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 3l55_1_A DATA FIRST_RESID 8 DATA SEQUENCE YXEESAQSAV DNFGLGFNLG NTLDANGCGT GKPVATYETF WGQPETTQDX DATA SEQUENCE XTFLXQNGFN AVRIPVTWYE HXDAEGNVDE AWXXRVKAIV EYAXNAGLYA DATA SEQUENCE IVNVHHDTAA GSGAWIKADT DVYAATKEKF KKLWTQIANA LADYDQHLLF DATA SEQUENCE EGYNEXLDGN NSWDEPQKAS GYEALNNYAQ DFVDAVRATG GNNATRNLIV DATA SEQUENCE NTYAAAKGEN VLNNFXLPTD AVNNHLIVQV HSYDPWNFFN TKTTWDSECH DATA SEQUENCE NTLTEIFSAL SKKFTTIPYI IGEYGTHGES DISVSKSSPA EKIKLAADQA DATA SEQUENCE ADXVKLAKDH HSATFYWXSI FDGSDRIQPQ WSLPTVVEAX QEAYN 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.911 175.900 0.018 0.000 1.272 8 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 8 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 11 E N 1.425 121.618 120.200 -0.011 0.000 2.392 11 E HA 0.453 4.805 4.350 0.003 0.000 0.279 11 E C -1.013 175.660 176.600 0.122 0.000 0.964 11 E CA -0.897 55.522 56.400 0.033 0.000 0.777 11 E CB 1.419 31.106 29.700 -0.021 0.000 1.249 11 E HN 0.440 nan 8.360 nan 0.000 0.449 12 S N 0.727 116.425 115.700 -0.003 0.000 2.573 12 S HA 0.270 4.742 4.470 0.003 0.000 0.277 12 S C 1.306 175.896 174.600 -0.017 0.000 1.346 12 S CA -0.018 58.132 58.200 -0.084 0.000 1.034 12 S CB 1.289 64.418 63.200 -0.118 0.000 0.879 12 S HN 0.821 nan 8.310 nan 0.000 0.528 13 A N 1.456 124.266 122.820 -0.016 0.000 1.917 13 A HA -0.191 4.131 4.320 0.003 0.000 0.219 13 A C 2.277 179.796 177.584 -0.108 0.000 1.182 13 A CA 2.133 54.162 52.037 -0.013 0.000 0.633 13 A CB -1.318 17.687 19.000 0.009 0.000 0.819 13 A HN 0.918 nan 8.150 nan 0.000 0.448 14 Q N 0.025 119.762 119.800 -0.105 0.000 2.124 14 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 14 Q C 2.227 178.133 176.000 -0.157 0.000 0.977 14 Q CA 2.103 57.829 55.803 -0.129 0.000 0.850 14 Q CB -0.424 28.254 28.738 -0.101 0.000 0.901 14 Q HN 0.577 nan 8.270 nan 0.000 0.429 15 S N -0.047 115.579 115.700 -0.124 0.000 2.382 15 S HA -0.122 4.350 4.470 0.003 0.000 0.228 15 S C 1.853 176.341 174.600 -0.185 0.000 1.027 15 S CA 0.849 58.984 58.200 -0.109 0.000 0.991 15 S CB -0.559 62.608 63.200 -0.055 0.000 0.823 15 S HN 0.598 nan 8.310 nan 0.000 0.469 16 A N 1.356 124.031 122.820 -0.242 0.000 1.851 16 A HA -0.090 4.232 4.320 0.003 0.000 0.216 16 A C 2.342 179.283 177.584 -1.072 0.000 1.195 16 A CA 1.807 53.543 52.037 -0.502 0.000 0.622 16 A CB -1.167 17.661 19.000 -0.286 0.000 0.831 16 A HN 0.327 nan 8.150 nan 0.000 0.444 17 V N 0.836 120.163 119.914 -0.977 0.000 2.324 17 V HA -0.273 3.849 4.120 0.003 0.000 0.250 17 V C 2.020 177.784 176.094 -0.549 0.000 1.060 17 V CA 2.419 64.101 62.300 -1.030 0.000 1.042 17 V CB -0.904 30.633 31.823 -0.476 0.000 0.650 17 V HN 0.515 nan 8.190 nan 0.000 0.450 18 D N -0.145 120.060 120.400 -0.325 0.000 2.264 18 D HA -0.083 4.559 4.640 0.003 0.000 0.208 18 D C 1.806 178.059 176.300 -0.079 0.000 0.966 18 D CA 0.745 54.666 54.000 -0.133 0.000 0.864 18 D CB -0.270 40.486 40.800 -0.074 0.000 0.933 18 D HN 0.394 nan 8.370 nan 0.000 0.499 19 N N -0.380 118.213 118.700 -0.178 0.000 2.325 19 N HA -0.005 4.737 4.740 0.003 0.000 0.182 19 N C 1.216 176.761 175.510 0.057 0.000 1.088 19 N CA -0.075 52.961 53.050 -0.024 0.000 0.879 19 N CB -0.024 38.504 38.487 0.068 0.000 0.983 19 N HN 0.059 nan 8.380 nan 0.000 0.471 20 F N 1.328 121.136 119.950 -0.236 0.000 2.161 20 F HA -0.026 4.502 4.527 0.002 0.000 0.300 20 F C 2.159 177.861 175.800 -0.163 0.000 1.089 20 F CA 0.744 58.635 58.000 -0.182 0.000 1.282 20 F CB -1.112 37.797 39.000 -0.152 0.000 1.010 20 F HN 0.077 nan 8.300 nan 0.000 0.485 21 G N 0.772 109.583 108.800 0.018 0.000 2.596 21 G HA2 -0.343 3.619 3.960 0.003 0.000 0.295 21 G HA3 -0.343 3.619 3.960 0.003 0.000 0.295 21 G C -0.027 174.553 174.900 -0.533 0.000 1.240 21 G CA 0.103 44.978 45.100 -0.375 0.000 0.985 21 G HN 0.256 nan 8.290 nan 0.000 0.555 22 L N 1.920 122.669 121.223 -0.789 0.000 2.367 22 L HA 0.564 4.906 4.340 0.003 0.000 0.275 22 L C 1.265 177.854 176.870 -0.468 0.000 1.129 22 L CA 0.183 54.565 54.840 -0.763 0.000 0.839 22 L CB 0.600 41.857 42.059 -1.337 0.000 1.133 22 L HN 0.885 nan 8.230 nan 0.000 0.453 23 G N 2.344 110.952 108.800 -0.320 0.000 2.473 23 G HA2 0.642 4.604 3.960 0.003 0.000 0.321 23 G HA3 0.642 4.604 3.960 0.003 0.000 0.321 23 G C -1.868 173.281 174.900 0.415 0.000 1.200 23 G CA -0.312 44.617 45.100 -0.286 0.000 0.963 23 G HN 0.371 nan 8.290 nan 0.000 0.483 24 F N 0.620 120.813 119.950 0.405 0.000 2.581 24 F HA 0.481 5.011 4.527 0.006 0.000 0.311 24 F C -0.785 175.239 175.800 0.373 0.000 1.113 24 F CA -1.280 56.947 58.000 0.379 0.000 0.935 24 F CB 2.026 41.125 39.000 0.165 0.000 1.232 24 F HN 0.319 nan 8.300 nan 0.000 0.445 25 N N 5.327 123.639 118.700 -0.646 0.000 2.419 25 N HA 0.208 4.950 4.740 0.003 0.000 0.264 25 N C -0.746 174.014 175.510 -1.250 0.000 1.031 25 N CA -0.388 52.265 53.050 -0.663 0.000 0.951 25 N CB 1.891 40.155 38.487 -0.371 0.000 1.101 25 N HN 0.656 nan 8.380 nan 0.000 0.488 26 L N 3.288 124.169 121.223 -0.570 0.000 2.416 26 L HA 0.240 4.582 4.340 0.003 0.000 0.243 26 L C 0.851 177.492 176.870 -0.383 0.000 1.373 26 L CA -0.149 54.516 54.840 -0.292 0.000 1.227 26 L CB -0.642 41.414 42.059 -0.005 0.000 1.428 26 L HN 0.446 nan 8.230 nan 0.000 0.425 27 G N 0.881 109.256 108.800 -0.708 0.000 2.539 27 G HA2 0.174 4.136 3.960 0.003 0.000 0.258 27 G HA3 0.174 4.136 3.960 0.003 0.000 0.258 27 G C 0.319 175.085 174.900 -0.224 0.000 1.202 27 G CA -0.447 44.177 45.100 -0.793 0.000 0.851 27 G HN 0.576 nan 8.290 nan 0.000 0.556 28 N N -0.851 117.928 118.700 0.131 0.000 2.725 28 N HA -0.159 4.583 4.740 0.003 0.000 0.249 28 N C 0.940 176.561 175.510 0.185 0.000 1.103 28 N CA 1.474 54.772 53.050 0.413 0.000 0.707 28 N CB -1.126 37.647 38.487 0.477 0.000 1.043 28 N HN 0.554 nan 8.380 nan 0.000 0.553 29 T N -1.022 113.557 114.554 0.041 0.000 3.066 29 T HA 0.310 4.662 4.350 0.003 0.000 0.176 29 T C 1.774 176.473 174.700 -0.002 0.000 0.826 29 T CA -0.078 62.027 62.100 0.008 0.000 1.280 29 T CB -0.002 68.851 68.868 -0.026 0.000 2.214 29 T HN 0.053 nan 8.240 nan 0.000 0.399 30 L N 2.424 123.623 121.223 -0.039 0.000 2.465 30 L HA 0.018 4.360 4.340 0.003 0.000 0.224 30 L C 1.838 178.727 176.870 0.032 0.000 1.145 30 L CA 0.826 55.669 54.840 0.005 0.000 0.834 30 L CB -0.583 41.340 42.059 -0.226 0.000 0.944 30 L HN 0.520 nan 8.230 nan 0.000 0.451 31 D N 0.332 120.702 120.400 -0.051 0.000 2.347 31 D HA -0.002 4.640 4.640 0.003 0.000 0.213 31 D C 1.022 177.247 176.300 -0.125 0.000 0.985 31 D CA 0.157 54.141 54.000 -0.026 0.000 0.879 31 D CB -0.011 40.734 40.800 -0.091 0.000 0.919 31 D HN 0.136 nan 8.370 nan 0.000 0.526 32 A N 1.296 123.881 122.820 -0.392 0.000 2.498 32 A HA 0.369 4.691 4.320 0.003 0.000 0.239 32 A C 0.549 177.727 177.584 -0.678 0.000 1.068 32 A CA -0.166 51.155 52.037 -1.193 0.000 0.766 32 A CB 0.059 18.568 19.000 -0.818 0.000 1.003 32 A HN 0.523 nan 8.150 nan 0.000 0.497 33 N N -0.164 118.126 118.700 -0.684 0.000 2.961 33 N HA 0.506 5.248 4.740 0.003 0.000 0.245 33 N C -0.064 175.568 175.510 0.204 0.000 1.404 33 N CA -0.111 52.849 53.050 -0.150 0.000 0.880 33 N CB 1.074 39.533 38.487 -0.046 0.000 1.461 33 N HN 1.669 nan 8.380 nan 0.000 0.510 34 G N -1.048 107.762 108.800 0.018 0.000 2.227 34 G HA2 -0.238 3.724 3.960 0.003 0.000 0.168 34 G HA3 -0.238 3.724 3.960 0.003 0.000 0.168 34 G C 0.766 175.573 174.900 -0.155 0.000 1.006 34 G CA 0.141 45.349 45.100 0.181 0.000 0.684 34 G HN 1.209 nan 8.290 nan 0.000 0.489 35 C N 0.595 119.416 119.300 -0.799 0.000 2.626 35 C HA 0.637 5.099 4.460 0.003 0.000 0.266 35 C C 1.836 176.563 174.990 -0.438 0.000 1.317 35 C CA 0.080 58.580 59.018 -0.864 0.000 1.716 35 C CB -1.193 25.678 27.740 -1.449 0.000 1.819 35 C HN 2.309 nan 8.230 nan 0.000 0.578 36 G N 1.115 109.743 108.800 -0.286 0.000 2.710 36 G HA2 0.183 4.145 3.960 0.003 0.000 0.668 36 G HA3 0.183 4.145 3.960 0.003 0.000 0.668 36 G C -0.281 174.527 174.900 -0.154 0.000 1.320 36 G CA -0.173 44.829 45.100 -0.164 0.000 0.860 36 G HN 1.226 nan 8.290 nan 0.000 0.538 37 T N -2.132 112.357 114.554 -0.109 0.000 2.874 37 T HA 0.655 5.007 4.350 0.003 0.000 0.281 37 T C 1.747 176.425 174.700 -0.036 0.000 0.994 37 T CA 1.075 63.119 62.100 -0.093 0.000 1.015 37 T CB 1.354 70.161 68.868 -0.102 0.000 1.028 37 T HN 2.774 nan 8.240 nan 0.000 0.523 38 G N 0.724 109.527 108.800 0.006 0.000 2.155 38 G HA2 -0.210 3.752 3.960 0.003 0.000 0.257 38 G HA3 -0.210 3.752 3.960 0.003 0.000 0.257 38 G C 0.132 175.053 174.900 0.035 0.000 0.983 38 G CA 0.119 45.230 45.100 0.018 0.000 0.676 38 G HN 0.805 nan 8.290 nan 0.000 0.528 39 K N 0.370 120.806 120.400 0.061 0.000 2.090 39 K HA 0.476 4.798 4.320 0.003 0.000 0.250 39 K C -2.185 174.497 176.600 0.137 0.000 1.004 39 K CA -1.964 54.301 56.287 -0.035 0.000 0.919 39 K CB 0.224 32.479 32.500 -0.408 0.000 1.045 39 K HN 0.026 nan 8.250 nan 0.000 0.471 40 P HA -0.019 nan 4.420 nan 0.000 0.267 40 P C 1.058 178.507 177.300 0.248 0.000 1.200 40 P CA -0.110 63.061 63.100 0.118 0.000 0.772 40 P CB 0.449 32.179 31.700 0.050 0.000 0.855 41 V N 2.715 122.799 119.914 0.284 0.000 2.282 41 V HA -0.332 3.790 4.120 0.003 0.000 0.249 41 V C 2.310 178.622 176.094 0.362 0.000 1.057 41 V CA 2.734 65.276 62.300 0.404 0.000 1.032 41 V CB -1.582 30.383 31.823 0.238 0.000 0.645 41 V HN 0.721 