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 2hjg_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPVVAIVGRP NVGKSTIFNR IAGERISXXX XXXXXXXXRI YSSAEWLNYD DATA SEQUENCE FNLIDXXXXX XXXXPFLAQI RQQAEIAXDE ADVIIFXVNG REGVTAADEE DATA SEQUENCE VAKILYRTKK PVVLAVNKLD NXXXXXNIYD FYSLGFGEPY PISGTHGLGL DATA SEQUENCE GDLLDAVAEH FKNIPETKYN EEVIQFCLIG RPNVGKSSLV NAXLGEERVI DATA SEQUENCE VSXXXXXXXX XVDTSFTYNQ QEFVIVDTAG XRKKGKVYET TEKYSVLRAL DATA SEQUENCE KAIDRSEVVA VVLDGEEGII EQDKRIAGYA HEAGKAVVIV VNKWDAVDKD DATA SEQUENCE ESTXKEFEEN IRDHFQFLDY APILFXSALT KKRIHTLXPA IIKASENHSL DATA SEQUENCE RVQTNVLNDV IXDAVAXNPT PTHNGSRLKI YYATQVSVKP PSFVVFVNDP DATA SEQUENCE ELXHFSYERF LENRIRDAFG FEGTPIKIFA RARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.515 176.600 -0.142 0.000 0.988 3 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 3 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 4 P HA 0.129 nan 4.420 nan 0.000 0.266 4 P C -1.028 176.159 177.300 -0.188 0.000 1.195 4 P CA -0.082 62.778 63.100 -0.400 0.000 0.768 4 P CB 0.855 31.865 31.700 -1.150 0.000 0.838 5 V N 3.770 123.625 119.914 -0.099 0.000 2.495 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 5 V C 0.106 176.236 176.094 0.060 0.000 1.031 5 V CA -0.619 61.694 62.300 0.023 0.000 0.871 5 V CB 2.148 33.983 31.823 0.020 0.000 0.988 5 V HN 0.223 nan 8.190 nan 0.000 0.432 6 V N 3.070 123.070 119.914 0.144 0.000 2.680 6 V HA 0.914 5.034 4.120 -0.000 0.000 0.309 6 V C 0.150 176.335 176.094 0.151 0.000 1.052 6 V CA -0.446 61.926 62.300 0.119 0.000 0.908 6 V CB 1.878 33.755 31.823 0.090 0.000 1.001 6 V HN 1.065 nan 8.190 nan 0.000 0.431 7 A N 4.981 127.869 122.820 0.112 0.000 2.401 7 A HA 0.923 5.243 4.320 -0.000 0.000 0.310 7 A C -0.999 176.656 177.584 0.119 0.000 1.075 7 A CA -0.599 51.521 52.037 0.137 0.000 0.746 7 A CB 1.210 20.263 19.000 0.088 0.000 1.277 7 A HN 0.742 nan 8.150 nan 0.000 0.425 8 I N 2.006 122.672 120.570 0.160 0.000 2.378 8 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 8 I C -0.868 175.306 176.117 0.094 0.000 0.992 8 I CA -0.775 60.605 61.300 0.132 0.000 1.154 8 I CB 1.766 39.879 38.000 0.187 0.000 1.315 8 I HN 0.302 nan 8.210 nan 0.000 0.448 9 V N 4.606 124.576 119.914 0.093 0.000 2.789 9 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 9 V C 0.123 176.323 176.094 0.177 0.000 1.073 9 V CA -0.440 61.909 62.300 0.083 0.000 0.921 9 V CB 1.878 33.709 31.823 0.014 0.000 1.009 9 V HN 1.014 nan 8.190 nan 0.000 0.426 10 G N 3.149 112.038 108.800 0.149 0.000 2.340 10 G HA2 0.358 4.318 3.960 -0.000 0.000 0.300 10 G HA3 0.358 4.318 3.960 -0.000 0.000 0.300 10 G C -0.991 173.991 174.900 0.137 0.000 1.488 10 G CA -0.926 44.305 45.100 0.219 0.000 0.878 10 G HN 0.955 nan 8.290 nan 0.000 0.618 11 R N 0.693 121.290 120.500 0.161 0.000 2.756 11 R HA 0.361 4.701 4.340 -0.000 0.000 0.264 11 R C -2.190 174.164 176.300 0.090 0.000 1.026 11 R CA -0.625 55.555 56.100 0.134 0.000 1.121 11 R CB 0.020 30.422 30.300 0.170 0.000 0.999 11 R HN 0.321 nan 8.270 nan 0.000 0.449 12 P HA -0.057 nan 4.420 nan 0.000 0.269 12 P C -0.487 176.838 177.300 0.042 0.000 1.215 12 P CA -0.017 63.101 63.100 0.030 0.000 0.780 12 P CB 0.347 32.042 31.700 -0.009 0.000 0.898 13 N N 0.316 119.031 118.700 0.026 0.000 2.926 13 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 13 N C 0.320 175.848 175.510 0.030 0.000 1.100 13 N CA 1.017 54.083 53.050 0.026 0.000 0.777 13 N CB -1.453 37.054 38.487 0.033 0.000 1.112 13 N HN 0.260 nan 8.380 nan 0.000 0.552 14 V N -3.659 116.272 119.914 0.028 0.000 3.660 14 V HA 0.629 4.749 4.120 -0.000 0.000 0.276 14 V C 1.540 177.641 176.094 0.010 0.000 1.317 14 V CA 1.225 63.536 62.300 0.018 0.000 1.097 14 V CB 0.501 32.333 31.823 0.016 0.000 0.863 14 V HN 0.735 nan 8.190 nan 0.000 0.438 15 G N 0.905 109.715 108.800 0.016 0.000 2.131 15 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.201 15 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.201 15 G C 0.578 175.499 174.900 0.034 0.000 1.000 15 G CA 0.418 45.529 45.100 0.019 0.000 0.680 15 G HN 0.474 nan 8.290 nan 0.000 0.514 16 K N 0.347 120.769 120.400 0.037 0.000 2.002 16 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 16 K C 2.728 179.381 176.600 0.088 0.000 1.048 16 K CA 1.606 57.930 56.287 0.061 0.000 0.930 16 K CB -0.314 32.212 32.500 0.042 0.000 0.714 16 K HN 0.346 nan 8.250 nan 0.000 0.438 17 S N 0.448 116.169 115.700 0.035 0.000 2.370 17 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 17 S C 1.917 176.570 174.600 0.087 0.000 1.033 17 S CA 2.045 60.263 58.200 0.030 0.000 1.011 17 S CB -0.414 62.772 63.200 -0.024 0.000 0.852 17 S HN 0.303 nan 8.310 nan 0.000 0.457 18 T N 2.914 117.504 114.554 0.059 0.000 2.708 18 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 18 T C 1.792 176.538 174.700 0.077 0.000 1.037 18 T CA 1.400 63.531 62.100 0.052 0.000 1.146 18 T CB -0.318 68.566 68.868 0.026 0.000 0.865 18 T HN 0.308 nan 8.240 nan 0.000 0.435 19 I N 0.645 121.270 120.570 0.091 0.000 2.179 19 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 19 I C 2.134 178.334 176.117 0.138 0.000 1.088 19 I CA 1.178 62.541 61.300 0.106 0.000 1.357 19 I CB -1.274 36.783 38.000 0.095 0.000 1.051 19 I HN 0.177 nan 8.210 nan 0.000 0.409 20 F N 2.562 122.519 119.950 0.012 0.000 2.065 20 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 20 F C 2.449 178.226 175.800 -0.039 0.000 1.112 20 F CA 1.890 59.879 58.000 -0.018 0.000 1.212 20 F CB -0.309 38.651 39.000 -0.066 0.000 0.975 20 F HN 0.151 nan 8.300 nan 0.000 0.476 21 N N 0.388 119.221 118.700 0.221 0.000 2.149 21 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 21 N C 2.026 177.573 175.510 0.063 0.000 1.019 21 N CA 1.428 54.546 53.050 0.113 0.000 0.857 21 N CB -0.645 37.896 38.487 0.090 0.000 0.997 21 N HN 0.396 nan 8.380 nan 0.000 0.426 22 R N 1.463 122.018 120.500 0.092 0.000 2.070 22 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 22 R C 2.257 178.748 176.300 0.319 0.000 1.137 22 R CA 1.468 57.667 56.100 0.165 0.000 0.945 22 R CB -0.291 30.087 30.300 0.129 0.000 0.845 22 R HN 0.366 nan 8.270 nan 0.000 0.430 23 I N -1.335 119.344 120.570 0.181 0.000 2.928 23 I HA 0.226 4.396 4.170 -0.000 0.000 0.266 23 I C 0.582 176.577 176.117 -0.203 0.000 1.234 23 I CA 0.190 61.523 61.300 0.056 0.000 1.483 23 I CB -0.145 37.884 38.000 0.050 0.000 1.097 23 I HN 0.025 nan 8.210 nan 0.000 0.455 24 A N 1.869 124.526 122.820 -0.271 0.000 2.320 24 A HA 0.635 4.955 4.320 -0.000 0.000 0.287 24 A C 0.826 178.333 177.584 -0.128 0.000 1.181 24 A CA 0.091 51.924 52.037 -0.340 0.000 0.831 24 A CB 0.273 18.923 19.000 -0.585 0.000 1.102 24 A HN 0.439 nan 8.150 nan 0.000 0.513 25 G N 1.045 109.777 108.800 -0.114 0.000 3.022 25 G HA2 0.391 4.351 3.960 -0.000 0.000 0.157 25 G HA3 0.391 4.351 3.960 -0.000 0.000 0.157 25 G C 0.039 174.982 174.900 0.072 0.000 1.691 25 G CA 0.059 45.141 45.100 -0.029 0.000 1.079 25 G HN 0.722 nan 8.290 nan 0.000 0.549 26 E N -0.851 119.389 120.200 0.066 0.000 2.280 26 E HA 0.478 4.828 4.350 -0.000 0.000 0.264 26 E C 0.183 176.843 176.600 0.101 0.000 1.064 26 E CA -0.711 55.752 56.400 0.105 0.000 0.900 26 E CB 1.784 31.507 29.700 0.039 0.000 1.123 26 E HN 0.441 nan 8.360 nan 0.000 0.418 27 R N 0.277 120.795 120.500 0.030 0.000 2.637 27 R HA 0.373 4.713 4.340 -0.000 0.000 0.269 27 R C 0.042 176.256 176.300 -0.145 0.000 1.089 27 R CA -0.137 55.828 56.100 -0.226 0.000 1.177 27 R CB 0.344 30.443 30.300 -0.336 0.000 1.091 27 R HN 0.484 nan 8.270 nan 0.000 0.540 28 I N 1.282 121.745 120.570 -0.179 0.000 2.648 28 I HA 0.210 4.380 4.170 -0.000 0.000 0.304 28 I C 0.713 176.773 176.117 -0.096 0.000 1.009 28 I CA -0.922 60.313 61.300 -0.109 0.000 1.114 28 I CB 1.973 39.917 38.000 -0.094 0.000 1.293 28 I HN 0.756 nan 8.210 nan 0.000 0.449 42 I N 1.234 121.665 120.570 -0.233 0.000 2.752 42 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 42 I C -1.524 174.419 176.117 -0.289 0.000 1.219 42 I CA -0.812 60.427 61.300 -0.102 0.000 1.030 42 I CB 2.541 40.524 38.000 -0.028 0.000 1.259 42 I HN 0.096 nan 8.210 nan 0.000 0.423 43 Y N 2.537 122.882 120.300 0.074 0.000 2.485 43 Y HA 0.527 5.077 4.550 -0.000 0.000 0.345 43 Y C 0.456 176.302 175.900 -0.089 0.000 0.998 43 Y CA -0.892 57.214 58.100 0.010 0.000 1.059 43 Y CB 2.000 40.487 38.460 0.045 0.000 1.234 43 Y HN 0.506 nan 8.280 nan 0.000 0.461 44 S N 0.151 115.858 115.700 0.012 0.000 2.652 44 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 44 S C -0.071 174.367 174.600 -0.271 0.000 1.243 44 S CA -0.931 57.188 58.200 -0.136 0.000 0.999 44 S CB 0.920 64.047 63.200 -0.121 0.000 0.973 44 S HN 0.672 nan 8.310 nan 0.000 0.544 45 S N 0.788 116.179 115.700 -0.515 0.000 2.593 45 S HA 0.612 5.082 4.470 -0.000 0.000 0.269 45 S C 0.405 174.728 174.600 -0.461 0.000 1.334 45 S CA -0.592 57.167 58.200 -0.734 0.000 1.015 45 S CB 0.216 62.562 63.200 -1.424 0.000 0.912 45 S HN 1.244 nan 8.310 nan 0.000 0.541 46 A N 1.297 123.836 122.820 -0.468 0.000 2.346 46 A HA 0.330 4.650 4.320 -0.000 0.000 0.252 46 A C 1.334 178.697 177.584 -0.368 0.000 1.089 46 A CA -0.507 51.325 52.037 -0.343 0.000 0.797 46 A CB -0.098 18.741 19.000 -0.268 0.000 1.047 46 A HN 0.922 nan 8.150 nan 0.000 0.494 47 E N 0.704 120.808 120.200 -0.160 0.000 2.106 47 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 47 E C 1.752 178.318 176.600 -0.057 0.000 0.984 47 E CA 1.435 57.783 56.400 -0.086 0.000 0.806 47 E CB -0.258 29.447 29.700 0.008 0.000 0.750 47 E HN 0.974 nan 8.360 nan 0.000 0.458 48 W N 1.117 122.397 121.300 -0.033 0.000 2.632 48 W HA 0.041 4.701 4.660 -0.000 0.000 0.248 48 W C 0.046 176.551 176.519 -0.023 0.000 1.259 48 W CA 0.023 57.352 57.345 -0.026 0.000 1.288 48 W CB -0.612 28.835 29.460 -0.022 0.000 1.136 48 W HN -0.142 nan 8.180 nan 0.000 0.640 49 L N 3.023 123.911 121.223 -0.559 0.000 2.292 49 L HA 0.177 4.517 4.340 -0.000 0.000 0.284 49 L C 0.960 177.690 176.870 -0.232 0.000 1.065 49 L CA -0.298 54.247 54.840 -0.491 0.000 0.806 49 L CB 0.714 42.406 42.059 -0.612 0.000 1.175 49 L HN -0.144 nan 8.230 nan 0.000 0.431 50 N N 3.081 121.636 118.700 -0.241 0.000 2.410 50 N HA 0.078 4.818 4.740 -0.000 0.000 0.231 50 N C -1.119 174.206 175.510 -0.308 0.000 1.172 50 N CA 0.335 53.231 53.050 -0.256 0.000 0.849 50 N CB -0.044 38.271 38.487 -0.288 0.000 1.116 50 N HN 0.460 nan 8.380 nan 0.000 0.485 51 Y N -0.399 119.913 120.300 0.019 0.000 2.406 51 Y HA 0.196 4.746 4.550 -0.000 0.000 0.340 51 Y C -0.336 175.668 175.900 0.173 0.000 0.975 51 Y CA -1.362 56.831 58.100 0.155 0.000 1.056 51 Y CB 1.848 40.460 38.460 0.252 0.000 1.210 51 Y HN -0.150 nan 8.280 nan 0.000 0.448 52 D N 4.697 125.313 120.400 0.360 0.000 2.329 52 D HA 0.423 5.063 4.640 -0.000 0.000 0.232 52 D C -1.123 175.326 176.300 0.248 0.000 1.088 52 D CA -0.036 54.056 54.000 0.153 0.000 0.835 52 D CB 0.370 41.206 40.800 0.061 0.000 1.078 52 D HN 0.376 nan 8.370 nan 0.000 0.495 53 F N 0.574 120.507 119.950 -0.029 0.000 2.831 53 F HA 0.513 5.040 4.527 -0.000 0.000 0.318 53 F C -1.120 174.628 175.800 -0.087 0.000 1.174 53 F CA -1.199 56.733 58.000 -0.113 0.000 0.918 53 F CB 0.946 39.887 39.000 -0.098 0.000 1.364 53 F HN 0.118 nan 8.300 nan 0.000 0.475 54 N N 0.243 118.985 118.700 0.070 0.000 2.402 54 N HA 0.716 5.456 4.740 -0.000 0.000 0.294 54 N C -1.947 173.656 175.510 0.156 0.000 1.203 54 N CA -0.937 52.112 53.050 -0.002 0.000 0.838 54 N CB 1.844 40.332 38.487 0.001 0.000 1.306 54 N HN 0.289 nan 8.380 nan 0.000 0.510 55 L N 1.559 122.849 121.223 0.113 0.000 2.354 55 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 55 L C -0.765 176.302 176.870 0.329 0.000 1.005 55 L CA -0.673 54.283 54.840 0.193 0.000 0.819 55 L CB 1.626 43.647 42.059 -0.063 0.000 1.311 55 L HN 0.544 nan 8.230 nan 0.000 0.423 56 I N 1.442 122.233 120.570 0.368 0.000 2.569 56 I HA 0.442 4.612 4.170 -0.000 0.000 0.296 56 I C -0.409 175.911 176.117 0.338 0.000 1.028 56 I CA -0.090 61.402 61.300 0.319 0.000 1.082 56 I CB 1.737 39.838 38.000 0.168 0.000 1.264 56 I HN 0.576 nan 8.210 nan 0.000 0.429 68 F N -0.413 119.538 119.950 0.002 0.000 2.012 68 F HA 0.038 4.565 4.527 -0.000 0.000 0.289 68 F C 2.431 178.231 175.800 0.000 0.000 1.185 68 F CA 1.041 59.043 58.000 0.003 0.000 1.149 68 F CB -0.836 38.168 39.000 0.007 0.000 0.994 68 F HN 0.202 nan 8.300 nan 0.000 0.481 69 L N 0.136 121.502 121.223 0.237 0.000 2.010 69 L HA -0.351 3.989 4.340 -0.000 0.000 0.219 69 L C 2.542 179.453 176.870 0.068 0.000 1.077 69 L CA 1.770 56.679 54.840 0.115 0.000 0.773 69 L CB -0.725 41.381 42.059 0.078 0.000 0.892 69 L HN 0.300 nan 8.230 nan 0.000 0.436 70 A N -0.793 122.061 122.820 0.058 0.000 1.869 70 A HA -0.366 3.954 4.320 -0.000 0.000 0.218 70 A C 2.187 179.780 177.584 0.014 0.000 1.203 70 A CA 2.425 54.479 52.037 0.028 0.000 0.638 70 A CB -0.832 18.180 19.000 0.020 0.000 0.831 70 A HN 0.690 nan 8.150 nan 0.000 0.450 71 Q N -0.978 118.826 119.800 0.006 0.000 2.269 71 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 71 Q C 1.887 177.886 176.000 -0.002 0.000 0.946 71 Q CA 0.730 56.527 55.803 -0.010 0.000 0.877 71 Q CB -0.150 28.567 