0.250 415 Y C 1.870 177.795 175.900 0.042 0.000 1.155 415 Y CA -0.180 57.934 58.100 0.023 0.000 1.249 415 Y CB 0.299 38.780 38.460 0.036 0.000 1.146 415 Y HN 0.233 nan 8.280 nan 0.000 0.524 416 Q N 0.359 120.233 119.800 0.123 0.000 2.155 416 Q HA 0.221 4.560 4.340 -0.000 0.000 0.220 416 Q C -0.186 175.865 176.000 0.086 0.000 0.819 416 Q CA -0.141 55.722 55.803 0.099 0.000 1.032 416 Q CB 0.633 29.412 28.738 0.068 0.000 1.151 416 Q HN 0.307 nan 8.270 nan 0.000 0.487 417 R N 2.439 122.998 120.500 0.099 0.000 2.340 417 R HA 0.238 4.577 4.340 -0.000 0.000 0.300 417 R C -2.294 174.064 176.300 0.097 0.000 1.069 417 R CA -1.551 54.609 56.100 0.100 0.000 0.984 417 R CB 0.202 30.577 30.300 0.125 0.000 1.003 417 R HN -0.010 nan 8.270 nan 0.000 0.459 418 P HA 0.048 nan 4.420 nan 0.000 0.275 418 P C -0.703 176.644 177.300 0.078 0.000 1.227 418 P CA -0.195 62.948 63.100 0.071 0.000 0.781 418 P CB 1.305 33.038 31.700 0.055 0.000 0.906 419 T N 0.149 114.749 114.554 0.075 0.000 2.896 419 T HA 0.705 5.055 4.350 -0.000 0.000 0.297 419 T C -0.492 174.242 174.700 0.057 0.000 1.108 419 T CA -0.885 61.261 62.100 0.078 0.000 1.004 419 T CB 1.020 69.947 68.868 0.097 0.000 1.159 419 T HN 0.180 nan 8.240 nan 0.000 0.499 420 L N 1.585 122.839 121.223 0.051 0.000 2.342 420 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 420 L C -0.661 176.225 176.870 0.027 0.000 1.008 420 L CA -1.235 53.626 54.840 0.035 0.000 0.818 420 L CB 2.036 44.113 42.059 0.031 0.000 1.296 420 L HN 0.669 nan 8.230 nan 0.000 0.427 421 I N 1.662 122.239 120.570 0.013 0.000 2.474 421 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 421 I C -0.728 175.383 176.117 -0.011 0.000 1.005 421 I CA -0.692 60.605 61.300 -0.005 0.000 1.113 421 I CB 2.044 40.037 38.000 -0.011 0.000 1.289 421 I HN 0.207 nan 8.210 nan 0.000 0.436 422 V N 7.231 127.132 119.914 -0.021 0.000 2.407 422 V HA 0.865 4.984 4.120 -0.000 0.000 0.278 422 V C 0.307 176.379 176.094 -0.036 0.000 1.037 422 V CA 0.042 62.329 62.300 -0.022 0.000 0.900 422 V CB 0.509 32.322 31.823 -0.018 0.000 0.983 422 V HN 0.918 nan 8.190 nan 0.000 0.459 423 K N 0.000 120.381 120.400 -0.032 0.000 2.780 423 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 423 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 423 K CB 0.000 nan 32.500 nan 0.000 1.064 423 K HN 0.000 nan 8.250 nan 0.000 0.543