nan 8.190 nan 0.000 0.447 42 A N -0.871 122.062 122.820 0.187 0.000 2.070 42 A HA -0.208 4.114 4.320 0.003 0.000 0.220 42 A C 2.323 179.972 177.584 0.108 0.000 1.159 42 A CA 2.212 54.326 52.037 0.128 0.000 0.656 42 A CB -0.774 18.270 19.000 0.073 0.000 0.800 42 A HN 0.529 nan 8.150 nan 0.000 0.453 43 T N -1.264 113.321 114.554 0.052 0.000 2.904 43 T HA -0.084 4.268 4.350 0.003 0.000 0.267 43 T C 1.567 176.172 174.700 -0.158 0.000 1.059 43 T CA 1.603 63.647 62.100 -0.094 0.000 1.137 43 T CB -0.366 68.341 68.868 -0.268 0.000 0.879 43 T HN 0.646 nan 8.240 nan 0.000 0.467 44 Y N 1.218 121.517 120.300 -0.002 0.000 2.176 44 Y HA 0.055 4.607 4.550 0.003 0.000 0.291 44 Y C 2.599 178.532 175.900 0.055 0.000 1.122 44 Y CA 0.838 58.910 58.100 -0.047 0.000 1.128 44 Y CB -0.300 38.133 38.460 -0.045 0.000 1.005 44 Y HN 0.192 nan 8.280 nan 0.000 0.509 45 E N 0.084 120.461 120.200 0.294 0.000 2.209 45 E HA -0.195 4.157 4.350 0.003 0.000 0.196 45 E C 1.474 178.147 176.600 0.122 0.000 0.993 45 E CA 1.768 58.274 56.400 0.176 0.000 0.819 45 E CB -0.037 29.738 29.700 0.124 0.000 0.745 45 E HN 0.523 nan 8.360 nan 0.000 0.477 46 T N -2.583 112.052 114.554 0.135 0.000 3.054 46 T HA 0.043 4.395 4.350 0.003 0.000 0.255 46 T C 1.168 175.981 174.700 0.188 0.000 1.035 46 T CA -0.460 61.715 62.100 0.126 0.000 0.941 46 T CB -0.197 68.725 68.868 0.089 0.000 1.026 46 T HN 0.108 nan 8.240 nan 0.000 0.533 47 F N 1.248 121.208 119.950 0.016 0.000 2.269 47 F HA 0.160 4.689 4.527 0.003 0.000 0.301 47 F C 0.539 176.523 175.800 0.307 0.000 1.082 47 F CA 0.276 58.307 58.000 0.052 0.000 1.360 47 F CB -0.179 38.764 39.000 -0.095 0.000 1.041 47 F HN 0.267 nan 8.300 nan 0.000 0.512 48 W N 0.425 121.755 121.300 0.050 0.000 3.015 48 W HA 0.478 5.140 4.660 0.002 0.000 0.429 48 W C 1.524 178.029 176.519 -0.024 0.000 0.976 48 W CA -0.114 57.209 57.345 -0.038 0.000 2.086 48 W CB -0.346 29.151 29.460 0.062 0.000 1.125 48 W HN 0.214 nan 8.180 nan 0.000 0.721 49 G N 0.350 109.248 108.800 0.164 0.000 2.176 49 G HA2 -0.244 3.718 3.960 0.003 0.000 0.253 49 G HA3 -0.244 3.718 3.960 0.003 0.000 0.253 49 G C 0.523 175.457 174.900 0.057 0.000 0.979 49 G CA -0.181 44.967 45.100 0.079 0.000 0.641 49 G HN 0.137 nan 8.290 nan 0.000 0.530 50 Q N 1.014 120.861 119.800 0.077 0.000 2.260 50 Q HA 0.458 4.800 4.340 0.003 0.000 0.242 50 Q C -2.039 173.962 176.000 0.003 0.000 0.932 50 Q CA -1.527 54.289 55.803 0.022 0.000 0.891 50 Q CB 1.358 30.112 28.738 0.027 0.000 1.222 50 Q HN 0.368 nan 8.270 nan 0.000 0.453 51 P HA 0.101 nan 4.420 nan 0.000 0.274 51 P C -0.616 176.668 177.300 -0.028 0.000 1.237 51 P CA -0.259 62.814 63.100 -0.045 0.000 0.793 51 P CB 0.823 32.467 31.700 -0.092 0.000 0.977 52 E N 0.158 120.350 120.200 -0.013 0.000 2.414 52 E HA 0.074 4.426 4.350 0.003 0.000 0.263 52 E C 0.056 176.652 176.600 -0.007 0.000 1.000 52 E CA 0.378 56.781 56.400 0.004 0.000 0.914 52 E CB 0.058 29.767 29.700 0.015 0.000 0.948 52 E HN 0.372 nan 8.360 nan 0.000 0.444 53 T N 2.541 117.112 114.554 0.027 0.000 2.919 53 T HA 0.196 4.549 4.350 0.003 0.000 0.302 53 T C 0.288 175.005 174.700 0.029 0.000 1.031 53 T CA -0.276 61.852 62.100 0.047 0.000 1.127 53 T CB 0.709 69.651 68.868 0.123 0.000 0.952 53 T HN 0.581 nan 8.240 nan 0.000 0.540 54 T N 0.032 114.477 114.554 -0.181 0.000 2.916 54 T HA 0.406 4.758 4.350 0.003 0.000 0.292 54 T C 0.961 175.131 174.700 -0.884 0.000 1.064 54 T CA -0.940 60.866 62.100 -0.490 0.000 1.011 54 T CB 1.894 70.599 68.868 -0.272 0.000 1.152 54 T HN 0.328 nan 8.240 nan 0.000 0.510 55 Q N 0.796 119.922 119.800 -1.124 0.000 2.096 55 Q HA -0.072 4.270 4.340 0.003 0.000 0.204 55 Q C 0.475 176.287 176.000 -0.313 0.000 0.982 55 Q CA 1.747 57.102 55.803 -0.746 0.000 0.850 55 Q CB -0.634 27.867 28.738 -0.394 0.000 0.901 55 Q HN 0.773 nan 8.270 nan 0.000 0.422 60 F N 3.090 122.906 119.950 -0.224 0.000 2.126 60 F HA 0.225 4.756 4.527 0.007 0.000 0.299 60 F C 0.821 176.351 175.800 -0.450 0.000 1.096 60 F CA 1.086 58.868 58.000 -0.363 0.000 1.255 60 F CB -0.260 38.455 39.000 -0.475 0.000 0.997 60 F HN 0.124 nan 8.300 nan 0.000 0.479 64 N N 0.087 118.609 118.700 -0.296 0.000 2.338 64 N HA 0.205 4.947 4.740 0.003 0.000 0.251 64 N C 0.438 176.042 175.510 0.157 0.000 1.199 64 N CA 0.891 53.826 53.050 -0.190 0.000 0.879 64 N CB 1.653 39.757 38.487 -0.639 0.000 1.159 64 N HN 0.383 nan 8.380 nan 0.000 0.514 65 G N 0.538 109.397 108.800 0.097 0.000 2.159 65 G HA2 -0.232 3.730 3.960 0.003 0.000 0.227 65 G HA3 -0.232 3.730 3.960 0.003 0.000 0.227 65 G C -0.304 174.570 174.900 -0.043 0.000 0.986 65 G CA -0.377 44.749 45.100 0.043 0.000 0.651 65 G HN 0.210 nan 8.290 nan 0.000 0.523 66 F N 0.443 120.349 119.950 -0.073 0.000 2.458 66 F HA 0.621 5.148 4.527 0.000 0.000 0.330 66 F C 1.077 176.857 175.800 -0.033 0.000 1.082 66 F CA -1.227 56.733 58.000 -0.065 0.000 0.995 66 F CB 1.563 40.565 39.000 0.002 0.000 1.170 66 F HN -0.082 nan 8.300 nan 0.000 0.478 67 N N 1.138 119.893 118.700 0.092 0.000 2.143 67 N HA 0.368 5.110 4.740 0.003 0.000 0.222 67 N C -0.892 174.762 175.510 0.240 0.000 1.264 67 N CA 0.187 53.328 53.050 0.152 0.000 0.897 67 N CB 1.276 39.842 38.487 0.132 0.000 1.092 67 N HN 0.522 nan 8.380 nan 0.000 0.516 68 A N 0.492 123.421 122.820 0.181 0.000 2.547 68 A HA 0.597 4.919 4.320 0.003 0.000 0.297 68 A C -1.472 176.305 177.584 0.321 0.000 1.056 68 A CA -0.484 51.663 52.037 0.185 0.000 0.688 68 A CB 2.055 20.971 19.000 -0.140 0.000 1.282 68 A HN -0.098 nan 8.150 nan 0.000 0.400 69 V N 2.318 122.459 119.914 0.378 0.000 2.638 69 V HA 0.717 4.839 4.120 0.003 0.000 0.306 69 V C -0.276 175.985 176.094 0.278 0.000 1.052 69 V CA -0.716 61.824 62.300 0.399 0.000 0.885 69 V CB 1.691 33.698 31.823 0.306 0.000 0.999 69 V HN 1.020 nan 8.190 nan 0.000 0.424 70 R N 5.826 126.442 120.500 0.192 0.000 2.312 70 R HA 0.619 4.961 4.340 0.003 0.000 0.311 70 R C -0.997 175.291 176.300 -0.019 0.000 1.004 70 R CA -0.500 55.565 56.100 -0.059 0.000 0.902 70 R CB 1.060 31.193 30.300 -0.279 0.000 1.073 70 R HN 0.773 nan 8.270 nan 0.000 0.457 71 I N 7.436 128.003 120.570 -0.006 0.000 2.442 71 I HA 0.293 4.465 4.170 0.003 0.000 0.279 71 I C -2.150 173.942 176.117 -0.042 0.000 1.081 71 I CA -2.462 58.821 61.300 -0.028 0.000 1.197 71 I CB 1.556 39.548 38.000 -0.013 0.000 1.394 71 I HN 0.406 nan 8.210 nan 0.000 0.488 72 P HA 0.124 nan 4.420 nan 0.000 0.268 72 P C -0.701 176.509 177.300 -0.150 0.000 1.204 72 P CA 0.022 63.008 63.100 -0.190 0.000 0.768 72 P CB 0.970 32.315 31.700 -0.591 0.000 0.842 73 V N 3.337 123.218 119.914 -0.055 0.000 2.686 73 V HA 0.370 4.492 4.120 0.003 0.000 0.306 73 V C -0.103 175.887 176.094 -0.174 0.000 1.065 73 V CA -0.413 61.758 62.300 -0.214 0.000 0.894 73 V CB 2.369 33.895 31.823 -0.495 0.000 1.004 73 V HN 0.407 nan 8.190 nan 0.000 0.424 74 T N 3.564 118.026 114.554 -0.154 0.000 2.771 74 T HA 0.330 4.682 4.350 0.003 0.000 0.281 74 T C -0.031 174.590 174.700 -0.133 0.000 0.982 74 T CA -0.014 62.102 62.100 0.027 0.000 0.978 74 T CB 1.175 70.140 68.868 0.161 0.000 0.930 74 T HN 0.758 nan 8.240 nan 0.000 0.447 75 W N 0.915 122.351 121.300 0.227 0.000 2.915 75 W HA 0.145 4.807 4.660 0.003 0.000 0.276 75 W C 1.840 178.361 176.519 0.004 0.000 1.215 75 W CA -0.633 56.808 57.345 0.160 0.000 1.514 75 W CB -0.212 29.369 29.460 0.201 0.000 1.017 75 W HN 0.937 nan 8.180 nan 0.000 0.598 76 Y N 0.622 121.074 120.300 0.253 0.000 2.224 76 Y HA -0.076 4.476 4.550 0.003 0.000 0.289 76 Y C 1.536 177.318 175.900 -0.197 0.000 1.146 76 Y CA 1.690 59.819 58.100 0.049 0.000 1.182 76 Y CB -1.140 37.401 38.460 0.135 0.000 0.983 76 Y HN 0.005 nan 8.280 nan 0.000 0.524 77 E N -0.023 119.566 120.200 -1.019 0.000 2.482 77 E HA -0.045 4.307 4.350 0.003 0.000 0.196 77 E C 0.193 176.209 176.600 -0.973 0.000 1.047 77 E CA 0.226 56.054 56.400 -0.954 0.000 0.869 77 E CB -0.067 28.983 29.700 -1.083 0.000 0.836 77 E HN 0.635 nan 8.360 nan 0.000 0.520 81 A N -0.586 122.192 122.820 -0.070 0.000 2.019 81 A HA -0.064 4.258 4.320 0.003 0.000 0.219 81 A C 1.275 178.812 177.584 -0.079 0.000 1.164 81 A CA 1.764 53.756 52.037 -0.076 0.000 0.644 81 A CB -0.695 18.272 19.000 -0.054 0.000 0.805 81 A HN 0.521 nan 8.150 nan 0.000 0.449 82 E N -1.417 118.745 120.200 -0.064 0.000 2.451 82 E HA 0.394 4.746 4.350 0.003 0.000 0.194 82 E C 0.943 177.506 176.600 -0.062 0.000 1.027 82 E CA 0.477 56.844 56.400 -0.055 0.000 0.914 82 E CB 0.095 29.773 29.700 -0.036 0.000 1.054 82 E HN 0.639 nan 8.360 nan 0.000 0.461 83 G N 0.959 109.706 108.800 -0.089 0.000 2.176 83 G HA2 -0.279 3.683 3.960 0.003 0.000 0.253 83 G HA3 -0.279 3.683 3.960 0.003 0.000 0.253 83 G C -0.130 174.732 174.900 -0.064 0.000 0.979 83 G CA -0.361 44.679 45.100 -0.098 0.000 0.641 83 G HN 0.242 nan 8.290 nan 0.000 0.530 84 N N 0.371 119.044 118.700 -0.045 0.000 2.497 84 N HA 0.335 5.077 4.740 0.003 0.000 0.268 84 N C 0.376 175.886 175.510 -0.001 0.000 1.171 84 N CA 0.177 53.213 53.050 -0.024 0.000 0.948 84 N CB 1.732 40.210 38.487 -0.016 0.000 1.069 84 N HN 0.124 nan 8.380 nan 0.000 0.460 85 V N 2.533 122.462 119.914 0.026 0.000 2.432 85 V HA 0.035 4.157 4.120 0.003 0.000 0.275 85 V C 0.288 176.448 176.094 0.110 0.000 1.043 85 V CA -0.804 61.559 62.300 0.105 0.000 0.925 85 V CB 1.036 32.960 31.823 0.169 0.000 0.985 85 V HN 0.505 nan 8.190 nan 0.000 0.466 86 D N 