28.738 -0.036 0.000 0.963 71 Q HN 0.752 nan 8.270 nan 0.000 0.472 72 I N 0.261 120.843 120.570 0.020 0.000 2.163 72 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 72 I C 2.943 179.060 176.117 0.001 0.000 1.081 72 I CA 1.330 62.643 61.300 0.022 0.000 1.353 72 I CB -0.604 37.428 38.000 0.053 0.000 1.054 72 I HN 0.197 nan 8.210 nan 0.000 0.407 73 R N 0.785 121.287 120.500 0.004 0.000 2.113 73 R HA -0.289 4.051 4.340 -0.000 0.000 0.244 73 R C 2.043 178.337 176.300 -0.010 0.000 1.142 73 R CA 2.343 58.439 56.100 -0.007 0.000 0.953 73 R CB -1.744 28.558 30.300 0.002 0.000 0.860 73 R HN 0.605 nan 8.270 nan 0.000 0.438 74 Q N -0.173 119.623 119.800 -0.006 0.000 2.050 74 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 74 Q C 2.425 178.418 176.000 -0.010 0.000 0.980 74 Q CA 2.154 57.952 55.803 -0.008 0.000 0.840 74 Q CB -0.016 28.718 28.738 -0.008 0.000 0.898 74 Q HN 0.820 nan 8.270 nan 0.000 0.424 75 Q N -0.386 119.407 119.800 -0.012 0.000 2.083 75 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 75 Q C 2.129 178.121 176.000 -0.014 0.000 0.969 75 Q CA 1.136 56.931 55.803 -0.013 0.000 0.838 75 Q CB -0.154 28.575 28.738 -0.014 0.000 0.900 75 Q HN 0.499 nan 8.270 nan 0.000 0.436 76 A N 1.417 124.222 122.820 -0.023 0.000 1.902 76 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 76 A C 1.779 179.344 177.584 -0.032 0.000 1.181 76 A CA 1.586 53.599 52.037 -0.041 0.000 0.623 76 A CB -0.374 18.586 19.000 -0.067 0.000 0.818 76 A HN 0.322 nan 8.150 nan 0.000 0.443 77 E N -0.665 119.522 120.200 -0.021 0.000 2.274 77 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 77 E C 1.718 178.314 176.600 -0.007 0.000 0.996 77 E CA 0.615 57.007 56.400 -0.014 0.000 0.840 77 E CB -0.174 29.521 29.700 -0.009 0.000 0.772 77 E HN 0.709 nan 8.360 nan 0.000 0.491 78 I N 1.299 121.866 120.570 -0.005 0.000 2.252 78 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 78 I C 1.512 177.633 176.117 0.006 0.000 1.102 78 I CA 0.140 61.441 61.300 0.002 0.000 1.385 78 I CB -0.212 37.789 38.000 0.003 0.000 1.064 78 I HN 0.020 nan 8.210 nan 0.000 0.414 82 E N 0.879 121.084 120.200 0.008 0.000 2.307 82 E HA 0.348 4.698 4.350 -0.000 0.000 0.195 82 E C 0.887 177.496 176.600 0.014 0.000 0.975 82 E CA 0.324 56.731 56.400 0.012 0.000 0.878 82 E CB 0.825 30.538 29.700 0.021 0.000 0.845 82 E HN 0.222 nan 8.360 nan 0.000 0.488 83 A N 1.396 124.226 122.820 0.017 0.000 2.271 83 A HA 0.230 4.550 4.320 -0.000 0.000 0.288 83 A C 0.520 178.107 177.584 0.006 0.000 1.094 83 A CA -0.355 51.694 52.037 0.020 0.000 0.828 83 A CB 0.630 19.648 19.000 0.030 0.000 1.091 83 A HN -0.119 nan 8.150 nan 0.000 0.493 84 D N -0.673 119.729 120.400 0.003 0.000 2.324 84 D HA 0.151 4.791 4.640 -0.000 0.000 0.212 84 D C -0.188 176.119 176.300 0.012 0.000 0.984 84 D CA 1.206 55.207 54.000 0.003 0.000 0.885 84 D CB 0.535 41.327 40.800 -0.014 0.000 0.996 84 D HN 0.211 nan 8.370 nan 0.000 0.505 85 V N 1.649 121.576 119.914 0.023 0.000 2.760 85 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 85 V C -0.432 175.654 176.094 -0.014 0.000 1.077 85 V CA -0.731 61.567 62.300 -0.002 0.000 0.910 85 V CB 2.781 34.634 31.823 0.050 0.000 1.008 85 V HN -0.099 nan 8.190 nan 0.000 0.424 86 I N 4.745 125.286 120.570 -0.047 0.000 2.378 86 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 86 I C -0.493 175.599 176.117 -0.042 0.000 0.992 86 I CA -0.394 60.883 61.300 -0.039 0.000 1.154 86 I CB 1.806 39.764 38.000 -0.070 0.000 1.315 86 I HN 0.453 nan 8.210 nan 0.000 0.448 87 I N 6.661 127.228 120.570 -0.006 0.000 2.312 87 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 87 I C -0.109 176.049 176.117 0.069 0.000 1.031 87 I CA -0.183 61.121 61.300 0.007 0.000 1.293 87 I CB 0.554 38.558 38.000 0.007 0.000 1.403 87 I HN 0.403 nan 8.210 nan 0.000 0.484 91 N N 0.624 119.313 118.700 -0.019 0.000 2.469 91 N HA 0.540 5.280 4.740 -0.000 0.000 0.253 91 N C 1.025 176.562 175.510 0.044 0.000 0.970 91 N CA 0.323 53.375 53.050 0.002 0.000 0.940 91 N CB 1.625 40.131 38.487 0.031 0.000 1.128 91 N HN 1.181 nan 8.380 nan 0.000 0.503 92 G N 3.027 111.819 108.800 -0.013 0.000 2.432 92 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 92 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 92 G C 1.493 176.467 174.900 0.123 0.000 1.135 92 G CA 0.486 45.612 45.100 0.044 0.000 0.767 92 G HN 0.523 nan 8.290 nan 0.000 0.550 93 R N 0.507 121.049 120.500 0.071 0.000 2.127 93 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 93 R C 2.453 178.788 176.300 0.058 0.000 1.134 93 R CA 1.394 57.531 56.100 0.061 0.000 0.975 93 R CB -0.046 30.278 30.300 0.040 0.000 0.865 93 R HN 0.441 nan 8.270 nan 0.000 0.447 94 E N -1.054 119.185 120.200 0.065 0.000 2.276 94 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 94 E C 1.029 177.634 176.600 0.009 0.000 0.983 94 E CA 0.688 57.110 56.400 0.037 0.000 0.861 94 E CB 0.280 30.005 29.700 0.042 0.000 0.817 94 E HN 0.335 nan 8.360 nan 0.000 0.485 95 G N 1.266 110.102 108.800 0.059 0.000 2.632 95 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.224 95 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.224 95 G C -0.164 174.692 174.900 -0.073 0.000 1.341 95 G CA -0.315 44.724 45.100 -0.102 0.000 0.880 95 G HN 0.081 nan 8.290 nan 0.000 0.566 96 V N 2.065 121.808 119.914 -0.285 0.000 2.439 96 V HA 0.493 4.612 4.120 -0.000 0.000 0.271 96 V C 1.413 177.473 176.094 -0.057 0.000 1.040 96 V CA 0.570 62.792 62.300 -0.129 0.000 1.002 96 V CB 0.204 31.916 31.823 -0.186 0.000 1.000 96 V HN 1.336 nan 8.190 nan 0.000 0.477 97 T N 2.461 117.022 114.554 0.010 0.000 2.874 97 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 97 T C 1.319 176.027 174.700 0.013 0.000 0.994 97 T CA -0.049 62.055 62.100 0.006 0.000 1.015 97 T CB 1.774 70.658 68.868 0.025 0.000 1.028 97 T HN 0.664 nan 8.240 nan 0.000 0.523 98 A N 1.261 124.074 122.820 -0.013 0.000 1.972 98 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 98 A C 2.623 180.199 177.584 -0.012 0.000 1.169 98 A CA 1.724 53.751 52.037 -0.017 0.000 0.635 98 A CB -1.528 17.444 19.000 -0.047 0.000 0.810 98 A HN 1.259 nan 8.150 nan 0.000 0.446 99 A N 0.357 123.163 122.820 -0.023 0.000 1.883 99 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 99 A C 1.799 179.436 177.584 0.088 0.000 1.186 99 A CA 1.908 53.948 52.037 0.005 0.000 0.624 99 A CB -0.676 18.343 19.000 0.031 0.000 0.822 99 A HN 0.502 nan 8.150 nan 0.000 0.444 100 D N -0.367 120.109 120.400 0.128 0.000 2.149 100 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 100 D C 1.865 178.318 176.300 0.254 0.000 0.990 100 D CA 1.526 55.671 54.000 0.241 0.000 0.839 100 D CB -0.388 40.542 40.800 0.217 0.000 0.948 100 D HN 0.673 nan 8.370 nan 0.000 0.460 101 E N 0.463 120.749 120.200 0.143 0.000 2.153 101 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 101 E C 1.892 178.510 176.600 0.031 0.000 0.988 101 E CA 0.658 57.120 56.400 0.103 0.000 0.811 101 E CB 0.114 29.855 29.700 0.069 0.000 0.746 101 E HN 0.262 nan 8.360 nan 0.000 0.466 102 E N 0.365 120.576 120.200 0.018 0.000 2.152 102 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 102 E C 2.313 178.873 176.600 -0.065 0.000 0.983 102 E CA 0.508 56.895 56.400 -0.021 0.000 0.818 102 E CB -0.179 29.516 29.700 -0.008 0.000 0.758 102 E HN 0.147 nan 8.360 nan 0.000 0.467 103 V N 1.977 121.864 119.914 -0.045 0.000 2.261 103 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 103 V C 2.519 178.369 176.094 -0.406 0.000 1.047 103 V CA 1.867 64.061 62.300 -0.177 0.000 1.015 103 V CB -1.089 30.683 31.823 -0.086 0.000 0.642 103 V HN 0.242 nan 8.190 nan 0.000 0.446 104 A N 0.008 122.619 122.820 -0.347 0.000 1.873 104 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 104 A C 2.297 179.399 177.584 -0.804 0.000 1.193 104 A CA 2.447 54.254 52.037 -0.385 0.000 0.629 104 A CB -0.589 18.405 19.000 -0.009 0.000 0.826 104 A HN 0.556 nan 8.150 nan 0.000 0.447 105 K N -0.703 119.356 120.400 -0.568 0.000 2.103 105 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 105 K C 1.787 178.222 176.600 -0.275 0.000 1.048 105 K CA 1.590 57.603 56.287 -0.457 0.000 0.930 105 K CB -0.376 32.056 32.500 -0.113 0.000 0.716 105 K HN 0.591 nan 8.250 nan 0.000 0.444 106 I N 0.884 121.323 120.570 -0.219 0.000 2.252 106 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 106 I C 1.906 177.954 176.117 -0.115 0.000 1.102 106 I CA 1.089 62.313 61.300 -0.126 0.000 1.385 106 I CB -0.155 37.779 38.000 -0.111 0.000 1.064 106 I HN 0.095 nan 8.210 nan 0.000 0.414 107 L N -0.349 120.752 121.223 -0.203 0.000 2.549 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.229 107 L C 2.009 178.990 176.870 0.184 0.000 1.158 107 L CA 0.466 55.252 54.840 -0.091 0.000 0.842 107 L CB -0.490 41.392 42.059 -0.296 0.000 0.952 107 L HN 0.272 nan 8.230 nan 0.000 0.452 108 Y N -0.088 120.283 120.300 0.118 0.000 2.509 108 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 108 Y C 2.382 178.301 175.900 0.031 0.000 1.133 108 Y CA 0.334 58.469 58.100 0.059 0.000 1.283 108 Y CB -0.614 37.840 38.460 -0.010 0.000 1.001 108 Y HN 0.095 nan 8.280 nan 0.000 0.555 109 R N -0.855 119.741 120.500 0.160 0.000 2.316 109 R HA -0.006 4.334 4.340 -0.000 0.000 0.202 109 R C 0.622 176.962 176.300 0.066 0.000 1.029 109 R CA 0.638 56.790 56.100 0.087 0.000 1.018 109 R CB -0.011 30.317 30.300 0.046 0.000 0.888 109 R HN -0.028 nan 8.270 nan 0.000 0.471 110 T N -0.608 113.995 114.554 0.081 0.000 2.856 110 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 110 T C 0.433 175.169 174.700 0.060 0.000 1.008 110 T CA -0.725 61.407 62.100 0.054 0.000 0.997 110 T CB 1.524 70.410 68.868 0.030 0.000 0.992 110 T HN -0.032 nan 8.240 nan 0.000 0.454 111 K N 1.894 122.318 120.400 0.040 0.000 2.459 111 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 111 K C 0.491 177.101 176.600 0.017 0.000 1.030 111 K CA 0.342 56.648 56.287 0.033 0.000 1.026 111 K CB 0.246 32.769 32.500 0.039 0.000 0.809 111 K HN 0.376 nan 8.250 nan 0.000 0.504 112 K N 2.432 122.837 120.400 0.008 0.000 2.382 112 K HA 0.070 4.390 4.320 -0.000 0.000 0.275 112 K C -2.406 174.156 176.600 -0.064 0.000 1.009 112 K CA -1.597 54.674 56.287 -0.025 0.000 0.970 112 K CB 0.259 32.746 32.500 -0.021 0.000 0.934 112 K HN -0.082 nan 8.250 nan 0.000 0.479 113 P HA 0.028 nan 4.420 nan 0.000 0.271 113 P C -0.804 176.370 177.300 -0.209 0.000 1.220 113 P CA -0.152 62.760 63.100 -0.314 0.000 0.768 113 P CB 0.712 31.880 31.700 -0.886 0.000 0.848 114 V N 4.578 124.423 119.914 -0.115 0.000 2.495 114 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 114 V C 0.263 176.334 176.094 -0.039 0.000 1.031 114 V CA -0.722 61.499 62.300 -0.131 0.000 0.871 114 V CB 2.201 33.822 31.823 -0.337 0.000 0.988 114 V HN 0.267 nan 8.190 nan 0.000 0.432 115 V N 5.648 125.546 119.914 -0.026 0.000 2.459 115 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 115 V C -0.316 175.808 176.094 0.050 0.000 1.029 115 V CA -0.698 61.639 62.300 0.063 0.000 0.874 115 V CB 1.736 33.569 31.823 0.016 0.000 0.985 115 V HN 0.671 nan 8.190 nan 0.000 0.438 116 L N 4.954 126.243 121.223 0.109 0.000 2.265 116 L HA 0.772 5.112 4.340 -0.000 0.000 0.288 116 L C 0.303 177.169 176.870 -0.008 0.000 1.058 116 L CA 0.043 54.883 54.840 0.001 0.000 0.809 116 L CB 0.771 42.846 42.059 0.026 0.000 1.179 116 L HN 0.784 nan 8.230 nan 0.000 0.429 117 A N 5.464 128.211 122.820 -0.121 0.000 2.291 117 A HA 0.654 4.974 4.320 -0.000 0.000 0.311 117 A C -0.953 176.493 177.584 -0.230 0.000 1.224 117 A CA -0.575 51.399 52.037 -0.105 0.000 0.821 117 A CB 0.988 19.952 19.000 -0.060 0.000 1.172 117 A HN 0.485 nan 8.150 nan 0.000 0.494 118 V N 4.187 123.935 119.914 -0.277 0.000 2.304 118 V HA 0.138 4.258 4.120 -0.000 0.000 0.262 118 V C 0.459 176.418 176.094 -0.225 0.000 1.061 118 V CA -0.551 61.505 62.300 -0.406 0.000 0.872 118 V CB 0.137 31.518 31.823 -0.737 0.000 1.077 118 V HN 0.915 nan 8.190 nan 0.000 0.480 119 N N 3.360 121.966 118.700 -0.156 0.000 2.379 119 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 119 N C 0.639 176.116 175.510 -0.055 0.000 1.254 119 N CA -0.198 52.805 53.050 -0.077 0.000 0.958 119 N CB 0.364 38.823 38.487 -0.046 0.000 1.208 119 N HN 0.587 nan 8.380 nan 0.000 0.532 120 K N -0.638 119.749 120.400 -0.023 0.000 3.281 120 K HA -0.174 4.146 4.320 -0.000 0.000 0.295 120 K C -0.718 175.882 176.600 -0.000 0.000 1.233 120 K CA 0.435 56.719 56.287 -0.004 0.000 0.866 120 K CB -1.956 30.546 32.500 0.003 0.000 1.265 120 K HN 0.449 nan 8.250 nan 0.000 0.482 121 L N 1.893 123.109 121.223 -0.011 0.000 2.358 121 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 121 L C 0.975 177.848 176.870 0.004 0.000 1.136 121 L CA -0.436 54.403 54.840 -0.002 0.000 0.970 121 L CB 0.446 42.495 42.059 -0.017 0.000 1.314 121 L HN 0.059 nan 8.230 nan 0.000 0.427 122 D N 1.193 121.599 120.400 0.010 0.000 2.350 122 D HA -0.029 4.610 4.640 -0.000 0.000 0.216 122 D C 0.613 176.911 176.300 -0.003 0.000 0.968 122 D CA 0.888 54.893 54.000 0.009 0.000 0.894 122 D CB 0.265 41.072 40.800 0.013 0.000 0.909 122 D HN 0.448 nan 8.370 nan 0.000 0.520 130 I N 0.957 121.459 