3.459 123.933 120.400 0.124 0.000 2.533 86 D HA -0.043 4.599 4.640 0.003 0.000 0.236 86 D C 1.113 177.488 176.300 0.126 0.000 1.137 86 D CA 0.432 54.497 54.000 0.107 0.000 0.867 86 D CB 0.920 41.786 40.800 0.110 0.000 1.170 86 D HN 0.732 nan 8.370 nan 0.000 0.474 87 E N 1.904 122.151 120.200 0.079 0.000 2.085 87 E HA -0.234 4.118 4.350 0.003 0.000 0.194 87 E C 1.774 178.408 176.600 0.056 0.000 0.994 87 E CA 1.228 57.663 56.400 0.059 0.000 0.801 87 E CB 0.122 29.843 29.700 0.035 0.000 0.743 87 E HN 0.553 nan 8.360 nan 0.000 0.453 88 A N 1.249 124.110 122.820 0.069 0.000 1.972 88 A HA -0.154 4.168 4.320 0.003 0.000 0.219 88 A C 1.192 178.807 177.584 0.052 0.000 1.169 88 A CA 0.546 52.616 52.037 0.056 0.000 0.635 88 A CB -0.675 18.371 19.000 0.077 0.000 0.810 88 A HN 0.550 nan 8.150 nan 0.000 0.446 93 V N 2.495 122.030 119.914 -0.633 0.000 2.295 93 V HA -0.197 3.925 4.120 0.003 0.000 0.246 93 V C 1.940 177.850 176.094 -0.307 0.000 1.049 93 V CA 2.264 64.251 62.300 -0.523 0.000 1.024 93 V CB -0.390 31.139 31.823 -0.489 0.000 0.648 93 V HN 0.274 nan 8.190 nan 0.000 0.447 94 K N 0.149 120.422 120.400 -0.212 0.000 2.044 94 K HA -0.218 4.104 4.320 0.003 0.000 0.210 94 K C 2.307 178.780 176.600 -0.211 0.000 1.049 94 K CA 1.681 57.901 56.287 -0.111 0.000 0.927 94 K CB -0.473 32.031 32.500 0.006 0.000 0.713 94 K HN 0.490 nan 8.250 nan 0.000 0.443 95 A N 1.408 124.049 122.820 -0.298 0.000 1.902 95 A HA -0.142 4.180 4.320 0.003 0.000 0.217 95 A C 2.094 179.176 177.584 -0.837 0.000 1.181 95 A CA 1.279 53.033 52.037 -0.472 0.000 0.623 95 A CB -0.516 18.221 19.000 -0.438 0.000 0.818 95 A HN 0.191 nan 8.150 nan 0.000 0.443 96 I N -0.604 119.576 120.570 -0.650 0.000 2.315 96 I HA -0.176 3.996 4.170 0.003 0.000 0.248 96 I C 2.319 178.277 176.117 -0.265 0.000 1.117 96 I CA 0.843 61.848 61.300 -0.492 0.000 1.404 96 I CB -0.367 37.499 38.000 -0.222 0.000 1.071 96 I HN 0.135 nan 8.210 nan 0.000 0.419 97 V N 0.986 120.733 119.914 -0.279 0.000 2.332 97 V HA -0.334 3.788 4.120 0.003 0.000 0.248 97 V C 2.493 178.402 176.094 -0.308 0.000 1.055 97 V CA 2.252 64.384 62.300 -0.279 0.000 1.038 97 V CB -0.603 30.974 31.823 -0.411 0.000 0.651 97 V HN 0.472 nan 8.190 nan 0.000 0.450 98 E N -1.027 118.975 120.200 -0.329 0.000 2.110 98 E HA -0.229 4.123 4.350 0.003 0.000 0.193 98 E C 2.223 178.821 176.600 -0.002 0.000 0.988 98 E CA 1.363 57.670 56.400 -0.156 0.000 0.804 98 E CB -0.151 29.510 29.700 -0.066 0.000 0.745 98 E HN 0.670 nan 8.360 nan 0.000 0.458 99 Y N 0.585 120.855 120.300 -0.051 0.000 2.114 99 Y HA -0.132 4.421 4.550 0.004 0.000 0.282 99 Y C 1.457 177.341 175.900 -0.027 0.000 1.165 99 Y CA 0.682 58.764 58.100 -0.030 0.000 1.148 99 Y CB -1.335 37.109 38.460 -0.026 0.000 0.972 99 Y HN 0.060 nan 8.280 nan 0.000 0.504 103 A N 0.656 123.478 122.820 0.004 0.000 2.167 103 A HA 0.525 4.847 4.320 0.003 0.000 0.214 103 A C 1.605 179.170 177.584 -0.033 0.000 1.151 103 A CA 1.800 53.833 52.037 -0.007 0.000 0.735 103 A CB -0.436 18.571 19.000 0.011 0.000 0.802 103 A HN 0.699 nan 8.150 nan 0.000 0.467 104 G N -1.661 107.092 108.800 -0.078 0.000 2.176 104 G HA2 -0.196 3.766 3.960 0.003 0.000 0.232 104 G HA3 -0.196 3.766 3.960 0.003 0.000 0.232 104 G C 0.183 174.987 174.900 -0.159 0.000 0.986 104 G CA 0.131 45.137 45.100 -0.157 0.000 0.643 104 G HN 0.413 nan 8.290 nan 0.000 0.522 105 L N 0.108 121.305 121.223 -0.043 0.000 2.473 105 L HA 0.459 4.801 4.340 0.003 0.000 0.268 105 L C 1.058 177.983 176.870 0.092 0.000 1.215 105 L CA -0.900 53.988 54.840 0.080 0.000 0.823 105 L CB 0.223 42.359 42.059 0.127 0.000 1.099 105 L HN 0.116 nan 8.230 nan 0.000 0.483 106 Y N 0.593 121.030 120.300 0.227 0.000 2.336 106 Y HA 0.451 5.003 4.550 0.002 0.000 0.331 106 Y C 0.475 176.462 175.900 0.145 0.000 1.211 106 Y CA -0.004 58.255 58.100 0.265 0.000 1.346 106 Y CB 1.181 39.823 38.460 0.303 0.000 1.271 106 Y HN 0.583 nan 8.280 nan 0.000 0.538 107 A N 3.831 126.819 122.820 0.280 0.000 2.475 107 A HA 0.800 5.122 4.320 0.003 0.000 0.301 107 A C -1.347 176.341 177.584 0.173 0.000 1.059 107 A CA -0.717 51.429 52.037 0.181 0.000 0.710 107 A CB 1.014 20.086 19.000 0.120 0.000 1.288 107 A HN 0.693 nan 8.150 nan 0.000 0.408 108 I N 1.823 122.457 120.570 0.107 0.000 2.406 108 I HA 0.432 4.604 4.170 0.003 0.000 0.290 108 I C -0.820 175.395 176.117 0.164 0.000 0.999 108 I CA -0.905 60.471 61.300 0.125 0.000 1.124 108 I CB 1.961 39.937 38.000 -0.040 0.000 1.289 108 I HN 0.313 nan 8.210 nan 0.000 0.441 109 V N 6.495 126.589 119.914 0.299 0.000 2.435 109 V HA 0.448 4.570 4.120 0.003 0.000 0.290 109 V C -0.187 176.149 176.094 0.403 0.000 1.030 109 V CA -0.498 61.983 62.300 0.302 0.000 0.881 109 V CB 1.689 33.701 31.823 0.315 0.000 0.983 109 V HN 0.904 nan 8.190 nan 0.000 0.445 110 N N 3.786 122.700 118.700 0.356 0.000 3.091 110 N HA 0.538 5.280 4.740 0.003 0.000 0.329 110 N C -1.424 174.398 175.510 0.521 0.000 1.430 110 N CA -0.742 52.562 53.050 0.424 0.000 0.755 110 N CB 2.007 40.676 38.487 0.303 0.000 1.626 110 N HN 0.216 nan 8.380 nan 0.000 0.614 111 V N 1.111 121.311 119.914 0.476 0.000 2.326 111 V HA 0.260 4.382 4.120 0.003 0.000 0.281 111 V C -0.017 176.303 176.094 0.375 0.000 1.015 111 V CA -0.352 62.253 62.300 0.509 0.000 0.823 111 V CB 0.336 32.358 31.823 0.332 0.000 1.009 111 V HN 0.859 nan 8.190 nan 0.000 0.436 112 H N 3.398 122.612 119.070 0.240 0.000 2.587 112 H HA 0.279 4.837 4.556 0.003 0.000 0.312 112 H C 1.420 176.788 175.328 0.068 0.000 1.314 112 H CA 0.876 56.964 56.048 0.066 0.000 1.962 112 H CB 0.428 30.156 29.762 -0.058 0.000 1.536 112 H HN 0.631 nan 8.280 nan 0.000 0.619 113 H N 0.609 119.887 119.070 0.347 0.000 2.553 113 H HA 0.027 4.585 4.556 0.003 0.000 0.269 113 H C 0.438 175.921 175.328 0.259 0.000 1.011 113 H CA 0.730 56.945 56.048 0.277 0.000 1.150 113 H CB -0.359 29.651 29.762 0.415 0.000 1.339 113 H HN 0.551 nan 8.280 nan 0.000 0.604 114 D N 0.041 120.645 120.400 0.340 0.000 2.310 114 D HA -0.077 4.565 4.640 0.003 0.000 0.212 114 D C 1.077 177.253 176.300 -0.206 0.000 0.965 114 D CA 0.906 54.977 54.000 0.120 0.000 0.879 114 D CB 0.324 41.184 40.800 0.100 0.000 0.921 114 D HN 0.349 nan 8.370 nan 0.000 0.510 115 T N -2.914 111.582 114.554 -0.098 0.000 2.950 115 T HA 0.740 5.092 4.350 0.003 0.000 0.288 115 T C 0.342 174.994 174.700 -0.081 0.000 1.035 115 T CA -0.375 61.617 62.100 -0.179 0.000 1.028 115 T CB 2.330 71.079 68.868 -0.198 0.000 1.109 115 T HN 0.168 nan 8.240 nan 0.000 0.514 116 A N 0.945 123.659 122.820 -0.178 0.000 5.678 116 A HA 0.304 4.626 4.320 0.003 0.000 0.225 116 A C 1.275 178.781 177.584 -0.131 0.000 2.421 116 A CA 0.417 52.332 52.037 -0.202 0.000 0.702 116 A CB -1.736 17.241 19.000 -0.038 0.000 0.849 116 A HN 2.261 nan 8.150 nan 0.000 0.324 117 A N -0.185 122.620 122.820 -0.025 0.000 2.308 117 A HA 0.567 4.889 4.320 0.003 0.000 0.217 117 A C 1.488 179.100 177.584 0.046 0.000 1.216 117 A CA 1.571 53.614 52.037 0.010 0.000 0.864 117 A CB -0.922 18.162 19.000 0.140 0.000 0.902 117 A HN 2.484 nan 8.150 nan 0.000 0.499 118 G N 0.515 109.349 108.800 0.057 0.000 2.569 118 G HA2 0.392 4.354 3.960 0.003 0.000 0.249 118 G HA3 0.392 4.354 3.960 0.003 0.000 0.249 118 G C 0.448 175.379 174.900 0.052 0.000 1.216 118 G CA 0.421 45.560 45.100 0.066 0.000 0.845 118 G HN 0.676 nan 8.290 nan 0.000 0.568 119 S N -0.250 115.494 115.700 0.073 0.000 2.572 119 S HA 0.448 4.920 4.470 0.003 0.000 0.279 119 S C 1.467 176.046 174.600 -0.036 0.000 1.341 119 S CA 0.565 58.788 58.200 0.039 0.000 1.043 119 S CB 1.080 64.326 63.200 0.076 0.000 0.887 119 S HN 2.410 nan 8.310 nan 0.000 0.516 120 G N 1.342 110.045 108.800 -0.162 0.000 2.241 120 G HA2 -0.092 3.870 3.960 0.003 0.000 0.244 120 G HA3 -0.092 3.870 3.960 0.003 0.000 0.244 120 G C 0.391 174.992 174.900 -0.497 0.000 0.998 120 G CA 0.027 44.792 45.100 -0.558 0.000 0.621 120 G HN 1.805 nan 8.290 nan 0.000 0.519 121 A N 0.770 123.480 122.820 -0.183 0.000 2.540 121 A HA 0.457 4.779 4.320 0.003 0.000 0.239 121 A C 1.111 178.712 177.584 0.028 0.000 1.061 121 A CA 1.352 53.351 52.037 -0.062 0.000 0.758 121 A CB -0.233 18.733 19.000 -0.057 0.000 0.991 121 A HN 1.475 nan 8.150 nan 0.000 0.502 122 W N 1.527 122.764 121.300 -0.104 0.000 2.592 122 W HA 0.325 4.987 4.660 0.004 0.000 0.306 122 W C -0.658 175.845 176.519 -0.027 0.000 0.991 122 W CA -0.294 57.016 57.345 -0.059 0.000 1.430 122 W CB -0.442 28.998 29.460 -0.033 0.000 1.017 122 W HN 0.336 nan 8.180 nan 0.000 0.557 123 I N 3.654 123.871 120.570 -0.588 0.000 2.297 123 I HA 0.269 4.441 4.170 0.003 0.000 0.291 123 I C -0.202 175.639 176.117 -0.460 0.000 1.033 123 I CA 0.116 61.001 61.300 -0.692 0.000 1.253 123 I CB 0.762 38.099 38.000 -1.105 0.000 1.396 123 I HN -0.269 nan 8.210 nan 0.000 0.476 124 K N 4.801 125.076 120.400 -0.209 0.000 2.464 124 K HA 0.588 4.910 4.320 0.003 0.000 0.253 124 K C -0.571 176.041 176.600 0.020 0.000 0.933 124 K CA -0.904 55.310 56.287 -0.121 0.000 0.801 124 K CB 2.430 34.895 32.500 -0.058 0.000 1.271 124 K HN 0.556 nan 8.250 nan 0.000 0.430 125 A N 2.728 125.523 122.820 -0.042 0.000 3.052 125 A HA 0.038 4.360 4.320 0.003 0.000 0.266 125 A C -0.442 177.153 177.584 0.019 0.000 1.855 125 A CA 0.479 52.536 52.037 0.034 0.000 1.473 125 A CB -0.643 18.428 19.000 0.118 0.000 1.038 125 A HN 0.622 nan 8.150 nan 0.000 0.619 126 D N 0.992 121.417 120.400 0.041 0.000 2.970 126 D HA 0.122 4.764 4.640 0.003 0.000 0.230 126 D C 1.058 177.384 176.300 0.043 0.000 1.276 126 D CA 0.393 54.404 54.000 0.018 0.000 0.910 126 D CB 1.583 42.393 40.800 0.016 0.000 1.590 126 D HN 0.241 nan 8.370 nan 0.000 0.551 127 T N 0.633 115.197 114.554 0.016 0.000 2.915 127 T HA -0.109 4.243 4.350 0.003 0.000 0.269 127 T C 1.067 175.807 174.700 0.067 0.000 1.071 127 T CA 0.978 63.100 62.100 0.037 0.000 1.132 127 T CB 0.136 69.007 68.868 0.005 0.000 0.878 127 T HN 0.273 nan 8.240 nan 0.000 0.479 128 D N 1.278 121.702 120.400 0.040 0.000 2.097 128 D HA -0.021 4.621 4.640 0.003 0.000 0.197 128 D C 2.380 178.705 176.300 0.042 0.000 0.984 128 D CA 0.815 54.835 54.000 0.033 0.000 0.826 128 D CB -0.372 40.440 40.800 0.019 0.000 0.973 128 D HN 0.302 nan 8.370 nan 0.000 0.460 129 V N 0.985 120.937 119.914 0.063 0.000 2.343 129 V HA -0.275 3.847 4.120 0.003 0.000 0.247 129 V C 2.290 178.443 176.094 0.099 0.000 1.051 129 V CA 1.473 63.829 62.300 0.094 0.000 1.036 129 V CB -0.737 31.155 31.823 0.114 0.000 0.654 129 V HN 0.181 nan 8.190 nan 0.000 0.451 130 Y N 1.688 121.953 120.300 -0.058 0.000 2.128 130 Y HA -0.248 4.304 4.550 0.003 0.000 0.284 130 Y C 2.385 178.181 175.900 -0.174 0.000 1.154 130 Y CA 1.672 59.598 58.100 -0.290 0.000 1.149 130 Y CB -0.665 37.499 38.460 -0.494 0.000 0.976 130 Y HN 0.135 nan 8.280 nan 0.000 0.505 131 A N 0.582 123.271 122.820 -0.218 0.000 1.940 131 A HA -0.108 4.214 4.320 0.003 0.000 0.219 131 A C 2.355 179.825 177.584 -0.191 0.000 1.176 131 A CA 1.961 53.856 52.037 -0.236 0.000 0.631 131 A CB -1.454 17.519 19.000 -0.045 0.000 0.814 131 A HN 0.656 nan 8.150 nan 0.000 0.446 132 A N -0.987 121.778 122.820 -0.091 0.000 2.119 132 A HA 0.121 4.443 4.320 0.003 0.000 0.216 132 A C 2.014 179.604 177.584 0.010 0.000 1.152 132 A CA 1.942 53.963 52.037 -0.027 0.000 0.708 132 A CB -0.547 18.462 19.000 0.014 0.000 0.805 132 A HN 0.773 nan 8.150 nan 0.000 0.460 133 T N -3.949 110.616 114.554 0.020 0.000 3.043 133 T HA 0.186 4.538 4.350 0.003 0.000 0.272 133 T C 1.475 176.284 174.700 0.183 0.000 0.990 133 T CA 0.506 62.728 62.100 0.203 0.000 0.897 133 T CB 0.070 69.212 68.868 0.456 0.000 1.111 133 T HN 0.380 nan 8.240 nan 0.000 0.529 134 K N 1.492 121.796 120.400 -0.160 0.000 2.020 134 K HA -0.199 4.123 4.320 0.003 0.000 0.212 134 K C 1.943 178.616 176.600 0.123 0.000 1.050 134 K CA 1.817 57.975 56.287 -0.215 0.000 0.929 134 K CB -0.075 32.068 32.500 -0.595 0.000 0.714 134 K HN 0.168 nan 8.250 nan 0.000 0.443 135 E N 0.685 120.925 120.200 0.068 0.000 2.150 135 E HA -0.163 4.189 4.350 0.003 0.000 0.193 135 E C 1.892 178.584 176.600 0.153 0.000 0.985 135 E CA 0.962 57.424 56.400 0.102 0.000 0.814 135 E CB -0.038 29.689 29.700 0.044 0.000 0.752 135 E HN 0.387 nan 8.360 nan 0.000 0.466 136 K N 0.012 120.523 120.400 0.184 0.000 2.097 136 K HA -0.116 4.206 4.320 0.003 0.000 0.205 136 K C 2.081 178.899 176.600 0.363 0.000 1.050 136 K CA 0.758 57.155 56.287 0.183 0.000 0.938 136 K CB -0.226 32.321 32.500 0.079 0.000 0.718 136 K HN 0.042 nan 8.250 nan 0.000 0.442 137 F N 1.712 121.911 119.950 0.415 0.000 2.134 137 F HA -0.154 4.375 4.527 0.003 0.000 0.299 137 F C 1.789 177.812 175.800 0.372 0.000 1.097 137 F CA 1.553 59.833 58.000 0.467 0.000 1.264 137 F CB 0.128 39.427 39.000 0.499 0.000 1.001 137 F HN -0.077 nan 8.300 nan 0.000 0.479 138 K N 0.202 120.794 120.400 0.322 0.000 2.148 138 K HA -0.198 4.124 4.320 0.003 0.000 0.204 138 K C 2.125 178.779 176.600 0.091 0.000 1.050 138 K CA 1.383 57.783 56.287 0.189 0.000 0.942 138 K CB -0.217 32.412 32.500 0.215 0.000 0.724 138 K HN 0.250 nan 8.250 nan 0.000 0.446 139 K N 1.146 121.591 120.400 0.076 0.000 2.097 139 K HA -0.140 4.182 4.320 0.003 0.000 0.205 139 K C 2.144 178.706 176.600 -0.063 0.000 1.050 139 K CA 0.700 56.996 56.287 0.015 0.000 0.938 139 K CB -0.033 32.477 32.500 0.016 0.000 0.718 139 K HN -0.026 nan 8.250 nan 0.000 0.442 140 L N 0.457 121.617 121.223 -0.105 0.000 1.989 140 L HA -0.146 4.196 4.340 0.003 0.000 0.211 140 L C 1.765 178.336 176.870 -0.498 0.000 1.071 140 L CA 1.912 56.559 54.840 -0.322 0.000 0.749 140 L CB -0.789 41.075 42.059 -0.324 0.000 0.890 140 L HN 0.325 nan 8.230 nan 0.000 0.431 141 W N -0.324 120.771 121.300 -0.342 0.000 2.388 141 W HA -0.167 4.495 4.660 0.003 0.000 0.294 141 W C 2.501 178.894 176.519 -0.210 0.000 1.212 141 W CA 1.610 58.770 57.345 -0.308 0.000 1.271 141 W CB -0.513 28.803 29.460 -0.239 0.000 1.126 141 W HN 0.095 nan 8.180 nan 0.000 0.535 142 T N 0.103 114.695 114.554 0.063 0.000 2.684 142 T HA -0.293 4.059 4.350 0.003 0.000 0.267 142 T C 1.551 176.236 174.700 -0.024 0.000 1.036 142 T CA 1.778 63.899 62.100 0.034 0.000 1.148 142 T CB -0.406 68.475 68.868 0.023 0.000 0.863 142 T HN 0.270 nan 8.240 nan 0.000 0.436 143 Q N 0.116 119.856 119.800 -0.100 0.000 2.046 143 Q HA 0.004 4.346 4.340 0.003 0.000 0.200 143 Q C 2.426 178.325 176.000 -0.169 0.000 0.975 143 Q CA 1.218 56.947 55.803 -0.124 0.000 0.836 143 Q CB -0.351 28.294 28.738 -0.155 0.000 0.896 143 Q HN 0.527 nan 8.270 nan 0.000 0.428 144 I N 0.632 121.001 120.570 -0.335 0.000 2.179 144 I HA -0.286 3.886 4.170 0.003 0.000 0.242 144 I C 2.468 178.461 176.117 -0.207 0.000 1.088 144 I CA 1.014 62.071 61.300 -0.405 0.000 1.357 144 I CB -0.501 36.970 38.000 -0.881 0.000 1.051 144 I HN 0.164 nan 8.210 nan 0.000 0.409 145 A N 1.098 123.868 122.820 -0.083 0.000 1.877 145 A HA -0.221 4.101 4.320 0.003 0.000 0.216 145 A C 2.107 179.775 177.584 0.139 0.000 1.186 145 A CA 1.998 54.099 52.037 0.107 0.000 0.620 145 A CB -0.714 18.418 19.000 0.220 0.000 0.822 145 A HN 0.412 nan 8.150 nan 0.000 0.443 146 N N 0.392 119.128 118.700 0.059 0.000 2.120 146 N HA -0.114 4.628 4.740 0.003 0.000 0.188 146 N C 1.865 177.402 175.510 0.046 0.000 1.024 146 N CA 1.642 54.718 53.050 0.044 0.000 0.852 146 N CB -0.587 37.909 38.487 0.014 0.000 1.003 146 N HN 0.471 nan 8.380 nan 0.000 0.424 147 A N 0.460 123.302 122.820 0.038 0.000 1.969 147 A HA 0.020 4.342 4.320 0.003 0.000 0.218 147 A C 1.903 179.568 177.584 0.134 0.000 1.169 147 A CA 0.869 52.940 52.037 0.057 0.000 0.635 147 A CB -0.294 18.729 19.000 0.040 0.000 0.810 147 A HN 0.253 nan 8.150 nan 0.000 0.445 148 L N -1.175 120.178 121.223 0.217 0.000 2.769 148 L HA 0.237 4.579 4.340 0.003 0.000 0.240 148 L C 2.320 179.432 176.870 0.403 0.000 1.163 148 L CA 0.306 55.410 54.840 0.441 0.000 0.962 148 L CB 0.014 42.389 42.059 0.526 0.000 1.258 148 L HN 0.344 nan 8.230 nan 0.000 0.513 149 A N 0.215 123.156 122.820 0.201 0.000 1.940 149 A HA -0.207 4.115 4.320 0.003 0.000 0.219 149 A C 1.695 179.265 177.584 -0.023 0.000 1.176 149 A CA 1.847 53.946 52.037 0.103 0.000 0.631 149 A CB -0.211 18.811 19.000 0.037 0.000 0.814 149 A HN 0.326 nan 8.150 nan 0.000 0.446 150 D N -1.882 118.440 120.400 -0.130 0.000 2.340 150 D HA 0.124 4.766 4.640 0.003 0.000 0.220 150 D C -0.356 175.801 176.300 -0.239 0.000 1.039 150 D CA 0.145 54.016 54.000 -0.216 0.000 0.866 150 D CB -0.120 40.525 40.800 -0.259 0.000 0.913 150 D HN 0.487 nan 8.370 nan 0.000 0.523 151 Y N 1.874 122.204 120.300 0.050 0.000 2.326 151 Y HA 0.120 4.672 4.550 0.004 0.000 0.333 151 Y C 1.362 177.320 175.900 0.096 0.000 1.240 151 Y CA -1.042 57.105 58.100 0.079 0.000 1.365 151 Y CB 0.449 38.973 38.460 0.107 0.000 1.289 151 Y HN -0.104 nan 8.280 nan 0.000 0.548 152 D N 0.516 121.119 120.400 0.337 0.000 2.440 152 D HA -0.060 4.582 4.640 0.003 0.000 0.269 152 D C 1.097 177.631 176.300 0.390 0.000 1.249 152 D CA -0.342 53.892 54.000 0.390 0.000 1.055 152 D CB 0.213 41.212 40.800 0.330 0.000 1.104 152 D HN 0.594 nan 8.370 nan 0.000 0.561 153 Q N -0.279 119.717 119.800 0.327 0.000 2.439 153 Q HA -0.223 4.119 4.340 0.003 0.000 0.211 153 Q C 1.234 177.256 176.000 0.037 0.000 0.978 153 Q CA 1.454 57.342 55.803 0.143 0.000 0.897 153 Q CB -1.057 27.563 28.738 -0.196 0.000 0.956 153 Q HN 0.647 nan 8.270 nan 0.000 0.483 154 H N 0.041 119.114 119.070 0.006 0.000 2.545 154 H HA 0.131 4.689 4.556 0.003 0.000 0.282 154 H C 0.018 175.409 175.328 0.105 0.000 1.020 154 H CA 0.443 56.376 56.048 -0.191 0.000 1.243 154 H CB 0.183 29.735 29.762 -0.350 0.000 1.377 154 H HN 0.130 nan 8.280 nan 0.000 0.581 155 L N 1.261 122.623 121.223 0.231 0.000 2.264 155 L HA 0.348 4.690 4.340 0.003 0.000 0.289 155 L C -1.162 175.785 176.870 0.129 0.000 1.044 155 L CA -0.456 54.504 54.840 0.199 0.000 0.807 155 L CB 0.546 42.717 42.059 0.187 0.000 1.192 155 L HN -0.035 nan 8.230 nan 0.000 0.425 156 L N 4.976 126.319 121.223 0.201 0.000 2.330 156 L HA 0.596 4.938 4.340 0.003 0.000 0.271 156 L C -0.868 176.202 176.870 0.333 0.000 1.013 156 L CA -0.213 54.715 54.840 0.147 0.000 0.816 156 L CB 1.521 43.745 42.059 0.275 0.000 1.287 156 L HN 0.305 nan 8.230 nan 0.000 0.435 157 F N 0.454 120.557 119.950 0.256 0.000 2.443 157 F HA 0.483 5.012 4.527 0.003 0.000 0.335 157 F C 0.266 176.206 175.800 0.234 0.000 1.104 157 F CA -1.305 56.883 58.000 0.312 0.000 1.013 157 F CB 1.349 40.519 39.000 0.284 0.000 1.136 157 F HN 0.427 nan 8.300 nan 0.000 0.470 158 E N 1.195 121.604 120.200 0.348 0.000 2.155 158 E HA 0.424 4.776 4.350 0.003 0.000 0.264 158 E C 0.873 177.287 176.600 -0.310 0.000 0.886 158 E CA -0.364 56.031 56.400 -0.009 0.000 0.752 158 E CB 1.483 31.221 29.700 0.063 0.000 1.133 158 E