120.570 -0.114 0.000 2.468 130 I HA 0.735 4.905 4.170 -0.000 0.000 0.285 130 I C -0.475 175.822 176.117 0.300 0.000 1.039 130 I CA -0.569 60.921 61.300 0.317 0.000 1.074 130 I CB 0.893 38.986 38.000 0.155 0.000 1.228 130 I HN 0.410 nan 8.210 nan 0.000 0.436 131 Y N 3.955 124.370 120.300 0.191 0.000 2.680 131 Y HA 0.436 4.986 4.550 -0.000 0.000 0.217 131 Y C 0.559 176.456 175.900 -0.005 0.000 1.016 131 Y CA -0.178 57.913 58.100 -0.015 0.000 1.430 131 Y CB -0.559 37.808 38.460 -0.155 0.000 1.168 131 Y HN 0.327 nan 8.280 nan 0.000 0.486 132 D N -0.290 120.191 120.400 0.136 0.000 3.068 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.327 132 D C 0.044 176.297 176.300 -0.079 0.000 1.361 132 D CA -0.050 53.923 54.000 -0.044 0.000 0.877 132 D CB -0.657 39.986 40.800 -0.261 0.000 1.088 132 D HN 0.112 nan 8.370 nan 0.000 0.489 133 F N -0.793 119.238 119.950 0.134 0.000 2.664 133 F HA 0.045 4.572 4.527 -0.000 0.000 0.296 133 F C 1.713 177.584 175.800 0.119 0.000 1.125 133 F CA 0.163 58.201 58.000 0.064 0.000 1.444 133 F CB 0.003 38.994 39.000 -0.016 0.000 1.114 133 F HN 0.146 nan 8.300 nan 0.000 0.576 134 Y N 0.124 120.606 120.300 0.303 0.000 2.128 134 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 134 Y C 2.662 178.744 175.900 0.303 0.000 1.154 134 Y CA 1.837 60.133 58.100 0.328 0.000 1.149 134 Y CB -0.824 37.891 38.460 0.426 0.000 0.976 134 Y HN -0.110 nan 8.280 nan 0.000 0.505 135 S N 0.143 116.090 115.700 0.411 0.000 2.444 135 S HA -0.237 4.233 4.470 -0.000 0.000 0.244 135 S C 1.847 176.607 174.600 0.265 0.000 1.025 135 S CA 1.253 59.646 58.200 0.322 0.000 0.995 135 S CB -0.574 62.739 63.200 0.188 0.000 0.781 135 S HN 0.372 nan 8.310 nan 0.000 0.496 136 L N 0.117 121.517 121.223 0.294 0.000 2.376 136 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 136 L C 1.741 178.761 176.870 0.249 0.000 1.133 136 L CA 0.545 55.599 54.840 0.358 0.000 0.816 136 L CB -0.551 41.829 42.059 0.535 0.000 0.933 136 L HN 0.502 nan 8.230 nan 0.000 0.449 137 G N -0.606 108.301 108.800 0.178 0.000 2.137 137 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 137 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 137 G C 0.259 175.015 174.900 -0.239 0.000 1.002 137 G CA -0.001 45.080 45.100 -0.031 0.000 0.702 137 G HN 0.364 nan 8.290 nan 0.000 0.515 138 F N 0.787 120.872 119.950 0.225 0.000 2.698 138 F HA 0.463 4.990 4.527 -0.000 0.000 0.304 138 F C 1.796 177.646 175.800 0.084 0.000 1.108 138 F CA 0.605 58.704 58.000 0.166 0.000 1.263 138 F CB 0.635 39.766 39.000 0.219 0.000 1.013 138 F HN 0.753 nan 8.300 nan 0.000 0.532 139 G N 0.962 109.874 108.800 0.186 0.000 2.512 139 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 139 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 139 G C -0.047 174.643 174.900 -0.351 0.000 1.199 139 G CA -0.296 44.863 45.100 0.098 0.000 0.941 139 G HN 0.344 nan 8.290 nan 0.000 0.569 140 E N 2.358 122.386 120.200 -0.285 0.000 2.491 140 E HA 0.311 4.661 4.350 -0.000 0.000 0.250 140 E C -2.018 174.225 176.600 -0.595 0.000 1.061 140 E CA -0.917 55.166 56.400 -0.529 0.000 0.942 140 E CB 0.268 29.755 29.700 -0.355 0.000 0.957 140 E HN 0.206 nan 8.360 nan 0.000 0.480 141 P HA 0.060 nan 4.420 nan 0.000 0.279 141 P C -1.378 175.631 177.300 -0.484 0.000 1.239 141 P CA 0.126 62.983 63.100 -0.405 0.000 0.789 141 P CB 0.323 31.843 31.700 -0.301 0.000 0.933 142 Y N 3.679 123.889 120.300 -0.150 0.000 2.417 142 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 142 Y C -1.781 174.040 175.900 -0.132 0.000 0.961 142 Y CA -2.483 55.552 58.100 -0.108 0.000 1.215 142 Y CB 1.265 39.674 38.460 -0.084 0.000 1.120 142 Y HN 0.277 nan 8.280 nan 0.000 0.499 143 P HA 0.200 nan 4.420 nan 0.000 0.276 143 P C -0.561 176.739 177.300 0.000 0.000 1.253 143 P CA 0.235 63.305 63.100 -0.050 0.000 0.766 143 P CB 1.012 32.685 31.700 -0.046 0.000 0.845 144 I N -0.949 119.609 120.570 -0.020 0.000 3.239 144 I HA 0.793 4.963 4.170 -0.000 0.000 0.314 144 I C -0.719 175.397 176.117 -0.002 0.000 1.126 144 I CA -1.234 60.068 61.300 0.004 0.000 0.973 144 I CB 2.432 40.440 38.000 0.012 0.000 1.252 144 I HN 0.159 nan 8.210 nan 0.000 0.463 145 S N 0.779 116.487 115.700 0.013 0.000 2.680 145 S HA 0.471 4.941 4.470 -0.000 0.000 0.262 145 S C 0.550 175.161 174.600 0.018 0.000 1.138 145 S CA -0.099 58.112 58.200 0.017 0.000 1.072 145 S CB 1.009 64.226 63.200 0.030 0.000 1.097 145 S HN 1.092 nan 8.310 nan 0.000 0.468 146 G N 2.703 111.511 108.800 0.012 0.000 2.479 146 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 146 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 146 G C 1.184 176.072 174.900 -0.021 0.000 1.115 146 G CA 1.601 46.704 45.100 0.004 0.000 0.757 146 G HN 0.669 nan 8.290 nan 0.000 0.560 147 T N -0.447 114.105 114.554 -0.003 0.000 2.614 147 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 147 T C 1.418 176.068 174.700 -0.084 0.000 1.055 147 T CA 1.082 63.176 62.100 -0.010 0.000 1.162 147 T CB -0.188 68.724 68.868 0.073 0.000 0.863 147 T HN 0.357 nan 8.240 nan 0.000 0.414 148 H N -0.849 118.191 119.070 -0.050 0.000 2.750 148 H HA 0.342 4.898 4.556 -0.000 0.000 0.239 148 H C 1.330 176.608 175.328 -0.084 0.000 1.210 148 H CA 0.326 56.332 56.048 -0.069 0.000 0.936 148 H CB 0.143 29.874 29.762 -0.051 0.000 2.074 148 H HN 0.547 nan 8.280 nan 0.000 0.622 149 G N 1.525 110.314 108.800 -0.017 0.000 2.225 149 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.272 149 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.272 149 G C 0.491 175.396 174.900 0.007 0.000 0.996 149 G CA 0.464 45.536 45.100 -0.046 0.000 0.710 149 G HN 0.370 nan 8.290 nan 0.000 0.522 150 L N -0.410 120.832 121.223 0.032 0.000 2.455 150 L HA 0.430 4.770 4.340 -0.000 0.000 0.272 150 L C 1.791 178.682 176.870 0.034 0.000 1.174 150 L CA 1.101 55.958 54.840 0.029 0.000 0.869 150 L CB 0.741 42.813 42.059 0.022 0.000 1.130 150 L HN 0.824 nan 8.230 nan 0.000 0.474 151 G N 2.626 111.451 108.800 0.043 0.000 2.179 151 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 151 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 151 G C 0.783 175.723 174.900 0.065 0.000 0.977 151 G CA 0.336 45.472 45.100 0.060 0.000 0.641 151 G HN 0.562 nan 8.290 nan 0.000 0.533 152 L N 0.508 121.774 121.223 0.072 0.000 2.156 152 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 152 L C 3.081 180.019 176.870 0.114 0.000 1.095 152 L CA 1.500 56.401 54.840 0.102 0.000 0.770 152 L CB -0.770 41.387 42.059 0.164 0.000 0.914 152 L HN 0.350 nan 8.230 nan 0.000 0.439 153 G N 0.045 108.915 108.800 0.117 0.000 2.446 153 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 153 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 153 G C 1.129 176.063 174.900 0.057 0.000 1.168 153 G CA 0.965 46.134 45.100 0.114 0.000 0.771 153 G HN 0.289 nan 8.290 nan 0.000 0.551 154 D N 0.040 120.458 120.400 0.030 0.000 2.117 154 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 154 D C 2.414 178.537 176.300 -0.294 0.000 0.987 154 D CA 0.586 54.575 54.000 -0.018 0.000 0.829 154 D CB -0.420 40.467 40.800 0.144 0.000 0.961 154 D HN 0.228 nan 8.370 nan 0.000 0.460 155 L N 0.700 121.746 121.223 -0.294 0.000 1.989 155 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 155 L C 2.202 178.812 176.870 -0.433 0.000 1.071 155 L CA 1.530 56.061 54.840 -0.515 0.000 0.749 155 L CB -0.617 41.315 42.059 -0.213 0.000 0.890 155 L HN 0.005 nan 8.230 nan 0.000 0.431 156 L N -0.812 120.276 121.223 -0.225 0.000 2.141 156 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 156 L C 2.190 178.808 176.870 -0.420 0.000 1.094 156 L CA 0.971 55.657 54.840 -0.255 0.000 0.763 156 L CB -0.831 41.235 42.059 0.011 0.000 0.908 156 L HN 0.266 nan 8.230 nan 0.000 0.437 157 D N 0.473 120.752 120.400 -0.202 0.000 2.104 157 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 157 D C 2.258 178.320 176.300 -0.396 0.000 0.994 157 D CA 1.610 55.486 54.000 -0.206 0.000 0.830 157 D CB -0.086 40.688 40.800 -0.044 0.000 0.959 157 D HN 0.314 nan 8.370 nan 0.000 0.452 158 A N 0.342 122.899 122.820 -0.439 0.000 1.898 158 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 158 A C 2.514 179.842 177.584 -0.427 0.000 1.181 158 A CA 1.189 52.968 52.037 -0.430 0.000 0.620 158 A CB -0.752 17.897 19.000 -0.584 0.000 0.819 158 A HN 0.140 nan 8.150 nan 0.000 0.442 159 V N -0.068 119.563 119.914 -0.471 0.000 2.255 159 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 159 V C 3.048 178.631 176.094 -0.852 0.000 1.051 159 V CA 2.096 64.117 62.300 -0.466 0.000 1.018 159 V CB -1.214 30.306 31.823 -0.505 0.000 0.641 159 V HN 0.608 nan 8.190 nan 0.000 0.445 160 A N -0.862 121.222 122.820 -1.227 0.000 2.019 160 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 160 A C 2.120 179.067 177.584 -1.061 0.000 1.164 160 A CA 1.680 52.635 52.037 -1.804 0.000 0.644 160 A CB -0.499 17.425 19.000 -1.794 0.000 0.805 160 A HN 0.642 nan 8.150 nan 0.000 0.449 161 E N -0.904 118.885 120.200 -0.685 0.000 2.153 161 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 161 E C 1.580 177.949 176.600 -0.384 0.000 0.988 161 E CA 1.080 57.203 56.400 -0.462 0.000 0.811 161 E CB -0.186 29.235 29.700 -0.465 0.000 0.746 161 E HN 0.711 nan 8.360 nan 0.000 0.466 162 H N -0.922 117.998 119.070 -0.249 0.000 2.529 162 H HA -0.053 4.503 4.556 -0.000 0.000 0.277 162 H C 1.669 177.053 175.328 0.092 0.000 0.999 162 H CA 0.591 56.598 56.048 -0.069 0.000 1.256 162 H CB 0.057 29.787 29.762 -0.052 0.000 1.402 162 H HN 0.182 nan 8.280 nan 0.000 0.566 163 F N 2.210 122.148 119.950 -0.019 0.000 2.095 163 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 163 F C 2.473 178.273 175.800 0.000 0.000 1.104 163 F CA 1.146 59.130 58.000 -0.027 0.000 1.232 163 F CB -0.630 38.331 39.000 -0.066 0.000 0.987 163 F HN 0.254 nan 8.300 nan 0.000 0.475 164 K N -0.146 120.373 120.400 0.198 0.000 2.211 164 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 164 K C 1.051 177.713 176.600 0.103 0.000 1.047 164 K CA 1.764 58.123 56.287 0.119 0.000 0.935 164 K CB -0.482 32.064 32.500 0.077 0.000 0.728 164 K HN 0.194 nan 8.250 nan 0.000 0.452 165 N N 0.925 119.697 118.700 0.119 0.000 2.336 165 N HA 0.135 4.875 4.740 -0.000 0.000 0.189 165 N C 0.230 175.801 175.510 0.101 0.000 1.113 165 N CA 0.125 53.241 53.050 0.111 0.000 0.858 165 N CB 0.092 38.657 38.487 0.129 0.000 0.970 165 N HN 0.214 nan 8.380 nan 0.000 0.471 166 I N 3.071 123.702 120.570 0.101 0.000 2.742 166 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 166 I C -1.791 174.353 176.117 0.045 0.000 1.186 166 I CA -1.171 60.168 61.300 0.064 0.000 1.417 166 I CB 0.087 38.108 38.000 0.035 0.000 1.377 166 I HN -0.194 nan 8.210 nan 0.000 0.556 167 P HA 0.043 nan 4.420 nan 0.000 0.266 167 P C -0.049 177.255 177.300 0.006 0.000 1.195 167 P CA -0.041 63.079 63.100 0.033 0.000 0.768 167 P CB 0.685 32.407 31.700 0.038 0.000 0.838 168 E N 0.151 120.353 120.200 0.005 0.000 2.033 168 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 168 E C 0.167 176.737 176.600 -0.050 0.000 0.979 168 E CA 1.213 57.603 56.400 -0.016 0.000 0.802 168 E CB -0.629 29.069 29.700 -0.005 0.000 0.763 168 E HN 0.440 nan 8.360 nan 0.000 0.449 169 T N 1.721 116.239 114.554 -0.059 0.000 2.749 169 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 169 T C -0.178 174.405 174.700 -0.195 0.000 0.936 169 T CA -0.375 61.630 62.100 -0.158 0.000 1.060 169 T CB 0.862 69.640 68.868 -0.150 0.000 0.904 169 T HN -0.090 nan 8.240 nan 0.000 0.500 170 K N 2.999 123.239 120.400 -0.267 0.000 2.339 170 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 170 K C -1.023 175.411 176.600 -0.278 0.000 0.986 170 K CA -0.535 55.643 56.287 -0.181 0.000 0.866 170 K CB 1.110 33.553 32.500 -0.094 0.000 1.103 170 K HN 0.569 nan 8.250 nan 0.000 0.441 171 Y N 0.989 121.291 120.300 0.002 0.000 2.519 171 Y HA 0.176 4.726 4.550 -0.000 0.000 0.324 171 Y C 0.826 176.721 175.900 -0.008 0.000 1.214 171 Y CA -0.850 57.248 58.100 -0.003 0.000 1.260 171 Y CB 0.940 39.397 38.460 -0.006 0.000 1.311 171 Y HN 0.560 nan 8.280 nan 0.000 0.505 172 N N 0.804 119.613 118.700 0.181 0.000 2.305 172 N HA -0.118 4.622 4.740 -0.000 0.000 0.232 172 N C 0.855 176.403 175.510 0.064 0.000 1.274 172 N CA 0.424 53.525 53.050 0.084 0.000 0.870 172 N CB 0.566 39.087 38.487 0.055 0.000 1.105 172 N HN 0.724 nan 8.380 nan 0.000 0.436 173 E N 0.560 120.780 120.200 0.034 0.000 2.208 173 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 173 E C 0.918 177.518 176.600 -0.001 0.000 0.988 173 E CA 0.825 57.240 56.400 0.024 0.000 0.828 173 E CB 0.087 29.798 29.700 0.019 0.000 0.763 173 E HN 0.632 nan 8.360 nan 0.000 0.478 174 E N -0.421 119.767 120.200 -0.019 0.000 2.204 174 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 174 E C -0.224 176.305 176.600 -0.118 0.000 0.989 174 E CA 0.207 56.572 56.400 -0.058 0.000 0.824 174 E CB 0.232 29.898 29.700 -0.056 0.000 0.756 174 E HN 0.006 nan 8.360 nan 0.000 0.477 175 V N 1.658 121.508 119.914 -0.107 0.000 2.585 175 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 175 V C 0.501 176.487 176.094 -0.180 0.000 1.035 175 V CA 0.320 62.508 62.300 -0.188 0.000 1.084 175 V CB 0.683 32.411 31.823 -0.158 0.000 0.953 175 V HN 0.112 nan 8.190 nan 0.000 0.483 176 I N 5.482 125.879 120.570 -0.288 0.000 2.312 176 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 176 I C 0.193 176.350 176.117 0.068 0.000 1.008 176 I CA -0.107 61.125 61.300 -0.113 0.000 1.226 176 I CB 0.954 38.856 38.000 -0.163 0.000 1.371 176 I HN 0.631 nan 8.210 nan 0.000 0.468 177 Q N 7.009 126.859 119.800 0.084 0.000 2.257 177 Q HA 0.601 4.941 4.340 -0.000 0.000 0.255 177 Q C -0.984 175.139 176.000 0.204 0.000 0.920 177 Q CA -0.516 55.325 55.803 0.065 0.000 0.927 177 Q CB 1.977 30.726 28.738 0.018 0.000 1.229 177 Q HN 0.586 nan 8.270 nan 0.000 0.433 178 F N -0.486 119.510 119.950 0.077 0.000 2.664 178 F HA 0.820 5.347 4.527 -0.000 0.000 0.317 178 F C -1.004 174.836 175.800 0.066 0.000 1.108 178 F CA -1.352 56.690 58.000 0.070 0.000 0.957 178 F CB 0.949 39.995 39.000 0.078 0.000 1.365 178 F HN 0.658 nan 8.300 nan 0.000 0.475 179 C N 1.485 120.915 119.300 0.215 0.000 3.090 179 C HA 0.843 5.303 4.460 -0.000 0.000 0.305 179 C C -1.494 173.613 174.990 0.196 0.000 1.292 179 C CA -0.932 58.138 59.018 0.087 0.000 1.482 179 C CB 1.361 29.133 27.740 0.053 0.000 1.897 179 C HN 0.991 nan 8.230 nan 0.000 0.469 180 L N 2.913 124.209 121.223 0.121 0.000 2.317 180 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 180 L C 0.105 177.012 176.870 0.062 0.000 1.024 180 L CA -0.121 54.779 54.840 0.101 0.000 0.810 180 L CB 1.220 43.328 42.059 0.082 0.000 1.240 180 L HN 0.997 nan 8.230 nan 0.000 0.427 181 I N -0.456 120.147 120.570 0.055 0.000 2.969 181 I HA 1.030 5.200 4.170 -0.000 0.000 0.307 181 I C -0.052 176.089 176.117 0.040 0.000 1.149 181 I CA -0.585 60.744 61.300 0.048 0.000 1.008 181 I CB 2.612 40.648 38.000 0.060 0.000 1.232 181 I HN 0.587 nan 8.210 nan 0.000 0.435 182 G N 2.278 111.104 108.800 0.043 0.000 2.347 182 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 182 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 182 G C -1.373 173.553 174.900 0.044 0.000 1.481 182 G CA -0.980 44.147 45.100 0.045 0.000 0.914 182 G HN 1.098 nan 8.290 nan 0.000 0.638 183 R N 0.101 120.631 120.500 0.050 0.000 2.784 183 R HA 0.436 4.776 4.340 -0.000 0.000 0.266 183 R C -2.356 173.967 176.300 0.038 0.000 1.044 183 R CA -0.721 55.406 56.100 0.046 0.000 1.151 183 R CB -0.166 30.165 30.300 0.051 0.000 1.037 183 R HN 0.238 nan 8.270 nan 0.000 0.478 184 P HA -0.046 nan 4.420 nan 0.000 0.265 184 P C -0.811 176.508 177.300 0.032 0.000 1.193 184 P CA 0.291 63.411 63.100 0.033 0.000 0.765 184 P CB 0.292 32.014 31.700 0.035 0.000 0.823 185 N N -0.052 118.664 118.700 0.027 0.000 2.741 185 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 185 N C 0.832 176.357 175.510 0.026 0.000 1.112 185 N CA 1.051 54.116 53.050 0.025 0.000 0.750 185 N CB -1.845 36.658 38.487 0.026 0.000 1.119 185 N HN 0.366 nan 8.380 nan 0.000 0.561 186 V N -3.296 116.635 119.914 0.028 0.000 2.626 186 V HA 0.198 4.318 4.120 -0.000 0.000 0.252 186 V C 1.746 177.852 176.094 0.019 0.000 1.067 186 V CA 1.938 64.254 62.300 0.028 0.000 1.081 186 V CB -0.463 31.376 31.823 0.027 0.000 0.686 186 V HN 0.649 nan 8.190 nan 0.000 0.468 187 G N -0.304 108.505 108.800 0.015 0.000 2.147 187 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.128 187 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.128 187 G C 0.510 175.412 174.900 0.004 0.000 1.026 187 G CA 0.225 45.331 45.100 0.009 0.000 0.693 187 G HN 0.445 nan 8.290 nan 0.000 0.499 188 K N 0.491 120.896 120.400 0.007 0.000 2.020 188 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 188 K C 2.595 179.196 176.600 0.001 0.000 1.050 188 K CA 1.840 58.131 56.287 0.007 0.000 0.929 188 K CB -0.284 32.224 32.500 0.013 0.000 0.714 188 K HN 0.280 nan 8.250 nan 0.000 0.443 189 S N 0.708 116.407 115.700 -0.002 0.000 2.382 189 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 189 S C 2.081 176.672 174.600 -0.014 0.000 1.027 189 S CA 1.457 59.651 58.200 -0.010 0.000 0.991 189 S CB -0.136 63.059 63.200 -0.008 0.000 0.823 189 S HN 0.258 nan 8.310 nan 0.000 0.469 190 S N 1.769 117.464 115.700 -0.009 0.000 2.368 190 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 190 S C 1.815 176.405 174.600 -0.015 0.000 1.029 190 S CA 0.817 59.011 58.200 -0.010 0.000 0.988 190 S CB -0.432 62.766 63.200 -0.003 0.000 0.838 190 S HN 0.354 nan 8.310 nan 0.000 0.462 191 L N 1.141 122.356 121.223 -0.015 0.000 2.012 191 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 191 L C 2.420 179.269 176.870 -0.034 0.000 1.073 191 L CA 0.980 55.807 54.840 -0.022 0.000 0.748 191 L CB -0.665 41.383 42.059 -0.019 0.000 0.891 191 L HN 0.202 nan 8.230 nan 0.000 0.431 192 V N 0.129 120.024 119.914 -0.033 0.000 2.295 192 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 192 V C 2.220 178.260 176.094 -0.090 0.000 1.049 192 V CA 1.951 64.215 62.300 -0.060 0.000 1.024 192 V CB -0.642 31.150 31.823 -0.052 0.000 0.648 192 V HN 0.495 nan 8.190 nan 0.000 0.447 193 N N 0.273 118.936 118.700 -0.061 0.000 2.120 193 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 193 N C 1.009 176.489 175.510 -0.050 0.000 1.024 193 N CA 1.132 54.148 53.050 -0.057 0.000 0.852 193 N CB -0.553 37.912 38.487 -0.035 0.000 1.003 193 N HN 0.524 nan 8.380 nan 0.000 0.424 197 G N -0.212 108.563 108.800 -0.043 0.000 2.848 197 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.208 197 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.208 197 G C 0.511 175.416 174.900 0.008 0.000 1.152 197 G CA 0.001 45.093 45.100 -0.013 0.000 0.789 197 G HN 0.317 nan 8.290 nan 0.000 0.531 198 E N 0.105 120.319 120.200 0.023 0.000 2.398 198 E HA 0.123 4.472 4.350 -0.000 0.000 0.263 198 E C 0.848 177.468 176.600 0.035 0.000 1.046 198 E CA -0.252 56.176 56.400 0.046 0.000 0.908 198 E CB 0.742 30.502 29.700 0.100 0.000 0.963 198 E HN 0.124 nan 8.360 nan 0.000 0.431 199 E N 1.670 121.880 120.200 0.017 0.000 2.118 199 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 199 E C 1.567 178.154 176.600 -0.020 0.000 0.992 199 E CA 1.338 57.737 56.400 -0.002 0.000 0.804 199 E CB 0.009 29.701 29.700 -0.013 0.000 0.741 199 E HN 0.341 nan 8.360 nan 0.000 0.458 200 R N 0.087 120.555 120.500 -0.053 0.000 2.285 200 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 200 R C -0.014 176.235 176.300 -0.085 0.000 1.068 200 R CA 0.150 56.147 56.100 -0.173 0.000 1.004 200 R CB 0.104 30.124 30.300 -0.468 0.000 0.873 200 R HN 0.003 nan 8.270 nan 0.000 0.467 201 V N 1.650 121.601 119.914 0.063 0.000 2.539 201 V HA 0.296 4.416 4.120 -0.000 0.000 0.292 201 V C 0.034 176.213 176.094 0.141 0.000 1.045 201 V CA -0.497 61.916 62.300 0.187 0.000 0.945 201 V CB 1.880 33.818 31.823 0.191 0.000 0.993 201 V HN 0.070 nan 8.190 nan 0.000 0.464 202 I N 4.148 124.837 120.570 0.199 0.000 2.439 202 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 202 I C -0.521 175.723 176.117 0.213 0.000 1.021 202 I CA -0.706 60.686 61.300 0.153 0.000 1.091 202 I CB 1.922 39.990 38.000 0.113 0.000 1.242 202 I HN 0.251 nan 8.210 nan 0.000 0.439 203 V N 5.105 125.115 119.914 0.160 0.000 2.546 203 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 203 V C 0.663 176.834 176.094 0.128 0.000 1.050 203 V CA -0.322 62.080 62.300 0.169 0.000 0.981 203 V CB 1.356 33.231 31.823 0.087 0.000 0.990 203 V HN 0.913 nan 8.190 nan 0.000 0.474 215 D N 2.181 122.623 120.400 0.070 0.000 2.277 215 D HA 0.662 5.302 4.640 -0.000 0.000 0.250 215 D C -0.232 176.102 176.300 0.057 0.000 1.032 215 D CA 0.224 54.262 54.000 0.063 0.000 0.947 215 D CB 1.804 42.680 40.800 0.125 0.000 1.159 215 D HN 0.370 nan 8.370 nan 0.000 0.460 216 T N 0.719 115.292 114.554 0.031 0.000 2.771 216 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 216 T C -0.012 174.765 174.700 0.129 0.000 0.982 216 T CA -0.515 61.626 62.100 0.067 0.000 0.978 216 T CB 1.022 69.912 68.868 0.036 0.000 0.930 216 T HN 0.078 nan 8.240 nan 0.000 0.447 217 S N 2.872 118.667 115.700 0.158 0.000 2.565 217 S HA 0.898 5.368 4.470 -0.000 0.000 0.290 217 S C -0.694 174.124 174.600 0.363 0.000 1.150 217 S CA -0.741 57.563 58.200 0.172 0.000 1.058 217 S CB 0.358 63.617 63.200 0.099 0.000 1.032 217 S HN 0.691 nan 8.310 nan 0.000 0.510 218 F N -1.113 118.897 119.950 0.099 0.000 2.770 218 F HA 0.656 5.183 4.527 -0.000 0.000 0.313 218 F C -0.777 175.161 175.800 0.230 0.000 1.154 218 F CA -1.155 56.929 58.000 0.140 0.000 0.923 218 F CB 0.857 39.937 39.000 0.133 0.000 1.301 218 F HN 0.499 nan 8.300 nan 0.000 0.449 219 T N -0.479 114.222 114.554 0.245 0.000 2.885 219 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 219 T C -1.742 173.198 174.700 0.400 0.000 1.019 219 T CA -0.643 61.581 62.100 0.207 0.000 1.010 219 T CB 1.893 70.843 68.868 0.137 0.000 1.022 219 T HN 0.981 nan 8.240 nan 0.000 0.466 220 Y N 2.311 122.789 120.300 0.297 0.000 2.361 220 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 220 Y C 0.096 176.126 175.900 0.216 0.000 0.965 220 Y CA -0.655 57.599 58.100 0.257 0.000 1.091 220 Y CB 1.045 39.598 38.460 0.155 0.000 1.182 220 Y HN 0.857 nan 8.280 nan 0.000 0.450 221 N N 5.204 123.749 118.700 -0.258 0.000 2.710 221 N HA -0.313 4.427 4.740 -0.000 0.000 0.249 221 N C 0.109 175.636 175.510 0.028 0.000 1.059 221 N CA 1.750 54.723 53.050 -0.128 0.000 0.720 221 N CB -0.930 37.491 38.487 -0.110 0.000 0.983 221 N HN 0.981 nan 8.380 nan 0.000 0.544 222 Q N -4.628 115.206 119.800 0.057 0.000 2.282 222 Q HA -0.332 4.008 4.340 -0.000 0.000 0.182 222 Q C 0.095 176.127 176.000 0.055 0.000 0.609 222 Q CA 1.874 57.711 55.803 0.056 0.000 1.397 222 Q CB -0.868 27.885 28.738 0.026 0.000 1.458 222 Q HN 0.651 nan 8.270 nan 0.000 0.852 223 Q N 2.003 121.864 119.800 0.101 0.000 2.304 223 Q HA 0.204 4.544 4.340 -0.000 0.000 0.260 223 Q C -0.805 175.122 176.000 -0.122 0.000 0.965 223 Q CA 0.437 56.226 55.803 -0.022 0.000 0.898 223 Q CB 0.828 29.562 28.738 -0.007 0.000 1.196 223 Q HN 0.134 nan 8.270 nan 0.000 0.402 224 E N 3.122 123.161 120.200 -0.269 0.000 2.290 224 E HA 0.284 4.634 4.350 -0.000 0.000 0.277 224 E C -0.949 175.284 176.600 -0.612 0.000 1.035 224 E CA 0.096 56.322 56.400 -0.289 0.000 0.873 224 E CB 0.528 30.115 29.700 -0.190 0.000 1.029 224 E HN 0.431 nan 8.360 nan 0.000 0.419 225 F N 1.237 120.909 119.950 -0.463 0.000 2.579 225 F HA 0.528 5.055 4.527 -0.000 0.000 0.324 225 F C -0.255 175.281 175.800 -0.440 0.000 1.058 225 F CA -1.044 56.664 58.000 -0.487 0.000 0.944 225 F CB 1.475 40.000 39.000 -0.792 0.000 1.245 225 F HN 0.102 nan 8.300 nan 0.000 0.477 226 V N 3.128 122.968 119.914 -0.122 0.000 2.577 226 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 226 V C -0.407 175.505 176.094 -0.303 0.000 1.042 226 V CA -0.800 61.364 62.300 -0.227 0.000 0.872 226 V CB 1.998 33.487 31.823 -0.556 0.000 0.998 226 V HN 0.493 nan 8.190 nan 0.000 0.423 227 I N 5.052 125.457 120.570 -0.275 0.000 2.312 227 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 227 I C 0.050 176.012 176.117 -0.259 0.000 1.031 227 I CA -0.580 60.402 61.300 -0.530 0.000 1.293 227 I CB 1.307 39.093 38.000 -0.357 0.000 1.403 227 I HN 0.237 nan 8.210 nan 0.000 0.484 228 V N 6.089 125.862 119.914 -0.235 0.000 2.572 228 V HA -0.021 4.099 4.120 -0.000 0.000 0.291 228 V C 0.615 176.683 176.094 -0.043 0.000 1.039 228 V CA 0.327 62.581 62.300 -0.077 0.000 1.055 228 V CB 0.623 32.429 31.823 -0.028 0.000 0.969 228 V HN 0.946 nan 8.190 nan 0.000 0.482 229 D N 3.520 123.919 120.400 -0.002 0.000 2.737 229 D HA -0.178 4.462 4.640 -0.000 0.000 0.238 229 D C 1.381 177.677 176.300 -0.007 0.000 1.157 229 D CA 1.085 55.089 54.000 0.007 0.000 0.694 229 D CB -0.556 40.253 40.800 0.015 0.000 1.021 229 D HN 0.952 nan 8.370 nan 0.000 0.420 230 T N -2.673 111.873 114.554 -0.013 0.000 3.035 230 T HA 0.174 4.524 4.350 -0.000 0.000 0.268 230 T C 1.989 176.685 174.700 -0.006 0.000 1.109 230 T CA 1.037 63.127 62.100 -0.017 0.000 1.119 230 T CB -0.010 68.844 68.868 -0.023 0.000 0.900 230 T HN 0.391 nan 8.240 nan 0.000 0.503 231 A N 2.171 124.992 122.820 0.001 0.000 1.877 231 A HA 0.389 4.709 4.320 -0.000 0.000 0.216 231 A C 1.834 179.419 177.584 0.001 0.000 1.186 231 A CA 0.952 52.990 52.037 0.002 0.000 0.620 231 A CB -1.507 17.497 19.000 0.006 0.000 0.822 231 A HN 0.668 nan 8.150 nan 0.000 0.443 235 K N 2.259 122.653 120.400 -0.009 0.000 2.228 235 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 235 K C 0.500 177.084 176.600 -0.027 0.000 1.051 235 K CA 0.868 57.147 56.287 -0.015 0.000 0.960 235 K CB 0.002 32.499 32.500 -0.005 0.000 0.743 235 K HN 0.266 nan 8.250 nan 0.000 0.458 236 K N -0.470 119.917 120.400 -0.021 0.000 2.494 236 K HA 0.084 4.404 4.320 -0.000 0.000 0.273 236 K C 0.950 177.513 176.600 -0.061 0.000 0.970 236 K CA 0.817 57.081 56.287 -0.037 0.000 0.963 236 K CB 0.156 32.647 32.500 -0.014 0.000 0.913 236 K HN 0.155 nan 8.250 nan 0.000 0.502 237 G N 1.886 110.625 108.800 -0.101 0.000 2.396 237 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.242 237 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.242 237 G C 1.081 175.908 174.900 -0.122 