HN 0.798 nan 8.360 nan 0.000 0.414 159 G N 4.230 112.276 108.800 -1.257 0.000 2.446 159 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 159 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 159 G C -0.105 174.793 174.900 -0.004 0.000 1.168 159 G CA 1.675 45.902 45.100 -1.456 0.000 0.771 159 G HN 0.661 nan 8.290 nan 0.000 0.551 160 Y N -3.622 116.655 120.300 -0.039 0.000 2.604 160 Y HA 0.578 5.130 4.550 0.004 0.000 0.331 160 Y C 0.105 175.983 175.900 -0.036 0.000 1.158 160 Y CA -1.037 57.072 58.100 0.015 0.000 1.056 160 Y CB 0.361 38.752 38.460 -0.114 0.000 1.330 160 Y HN -0.064 nan 8.280 nan 0.000 0.457 161 N N 0.688 119.438 118.700 0.084 0.000 2.288 161 N HA 0.148 4.890 4.740 0.003 0.000 0.199 161 N C -0.392 175.097 175.510 -0.035 0.000 1.043 161 N CA 1.525 54.567 53.050 -0.012 0.000 0.947 161 N CB 0.341 38.700 38.487 -0.212 0.000 1.140 161 N HN 0.835 nan 8.380 nan 0.000 0.490 165 D N 0.280 120.660 120.400 -0.034 0.000 2.380 165 D HA 0.146 4.788 4.640 0.003 0.000 0.254 165 D C 1.233 177.480 176.300 -0.087 0.000 1.288 165 D CA 0.287 54.272 54.000 -0.026 0.000 1.008 165 D CB 0.551 41.343 40.800 -0.012 0.000 1.099 165 D HN 0.635 nan 8.370 nan 0.000 0.537 166 G N -1.168 107.596 108.800 -0.061 0.000 2.470 166 G HA2 -0.252 3.710 3.960 0.003 0.000 0.220 166 G HA3 -0.252 3.710 3.960 0.003 0.000 0.220 166 G C 0.966 175.828 174.900 -0.063 0.000 1.121 166 G CA 0.220 45.286 45.100 -0.056 0.000 0.766 166 G HN 0.661 nan 8.290 nan 0.000 0.553 167 N N 0.741 119.399 118.700 -0.069 0.000 2.268 167 N HA 0.048 4.790 4.740 0.003 0.000 0.204 167 N C -0.049 175.402 175.510 -0.098 0.000 1.124 167 N CA -0.286 52.726 53.050 -0.064 0.000 0.838 167 N CB 0.219 38.678 38.487 -0.046 0.000 0.994 167 N HN -0.023 nan 8.380 nan 0.000 0.489 168 N N 0.649 119.248 118.700 -0.169 0.000 2.727 168 N HA -0.151 4.591 4.740 0.003 0.000 0.249 168 N C -1.071 174.195 175.510 -0.406 0.000 1.048 168 N CA 0.716 53.570 53.050 -0.326 0.000 0.714 168 N CB -1.556 36.793 38.487 -0.230 0.000 0.959 168 N HN 0.136 nan 8.380 nan 0.000 0.544 169 S N -0.505 115.055 115.700 -0.233 0.000 2.488 169 S HA 0.093 4.565 4.470 0.003 0.000 0.278 169 S C 1.174 175.700 174.600 -0.125 0.000 1.259 169 S CA -0.468 57.668 58.200 -0.106 0.000 1.061 169 S CB 0.380 63.570 63.200 -0.017 0.000 0.910 169 S HN 0.397 nan 8.310 nan 0.000 0.491 170 W N 1.533 122.844 121.300 0.019 0.000 2.658 170 W HA -0.003 4.659 4.660 0.004 0.000 0.263 170 W C 1.770 178.319 176.519 0.049 0.000 1.274 170 W CA 0.328 57.663 57.345 -0.016 0.000 1.343 170 W CB 0.083 29.462 29.460 -0.136 0.000 1.106 170 W HN 0.734 nan 8.180 nan 0.000 0.615 171 D N 0.024 120.568 120.400 0.240 0.000 2.269 171 D HA -0.038 4.604 4.640 0.003 0.000 0.220 171 D C 0.598 176.992 176.300 0.156 0.000 0.962 171 D CA 0.988 55.088 54.000 0.166 0.000 0.884 171 D CB -0.511 40.336 40.800 0.079 0.000 1.023 171 D HN 0.350 nan 8.370 nan 0.000 0.484 172 E N -0.536 119.685 120.200 0.035 0.000 2.401 172 E HA 0.351 4.703 4.350 0.003 0.000 0.280 172 E C -3.156 173.128 176.600 -0.528 0.000 1.039 172 E CA -1.852 54.355 56.400 -0.321 0.000 0.814 172 E CB 1.943 31.553 29.700 -0.150 0.000 1.275 172 E HN -0.175 nan 8.360 nan 0.000 0.448 173 P HA 0.015 nan 4.420 nan 0.000 0.271 173 P C -0.010 177.072 177.300 -0.363 0.000 1.218 173 P CA 0.101 62.808 63.100 -0.655 0.000 0.780 173 P CB 1.037 32.210 31.700 -0.879 0.000 0.901 174 Q N 0.957 120.632 119.800 -0.208 0.000 2.119 174 Q HA -0.085 4.257 4.340 0.003 0.000 0.201 174 Q C 0.292 176.211 176.000 -0.136 0.000 0.972 174 Q CA 1.405 57.127 55.803 -0.136 0.000 0.847 174 Q CB -0.078 28.608 28.738 -0.087 0.000 0.903 174 Q HN 0.502 nan 8.270 nan 0.000 0.433 175 K N -0.369 119.935 120.400 -0.160 0.000 2.206 175 K HA 0.407 4.729 4.320 0.003 0.000 0.264 175 K C 0.219 176.703 176.600 -0.194 0.000 0.967 175 K CA -0.180 56.027 56.287 -0.133 0.000 0.844 175 K CB 1.589 34.029 32.500 -0.099 0.000 1.099 175 K HN -0.035 nan 8.250 nan 0.000 0.441 176 A N 1.712 124.463 122.820 -0.115 0.000 2.070 176 A HA -0.163 4.159 4.320 0.003 0.000 0.220 176 A C 1.987 179.545 177.584 -0.043 0.000 1.159 176 A CA 1.929 53.934 52.037 -0.053 0.000 0.656 176 A CB -0.586 18.454 19.000 0.068 0.000 0.800 176 A HN 0.802 nan 8.150 nan 0.000 0.453 177 S N -0.425 115.235 115.700 -0.066 0.000 2.442 177 S HA -0.011 4.461 4.470 0.003 0.000 0.236 177 S C 1.927 176.476 174.600 -0.086 0.000 1.007 177 S CA 1.146 59.316 58.200 -0.050 0.000 0.965 177 S CB -1.033 62.139 63.200 -0.045 0.000 0.773 177 S HN 0.669 nan 8.310 nan 0.000 0.504 178 G N 0.404 109.096 108.800 -0.180 0.000 2.450 178 G HA2 -0.185 3.777 3.960 0.003 0.000 0.220 178 G HA3 -0.185 3.777 3.960 0.003 0.000 0.220 178 G C 1.083 175.898 174.900 -0.141 0.000 1.130 178 G CA 0.908 45.894 45.100 -0.192 0.000 0.760 178 G HN 0.612 nan 8.290 nan 0.000 0.557 179 Y N 0.949 121.215 120.300 -0.056 0.000 2.293 179 Y HA 0.010 4.562 4.550 0.003 0.000 0.291 179 Y C 2.749 178.608 175.900 -0.068 0.000 1.137 179 Y CA 1.115 59.195 58.100 -0.032 0.000 1.202 179 Y CB -0.334 38.100 38.460 -0.044 0.000 0.990 179 Y HN 0.337 nan 8.280 nan 0.000 0.537 180 E N -0.061 120.166 120.200 0.045 0.000 2.051 180 E HA -0.216 4.136 4.350 0.003 0.000 0.192 180 E C 2.455 178.925 176.600 -0.218 0.000 0.991 180 E CA 1.149 57.503 56.400 -0.077 0.000 0.799 180 E CB -0.327 29.323 29.700 -0.084 0.000 0.748 180 E HN 0.438 nan 8.360 nan 0.000 0.449 181 A N 1.322 124.014 122.820 -0.214 0.000 1.883 181 A HA -0.189 4.133 4.320 0.003 0.000 0.217 181 A C 2.224 179.647 177.584 -0.269 0.000 1.186 181 A CA 1.253 53.069 52.037 -0.367 0.000 0.624 181 A CB -0.756 18.172 19.000 -0.121 0.000 0.822 181 A HN 0.277 nan 8.150 nan 0.000 0.444 182 L N -0.187 121.009 121.223 -0.044 0.000 2.017 182 L HA -0.227 4.115 4.340 0.003 0.000 0.208 182 L C 2.106 178.963 176.870 -0.020 0.000 1.073 182 L CA 2.016 56.859 54.840 0.004 0.000 0.745 182 L CB -0.429 41.704 42.059 0.123 0.000 0.894 182 L HN 0.346 nan 8.230 nan 0.000 0.432 183 N N 0.280 118.959 118.700 -0.035 0.000 2.166 183 N HA -0.167 4.575 4.740 0.003 0.000 0.186 183 N C 1.552 176.999 175.510 -0.105 0.000 1.019 183 N CA 1.290 54.298 53.050 -0.071 0.000 0.856 183 N CB -0.617 37.806 38.487 -0.106 0.000 0.993 183 N HN 0.428 nan 8.380 nan 0.000 0.426 184 N N 0.300 118.838 118.700 -0.271 0.000 2.142 184 N HA -0.097 4.645 4.740 0.003 0.000 0.186 184 N C 1.613 177.034 175.510 -0.148 0.000 1.023 184 N CA 0.720 53.548 53.050 -0.371 0.000 0.852 184 N CB -0.586 37.324 38.487 -0.962 0.000 0.998 184 N HN 0.305 nan 8.380 nan 0.000 0.424 185 Y N 1.553 121.729 120.300 -0.207 0.000 2.165 185 Y HA -0.123 4.430 4.550 0.004 0.000 0.286 185 Y C 2.432 178.440 175.900 0.181 0.000 1.155 185 Y CA 1.148 59.197 58.100 -0.084 0.000 1.164 185 Y CB -0.715 37.430 38.460 -0.524 0.000 0.978 185 Y HN 0.056 nan 8.280 nan 0.000 0.513 186 A N -0.553 122.472 122.820 0.342 0.000 1.902 186 A HA -0.275 4.047 4.320 0.003 0.000 0.217 186 A C 2.143 179.971 177.584 0.407 0.000 1.181 186 A CA 1.900 54.247 52.037 0.517 0.000 0.623 186 A CB -0.710 18.540 19.000 0.417 0.000 0.818 186 A HN 0.436 nan 8.150 nan 0.000 0.443 187 Q N 0.169 120.112 119.800 0.238 0.000 2.079 187 Q HA -0.156 4.186 4.340 0.003 0.000 0.200 187 Q C 1.318 177.445 176.000 0.211 0.000 0.974 187 Q CA 2.018 57.919 55.803 0.164 0.000 0.840 187 Q CB -0.280 28.507 28.738 0.082 0.000 0.898 187 Q HN 0.604 nan 8.270 nan 0.000 0.430 188 D N -0.485 120.106 120.400 0.319 0.000 2.117 188 D HA -0.147 4.495 4.640 0.003 0.000 0.197 188 D C 1.521 178.066 176.300 0.408 0.000 0.987 188 D CA 0.964 55.193 54.000 0.382 0.000 0.829 188 D CB -0.427 40.697 40.800 0.539 0.000 0.961 188 D HN 0.314 nan 8.370 nan 0.000 0.460 189 F N 1.932 122.126 119.950 0.407 0.000 2.046 189 F HA -0.247 4.282 4.527 0.003 0.000 0.297 189 F C 2.157 177.926 175.800 -0.051 0.000 1.123 189 F CA 1.181 59.240 58.000 0.099 0.000 1.199 189 F CB -0.717 38.365 39.000 0.137 0.000 0.972 189 F HN -0.194 nan 8.300 nan 0.000 0.474 190 V N 1.134 120.832 119.914 -0.358 0.000 2.287 190 V HA -0.335 3.787 4.120 0.003 0.000 0.248 190 V C 2.270 178.226 176.094 -0.231 0.000 1.053 190 V CA 2.338 64.374 62.300 -0.440 0.000 1.027 190 V CB -0.868 30.866 31.823 -0.149 0.000 0.646 190 V HN 0.326 nan 8.190 nan 0.000 0.447 191 D N 0.386 120.747 120.400 -0.066 0.000 2.104 191 D HA -0.156 4.486 4.640 0.003 0.000 0.194 191 D C 2.221 178.508 176.300 -0.022 0.000 0.994 191 D CA 1.784 55.774 54.000 -0.016 0.000 0.830 191 D CB -0.458 40.370 40.800 0.047 0.000 0.959 191 D HN 0.455 nan 8.370 nan 0.000 0.452 192 A N 0.605 123.422 122.820 -0.005 0.000 1.877 192 A HA -0.137 4.185 4.320 0.003 0.000 0.216 192 A C 2.564 180.145 177.584 -0.005 0.000 1.186 192 A CA 1.422 53.476 52.037 0.028 0.000 0.620 192 A CB -0.770 18.291 19.000 0.102 0.000 0.822 192 A HN 0.148 nan 8.150 nan 0.000 0.443 193 V N 0.302 120.151 119.914 -0.109 0.000 2.261 193 V HA -0.241 3.881 4.120 0.003 0.000 0.246 193 V C 2.705 178.774 176.094 -0.041 0.000 1.047 193 V CA 2.036 64.297 62.300 -0.065 0.000 1.015 193 V CB -0.848 30.841 31.823 -0.222 0.000 0.642 193 V HN 0.450 nan 8.190 nan 0.000 0.446 194 R N 0.516 120.961 120.500 -0.092 0.000 2.105 194 R HA -0.089 4.253 4.340 0.003 0.000 0.239 194 R C 2.333 178.617 176.300 -0.026 0.000 1.135 194 R CA 1.536 57.600 56.100 -0.059 0.000 0.967 194 R CB -1.310 28.954 30.300 -0.060 0.000 0.861 194 R HN 0.551 nan 8.270 nan 0.000 0.442 195 A N 0.840 123.652 122.820 -0.014 0.000 2.070 195 A HA -0.137 4.185 4.320 0.003 0.000 0.220 195 A C 2.066 179.654 177.584 0.006 0.000 1.159 195 A CA 1.924 53.962 52.037 0.002 0.000 0.656 195 A CB -0.674 18.333 19.000 0.013 0.000 0.800 195 A HN 0.513 nan 8.150 nan 0.000 0.453 196 T N -3.688 110.873 114.554 0.011 0.000 3.113 196 T HA 0.401 4.753 4.350 0.003 0.000 0.256 196 T C 1.345 176.045 174.700 -0.000 0.000 1.131 196 T CA 1.080 63.190 62.100 0.016 0.000 1.074 196 T CB -0.643 68.250 68.868 0.042 0.000 0.944 196 T HN 1.781 nan 8.240 nan 0.000 0.516 197 G N 0.996 109.788 108.800 -0.014 0.000 2.601 197 G HA2 0.213 4.175 3.960 0.003 0.000 0.261 197 G HA3 0.213 4.175 3.960 0.003 0.000 0.261 197 G C 0.691 175.558 174.900 -0.054 0.000 1.289 197 G CA 0.045 45.127 45.100 -0.029 0.000 0.920 197 G HN 1.773 nan 8.290 nan 0.000 0.571 198 G N -0.921 107.841 108.800 -0.063 0.000 2.566 198 G HA2 -0.320 3.642 3.960 0.003 0.000 0.280 198 G HA3 -0.320 3.642 3.960 0.003 0.000 0.280 198 G C 1.028 175.812 174.900 -0.192 0.000 1.225 198 G CA 1.165 46.203 45.100 -0.103 0.000 0.966 198 G HN 1.713 nan 8.290 nan 0.000 0.560 199 N N 1.004 119.507 118.700 -0.330 0.000 2.289 199 N HA -0.116 4.626 4.740 0.003 0.000 0.184 199 N C 1.679 176.912 175.510 -0.462 0.000 1.016 199 N CA 0.968 53.598 53.050 -0.700 0.000 0.872 199 N CB -0.166 37.762 38.487 -0.931 0.000 0.973 199 N HN 0.430 nan 8.380 nan 0.000 0.433 200 N N 1.026 119.584 118.700 -0.237 0.000 2.520 200 N HA -0.029 4.713 4.740 0.003 0.000 0.185 200 N C 1.408 176.842 175.510 -0.126 0.000 1.068 200 N CA 0.306 53.271 53.050 -0.140 0.000 0.911 200 N CB -0.149 38.342 38.487 0.006 0.000 0.961 200 N HN 0.256 nan 8.380 nan 0.000 0.446 201 A N 0.160 122.907 122.820 -0.122 0.000 2.015 201 A HA -0.071 4.251 4.320 0.003 0.000 0.219 201 A C 1.930 179.459 177.584 -0.091 0.000 1.163 201 A CA 1.898 53.889 52.037 -0.077 0.000 0.646 201 A CB -0.289 18.684 19.000 -0.045 0.000 0.806 201 A HN 0.415 nan 8.150 nan 0.000 0.448 202 T N -4.337 110.125 114.554 -0.153 0.000 3.144 202 T HA 0.291 4.644 4.350 0.003 0.000 0.290 202 T C 0.480 174.863 174.700 -0.528 0.000 0.966 202 T CA -0.348 61.553 62.100 -0.331 0.000 0.907 202 T CB -0.264 68.501 68.868 -0.170 0.000 1.152 202 T HN 0.363 nan 8.240 nan 0.000 0.532 203 R N 2.007 122.351 120.500 -0.261 0.000 2.698 203 R HA 0.124 4.466 4.340 0.003 0.000 0.266 203 R C -0.556 175.629 176.300 -0.191 0.000 1.026 203 R CA -0.133 55.849 56.100 -0.198 0.000 1.102 203 R CB 0.250 30.355 30.300 -0.324 0.000 0.978 203 R HN 0.227 nan 8.270 nan 0.000 0.436 204 N N 4.148 122.816 118.700 -0.052 0.000 2.470 204 N HA 0.152 4.894 4.740 0.003 0.000 0.268 204 N C -0.689 174.860 175.510 0.066 0.000 1.136 204 N CA 0.168 53.263 53.050 0.075 0.000 0.961 204 N CB 0.803 39.388 38.487 0.164 0.000 1.067 204 N HN 0.378 nan 8.380 nan 0.000 0.468 205 L N 2.454 123.740 121.223 0.106 0.000 2.341 205 L HA 0.626 4.968 4.340 0.003 0.000 0.267 205 L C -0.078 176.930 176.870 0.229 0.000 1.009 205 L CA -0.877 54.072 54.840 0.182 0.000 0.819 205 L CB 1.861 43.972 42.059 0.087 0.000 1.323 205 L HN 0.254 nan 8.230 nan 0.000 0.425 206 I N 2.620 123.350 120.570 0.267 0.000 2.436 206 I HA 0.445 4.617 4.170 0.003 0.000 0.289 206 I C -0.452 175.692 176.117 0.043 0.000 1.010 206 I CA -0.974 60.409 61.300 0.140 0.000 1.098 206 I CB 2.101 40.159 38.000 0.096 0.000 1.266 206 I HN 0.271 nan 8.210 nan 0.000 0.434 207 V N 2.333 122.274 119.914 0.044 0.000 2.555 207 V HA 0.639 4.761 4.120 0.003 0.000 0.302 207 V C -0.572 175.452 176.094 -0.118 0.000 1.038 207 V CA -0.618 61.665 62.300 -0.029 0.000 0.887 207 V CB 1.610 33.623 31.823 0.317 0.000 0.991 207 V HN 0.623 nan 8.190 nan 0.000 0.434 208 N N 2.024 120.545 118.700 -0.298 0.000 2.466 208 N HA 0.630 5.372 4.740 0.003 0.000 0.294 208 N C 0.280 175.818 175.510 0.047 0.000 1.129 208 N CA -0.272 52.659 53.050 -0.199 0.000 0.931 208 N CB 1.714 40.038 38.487 -0.271 0.000 1.193 208 N HN 1.037 nan 8.380 nan 0.000 0.500 209 T N -1.995 112.477 114.554 -0.136 0.000 2.788 209 T HA 0.131 4.483 4.350 0.003 0.000 0.287 209 T C 0.187 175.000 174.700 0.189 0.000 1.007 209 T CA -0.412 61.690 62.100 0.003 0.000 1.005 209 T CB 0.111 68.927 68.868 -0.086 0.000 1.012 209 T HN 0.365 nan 8.240 nan 0.000 0.530 210 Y N 1.516 121.928 120.300 0.186 0.000 2.805 210 Y HA 0.229 4.781 4.550 0.003 0.000 0.331 210 Y C 1.375 177.303 175.900 0.047 0.000 1.241 210 Y CA 0.712 58.885 58.100 0.122 0.000 1.546 210 Y CB -0.680 37.893 38.460 0.188 0.000 1.248 210 Y HN 1.191 nan 8.280 nan 0.000 0.559 211 A N 3.970 126.478 122.820 -0.519 0.000 3.100 211 A HA -0.153 4.169 4.320 0.003 0.000 0.268 211 A C 1.400 178.949 177.584 -0.058 0.000 1.227 211 A CA 1.353 53.210 52.037 -0.301 0.000 0.967 211 A CB -2.479 16.437 19.000 -0.140 0.000 1.066 211 A HN 2.572 nan 8.150 nan 0.000 0.787 212 A N -3.701 119.047 122.820 -0.119 0.000 2.799 212 A HA 0.217 4.539 4.320 0.003 0.000 0.287 212 A C 1.399 178.947 177.584 -0.060 0.000 1.484 212 A CA 2.016 53.919 52.037 -0.223 0.000 0.813 212 A CB -2.346 16.220 19.000 -0.723 0.000 1.009 212 A HN 2.664 nan 8.150 nan 0.000 0.545 213 A N -0.238 122.613 122.820 0.053 0.000 2.240 213 A HA 0.766 5.088 4.320 0.003 0.000 0.292 213 A C 1.064 178.683 177.584 0.059 0.000 1.121 213 A CA 0.235 52.333 52.037 0.101 0.000 0.851 213 A CB 0.385 19.493 19.000 0.181 0.000 1.167 213 A HN 1.150 nan 8.150 nan 0.000 0.503 214 K N 0.369 120.796 120.400 0.046 0.000 2.788 214 K HA 0.203 4.525 4.320 0.003 0.000 0.190 214 K C 0.365 176.961 176.600 -0.007 0.000 1.143 214 K CA 0.274 56.560 56.287 -0.002 0.000 1.099 214 K CB -0.273 32.193 32.500 -0.056 0.000 0.767 214 K HN 0.756 nan 8.250 nan 0.000 0.466 215 G N 1.385 110.202 108.800 0.028 0.000 2.667 215 G HA2 -0.032 3.930 3.960 0.003 0.000 0.250 215 G HA3 -0.032 3.930 3.960 0.003 0.000 0.250 215 G C 0.611 175.507 174.900 -0.007 0.000 1.212 215 G CA -0.210 44.900 45.100 0.016 0.000 0.874 215 G HN 0.370 nan 8.290 nan 0.000 0.561 216 E N 0.166 120.355 120.200 -0.019 0.000 2.070 216 E HA -0.206 4.146 4.350 0.003 0.000 0.197 216 E C 2.091 178.663 176.600 -0.047 0.000 1.004 216 E CA 1.724 58.100 56.400 -0.040 0.000 0.805 216 E CB -0.148 29.531 29.700 -0.035 0.000 0.744 216 E HN 0.700 nan 8.360 nan 0.000 0.451 217 N N -0.485 118.202 118.700 -0.022 0.000 2.142 217 N HA -0.143 4.599 4.740 0.003 0.000 0.186 217 N C 1.934 177.395 175.510 -0.082 0.000 1.023 217 N CA 1.103 54.132 53.050 -0.034 0.000 0.852 217 N CB 0.102 38.609 38.487 0.033 0.000 0.998 217 N HN -0.002 nan 8.380 nan 0.000 0.424 218 V N 1.816 121.744 119.914 0.023 0.000 2.295 218 V HA -0.209 3.913 4.120 0.003 0.000 0.246 218 V C 2.181 178.279 176.094 0.006 0.000 1.049 218 V CA 1.474 63.823 62.300 0.082 0.000 1.024 218 V CB -0.500 31.441 31.823 0.196 0.000 0.648 218 V HN 0.312 nan 8.190 nan 0.000 0.447 219 L N -0.275 120.938 121.223 -0.017 0.000 2.056 219 L HA -0.180 4.162 4.340 0.003 0.000 0.207 219 L C 2.208 179.042 176.870 -0.060 0.000 1.078 219 L CA 1.935 56.754 54.840 -0.035 0.000 0.749 219 L CB -0.823 41.156 42.059 -0.134 0.000 0.901 219 L HN 0.428 nan 8.230 nan 0.000 0.433 220 N N -0.095 118.534 118.700 -0.118 0.000 2.289 220 N HA -0.133 4.609 4.740 0.003 0.000 0.184 220 N C 1.122 176.526 175.510 -0.176 0.000 1.016 220 N CA 0.699 53.669 53.050 -0.134 0.000 0.872 220 N CB 0.079 38.489 38.487 -0.129 0.000 0.973 220 N HN 0.348 nan 8.380 nan 0.000 0.433 221 N N -0.270 118.237 118.700 -0.322 0.000 2.235 221 N HA 0.023 4.765 4.740 0.003 0.000 0.209 221 N C -0.389 174.962 175.510 -0.266 0.000 1.122 221 N CA -0.112 52.640 53.050 -0.497 0.000 0.845 221 N CB 0.389 38.079 38.487 -1.328 0.000 1.004 221 N HN 0.107 nan 8.380 nan 0.000 0.499 225 P HA 0.293 nan 4.420 nan 0.000 0.267 225 P C -0.848 176.464 177.300 0.019 0.000 1.200 225 P CA -0.138 62.969 63.100 0.011 0.000 0.772 225 P CB 0.355 32.100 31.700 0.074 0.000 0.855 226 T N -0.963 113.598 114.554 0.012 0.000 2.851 226 T HA 0.300 4.652 4.350 0.003 0.000 0.298 226 T C -0.294 174.418 174.700 0.020 0.000 0.977 226 T CA -0.624 61.486 62.100 0.016 0.000 1.126 226 T CB 0.536 69.410 68.868 0.009 0.000 0.916 226 T HN 0.245 nan 8.240 nan 0.000 0.529 227 D N 1.387 121.802 120.400 0.025 0.000 2.498 227 D HA 0.567 5.209 4.640 0.003 0.000 0.247 227 D C 0.779 177.096 176.300 0.029 0.000 1.070 227 D CA -0.727 53.288 54.000 0.026 0.000 0.842 227 D CB 1.792 42.617 40.800 0.041 0.000 1.361 227 D HN 0.584 nan 8.370 nan 0.000 0.484 228 A N 2.497 125.332 122.820 0.025 0.000 2.121 228 A HA 0.126 4.448 4.320 0.003 0.000 0.218 228 A C 0.860 178.468 177.584 0.040 0.000 1.154 228 A CA 1.162 53.214 52.037 0.027 0.000 0.679 228 A CB -0.326 18.686 19.000 0.020 0.000 0.795 228 A HN 0.464 nan 8.150 nan 0.000 0.458 229 V N -2.802 117.150 119.914 0.062 0.000 2.881 229 V HA 0.566 4.688 4.120 0.003 0.000 0.316 229 V C -0.832 175.310 176.094 0.080 0.000 1.070 229 V CA -1.623 60.735 62.300 0.097 0.000 0.976 229 V CB 1.455 33.387 31.823 0.182 0.000 1.038 229 V HN 0.217 nan 8.190 nan 0.000 0.446 230 N N 2.350 121.068 118.700 0.029 0.000 2.492 230 N HA 0.392 5.134 4.740 0.003 0.000 0.289 230 N C 0.017 175.414 175.510 -0.187 0.000 1.133 230 N CA -0.245 52.779 53.050 -0.042 0.000 0.961 230 N CB 0.675 39.135 38.487 -0.045 