0.000 1.069 237 G CA 0.691 45.727 45.100 -0.107 0.000 0.633 237 G HN 0.689 nan 8.290 nan 0.000 0.517 238 K N -0.562 119.776 120.400 -0.104 0.000 2.211 238 K HA 0.487 4.807 4.320 -0.000 0.000 0.201 238 K C 0.343 176.859 176.600 -0.140 0.000 1.052 238 K CA 1.106 57.333 56.287 -0.099 0.000 0.973 238 K CB 0.475 32.940 32.500 -0.059 0.000 0.766 238 K HN 0.268 nan 8.250 nan 0.000 0.466 239 V N 0.843 120.663 119.914 -0.157 0.000 2.808 239 V HA 0.219 4.339 4.120 -0.000 0.000 0.308 239 V C -1.347 174.663 176.094 -0.139 0.000 1.099 239 V CA -1.040 61.185 62.300 -0.124 0.000 0.920 239 V CB 1.503 33.304 31.823 -0.036 0.000 1.014 239 V HN 0.047 nan 8.190 nan 0.000 0.425 240 Y N 1.937 122.245 120.300 0.013 0.000 2.359 240 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 240 Y C 0.691 176.608 175.900 0.027 0.000 1.143 240 Y CA -0.197 57.914 58.100 0.018 0.000 1.318 240 Y CB 0.686 39.156 38.460 0.017 0.000 1.234 240 Y HN 0.564 nan 8.280 nan 0.000 0.522 241 E N 1.097 121.414 120.200 0.195 0.000 2.003 241 E HA 0.056 4.406 4.350 -0.000 0.000 0.279 241 E C 0.901 177.577 176.600 0.127 0.000 1.132 241 E CA -0.052 56.428 56.400 0.134 0.000 0.888 241 E CB 0.569 30.327 29.700 0.097 0.000 1.056 241 E HN 0.688 nan 8.360 nan 0.000 0.399 242 T N -0.783 113.846 114.554 0.125 0.000 3.044 242 T HA 0.060 4.410 4.350 -0.000 0.000 0.255 242 T C 0.940 175.686 174.700 0.075 0.000 1.073 242 T CA 0.452 62.607 62.100 0.092 0.000 1.125 242 T CB 0.339 69.263 68.868 0.093 0.000 0.908 242 T HN 0.321 nan 8.240 nan 0.000 0.480 243 T N -0.437 114.172 114.554 0.092 0.000 2.816 243 T HA 0.407 4.757 4.350 -0.000 0.000 0.299 243 T C -0.679 174.045 174.700 0.039 0.000 1.230 243 T CA -0.617 61.508 62.100 0.042 0.000 1.007 243 T CB 2.140 71.007 68.868 -0.003 0.000 1.289 243 T HN 0.120 nan 8.240 nan 0.000 0.508 244 E N 0.140 120.335 120.200 -0.009 0.000 2.476 244 E HA 0.080 4.430 4.350 -0.000 0.000 0.199 244 E C 1.762 178.334 176.600 -0.047 0.000 1.021 244 E CA -0.108 56.290 56.400 -0.004 0.000 0.907 244 E CB 0.393 30.092 29.700 -0.001 0.000 0.974 244 E HN 0.596 nan 8.360 nan 0.000 0.489 245 K N 0.479 120.787 120.400 -0.153 0.000 2.103 245 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 245 K C 1.361 177.822 176.600 -0.231 0.000 1.052 245 K CA 1.122 57.265 56.287 -0.240 0.000 0.945 245 K CB -0.332 31.945 32.500 -0.372 0.000 0.722 245 K HN 0.163 nan 8.250 nan 0.000 0.443 246 Y N 1.998 122.300 120.300 0.002 0.000 2.263 246 Y HA -0.072 4.479 4.550 -0.000 0.000 0.292 246 Y C 2.788 178.685 175.900 -0.004 0.000 1.130 246 Y CA 0.963 59.063 58.100 0.000 0.000 1.179 246 Y CB 0.004 38.468 38.460 0.007 0.000 0.998 246 Y HN 0.078 nan 8.280 nan 0.000 0.532 247 S N -0.274 115.506 115.700 0.133 0.000 2.355 247 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 247 S C 2.222 176.840 174.600 0.030 0.000 1.031 247 S CA 1.184 59.428 58.200 0.074 0.000 0.993 247 S CB -0.589 62.648 63.200 0.061 0.000 0.859 247 S HN 0.175 nan 8.310 nan 0.000 0.453 248 V N 2.365 122.281 119.914 0.004 0.000 2.231 248 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 248 V C 2.231 178.294 176.094 -0.053 0.000 1.054 248 V CA 1.892 64.175 62.300 -0.029 0.000 1.015 248 V CB -0.767 31.030 31.823 -0.044 0.000 0.638 248 V HN 0.419 nan 8.190 nan 0.000 0.444 249 L N -0.554 120.648 121.223 -0.036 0.000 2.042 249 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 249 L C 2.722 179.578 176.870 -0.023 0.000 1.076 249 L CA 2.097 56.913 54.840 -0.039 0.000 0.749 249 L CB -0.617 41.451 42.059 0.015 0.000 0.893 249 L HN 0.281 nan 8.230 nan 0.000 0.432 250 R N 0.255 120.768 120.500 0.021 0.000 2.120 250 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 250 R C 2.219 178.521 176.300 0.002 0.000 1.123 250 R CA 1.271 57.386 56.100 0.024 0.000 0.975 250 R CB -0.158 30.169 30.300 0.045 0.000 0.866 250 R HN 0.354 nan 8.270 nan 0.000 0.446 251 A N 0.774 123.585 122.820 -0.015 0.000 1.968 251 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 251 A C 2.089 179.639 177.584 -0.056 0.000 1.169 251 A CA 0.781 52.806 52.037 -0.019 0.000 0.638 251 A CB -0.307 18.685 19.000 -0.013 0.000 0.812 251 A HN 0.324 nan 8.150 nan 0.000 0.446 252 L N -0.631 120.500 121.223 -0.154 0.000 2.093 252 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 252 L C 2.556 179.379 176.870 -0.078 0.000 1.085 252 L CA 1.834 56.483 54.840 -0.319 0.000 0.755 252 L CB -0.484 41.191 42.059 -0.639 0.000 0.904 252 L HN 0.441 nan 8.230 nan 0.000 0.435 253 K N 0.662 121.049 120.400 -0.021 0.000 2.097 253 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 253 K C 2.163 178.801 176.600 0.064 0.000 1.050 253 K CA 1.176 57.489 56.287 0.044 0.000 0.938 253 K CB -0.012 32.510 32.500 0.038 0.000 0.718 253 K HN 0.253 nan 8.250 nan 0.000 0.442 254 A N 1.102 123.950 122.820 0.047 0.000 1.930 254 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 254 A C 2.019 179.653 177.584 0.084 0.000 1.175 254 A CA 1.078 53.148 52.037 0.056 0.000 0.627 254 A CB -0.435 18.587 19.000 0.036 0.000 0.815 254 A HN 0.310 nan 8.150 nan 0.000 0.443 255 I N 0.086 120.717 120.570 0.103 0.000 2.179 255 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 255 I C 1.837 178.067 176.117 0.189 0.000 1.088 255 I CA 1.505 62.903 61.300 0.163 0.000 1.357 255 I CB -0.484 37.657 38.000 0.234 0.000 1.051 255 I HN 0.251 nan 8.210 nan 0.000 0.409 256 D N 0.806 121.334 120.400 0.213 0.000 2.172 256 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 256 D C 2.218 178.600 176.300 0.137 0.000 0.999 256 D CA 1.360 55.472 54.000 0.187 0.000 0.856 256 D CB -0.300 40.607 40.800 0.179 0.000 0.934 256 D HN 0.345 nan 8.370 nan 0.000 0.453 257 R N 0.027 120.599 120.500 0.120 0.000 2.275 257 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 257 R C 0.601 176.967 176.300 0.110 0.000 0.989 257 R CA 0.096 56.262 56.100 0.110 0.000 1.016 257 R CB 0.374 30.734 30.300 0.100 0.000 0.918 257 R HN -0.037 nan 8.270 nan 0.000 0.473 258 S N 0.037 115.803 115.700 0.110 0.000 2.687 258 S HA 0.076 4.546 4.470 -0.000 0.000 0.283 258 S C 0.990 175.652 174.600 0.104 0.000 1.170 258 S CA -0.741 57.523 58.200 0.107 0.000 1.008 258 S CB 1.774 65.040 63.200 0.111 0.000 1.026 258 S HN 0.320 nan 8.310 nan 0.000 0.541 259 E N -0.139 120.116 120.200 0.093 0.000 2.330 259 E HA 0.154 4.504 4.350 -0.000 0.000 0.200 259 E C -0.306 176.210 176.600 -0.141 0.000 0.922 259 E CA 0.266 56.677 56.400 0.018 0.000 0.935 259 E CB 0.142 29.909 29.700 0.111 0.000 0.917 259 E HN 0.301 nan 8.360 nan 0.000 0.491 260 V N 2.024 121.948 119.914 0.016 0.000 2.628 260 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 260 V C -0.431 175.731 176.094 0.114 0.000 1.045 260 V CA -0.999 61.311 62.300 0.018 0.000 0.905 260 V CB 1.976 33.821 31.823 0.037 0.000 0.997 260 V HN 0.053 nan 8.190 nan 0.000 0.436 261 V N 3.078 123.044 119.914 0.087 0.000 2.444 261 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 261 V C 0.339 176.480 176.094 0.078 0.000 1.022 261 V CA -0.624 61.746 62.300 0.116 0.000 0.850 261 V CB 1.711 33.609 31.823 0.124 0.000 0.992 261 V HN 1.012 nan 8.190 nan 0.000 0.426 262 A N 5.061 127.934 122.820 0.088 0.000 2.316 262 A HA 0.626 4.946 4.320 -0.000 0.000 0.311 262 A C -0.223 177.366 177.584 0.008 0.000 1.339 262 A CA -0.307 51.744 52.037 0.022 0.000 0.960 262 A CB 0.365 19.381 19.000 0.027 0.000 1.152 262 A HN 0.695 nan 8.150 nan 0.000 0.547 263 V N 4.975 124.864 119.914 -0.041 0.000 2.372 263 V HA 0.241 4.361 4.120 -0.000 0.000 0.261 263 V C 0.434 176.469 176.094 -0.099 0.000 1.055 263 V CA -0.181 62.083 62.300 -0.061 0.000 0.930 263 V CB 0.733 32.480 31.823 -0.126 0.000 1.031 263 V HN 0.780 nan 8.190 nan 0.000 0.479 264 V N 6.271 126.154 119.914 -0.051 0.000 2.383 264 V HA 0.658 4.778 4.120 -0.000 0.000 0.275 264 V C -0.403 175.673 176.094 -0.030 0.000 1.036 264 V CA -0.366 61.899 62.300 -0.058 0.000 0.889 264 V CB 1.109 32.912 31.823 -0.033 0.000 0.985 264 V HN 0.606 nan 8.190 nan 0.000 0.459 265 L N 3.961 125.158 121.223 -0.043 0.000 2.334 265 L HA 0.631 4.971 4.340 -0.000 0.000 0.270 265 L C -0.031 176.869 176.870 0.050 0.000 1.018 265 L CA -0.680 54.181 54.840 0.035 0.000 0.811 265 L CB 1.696 43.806 42.059 0.085 0.000 1.271 265 L HN 0.639 nan 8.230 nan 0.000 0.443 266 D N 0.639 121.103 120.400 0.108 0.000 2.317 266 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 266 D C 0.865 177.250 176.300 0.143 0.000 1.112 266 D CA -0.193 53.865 54.000 0.098 0.000 0.840 266 D CB 2.174 43.028 40.800 0.090 0.000 1.078 266 D HN 0.685 nan 8.370 nan 0.000 0.486 267 G N 3.636 112.477 108.800 0.069 0.000 2.422 267 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 267 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 267 G C 1.264 176.217 174.900 0.087 0.000 1.146 267 G CA 0.480 45.580 45.100 -0.000 0.000 0.769 267 G HN 0.572 nan 8.290 nan 0.000 0.547 268 E N -0.000 120.244 120.200 0.073 0.000 2.028 268 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 268 E C 2.253 178.917 176.600 0.108 0.000 0.988 268 E CA 0.887 57.321 56.400 0.056 0.000 0.799 268 E CB -0.030 29.685 29.700 0.026 0.000 0.755 268 E HN 0.475 nan 8.360 nan 0.000 0.447 269 E N -0.313 119.959 120.200 0.119 0.000 2.474 269 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 269 E C 0.574 177.262 176.600 0.148 0.000 1.041 269 E CA 0.174 56.641 56.400 0.112 0.000 0.874 269 E CB 0.684 30.432 29.700 0.080 0.000 0.914 269 E HN 0.283 nan 8.360 nan 0.000 0.498 270 G N 1.559 110.514 108.800 0.257 0.000 2.750 270 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.228 270 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.228 270 G C -0.139 174.842 174.900 0.134 0.000 1.367 270 G CA -0.461 44.800 45.100 0.268 0.000 0.871 270 G HN 0.161 nan 8.290 nan 0.000 0.560 271 I N 0.956 121.519 120.570 -0.011 0.000 2.581 271 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 271 I C 1.143 177.213 176.117 -0.080 0.000 1.047 271 I CA -0.280 60.992 61.300 -0.047 0.000 1.374 271 I CB 0.944 38.806 38.000 -0.230 0.000 1.423 271 I HN 0.739 nan 8.210 nan 0.000 0.549 272 I N 0.681 121.240 120.570 -0.018 0.000 3.174 272 I HA 0.481 4.651 4.170 -0.000 0.000 0.313 272 I C 0.560 176.668 176.117 -0.014 0.000 1.155 272 I CA -0.737 60.551 61.300 -0.020 0.000 0.977 272 I CB 1.893 39.903 38.000 0.016 0.000 1.248 272 I HN 0.411 nan 8.210 nan 0.000 0.453 273 E N 1.099 121.293 120.200 -0.010 0.000 2.153 273 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 273 E C 1.803 178.415 176.600 0.021 0.000 0.988 273 E CA 1.899 58.295 56.400 -0.007 0.000 0.811 273 E CB -0.060 29.639 29.700 -0.001 0.000 0.746 273 E HN 0.740 nan 8.360 nan 0.000 0.466 274 Q N -0.121 119.700 119.800 0.036 0.000 2.124 274 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 274 Q C 1.170 177.230 176.000 0.100 0.000 0.977 274 Q CA 1.631 57.467 55.803 0.054 0.000 0.850 274 Q CB 0.009 28.773 28.738 0.044 0.000 0.901 274 Q HN 0.336 nan 8.270 nan 0.000 0.429 275 D N 0.327 120.809 120.400 0.136 0.000 2.144 275 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 275 D C 1.635 178.168 176.300 0.390 0.000 0.984 275 D CA 1.174 55.330 54.000 0.259 0.000 0.834 275 D CB 0.039 41.054 40.800 0.359 0.000 0.955 275 D HN 0.294 nan 8.370 nan 0.000 0.465 276 K N 0.470 120.992 120.400 0.204 0.000 2.062 276 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 276 K C 2.453 179.203 176.600 0.250 0.000 1.051 276 K CA 0.483 56.870 56.287 0.167 0.000 0.941 276 K CB 0.104 32.538 32.500 -0.110 0.000 0.719 276 K HN -0.104 nan 8.250 nan 0.000 0.440 277 R N 0.804 121.391 120.500 0.146 0.000 2.081 277 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 277 R C 2.323 178.724 176.300 0.169 0.000 1.131 277 R CA 1.245 57.414 56.100 0.115 0.000 0.960 277 R CB -1.006 29.335 30.300 0.069 0.000 0.856 277 R HN 0.330 nan 8.270 nan 0.000 0.436 278 I N 0.486 121.165 120.570 0.181 0.000 2.233 278 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 278 I C 2.882 179.170 176.117 0.284 0.000 1.093 278 I CA 1.304 62.714 61.300 0.183 0.000 1.380 278 I CB -0.727 37.346 38.000 0.121 0.000 1.067 278 I HN 0.279 nan 8.210 nan 0.000 0.413 279 A N 1.308 124.339 122.820 0.353 0.000 1.940 279 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 279 A C 2.434 180.335 177.584 0.530 0.000 1.176 279 A CA 2.079 54.393 52.037 0.461 0.000 0.631 279 A CB -1.495 17.869 19.000 0.606 0.000 0.814 279 A HN 0.479 nan 8.150 nan 0.000 0.446 280 G N -1.814 107.196 108.800 0.351 0.000 2.440 280 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 280 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 280 G C 1.569 176.516 174.900 0.078 0.000 1.154 280 G CA 1.268 46.309 45.100 -0.099 0.000 0.767 280 G HN 0.630 nan 8.290 nan 0.000 0.552 281 Y N 1.855 122.190 120.300 0.059 0.000 2.181 281 Y HA 0.022 4.571 4.550 -0.000 0.000 0.288 281 Y C 2.944 178.903 175.900 0.098 0.000 1.146 281 Y CA 1.532 59.668 58.100 0.060 0.000 1.164 281 Y CB -0.194 38.303 38.460 0.061 0.000 0.982 281 Y HN 0.257 nan 8.280 nan 0.000 0.515 282 A N -0.441 122.600 122.820 0.368 0.000 1.877 282 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 