0.000 1.186 230 N HN 0.864 nan 8.380 nan 0.000 0.493 231 N N 0.238 118.848 118.700 -0.150 0.000 2.747 231 N HA -0.192 4.550 4.740 0.003 0.000 0.249 231 N C -0.661 174.659 175.510 -0.315 0.000 1.107 231 N CA 0.757 53.673 53.050 -0.223 0.000 0.707 231 N CB -1.636 36.689 38.487 -0.270 0.000 1.054 231 N HN 0.692 nan 8.380 nan 0.000 0.555 232 H N -0.960 118.120 119.070 0.018 0.000 2.649 232 H HA 0.412 4.970 4.556 0.003 0.000 0.258 232 H C -0.002 175.344 175.328 0.031 0.000 1.165 232 H CA -0.210 55.850 56.048 0.020 0.000 1.006 232 H CB 0.722 30.495 29.762 0.019 0.000 1.743 232 H HN 0.068 nan 8.280 nan 0.000 0.609 233 L N 1.436 122.734 121.223 0.126 0.000 2.362 233 L HA 0.563 4.905 4.340 0.003 0.000 0.271 233 L C -0.727 176.197 176.870 0.089 0.000 1.002 233 L CA -0.865 54.045 54.840 0.117 0.000 0.818 233 L CB 2.603 44.734 42.059 0.120 0.000 1.298 233 L HN 0.106 nan 8.230 nan 0.000 0.420 234 I N 2.189 122.814 120.570 0.091 0.000 2.545 234 I HA 0.426 4.598 4.170 0.003 0.000 0.292 234 I C -0.653 175.469 176.117 0.008 0.000 1.040 234 I CA -0.876 60.453 61.300 0.048 0.000 1.068 234 I CB 2.663 40.711 38.000 0.081 0.000 1.251 234 I HN 0.223 nan 8.210 nan 0.000 0.424 235 V N 5.910 125.754 119.914 -0.117 0.000 2.532 235 V HA 0.442 4.564 4.120 0.003 0.000 0.295 235 V C -0.589 175.397 176.094 -0.180 0.000 1.041 235 V CA -0.098 62.038 62.300 -0.273 0.000 0.926 235 V CB 1.812 33.161 31.823 -0.790 0.000 0.992 235 V HN 0.886 nan 8.190 nan 0.000 0.457 236 Q N 4.564 124.257 119.800 -0.179 0.000 2.353 236 Q HA 0.739 5.081 4.340 0.003 0.000 0.268 236 Q C -1.361 174.555 176.000 -0.140 0.000 1.045 236 Q CA -0.632 55.127 55.803 -0.073 0.000 0.811 236 Q CB 2.181 30.906 28.738 -0.021 0.000 1.305 236 Q HN 0.873 nan 8.270 nan 0.000 0.447 237 V N -0.149 119.738 119.914 -0.043 0.000 3.141 237 V HA 0.672 4.794 4.120 0.003 0.000 0.312 237 V C -1.272 174.891 176.094 0.114 0.000 1.157 237 V CA -0.759 61.493 62.300 -0.080 0.000 1.041 237 V CB 2.006 33.790 31.823 -0.066 0.000 1.071 237 V HN 0.974 nan 8.190 nan 0.000 0.441 238 H N 0.283 119.390 119.070 0.062 0.000 2.621 238 H HA 0.789 5.348 4.556 0.004 0.000 0.360 238 H C -0.773 174.597 175.328 0.070 0.000 1.163 238 H CA -0.529 55.570 56.048 0.085 0.000 1.194 238 H CB 2.023 31.881 29.762 0.160 0.000 1.649 238 H HN 0.860 nan 8.280 nan 0.000 0.532 239 S N 1.999 117.765 115.700 0.110 0.000 2.736 239 S HA 0.262 4.734 4.470 0.003 0.000 0.285 239 S C -1.514 173.058 174.600 -0.046 0.000 1.163 239 S CA -0.568 57.683 58.200 0.085 0.000 1.025 239 S CB 0.277 63.501 63.200 0.039 0.000 1.030 239 S HN 0.600 nan 8.310 nan 0.000 0.486 240 Y N 2.260 122.752 120.300 0.321 0.000 2.699 240 Y HA 0.365 4.917 4.550 0.004 0.000 0.282 240 Y C 0.253 176.457 175.900 0.506 0.000 1.058 240 Y CA -0.861 57.491 58.100 0.421 0.000 1.194 240 Y CB 0.460 39.167 38.460 0.410 0.000 1.193 240 Y HN 0.526 nan 8.280 nan 0.000 0.562 241 D N 1.650 122.331 120.400 0.468 0.000 2.253 241 D HA 0.251 4.893 4.640 0.003 0.000 0.249 241 D C -2.573 173.891 176.300 0.274 0.000 1.049 241 D CA -1.454 52.776 54.000 0.384 0.000 0.929 241 D CB 1.633 42.578 40.800 0.242 0.000 1.176 241 D HN -0.006 nan 8.370 nan 0.000 0.437 242 P HA -0.028 nan 4.420 nan 0.000 0.271 242 P C 0.055 177.639 177.300 0.474 0.000 1.216 242 P CA -0.562 62.701 63.100 0.271 0.000 0.776 242 P CB 0.532 32.316 31.700 0.141 0.000 0.881 243 W N 5.533 126.981 121.300 0.247 0.000 2.385 243 W HA -0.107 4.556 4.660 0.004 0.000 0.336 243 W C 0.724 177.374 176.519 0.219 0.000 1.351 243 W CA 0.832 58.313 57.345 0.227 0.000 1.295 243 W CB -0.225 29.309 29.460 0.123 0.000 1.239 243 W HN 0.700 nan 8.180 nan 0.000 0.565 244 N N 4.117 122.423 118.700 -0.656 0.000 2.850 244 N HA -0.338 4.404 4.740 0.003 0.000 0.249 244 N C 0.899 176.282 175.510 -0.212 0.000 1.060 244 N CA 0.925 53.588 53.050 -0.645 0.000 0.825 244 N CB -1.596 36.518 38.487 -0.622 0.000 1.132 244 N HN 0.533 nan 8.380 nan 0.000 0.564 245 F N -0.534 119.406 119.950 -0.016 0.000 2.202 245 F HA -0.035 4.493 4.527 0.002 0.000 0.301 245 F C 1.858 177.727 175.800 0.116 0.000 1.082 245 F CA 0.940 58.989 58.000 0.082 0.000 1.313 245 F CB -0.873 38.238 39.000 0.185 0.000 1.024 245 F HN 0.104 nan 8.300 nan 0.000 0.495 246 F N 2.175 121.529 119.950 -0.993 0.000 2.269 246 F HA -0.115 4.413 4.527 0.002 0.000 0.301 246 F C 1.554 177.185 175.800 -0.283 0.000 1.082 246 F CA 1.877 59.478 58.000 -0.666 0.000 1.360 246 F CB -0.854 37.733 39.000 -0.687 0.000 1.041 246 F HN 0.084 nan 8.300 nan 0.000 0.512 247 N N -1.832 116.711 118.700 -0.261 0.000 2.325 247 N HA -0.006 4.736 4.740 0.003 0.000 0.182 247 N C 1.187 176.601 175.510 -0.160 0.000 1.088 247 N CA 0.932 53.842 53.050 -0.233 0.000 0.879 247 N CB 0.213 38.610 38.487 -0.150 0.000 0.983 247 N HN 0.312 nan 8.380 nan 0.000 0.471 248 T N -3.099 111.395 114.554 -0.100 0.000 2.975 248 T HA 0.252 4.604 4.350 0.003 0.000 0.257 248 T C 0.387 175.086 174.700 -0.002 0.000 1.003 248 T CA -0.159 61.919 62.100 -0.037 0.000 0.932 248 T CB 0.462 69.330 68.868 -0.000 0.000 1.087 248 T HN -0.241 nan 8.240 nan 0.000 0.512 249 K N 1.404 121.822 120.400 0.030 0.000 2.164 249 K HA 0.518 4.840 4.320 0.003 0.000 0.258 249 K C 0.525 177.150 176.600 0.042 0.000 0.951 249 K CA -0.392 55.940 56.287 0.076 0.000 0.844 249 K CB 1.834 34.452 32.500 0.197 0.000 1.099 249 K HN -0.035 nan 8.250 nan 0.000 0.435 250 T N 0.252 114.829 114.554 0.039 0.000 2.894 250 T HA -0.039 4.313 4.350 0.003 0.000 0.258 250 T C 0.836 175.587 174.700 0.085 0.000 1.043 250 T CA 1.120 63.239 62.100 0.032 0.000 1.141 250 T CB 0.162 69.043 68.868 0.020 0.000 0.873 250 T HN 0.805 nan 8.240 nan 0.000 0.449 251 T N -1.699 112.922 114.554 0.111 0.000 2.906 251 T HA 0.375 4.727 4.350 0.003 0.000 0.295 251 T C -1.265 173.567 174.700 0.220 0.000 1.061 251 T CA -0.979 61.220 62.100 0.165 0.000 1.000 251 T CB 1.556 70.492 68.868 0.113 0.000 1.103 251 T HN 0.328 nan 8.240 nan 0.000 0.486 252 W N 5.205 126.564 121.300 0.100 0.000 2.598 252 W HA 0.210 4.874 4.660 0.006 0.000 0.396 252 W C -0.873 175.674 176.519 0.046 0.000 1.142 252 W CA -0.139 57.248 57.345 0.071 0.000 1.568 252 W CB -0.259 29.240 29.460 0.065 0.000 1.637 252 W HN 0.959 nan 8.180 nan 0.000 0.417 253 D N 1.177 121.410 120.400 -0.277 0.000 2.567 253 D HA 0.204 4.846 4.640 0.003 0.000 0.275 253 D C 1.054 177.215 176.300 -0.232 0.000 1.195 253 D CA -0.596 53.304 54.000 -0.166 0.000 1.087 253 D CB 0.248 40.993 40.800 -0.090 0.000 1.165 253 D HN 0.052 nan 8.370 nan 0.000 0.609 254 S N -1.023 114.611 115.700 -0.110 0.000 2.368 254 S HA -0.191 4.281 4.470 0.003 0.000 0.225 254 S C 1.579 176.123 174.600 -0.094 0.000 1.030 254 S CA 1.426 59.593 58.200 -0.054 0.000 0.999 254 S CB -0.437 62.752 63.200 -0.018 0.000 0.844 254 S HN 0.668 nan 8.310 nan 0.000 0.459 255 E N 0.312 120.432 120.200 -0.133 0.000 2.058 255 E HA -0.199 4.153 4.350 0.003 0.000 0.194 255 E C 2.078 178.523 176.600 -0.258 0.000 0.997 255 E CA 1.577 57.890 56.400 -0.144 0.000 0.801 255 E CB -0.203 29.431 29.700 -0.111 0.000 0.746 255 E HN 0.511 nan 8.360 nan 0.000 0.450 256 C N 0.217 119.224 119.300 -0.489 0.000 2.413 256 C HA -0.139 4.323 4.460 0.003 0.000 0.277 256 C C 2.670 177.248 174.990 -0.686 0.000 1.228 256 C CA 1.246 59.696 59.018 -0.947 0.000 1.731 256 C CB -1.458 25.062 27.740 -2.032 0.000 2.042 256 C HN 0.635 nan 8.230 nan 0.000 0.468 257 H N 1.588 120.309 119.070 -0.581 0.000 2.321 257 H HA -0.088 4.471 4.556 0.004 0.000 0.300 257 H C 1.960 177.276 175.328 -0.020 0.000 1.087 257 H CA 2.095 58.081 56.048 -0.103 0.000 1.319 257 H CB -0.398 29.356 29.762 -0.014 0.000 1.379 257 H HN 0.358 nan 8.280 nan 0.000 0.501 258 N N -0.523 118.092 118.700 -0.141 0.000 2.166 258 N HA -0.119 4.623 4.740 0.003 0.000 0.186 258 N C 1.815 177.256 175.510 -0.115 0.000 1.019 258 N CA 1.639 54.602 53.050 -0.145 0.000 0.856 258 N CB -0.672 37.778 38.487 -0.061 0.000 0.993 258 N HN 0.425 nan 8.380 nan 0.000 0.426 259 T N 1.778 116.269 114.554 -0.105 0.000 2.684 259 T HA -0.031 4.321 4.350 0.003 0.000 0.267 259 T C 2.031 176.726 174.700 -0.007 0.000 1.036 259 T CA 0.711 62.780 62.100 -0.053 0.000 1.148 259 T CB -0.201 68.630 68.868 -0.061 0.000 0.863 259 T HN 0.157 nan 8.240 nan 0.000 0.436 260 L N 1.130 122.373 121.223 0.033 0.000 2.056 260 L HA -0.096 4.246 4.340 0.003 0.000 0.207 260 L C 3.156 180.120 176.870 0.156 0.000 1.078 260 L CA 1.786 56.717 54.840 0.151 0.000 0.749 260 L CB -1.310 40.937 42.059 0.313 0.000 0.901 260 L HN 0.489 nan 8.230 nan 0.000 0.433 261 T N -3.359 111.185 114.554 -0.016 0.000 2.788 261 T HA -0.160 4.192 4.350 0.003 0.000 0.268 261 T C 1.697 176.425 174.700 0.047 0.000 1.044 261 T CA 0.911 63.014 62.100 0.005 0.000 1.139 261 T CB -0.190 68.587 68.868 -0.152 0.000 0.867 261 T HN 0.170 nan 8.240 nan 0.000 0.454 262 E N 1.178 121.378 120.200 0.000 0.000 2.150 262 E HA 0.063 4.415 4.350 0.003 0.000 0.193 262 E C 2.203 178.788 176.600 -0.025 0.000 0.985 262 E CA 0.642 57.040 56.400 -0.004 0.000 0.814 262 E CB -0.446 29.244 29.700 -0.016 0.000 0.752 262 E HN 0.615 nan 8.360 nan 0.000 0.466 263 I N 0.031 120.574 120.570 -0.045 0.000 2.179 263 I HA -0.267 3.905 4.170 0.003 0.000 0.242 263 I C 2.081 178.050 176.117 -0.247 0.000 1.088 263 I CA 1.112 62.320 61.300 -0.152 0.000 1.357 263 I CB -0.270 37.609 38.000 -0.201 0.000 