282 A C 2.014 179.733 177.584 0.224 0.000 1.186 282 A CA 2.104 54.315 52.037 0.289 0.000 0.620 282 A CB -1.353 17.825 19.000 0.298 0.000 0.822 282 A HN 0.752 nan 8.150 nan 0.000 0.443 283 H N -0.140 119.061 119.070 0.220 0.000 2.321 283 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 283 H C 1.869 177.261 175.328 0.105 0.000 1.087 283 H CA 1.869 58.074 56.048 0.261 0.000 1.319 283 H CB -0.011 30.006 29.762 0.424 0.000 1.379 283 H HN 0.382 nan 8.280 nan 0.000 0.501 284 E N 0.331 120.449 120.200 -0.136 0.000 2.153 284 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 284 E C 2.114 178.571 176.600 -0.239 0.000 0.988 284 E CA 0.995 57.248 56.400 -0.245 0.000 0.811 284 E CB -0.482 29.099 29.700 -0.198 0.000 0.746 284 E HN 0.638 nan 8.360 nan 0.000 0.466 285 A N 0.040 122.723 122.820 -0.228 0.000 2.238 285 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 285 A C 1.568 179.121 177.584 -0.053 0.000 1.177 285 A CA 0.938 52.870 52.037 -0.175 0.000 0.804 285 A CB -0.301 18.576 19.000 -0.204 0.000 0.823 285 A HN 0.251 nan 8.150 nan 0.000 0.482 286 G N -0.293 108.472 108.800 -0.058 0.000 2.160 286 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 286 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 286 G C -0.062 174.932 174.900 0.156 0.000 1.022 286 G CA 0.319 45.425 45.100 0.009 0.000 0.741 286 G HN 0.394 nan 8.290 nan 0.000 0.508 287 K N 0.199 120.662 120.400 0.104 0.000 2.144 287 K HA 0.709 5.029 4.320 -0.000 0.000 0.270 287 K C 0.804 177.384 176.600 -0.033 0.000 1.005 287 K CA 0.085 56.384 56.287 0.020 0.000 0.932 287 K CB 1.257 33.791 32.500 0.057 0.000 1.021 287 K HN 0.733 nan 8.250 nan 0.000 0.462 288 A N 1.803 124.419 122.820 -0.340 0.000 2.511 288 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 288 A C -0.173 177.444 177.584 0.054 0.000 1.069 288 A CA -0.276 51.688 52.037 -0.122 0.000 0.763 288 A CB 0.212 19.074 19.000 -0.230 0.000 1.001 288 A HN 0.358 nan 8.150 nan 0.000 0.498 289 V N 3.091 123.124 119.914 0.198 0.000 2.656 289 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 289 V C -0.196 175.941 176.094 0.071 0.000 1.051 289 V CA -0.355 62.038 62.300 0.155 0.000 0.893 289 V CB 1.716 33.667 31.823 0.214 0.000 0.999 289 V HN 1.189 nan 8.190 nan 0.000 0.426 290 V N 3.372 123.278 119.914 -0.013 0.000 2.656 290 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 290 V C -0.744 175.270 176.094 -0.135 0.000 1.051 290 V CA -0.642 61.611 62.300 -0.078 0.000 0.893 290 V CB 1.842 33.609 31.823 -0.094 0.000 0.999 290 V HN 0.686 nan 8.190 nan 0.000 0.426 291 I N 4.632 125.081 120.570 -0.201 0.000 2.336 291 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 291 I C -0.533 175.412 176.117 -0.288 0.000 0.991 291 I CA -0.773 60.363 61.300 -0.273 0.000 1.227 291 I CB 1.876 39.658 38.000 -0.364 0.000 1.366 291 I HN 0.457 nan 8.210 nan 0.000 0.466 292 V N 7.356 127.112 119.914 -0.263 0.000 2.409 292 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 292 V C -0.110 175.808 176.094 -0.293 0.000 1.020 292 V CA -0.689 61.448 62.300 -0.271 0.000 0.848 292 V CB 2.047 33.764 31.823 -0.177 0.000 0.990 292 V HN 0.379 nan 8.190 nan 0.000 0.430 293 V N 5.828 125.475 119.914 -0.445 0.000 2.334 293 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 293 V C 0.490 176.463 176.094 -0.202 0.000 1.040 293 V CA -0.322 61.742 62.300 -0.394 0.000 0.866 293 V CB 0.792 32.138 31.823 -0.795 0.000 1.019 293 V HN 0.907 nan 8.190 nan 0.000 0.468 294 N N 3.317 121.971 118.700 -0.077 0.000 2.447 294 N HA 0.273 5.012 4.740 -0.000 0.000 0.271 294 N C 0.165 175.720 175.510 0.074 0.000 1.226 294 N CA -0.663 52.389 53.050 0.002 0.000 0.980 294 N CB 0.578 39.062 38.487 -0.005 0.000 1.206 294 N HN 0.622 nan 8.380 nan 0.000 0.558 295 K N -0.054 120.395 120.400 0.083 0.000 3.088 295 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 295 K C 0.599 177.276 176.600 0.128 0.000 1.111 295 K CA 0.301 56.636 56.287 0.079 0.000 0.803 295 K CB -1.471 31.057 32.500 0.047 0.000 1.226 295 K HN 0.698 nan 8.250 nan 0.000 0.485 296 W N 2.551 123.823 121.300 -0.047 0.000 2.465 296 W HA -0.144 4.516 4.660 -0.000 0.000 0.268 296 W C 1.591 178.088 176.519 -0.036 0.000 1.242 296 W CA 1.827 59.148 57.345 -0.039 0.000 1.248 296 W CB 0.066 29.538 29.460 0.020 0.000 1.118 296 W HN 0.375 nan 8.180 nan 0.000 0.587 297 D N 0.420 120.825 120.400 0.008 0.000 2.182 297 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 297 D C 1.784 177.995 176.300 -0.148 0.000 0.986 297 D CA 1.530 55.485 54.000 -0.075 0.000 0.847 297 D CB -0.838 39.954 40.800 -0.013 0.000 0.942 297 D HN 0.121 nan 8.370 nan 0.000 0.467 298 A N 0.526 123.265 122.820 -0.134 0.000 2.251 298 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 298 A C 0.915 178.378 177.584 -0.201 0.000 1.187 298 A CA -0.235 51.725 52.037 -0.129 0.000 0.823 298 A CB 0.160 19.119 19.000 -0.067 0.000 0.846 298 A HN 0.132 nan 8.150 nan 0.000 0.486 299 V N 1.252 120.942 119.914 -0.373 0.000 2.481 299 V HA 0.162 4.282 4.120 -0.000 0.000 0.286 299 V C -0.605 175.222 176.094 -0.445 0.000 1.042 299 V CA -0.782 61.230 62.300 -0.480 0.000 0.928 299 V CB 1.441 32.703 31.823 -0.934 0.000 0.986 299 V HN 0.276 nan 8.190 nan 0.000 0.462 300 D N 3.857 124.084 120.400 -0.288 0.000 2.482 300 D HA 0.103 4.743 4.640 -0.000 0.000 0.244 300 D C 0.217 176.381 176.300 -0.227 0.000 1.242 300 D CA 0.120 53.995 54.000 -0.208 0.000 1.097 300 D CB 0.002 40.730 40.800 -0.120 0.000 1.109 300 D HN 0.380 nan 8.370 nan 0.000 0.510 301 K N 2.160 122.391 120.400 -0.282 0.000 2.083 301 K HA 0.041 4.361 4.320 -0.000 0.000 0.246 301 K C 0.305 176.842 176.600 -0.104 0.000 1.160 301 K CA -0.360 55.781 56.287 -0.243 0.000 1.060 301 K CB 0.212 32.542 32.500 -0.284 0.000 1.417 301 K HN 0.208 nan 8.250 nan 0.000 0.329 302 D N 1.577 121.937 120.400 -0.067 0.000 2.346 302 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 302 D C 0.789 177.087 176.300 -0.004 0.000 1.259 302 D CA 0.233 54.218 54.000 -0.026 0.000 0.898 302 D CB 0.915 41.709 40.800 -0.010 0.000 1.178 302 D HN 0.333 nan 8.370 nan 0.000 0.457 303 E N -0.277 119.924 120.200 0.001 0.000 2.130 303 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 303 E C 1.690 178.300 176.600 0.017 0.000 0.998 303 E CA 1.871 58.276 56.400 0.007 0.000 0.806 303 E CB -0.046 29.656 29.700 0.004 0.000 0.738 303 E HN 0.428 nan 8.360 nan 0.000 0.459 304 S N -1.028 114.687 115.700 0.025 0.000 2.540 304 S HA 0.129 4.599 4.470 -0.000 0.000 0.218 304 S C 0.898 175.541 174.600 0.070 0.000 0.977 304 S CA -0.380 57.841 58.200 0.036 0.000 0.918 304 S CB 0.061 63.281 63.200 0.033 0.000 0.806 304 S HN -0.021 nan 8.310 nan 0.000 0.496 308 E N 0.365 120.641 120.200 0.126 0.000 2.085 308 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 308 E C 1.540 178.255 176.600 0.192 0.000 0.994 308 E CA 1.658 58.142 56.400 0.140 0.000 0.801 308 E CB -0.093 29.691 29.700 0.140 0.000 0.743 308 E HN 0.218 nan 8.360 nan 0.000 0.453 309 F N 1.696 121.747 119.950 0.168 0.000 2.186 309 F HA -0.164 4.363 4.527 0.000 0.000 0.299 309 F C 2.330 178.254 175.800 0.207 0.000 1.090 309 F CA 1.461 59.600 58.000 0.232 0.000 1.307 309 F CB 0.148 39.376 39.000 0.380 0.000 1.019 309 F HN -0.044 nan 8.300 nan 0.000 0.489 310 E N 0.051 120.489 120.200 0.397 0.000 2.058 310 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 310 E C 2.073 178.735 176.600 0.103 0.000 0.997 310 E CA 1.782 58.337 56.400 0.258 0.000 0.801 310 E CB -0.089 29.739 29.700 0.214 0.000 0.746 310 E HN 0.511 nan 8.360 nan 0.000 0.450 311 E N 0.212 120.460 120.200 0.080 0.000 2.077 311 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 311 E C 2.031 178.644 176.600 0.021 0.000 0.989 311 E CA 0.679 57.101 56.400 0.037 0.000 0.800 311 E CB -0.135 29.586 29.700 0.035 0.000 0.746 311 E HN 0.260 nan 8.360 nan 0.000 0.452 312 N N 0.898 119.602 118.700 0.007 0.000 2.069 312 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 312 N C 1.950 177.514 175.510 0.090 0.000 1.031 312 N CA 1.077 54.135 53.050 0.013 0.000 0.852 312 N CB -0.037 38.367 38.487 -0.139 0.000 1.018 312 N HN 0.111 nan 8.380 nan 0.000 0.423 313 I N 1.245 121.815 120.570 -0.000 0.000 2.127 313 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 313 I C 2.429 178.636 176.117 0.151 0.000 1.075 313 I CA 0.993 62.362 61.300 0.115 0.000 1.334 313 I CB -0.210 37.785 38.000 -0.009 0.000 1.040 313 I HN 0.113 nan 8.210 nan 0.000 0.405 314 R N 0.440 120.960 120.500 0.033 0.000 2.127 314 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 314 R C 1.808 178.090 176.300 -0.031 0.000 1.134 314 R CA 1.710 57.799 56.100 -0.019 0.000 0.975 314 R CB -1.055 29.227 30.300 -0.030 0.000 0.865 314 R HN 0.461 nan 8.270 nan 0.000 0.447 315 D N -0.386 119.997 120.400 -0.028 0.000 2.123 315 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 315 D C 1.545 177.718 176.300 -0.211 0.000 0.976 315 D CA 1.270 55.197 54.000 -0.121 0.000 0.831 315 D CB 0.039 40.742 40.800 -0.162 0.000 0.974 315 D HN 0.338 nan 8.370 nan 0.000 0.469 316 H N -1.957 117.048 119.070 -0.109 0.000 2.482 316 H HA 0.205 4.761 4.556 -0.000 0.000 0.286 316 H C 0.120 175.176 175.328 -0.454 0.000 1.017 316 H CA 0.672 56.562 56.048 -0.264 0.000 1.322 316 H CB 0.162 29.726 29.762 -0.331 0.000 1.426 316 H HN 0.084 nan 8.280 nan 0.000 0.546 317 F N 1.037 120.895 119.950 -0.153 0.000 2.532 317 F HA 0.230 4.757 4.527 0.000 0.000 0.313 317 F C 0.842 176.237 175.800 -0.675 0.000 1.301 317 F CA -0.368 57.308 58.000 -0.539 0.000 1.154 317 F CB 0.682 39.344 39.000 -0.563 0.000 1.335 317 F HN 0.065 nan 8.300 nan 0.000 0.542 318 Q N 0.257 119.898 119.800 -0.266 0.000 2.291 318 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 318 Q C 1.636 177.542 176.000 -0.156 0.000 0.970 318 Q CA 1.283 57.000 55.803 -0.143 0.000 0.876 318 Q CB -0.209 28.521 28.738 -0.013 0.000 0.935 318 Q HN 0.801 nan 8.270 nan 0.000 0.455 319 F N -1.678 118.208 119.950 -0.106 0.000 2.802 319 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 319 F C 0.982 176.504 175.800 -0.464 0.000 1.168 319 F CA 0.292 58.132 58.000 -0.267 0.000 1.433 319 F CB -0.096 38.700 39.000 -0.340 0.000 1.115 319 F HN -0.135 nan 8.300 nan 0.000 0.582 320 L N 0.728 121.488 121.223 -0.771 0.000 3.141 320 L HA 0.244 4.584 4.340 -0.000 0.000 0.267 320 L C 0.603 177.042 176.870 -0.718 0.000 1.281 320 L CA -0.207 54.078 54.840 -0.926 0.000 1.037 320 L CB -0.196 41.392 42.059 -0.784 0.000 1.407 320 L HN -0.045 nan 8.230 nan 0.000 0.566 321 D N 0.455 120.603 120.400 -0.420 0.000 2.265 321 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 321 D C 1.842 178.064 176.300 -0.129 0.000 0.977 321 D CA 1.448 55.323 54.000 -0.208 0.000 0.871 321 D CB 0.038 40.791 40.800 -0.078 0.000 0.925 321 D HN 0.574 nan 8.370 nan 0.000 0.485 322 Y N 0.296 120.590 120.300 -0.010 0.000 2.373 322 Y HA 0.330 4.880 4.550 -0.000 0.000 0.293 322 Y C 1.045 176.950 175.900 0.008 0.000 1.129 322 Y CA -0.292 57.823 58.100 0.024 0.000 1.226 322 Y CB -0.639 37.863 38.460 0.071 0.000 1.000 322 Y HN -0.134 nan 8.280 nan 0.000 0.549 323 A N 3.850 126.539 122.820 -0.219 0.000 2.366 323 A HA 0.427 4.747 4.320 -0.000 0.000 0.272 323 A C -2.288 175.232 177.584 -0.107 0.000 1.135 323 A CA -1.651 50.326 52.037 -0.100 0.000 0.804 323 A CB -0.300 18.551 19.000 -0.249 0.000 1.064 323 A HN 0.253 nan 8.150 nan 0.000 0.499 324 P HA 0.431 nan 4.420 nan 0.000 0.281 324 P C -0.879 176.338 177.300 -0.138 0.000 1.249 324 P CA -0.195 62.858 63.100 -0.077 0.000 0.810 324 P CB 0.961 32.631 31.700 -0.049 0.000 1.008 325 I N 2.227 122.712 120.570 -0.142 0.000 2.330 325 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 325 I C -0.224 175.744 176.117 -0.249 0.000 1.001 325 I CA -0.788 60.368 61.300 -0.239 0.000 1.193 325 I CB 0.968 38.842 38.000 -0.211 0.000 1.345 325 I HN 0.068 nan 8.210 nan 0.000 0.461 326 L N 7.357 128.371 121.223 -0.349 0.000 2.305 326 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 326 L C -0.355 176.229 176.870 -0.477 0.000 1.013 326 L CA 0.083 54.751 54.840 -0.286 0.000 0.819 326 L CB 0.725 42.651 42.059 -0.222 0.000 1.227 326 L HN 0.302 nan 8.230 nan 0.000 0.417 330 A N 4.064 126.897 122.820 0.022 0.000 2.015 330 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 330 A C 1.769 179.361 177.584 0.013 0.000 1.163 330 A CA 1.536 53.579 52.037 0.010 0.000 0.646 330 A CB -0.422 18.579 19.000 0.002 0.000 0.806 330 A HN 0.899 nan 8.150 nan 0.000 0.448 331 L N -0.163 121.071 121.223 0.018 0.000 2.022 331 L HA -0.045 4.295 4.340 -0.000 0.000 0.204 331 L C 2.749 179.629 176.870 0.017 0.000 1.076 331 L CA 2.644 57.492 54.840 0.014 0.000 0.749 331 L CB -0.693 41.373 42.059 0.012 0.000 0.903 331 L HN 0.479 nan 8.230 nan 0.000 0.439 332 T N -4.560 110.008 114.554 0.024 0.000 3.113 332 T HA 0.007 4.357 4.350 -0.000 0.000 0.256 332 T C 1.069 175.790 174.700 0.035 0.000 1.131 332 T CA 0.536 62.652 62.100 0.026 0.000 1.074 332 T CB -0.009 68.876 68.868 0.029 0.000 0.944 332 T HN 0.256 nan 8.240 nan 0.000 0.516 333 K N -0.193 120.230 120.400 0.038 0.000 3.547 333 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 333 K C 0.210 176.855 176.600 0.074 0.000 1.324 333 K CA 0.981 57.297 56.287 0.048 0.000 0.988 333 K CB -2.023 30.503 32.500 0.043 0.000 1.261 333 K HN 0.669 nan 8.250 nan 0.000 0.444 334 K N 1.607 122.052 120.400 0.076 0.000 2.453 334 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 334 K C 0.345 176.992 176.600 0.079 0.000 1.045 334 K CA 0.629 56.974 56.287 0.098 0.000 1.059 334 K CB 0.080 32.642 32.500 0.102 0.000 0.901 334 K HN 0.254 nan 8.250 nan 0.000 0.475 335 R N 2.362 122.917 120.500 0.090 0.000 4.016 335 R HA -0.217 4.123 4.340 -0.000 0.000 0.385 335 R C 1.235 177.410 176.300 -0.208 0.000 1.158 335 R CA 0.771 56.794 56.100 -0.129 0.000 1.117 335 R CB -1.302 28.941 30.300 -0.096 0.000 1.635 335 R HN 0.675 nan 8.270 nan 0.000 0.560 336 I N 0.868 121.413 120.570 -0.041 0.000 2.248 336 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 336 I C 2.422 178.503 176.117 -0.060 0.000 1.107 336 I CA 2.512 63.788 61.300 -0.041 0.000 1.373 336 I CB -0.980 37.033 38.000 0.023 0.000 1.055 336 I HN 0.452 nan 8.210 nan 0.000 0.418 337 H N -0.136 118.936 119.070 0.003 0.000 2.560 337 H HA -0.076 4.480 4.556 -0.000 0.000 0.283 337 H C 1.827 177.158 175.328 0.004 0.000 1.028 337 H CA 1.377 57.440 56.048 0.025 0.000 1.221 337 H CB -0.807 28.979 29.762 0.041 0.000 1.363 337 H HN 0.377 nan 8.280 nan 0.000 0.594 338 T N -2.364 111.923 114.554 -0.445 0.000 3.081 338 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 338 T C 0.790 175.363 174.700 -0.212 0.000 1.100 338 T CA -0.362 61.553 62.100 -0.309 0.000 1.038 338 T CB -0.158 68.501 68.868 -0.348 0.000 0.962 338 T HN 0.179 nan 8.240 nan 0.000 0.516 342 A N 0.126 122.858 122.820 -0.147 0.000 1.930 342 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 342 A C 2.060 179.566 177.584 -0.129 0.000 1.175 342 A CA 1.539 53.505 52.037 -0.119 0.000 0.627 342 A CB -0.817 18.103 19.000 -0.133 0.000 0.815 342 A HN 0.234 nan 8.150 nan 0.000 0.443 343 I N -0.383 120.057 120.570 -0.217 0.000 2.286 343 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 343 I C 2.262 178.319 176.117 -0.099 0.000 1.115 343 I CA 1.163 62.322 61.300 -0.234 0.000 1.392 343 I CB -0.249 37.443 38.000 -0.514 0.000 1.065 343 I HN 0.315 nan 8.210 nan 0.000 0.418 344 I N 0.254 120.781 120.570 -0.071 0.000 2.142 344 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 344 I C 2.857 178.994 176.117 0.033 0.000 1.078 344 I CA 1.276 62.603 61.300 0.047 0.000 1.343 344 I CB -0.429 37.620 38.000 0.082 0.000 1.046 344 I HN 0.041 nan 8.210 nan 0.000 0.405 345 K N 0.868 121.274 120.400 0.009 0.000 2.074 345 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 345 K C 2.113 178.732 176.600 0.031 0.000 1.048 345 K CA 1.467 57.764 56.287 0.016 0.000 0.926 345 K CB -0.751 31.750 32.500 0.003 0.000 0.713 345 K HN 0.512 nan 8.250 nan 0.000 0.444 346 A N -0.641 122.192 122.820 0.021 0.000 1.968 346 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 346 A C 2.355 179.982 177.584 0.071 0.000 1.169 346 A CA 2.065 54.129 52.037 0.046 0.000 0.638 346 A CB -0.876 18.134 19.000 0.017 0.000 0.812 346 A HN 0.523 nan 8.150 nan 0.000 0.446 347 S N -0.702 115.034 115.700 0.061 0.000 2.383 347 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 347 S C 2.003 176.676 174.600 0.122 0.000 1.026 347 S CA 1.506 59.765 58.200 0.099 0.000 0.981 347 S CB -0.289 62.963 63.200 0.086 0.000 0.818 347 S HN 0.690 nan 8.310 nan 0.000 0.472 348 E N 0.825 121.073 120.200 0.080 0.000 2.017 348 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 348 E C 1.846 178.486 176.600 0.067 0.000 0.997 348 E CA 1.420 57.854 56.400 0.056 0.000 0.804 348 E CB -0.247 29.472 29.700 0.030 0.000 0.757 348 E HN 0.449 nan 8.360 nan 0.000 0.448 349 N N 0.275 119.024 118.700 0.082 0.000 2.104 349 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 349 N C 1.808 177.460 175.510 0.236 0.000 1.024 349 N CA 1.147 54.265 53.050 0.114 0.000 0.853 349 N CB -0.752 37.816 38.487 0.135 0.000 1.008 349 N HN 0.396 nan 8.380 nan 0.000 0.424 350 H N 0.599 119.728 119.070 0.100 0.000 2.394 350 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 350 H C 0.859 176.217 175.328 0.051 0.000 1.113 350 H CA 1.662 57.751 56.048 0.069 0.000 1.277 350 H CB 0.306 30.097 29.762 0.048 0.000 1.370 350 H HN 0.271 nan 8.280 nan 0.000 0.506 351 S N 0.381 116.113 115.700 0.054 0.000 2.602 351 S HA 0.138 4.608 4.470 -0.000 0.000 0.240 351 S C 0.143 174.724 174.600 -0.032 0.000 0.992 351 S CA -0.634 57.542 58.200 -0.040 0.000 0.971 351 S CB -0.066 63.136 63.200 0.002 0.000 0.855 351 S HN 0.152 nan 8.310 nan 0.000 0.481 352 L N 2.849 124.083 121.223 0.019 0.000 2.410 352 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 352 L C 0.217 177.063 176.870 -0.041 0.000 1.152 352 L CA 0.198 55.029 54.840 -0.015 0.000 0.855 352 L CB 0.436 42.457 42.059 -0.065 0.000 1.129 352 L HN 0.281 nan 8.230 nan 0.000 0.463 353 R N 3.932 124.360 120.500 -0.120 0.000 2.337 353 R HA 0.549 4.889 4.340 -0.000 0.000 0.319 353 R C -1.301 174.897 176.300 -0.170 0.000 0.954 353 R CA -0.669 55.307 56.100 -0.206 0.000 0.840 353 R CB 1.256 31.337 30.300 -0.364 0.000 1.164 353 R HN 0.582 nan 8.270 nan 0.000 0.472 354 V N 3.918 123.737 119.914 -0.157 0.000 2.785 354 V HA 0.132 4.252 4.120 -0.000 0.000 0.300 354 V C 0.321 176.364 176.094 -0.085 0.000 1.062 354 V CA -0.405 61.787 62.300 -0.180 0.000 1.029 354 V CB 1.717 33.279 31.823 -0.435 0.000 1.024 354 V HN 0.737 nan 8.190 nan 0.000 0.477 355 Q N 1.520 121.327 119.800 0.011 0.000 2.288 355 Q HA 0.177 4.517 4.340 -0.000 0.000 0.254 355 Q C 1.021 177.065 176.000 0.072 0.000 0.932 355 Q CA -0.167 55.666 55.803 0.050 0.000 0.902 355 Q CB 1.209 29.995 28.738 0.081 0.000 1.203 355 Q HN 0.838 nan 8.270 nan 0.000 0.415 356 T N 1.857 116.447 114.554 0.060 0.000 2.708 356 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 356 T C 1.567 176.299 174.700 0.054 0.000 1.037 356 T CA 1.675 63.803 62.100 0.047 0.000 1.146 356 T CB -0.155 68.754 68.868 0.069 0.000 0.865 356 T HN 0.708 nan 8.240 nan 0.000 0.435 357 N N 1.860 120.607 118.700 0.078 0.000 2.166 357 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 357 N C 1.800 177.357 175.510 0.078 0.000 1.019 357 N CA 1.155 54.250 53.050 0.076 0.000 0.856 357 N CB -1.032 37.499 38.487 0.073 0.000 0.993 357 N HN 0.318 nan 8.380 nan 0.000 0.426 358 V N 1.117 121.097 119.914 0.110 0.000 2.358 358 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 358 V C 2.594 178.806 176.094 0.196 0.000 1.047 358 V CA 1.244 63.626 62.300 0.136 0.000 1.035 358 V CB -0.800 31.139 31.823 0.194 0.000 0.658 358 V HN 0.240 nan 8.190 nan 0.000 0.452 359 L N 0.976 122.353 121.223 0.256 0.000 2.042 359 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 359 L C 1.965 178.873 176.870 0.062 0.000 1.076 359 L CA 2.274 57.238 54.840 0.208 0.000 0.749 359 L CB -0.936 41.151 42.059 0.047 0.000 0.893 359 L HN 0.356 nan 8.230 nan 0.000 0.432 360 N N -0.584 118.129 118.700 0.022 0.000 2.216 360 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 360 N C 1.426 176.949 175.510 0.023 0.000 1.017 360 N CA 1.198 54.248 53.050 -0.000 0.000 0.861 360 N CB -0.155 38.331 38.487 -0.002 0.000 0.986 360 N HN 0.391 nan 8.380 nan 0.000 0.428 361 D N 0.042 120.461 120.400 0.031 0.000 2.149 361 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 361 D C 1.901 178.198 176.300 -0.005 0.000 0.990 361 D CA 0.746 54.755 54.000 0.016 0.000 0.839 361 D CB -0.280 40.526 40.800 0.009 0.000 0.948 361 D HN 0.060 nan 8.370 nan 0.000 0.460 362 V N 1.055 120.964 119.914 -0.010 0.000 2.358 362 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 362 V C 1.688 177.753 176.094 -0.048 0.000 1.047 362 V CA 0.681 62.952 62.300 -0.047 0.000 1.035 362 V CB -0.094 31.706 31.823 -0.039 0.000 0.658 362 V HN 0.090 nan 8.190 nan 0.000 0.452 366 A N 0.790 123.637 122.820 0.046 0.000 1.873 366 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 366 A C 2.227 179.971 177.584 0.267 0.000 1.186 366 A CA 2.014 54.132 52.037 0.135 0.000 0.616 366 A CB -0.815 18.177 19.000 -0.013 0.000 0.823 366 A HN 0.206 nan 8.150 nan 0.000 0.442 367 V N 0.210 120.245 119.914 0.202 0.000 2.407 367 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 367 V C 1.981 178.149 176.094 0.124 0.000 1.055 367 V CA 0.945 63.368 62.300 0.204 0.000 1.049 367 V CB -1.598 30.312 31.823 0.145 0.000 0.662 367 V HN 0.645 nan 8.190 nan 0.000 0.455 371 P HA 0.037 nan 4.420 nan 0.000 0.266 371 P C 0.079 177.339 177.300 -0.068 0.000 1.193 371 P CA 0.213 63.315 63.100 0.003 0.000 0.770 371 P CB 0.323 32.010 31.700 -0.022 0.000 0.836 372 T N 1.017 115.472 114.554 -0.164 0.000 2.900 372 T HA 0.297 4.647 4.350 -0.000 0.000 0.307 372 T C -2.019 172.450 174.700 -0.385 0.000 1.065 372 T CA -1.225 60.579 62.100 -0.493 0.000 1.105 372 T CB -0.344 68.273 68.868 -0.420 0.000 0.979 372 T HN 0.245 nan 8.240 nan 0.000 0.544 373 P HA 0.277 nan 4.420 nan 0.000 0.276 373 P C -0.292 176.887 177.300 -0.202 0.000 1.252 373 P CA -0.447 62.502 63.100 -0.252 0.000 0.802 373 P CB 0.543 32.111 31.700 -0.220 0.000 1.035 374 T N -2.054 112.451 114.554 -0.081 0.000 2.771 374 T HA 0.331 4.681 4.350 -0.000 0.000 0.281 374 T C -0.692 174.027 174.700 0.032 0.000 0.982 374 T CA -0.497 61.579 62.100 -0.041 0.000 0.978 374 T CB 0.100 68.953 68.868 -0.025 0.000 0.930 374 T HN 0.481 nan 8.240 nan 0.000 0.447 375 H N 3.830 122.859 119.070 -0.068 0.000 2.673 375 H HA 0.373 4.929 4.556 0.000 0.000 0.293 375 H C 0.052 175.390 175.328 0.017 0.000 1.065 375 H CA -0.224 55.829 56.048 0.010 0.000 1.236 375 H CB -0.174 29.562 29.762 -0.044 0.000 1.389 375 H HN 0.801 nan 8.280 nan 0.000 0.481 376 N N 4.239 122.832 118.700 -0.177 0.000 2.746 376 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 376 N C 0.960 176.452 175.510 -0.029 0.000 1.055 376 N CA 1.307 54.289 53.050 -0.113 0.000 0.699 376 N CB -1.399 37.020 38.487 -0.114 0.000 0.919 376 N HN 1.108 nan 8.380 nan 0.000 0.548 377 G N -2.025 106.762 108.800 -0.022 0.000 2.258 377 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.233 377 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.233 377 G C -0.050 174.848 174.900 -0.002 0.000 1.006 377 G CA 0.425 45.519 45.100 -0.009 0.000 0.620 377 G HN 0.598 nan 8.290 nan 0.000 0.511 378 S N 0.464 116.169 115.700 0.008 0.000 2.454 378 S HA 0.676 5.146 4.470 -0.000 0.000 0.306 378 S C 0.052 174.643 174.600 -0.014 0.000 1.100 378 S CA -0.671 57.532 58.200 0.005 0.000 1.087 378 S CB 2.245 65.457 63.200 0.020 0.000 1.019 378 S HN 0.611 nan 8.310 nan 0.000 0.480 379 R N 1.878 122.358 120.500 -0.033 0.000 2.410 379 R HA 0.384 4.724 4.340 -0.000 0.000 0.288 379 R C -0.546 175.698 176.300 -0.093 0.000 1.051 379 R CA -0.698 55.359 56.100 -0.071 0.000 1.021 379 R CB 0.372 30.632 30.300 -0.067 0.000 1.032 379 R HN 0.573 nan 8.270 nan 0.000 0.481 380 L N 3.901 125.032 121.223 -0.154 0.000 2.410 380 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 380 L C -0.841 175.919 176.870 -0.183 0.000 1.152 380 L CA 0.686 55.421 54.840 -0.175 0.000 0.855 380 L CB 0.596 42.503 42.059 -0.253 0.000 1.129 380 L HN 0.495 nan 8.230 nan 0.000 0.463 381 K N 6.876 127.150 120.400 -0.209 0.000 2.292 381 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 381 K C -1.150 175.158 176.600 -0.486 0.000 0.940 381 K CA -0.518 55.558 56.287 -0.351 0.000 0.811 381 K CB 2.082 34.320 32.500 -0.438 0.000 1.120 381 K HN 0.589 nan 8.250 nan 0.000 0.428 382 I N 3.326 123.656 120.570 -0.400 0.000 2.362 382 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 382 I C 0.229 176.188 176.117 -0.263 0.000 0.994 382 I CA -0.493 60.650 61.300 -0.262 0.000 1.158 382 I CB 0.906 38.876 38.000 -0.050 0.000 1.315 382 I HN 0.652 nan 8.210 nan 0.000 0.451 383 Y N 4.959 125.359 120.300 0.166 0.000 2.396 383 Y HA 0.168 4.718 4.550 -0.000 0.000 0.292 383 Y C 0.293 176.360 175.900 0.279 0.000 1.128 383 Y CA 0.033 58.242 58.100 0.182 0.000 1.194 383 Y CB 0.521 39.078 38.460 0.162 0.000 1.124 383 Y HN 0.512 nan 8.280 nan 0.000 0.543 384 Y N -0.532 119.964 120.300 0.327 0.000 2.638 384 Y HA 0.708 5.258 4.550 -0.000 0.000 0.335 384 Y C -1.691 174.399 175.900 0.316 0.000 1.155 384 Y CA -1.729 56.542 58.100 0.286 0.000 1.046 384 Y CB 1.503 40.119 38.460 0.261 0.000 1.303 384 Y HN -0.161 nan 8.280 nan 0.000 0.460 385 A N 2.267 124.847 122.820 -0.401 0.000 2.547 385 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 385 A C -1.394 175.941 177.584 -0.414 0.000 1.056 385 A CA -0.163 51.735 52.037 -0.231 0.000 0.688 385 A CB 1.784 20.713 19.000 -0.119 0.000 1.282 385 A HN 0.814 nan 8.150 nan 0.000 0.400 386 T N 0.330 114.844 114.554 -0.066 0.000 2.894 386 T HA 0.516 4.866 4.350 -0.000 0.000 0.309 386 T C -0.925 173.887 174.700 0.186 0.000 1.208 386 T CA -0.314 61.826 62.100 0.066 0.000 1.016 386 T CB 1.595 70.617 68.868 0.256 0.000 1.192 386 T HN 0.892 nan 8.240 nan 0.000 0.491 387 Q N 1.877 121.748 119.800 0.118 0.000 2.314 387 Q HA 0.470 4.810 4.340 -0.000 0.000 0.258 387 Q C 0.875 176.818 176.000 -0.095 0.000 0.954 387 Q CA -0.214 55.498 55.803 -0.152 0.000 0.890 387 Q CB 1.101 29.655 28.738 -0.306 0.000 1.210 387 Q HN 0.636 nan 8.270 nan 0.000 0.410 388 V N -0.397 119.437 119.914 -0.134 0.000 3.570 388 V HA 0.341 4.461 4.120 -0.000 0.000 0.257 388 V C 0.113 176.170 176.094 -0.061 0.000 1.272 388 V CA 0.661 62.959 62.300 -0.003 0.000 1.079 388 V CB 0.334 32.216 31.823 0.097 0.000 0.829 388 V HN 0.666 nan 8.190 nan 0.000 0.454 389 S N -0.047 115.549 115.700 -0.173 0.000 2.615 389 S HA 0.805 5.275 4.470 -0.000 0.000 0.269 389 S C -0.858 173.592 174.600 -0.250 0.000 1.161 389 S CA -0.023 58.089 58.200 -0.147 0.000 0.817 389 S CB 1.730 64.894 63.200 -0.060 0.000 1.131 389 S HN 1.504 nan 8.310 nan 0.000 0.467 390 V N -1.917 117.878 119.914 -0.198 0.000 3.166 390 V HA 0.761 4.881 4.120 -0.000 0.000 0.317 390 V C -0.468 175.462 176.094 -0.273 0.000 1.136 390 V CA -1.306 60.848 62.300 -0.244 0.000 1.035 390 V CB 0.654 32.357 31.823 -0.200 0.000 1.110 390 V HN 1.189 nan 8.190 nan 0.000 0.450 391 K N -0.047 120.060 120.400 -0.488 0.000 3.653 391 K HA -0.110 4.209 4.320 -0.000 0.000 0.275 391 K C -2.458 173.920 176.600 -0.371 0.000 0.962 391 K CA 0.621 56.394 56.287 -0.858 0.000 0.773 391 K CB -1.803 30.457 32.500 -0.400 0.000 1.463 391 K HN 0.807 nan 8.250 nan 0.000 0.450 392 P HA 0.307 nan 4.420 nan 0.000 0.280 392 P C -2.681 174.437 177.300 -0.305 0.000 1.272 392 P CA -2.072 60.826 63.100 -0.336 0.000 0.819 392 P CB 0.441 32.076 31.700 -0.109 0.000 1.122 393 P HA 0.136 nan 4.420 nan 0.000 0.267 393 P C -0.567 176.413 177.300 -0.533 0.000 1.209 393 P CA 0.683 63.512 63.100 -0.453 0.000 0.763 393 P CB 0.093 31.528 31.700 -0.441 0.000 0.816 394 S N 2.710 118.010 115.700 -0.667 0.000 2.536 394 S HA 0.719 5.189 4.470 -0.000 0.000 0.287 394 S C -0.871 173.348 174.600 -0.635 0.000 1.101 394 S CA -0.366 57.589 58.200 -0.408 0.000 0.950 394 S CB 0.755 63.953 63.200 -0.003 0.000 1.056 394 S HN 0.174 nan 8.310 nan 0.000 0.481 395 F N 0.569 120.526 119.950 0.012 0.000 2.563 395 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 395 F C -0.336 175.516 175.800 0.086 0.000 1.076 395 F CA -1.037 56.960 58.000 -0.004 0.000 0.921 395 F CB 1.503 40.439 39.000 -0.106 0.000 1.209 395 F HN 0.205 nan 8.300 nan 0.000 0.462 396 V N 3.105 123.120 119.914 0.168 0.000 2.409 396 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 396 V C -0.718 175.255 176.094 -0.200 0.000 1.020 396 V CA -0.897 61.366 62.300 -0.063 0.000 0.848 396 V CB 1.745 33.385 31.823 -0.304 0.000 0.990 396 V HN 0.624 nan 8.190 nan 0.000 0.430 397 V N 2.773 122.579 119.914 -0.179 0.000 2.394 397 V HA 0.641 4.761 4.120 -0.000 0.000 0.282 397 V C -0.609 175.357 176.094 -0.213 0.000 1.031 397 V CA -0.496 61.730 62.300 -0.122 0.000 0.881 397 V CB 1.002 32.812 31.823 -0.021 0.000 0.982 397 V HN 0.526 nan 8.190 nan 0.000 0.451 398 F N 5.096 125.123 119.950 0.128 0.000 2.420 398 F HA 0.667 5.194 4.527 -0.000 0.000 0.352 398 F C 0.642 176.564 175.800 0.202 0.000 1.108 398 F CA 0.058 58.155 58.000 0.162 0.000 1.162 398 F CB 1.663 40.791 39.000 0.214 0.000 1.118 398 F HN 0.733 nan 8.300 nan 0.000 0.510 399 V N 0.561 120.667 119.914 0.320 0.000 3.156 399 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 399 V C 0.386 176.655 176.094 0.291 0.000 1.208 399 V CA -0.847 61.561 62.300 0.180 0.000 1.063 399 V CB 1.691 33.541 31.823 0.046 0.000 1.098 399 V HN 0.602 nan 8.190 nan 0.000 0.452 400 N N 0.608 119.398 118.700 0.150 0.000 2.062 400 N HA -0.052 4.688 4.740 -0.000 0.000 0.191 400 N C 0.002 175.582 175.510 0.116 0.000 1.042 400 N CA 2.189 55.352 53.050 0.188 0.000 0.845 400 N CB -0.071 38.446 38.487 0.051 0.000 1.024 400 N HN 0.977 nan 8.380 nan 0.000 0.424 401 D N -1.475 118.958 120.400 0.055 0.000 2.764 401 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 401 D C -2.240 174.064 176.300 0.006 0.000 1.347 401 D CA -1.600 52.421 54.000 0.035 0.000 0.953 401 D CB 1.784 42.596 40.800 0.019 0.000 1.476 401 D HN -0.060 nan 8.370 nan 0.000 0.585 402 P HA -0.108 nan 4.420 nan 0.000 0.219 402 P C 1.029 178.306 177.300 -0.037 0.000 1.146 402 P CA 0.775 63.876 63.100 0.001 0.000 0.808 402 P CB 0.474 32.189 31.700 0.024 0.000 0.779 403 E N -0.035 120.133 120.200 -0.055 0.000 2.130 403 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 403 E C 1.285 177.711 176.600 -0.290 0.000 0.998 403 E CA 0.746 57.071 56.400 -0.126 0.000 0.806 403 E CB -0.607 29.048 29.700 -0.075 0.000 0.738 403 E HN 0.359 nan 8.360 nan 0.000 0.459 407 F N 1.895 121.963 119.950 0.196 0.000 2.186 407 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 407 F C 2.340 178.223 175.800 0.138 0.000 1.090 407 F CA 2.042 60.116 58.000 0.123 0.000 1.307 407 F CB -0.152 38.895 39.000 0.078 0.000 1.019 407 F HN 0.534 nan 8.300 nan 0.000 0.489 408 S N -0.727 115.017 115.700 0.073 0.000 2.370 408 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 408 S C 2.089 176.706 174.600 0.028 0.000 1.033 408 S CA 1.401 59.586 58.200 -0.025 0.000 1.011 408 S CB -1.590 61.660 63.200 0.083 0.000 0.852 408 S HN 0.547 nan 8.310 nan 0.000 0.457 409 Y N 2.193 122.512 120.300 0.033 0.000 2.263 409 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 409 Y C 2.645 178.581 175.900 0.060 0.000 1.130 409 Y CA 1.622 59.761 58.100 0.066 0.000 1.179 409 Y CB -0.388 38.099 38.460 0.044 0.000 0.998 409 Y HN 0.433 nan 8.280 nan 0.000 0.532 410 E N -0.316 119.926 120.200 0.070 0.000 2.085 410 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 410 E C 2.181 178.664 176.600 -0.195 0.000 0.994 410 E CA 1.207 57.573 56.400 -0.056 0.000 0.801 410 E CB -0.012 29.678 29.700 -0.017 0.000 0.743 410 E HN 0.184 nan 8.360 nan 0.000 0.453 411 R N -0.155 120.157 120.500 -0.314 0.000 2.096 411 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 411 R C 2.032 178.227 176.300 -0.175 0.000 1.127 411 R CA 1.281 57.198 56.100 -0.304 0.000 0.968 411 R CB -0.949 29.103 30.300 -0.413 0.000 0.861 411 R HN 0.304 nan 8.270 nan 0.000 0.440 412 F N 0.473 120.246 119.950 -0.296 0.000 2.102 412 F HA -0.126 4.401 4.527 0.000 0.000 0.298 412 F C 1.629 177.232 175.800 -0.328 0.000 1.105 412 F CA 1.439 59.251 58.000 -0.313 0.000 1.239 412 F CB -0.266 38.484 39.000 -0.417 0.000 0.991 412 F HN -0.059 nan 8.300 nan 0.000 0.474 413 L N 0.177 121.146 121.223 -0.423 0.000 2.083 413 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 413 L C 2.568 179.208 176.870 -0.384 0.000 1.083 413 L CA 1.839 56.413 54.840 -0.443 0.000 0.752 413 L CB -0.903 41.002 42.059 -0.256 0.000 0.899 413 L HN 0.278 nan 8.230 nan 0.000 0.433 414 E N 0.443 120.465 120.200 -0.296 0.000 2.058 414 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 414 E C 1.878 178.350 176.600 -0.214 0.000 0.997 414 E CA 1.467 57.726 56.400 -0.235 0.000 0.801 414 E CB 0.090 29.688 29.700 -0.169 0.000 0.746 414 E HN 0.467 nan 8.360 nan 0.000 0.450 415 N N 0.264 118.814 118.700 -0.250 0.000 2.188 415 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 415 N C 1.720 177.085 175.510 -0.242 0.000 1.018 415 N CA 0.779 53.705 53.050 -0.207 0.000 0.858 415 N CB -0.164 38.204 38.487 -0.198 0.000 0.989 415 N HN 0.127 nan 8.380 nan 0.000 0.426 416 R N 0.756 121.018 120.500 -0.397 0.000 2.090 416 R HA 0.128 4.468 4.340 -0.000 0.000 0.228 416 R C 2.299 178.492 176.300 -0.179 0.000 1.110 416 R CA 0.285 56.179 56.100 -0.344 0.000 0.973 416 R CB -0.860 29.137 30.300 -0.505 0.000 0.869 416 R HN 0.323 nan 8.270 nan 0.000 0.440 417 I N 0.828 121.309 120.570 -0.149 0.000 2.208 417 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 417 I C 2.576 178.851 176.117 0.262 0.000 1.097 417 I CA 1.490 62.822 61.300 0.052 0.000 1.363 417 I CB -0.229 37.662 38.000 -0.182 0.000 1.051 417 I HN 0.123 nan 8.210 nan 0.000 0.413 418 R N 0.447 121.031 120.500 0.139 0.000 2.073 418 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 418 R C 1.976 178.337 176.300 0.101 0.000 1.134 418 R CA 1.689 57.919 56.100 0.217 0.000 0.952 418 R CB -0.472 29.901 30.300 0.123 0.000 0.850 418 R HN 0.322 nan 8.270 nan 0.000 0.433 419 D N 0.595 120.992 120.400 -0.006 0.000 2.133 419 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 419 D C 1.757 177.993 176.300 -0.107 0.000 0.997 419 D CA 1.806 55.770 54.000 -0.060 0.000 0.840 419 D CB -0.228 40.510 40.800 -0.102 0.000 0.947 419 D HN 0.291 nan 8.370 nan 0.000 0.452 420 A N -0.726 121.995 122.820 -0.165 0.000 1.897 420 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 420 A C 1.743 179.016 177.584 -0.517 0.000 1.181 420 A CA 0.897 52.686 52.037 -0.414 0.000 0.620 420 A CB -0.494 18.118 19.000 -0.646 0.000 0.821 420 A HN 0.238 nan 8.150 nan 0.000 0.443 421 F N -2.019 117.892 119.950 -0.065 0.000 2.724 421 F HA 0.403 4.930 4.527 -0.000 0.000 0.306 421 F C 1.842 177.455 175.800 -0.311 0.000 1.100 421 F CA 0.590 58.472 58.000 -0.197 0.000 1.255 421 F CB 0.731 39.578 39.000 -0.256 0.000 1.072 421 F HN 0.480 nan 8.300 nan 0.000 0.589 422 G N 0.430 109.228 108.800 -0.002 0.000 4.257 422 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.270 422 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.270 422 G C 0.595 175.562 174.900 0.111 0.000 1.717 422 G CA -0.110 44.980 45.100 -0.016 0.000 1.170 422 G HN 0.251 nan 8.290 nan 0.000 0.642 423 F N 1.606 121.607 119.950 0.085 0.000 2.953 423 F HA -0.166 4.361 4.527 -0.000 0.000 0.292 423 F C 0.758 176.595 175.800 0.062 0.000 0.747 423 F CA 0.848 58.887 58.000 0.065 0.000 1.222 423 F CB -1.376 37.659 39.000 0.059 0.000 1.457 423 F HN 0.531 nan 8.300 nan 0.000 0.383 424 E N 0.434 120.751 120.200 0.194 0.000 2.442 424 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 424 E C 1.225 177.935 176.600 0.184 0.000 1.004 424 E CA 1.306 57.812 56.400 0.176 0.000 0.928 424 E CB 0.281 30.042 29.700 0.102 0.000 0.937 424 E HN 0.399 nan 8.360 nan 0.000 0.446 425 G N 2.023 110.976 108.800 0.255 0.000 2.225 425 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 425 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 425 G C 0.465 175.510 174.900 0.241 0.000 0.988 425 G CA 0.384 45.635 45.100 0.252 0.000 0.625 425 G HN 0.731 nan 8.290 nan 0.000 0.527 426 T N 2.288 116.883 114.554 0.069 0.000 2.876 426 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 426 T C -2.746 171.488 174.700 -0.776 0.000 1.014 426 T CA -1.200 60.795 62.100 -0.175 0.000 0.986 426 T CB 2.776 71.714 68.868 0.117 0.000 1.021 426 T HN 0.063 nan 8.240 nan 0.000 0.458 427 P HA 0.400 nan 4.420 nan 0.000 0.274 427 P C -0.647 176.451 177.300 -0.336 0.000 1.246 427 P CA -0.462 62.218 63.100 -0.700 0.000 0.795 427 P CB 0.586 32.111 31.700 -0.292 0.000 1.006 428 I N -3.239 117.181 120.570 -0.250 0.000 2.689 428 I HA 0.601 4.771 4.170 -0.000 0.000 0.299 428 I C -0.810 175.215 176.117 -0.154 0.000 1.059 428 I CA -1.224 59.940 61.300 -0.227 0.000 1.055 428 I CB 2.587 40.408 38.000 -0.298 0.000 1.243 428 I HN -0.095 nan 8.210 nan 0.000 0.425 429 K N 5.395 125.701 120.400 -0.158 0.000 2.182 429 K HA 0.740 5.060 4.320 -0.000 0.000 0.262 429 K C -0.775 175.673 176.600 -0.253 0.000 0.957 429 K CA -0.424 55.703 56.287 -0.268 0.000 0.842 429 K CB 2.144 34.474 32.500 -0.284 0.000 1.099 429 K HN 0.595 nan 8.250 nan 0.000 0.438 430 I N 2.399 122.716 120.570 -0.422 0.000 2.498 430 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 430 I C -1.033 174.775 176.117 -0.515 0.000 1.032 430 I CA -0.792 60.339 61.300 -0.281 0.000 1.073 430 I CB 1.333 39.246 38.000 -0.146 0.000 1.251 430 I HN 0.542 nan 8.210 nan 0.000 0.426 431 F N 4.316 124.266 119.950 -0.000 0.000 2.507 431 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 431 F C 0.368 176.122 175.800 -0.077 0.000 1.116 431 F CA -0.806 57.177 58.000 -0.028 0.000 0.930 431 F CB 1.797 40.771 39.000 -0.043 0.000 1.146 431 F HN 0.381 nan 8.300 nan 0.000 0.447 432 A N 4.062 126.948 122.820 0.110 0.000 2.309 432 A HA 0.871 5.191 4.320 -0.000 0.000 0.298 432 A C -0.261 177.323 177.584 0.000 0.000 1.165 432 A CA -0.661 51.389 52.037 0.023 0.000 0.821 432 A CB 0.569 19.587 19.000 0.029 0.000 1.102 432 A HN 0.686 nan 8.150 nan 0.000 0.500 433 R N 0.855 121.303 120.500 -0.087 0.000 2.686 433 R HA 0.603 4.943 4.340 -0.000 0.000 0.283 433 R C -0.532 175.810 176.300 0.069 0.000 0.978 433 R CA -0.536 55.529 56.100 -0.059 0.000 0.897 433 R CB 1.993 32.164 30.300 -0.216 0.000 1.192 433 R HN 0.855 nan 8.270 nan 0.000 0.457 434 A N 2.640 125.526 122.820 0.110 0.000 2.409 434 A HA 0.248 4.568 4.320 -0.000 0.000 0.267 434 A C 0.342 178.054 177.584 0.214 0.000 1.127 434 A CA -0.245 51.885 52.037 0.156 0.000 0.795 434 A CB 0.168 19.227 19.000 0.099 0.000 1.061 434 A HN 0.543 nan 8.150 nan 0.000 0.502 435 R N 2.150 122.789 120.500 0.232 0.000 3.206 435 R HA 0.156 4.496 4.340 -0.000 0.000 0.209 435 R C 0.167 176.484 176.300 0.030 0.000 1.632 435 R CA 0.392 56.544 56.100 0.087 0.000 1.234 435 R CB -0.308 29.971 30.300 -0.035 0.000 1.270 435 R HN 0.801 nan 8.270 nan 0.000 0.665 436 K N 0.000 120.423 120.400 0.039 0.000 2.780 436 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 436 K CA 0.000 56.297 56.287 0.017 0.000 0.838 436 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543