1.051 263 I HN -0.012 nan 8.210 nan 0.000 0.409 264 F N 0.515 120.359 119.950 -0.176 0.000 2.186 264 F HA -0.179 4.351 4.527 0.005 0.000 0.299 264 F C 2.757 178.377 175.800 -0.301 0.000 1.090 264 F CA 1.308 59.097 58.000 -0.352 0.000 1.307 264 F CB -0.592 37.969 39.000 -0.731 0.000 1.019 264 F HN -0.056 nan 8.300 nan 0.000 0.489 265 S N -0.058 115.662 115.700 0.034 0.000 2.368 265 S HA -0.185 4.287 4.470 0.003 0.000 0.225 265 S C 2.354 176.972 174.600 0.029 0.000 1.030 265 S CA 1.047 59.313 58.200 0.110 0.000 0.999 265 S CB -0.654 62.609 63.200 0.105 0.000 0.844 265 S HN 0.374 nan 8.310 nan 0.000 0.459 266 A N 1.339 124.130 122.820 -0.049 0.000 1.898 266 A HA 0.041 4.363 4.320 0.003 0.000 0.216 266 A C 2.110 179.593 177.584 -0.168 0.000 1.181 266 A CA 1.025 53.004 52.037 -0.098 0.000 0.620 266 A CB -0.651 18.284 19.000 -0.109 0.000 0.819 266 A HN 0.440 nan 8.150 nan 0.000 0.442 267 L N -0.705 120.371 121.223 -0.245 0.000 2.027 267 L HA -0.137 4.205 4.340 0.003 0.000 0.206 267 L C 2.815 179.564 176.870 -0.201 0.000 1.074 267 L CA 1.488 56.077 54.840 -0.420 0.000 0.745 267 L CB -0.451 41.009 42.059 -0.997 0.000 0.898 267 L HN 0.301 nan 8.230 nan 0.000 0.433 268 S N -0.523 115.223 115.700 0.076 0.000 2.402 268 S HA -0.195 4.277 4.470 0.003 0.000 0.229 268 S C 1.946 176.659 174.600 0.187 0.000 1.021 268 S CA 1.266 59.685 58.200 0.365 0.000 0.974 268 S CB -0.086 63.437 63.200 0.538 0.000 0.800 268 S HN 0.315 nan 8.310 nan 0.000 0.484 269 K N 1.213 121.652 120.400 0.065 0.000 2.103 269 K HA -0.070 4.252 4.320 0.003 0.000 0.204 269 K C 2.074 178.632 176.600 -0.071 0.000 1.052 269 K CA 1.147 57.441 56.287 0.011 0.000 0.945 269 K CB -0.042 32.450 32.500 -0.012 0.000 0.722 269 K HN 0.011 nan 8.250 nan 0.000 0.443 270 K N 0.294 120.571 120.400 -0.206 0.000 2.021 270 K HA -0.034 4.288 4.320 0.003 0.000 0.205 270 K C -0.118 176.228 176.600 -0.422 0.000 1.047 270 K CA 1.132 57.154 56.287 -0.442 0.000 0.943 270 K CB -0.032 31.978 32.500 -0.817 0.000 0.725 270 K HN 0.031 nan 8.250 nan 0.000 0.439 271 F N 1.791 121.771 119.950 0.050 0.000 2.425 271 F HA 0.219 4.748 4.527 0.003 0.000 0.354 271 F C 0.905 176.795 175.800 0.149 0.000 1.162 271 F CA -0.243 57.828 58.000 0.118 0.000 1.250 271 F CB 0.454 39.552 39.000 0.163 0.000 1.579 271 F HN 0.074 nan 8.300 nan 0.000 0.589 272 T N -4.354 110.335 114.554 0.225 0.000 3.065 272 T HA -0.037 4.315 4.350 0.003 0.000 0.252 272 T C 1.483 176.265 174.700 0.137 0.000 1.099 272 T CA 0.949 63.143 62.100 0.158 0.000 1.063 272 T CB -0.167 68.755 68.868 0.090 0.000 0.948 272 T HN 0.470 nan 8.240 nan 0.000 0.506 273 T N 0.137 114.791 114.554 0.165 0.000 3.040 273 T HA 0.493 4.845 4.350 0.003 0.000 0.266 273 T C 0.380 175.149 174.700 0.115 0.000 1.005 273 T CA -0.603 61.567 62.100 0.116 0.000 0.906 273 T CB -0.545 68.384 68.868 0.102 0.000 1.082 273 T HN 0.703 nan 8.240 nan 0.000 0.531 274 I N -1.696 118.973 120.570 0.165 0.000 2.994 274 I HA 0.724 4.896 4.170 0.003 0.000 0.306 274 I C -3.139 173.051 176.117 0.122 0.000 1.195 274 I CA -2.997 58.372 61.300 0.115 0.000 1.001 274 I CB 2.138 40.204 38.000 0.110 0.000 1.244 274 I HN -0.313 nan 8.210 nan 0.000 0.437 275 P HA 0.283 nan 4.420 nan 0.000 0.276 275 P C -1.747 175.563 177.300 0.017 0.000 1.244 275 P CA 0.131 63.228 63.100 -0.006 0.000 0.801 275 P CB 0.694 32.349 31.700 -0.075 0.000 1.006 276 Y N 0.366 120.664 120.300 -0.002 0.000 2.570 276 Y HA 0.792 5.344 4.550 0.004 0.000 0.345 276 Y C -0.247 175.694 175.900 0.069 0.000 1.014 276 Y CA -1.596 56.468 58.100 -0.061 0.000 1.063 276 Y CB 1.256 39.639 38.460 -0.129 0.000 1.272 276 Y HN 0.378 nan 8.280 nan 0.000 0.477 277 I N 0.095 120.819 120.570 0.257 0.000 2.892 277 I HA 0.581 4.753 4.170 0.003 0.000 0.306 277 I C -1.167 175.160 176.117 0.350 0.000 1.078 277 I CA -1.388 60.102 61.300 0.316 0.000 1.032 277 I CB 2.413 40.665 38.000 0.420 0.000 1.229 277 I HN 0.497 nan 8.210 nan 0.000 0.435 278 I N 4.050 124.847 120.570 0.380 0.000 2.282 278 I HA 0.217 4.389 4.170 0.003 0.000 0.290 278 I C 1.386 177.774 176.117 0.453 0.000 1.090 278 I CA 0.023 61.525 61.300 0.336 0.000 1.231 278 I CB 0.086 38.241 38.000 0.257 0.000 1.434 278 I HN 1.005 nan 8.210 nan 0.000 0.487 279 G N 5.619 114.673 108.800 0.423 0.000 2.484 279 G HA2 -0.026 3.936 3.960 0.003 0.000 0.218 279 G HA3 -0.026 3.936 3.960 0.003 0.000 0.218 279 G C 0.531 175.549 174.900 0.197 0.000 1.130 279 G CA 0.186 45.483 45.100 0.327 0.000 0.784 279 G HN 0.587 nan 8.290 nan 0.000 0.543 280 E N -1.412 118.832 120.200 0.074 0.000 2.343 280 E HA 0.529 4.881 4.350 0.003 0.000 0.278 280 E C -1.664 174.866 176.600 -0.116 0.000 0.910 280 E CA -0.931 55.415 56.400 -0.089 0.000 0.757 280 E CB 2.370 31.785 29.700 -0.476 0.000 1.218 280 E HN 0.295 nan 8.360 nan 0.000 0.435 281 Y N -0.593 119.486 120.300 -0.369 0.000 2.656 281 Y HA 0.833 5.384 4.550 0.001 0.000 0.334 281 Y C -0.331 175.226 175.900 -0.571 0.000 1.179 281 Y CA -0.566 57.146 58.100 -0.645 0.000 1.050 281 Y CB 1.512 39.794 38.460 -0.297 0.000 1.308 281 Y HN 0.718 nan 8.280 nan 0.000 0.456 282 G N -0.215 108.359 108.800 -0.377 0.000 2.323 282 G HA2 0.360 4.322 3.960 0.003 0.000 0.291 282 G HA3 0.360 4.322 3.960 0.003 0.000 0.291 282 G C -0.213 174.922 174.900 0.392 0.000 1.278 282 G CA -0.260 44.776 45.100 -0.107 0.000 0.860 282 G HN 1.338 nan 8.290 nan 0.000 0.504 283 T N -2.221 112.472 114.554 0.233 0.000 3.107 283 T HA 0.202 4.554 4.350 0.003 0.000 0.249 283 T C 0.608 175.149 174.700 -0.265 0.000 1.096 283 T CA 0.474 62.507 62.100 -0.112 0.000 1.012 283 T CB -0.322 68.196 68.868 -0.584 0.000 0.977 283 T HN 0.539 nan 8.240 nan 0.000 0.527 284 H N 1.422 120.481 119.070 -0.018 0.000 3.046 284 H HA 0.530 5.087 4.556 0.003 0.000 0.303 284 H C 1.110 176.223 175.328 -0.359 0.000 1.002 284 H CA 0.922 56.858 56.048 -0.187 0.000 1.460 284 H CB 0.363 30.005 29.762 -0.202 0.000 1.493 284 H HN 0.480 nan 8.280 nan 0.000 0.559 285 G N 1.931 110.479 108.800 -0.419 0.000 3.302 285 G HA2 0.156 4.118 3.960 0.003 0.000 0.170 285 G HA3 0.156 4.118 3.960 0.003 0.000 0.170 285 G C -0.473 174.010 174.900 -0.695 0.000 1.119 285 G CA -0.772 43.769 45.100 -0.932 0.000 0.826 285 G HN 0.484 nan 8.290 nan 0.000 0.646 286 E N 0.995 120.855 120.200 -0.565 0.000 2.608 286 E HA 0.124 4.476 4.350 0.003 0.000 0.259 286 E C 0.337 176.906 176.600 -0.052 0.000 0.951 286 E CA 0.798 57.137 56.400 -0.102 0.000 0.945 286 E CB 0.685 30.357 29.700 -0.046 0.000 0.916 286 E HN 0.465 nan 8.360 nan 0.000 0.477 287 S N 3.045 118.760 115.700 0.024 0.000 3.587 287 S HA -0.208 4.264 4.470 0.003 0.000 0.337 287 S C 0.058 174.640 174.600 -0.029 0.000 1.119 287 S CA 0.918 59.115 58.200 -0.004 0.000 0.976 287 S CB -0.927 62.267 63.200 -0.010 0.000 0.922 287 S HN 0.722 nan 8.310 nan 0.000 0.503 288 D N -1.339 119.039 120.400 -0.035 0.000 3.039 288 D HA -0.198 4.444 4.640 0.003 0.000 0.222 288 D C 0.178 176.454 176.300 -0.040 0.000 1.179 288 D CA 1.368 55.358 54.000 -0.016 0.000 0.880 288 D CB -1.481 39.329 40.800 0.016 0.000 1.115 288 D HN 0.775 nan 8.370 nan 0.000 0.416 289 I N 0.550 121.067 120.570 -0.088 0.000 2.683 289 I HA 0.028 4.200 4.170 0.003 0.000 0.286 289 I C 1.182 177.170 176.117 -0.216 0.000 1.175 289 I CA 0.663 61.907 61.300 -0.093 0.000 1.429 289 I CB 0.484 38.461 38.000 -0.038 0.000 1.371 289 I HN 0.114 nan 8.210 nan 0.000 0.569 290 S N 4.870 120.375 115.700 -0.325 0.000 2.688 290 S HA 0.483 4.955 4.470 0.003 0.000 0.275 290 S C -0.699 173.426 174.600 -0.792 0.000 1.175 290 S CA -0.969 56.762 58.200 -0.781 0.000 0.818 290 S CB 1.470 64.038 63.200 -1.053 0.000 1.157 290 S HN 0.373 nan 8.310 nan 0.000 0.482 291 V N 1.970 121.218 119.914 -1.110 0.000 2.924 291 V HA 0.682 4.804 4.120 0.003 0.000 0.305 291 V C 0.188 176.175 176.094 -0.178 0.000 1.073 291 V CA 1.001 62.971 62.300 -0.550 0.000 1.098 291 V CB 1.101 32.700 31.823 -0.373 0.000 1.000 291 V HN 1.467 nan 8.190 nan 0.000 0.484 292 S N 4.086 119.775 115.700 -0.017 0.000 2.685 292 S HA 0.493 4.965 4.470 0.003 0.000 0.282 292 S C 0.522 175.145 174.600 0.038 0.000 1.159 292 S CA -0.600 57.603 58.200 0.006 0.000 0.833 292 S CB 1.596 64.799 63.200 0.005 0.000 1.151 292 S HN 0.649 nan 8.310 nan 0.000 0.485 293 K N 0.822 121.241 120.400 0.031 0.000 2.173 293 K HA -0.109 4.213 4.320 0.003 0.000 0.207 293 K C 1.614 178.237 176.600 0.038 0.000 1.046 293 K CA 1.940 58.248 56.287 0.036 0.000 0.929 293 K CB -0.429 32.086 32.500 0.026 0.000 0.720 293 K HN 0.730 nan 8.250 nan 0.000 0.453 294 S N -0.214 115.508 115.700 0.036 0.000 2.577 294 S HA 0.122 4.594 4.470 0.003 0.000 0.219 294 S C 0.424 175.053 174.600 0.048 0.000 0.962 294 S CA -0.621 57.600 58.200 0.035 0.000 0.921 294 S CB 0.409 63.623 63.200 0.023 0.000 0.789 294 S HN -0.050 nan 8.310 nan 0.000 0.497 295 S N 3.993 119.738 115.700 0.074 0.000 2.579 295 S HA 0.309 4.781 4.470 0.003 0.000 0.275 295 S C -2.287 172.357 174.600 0.073 0.000 1.345 295 S CA -0.691 57.570 58.200 0.103 0.000 1.031 295 S CB 0.003 63.324 63.200 0.201 0.000 0.892 295 S HN 0.260 nan 8.310 nan 0.000 0.529 296 P HA 0.069 nan 4.420 nan 0.000 0.266 296 P C 0.381 177.710 177.300 0.049 0.000 1.193 296 P CA 0.032 63.152 63.100 0.033 0.000 0.770 296 P CB 0.302 32.005 31.700 0.006 0.000 0.836 297 A N 2.866 125.712 122.820 0.042 0.000 1.917 297 A HA -0.282 4.040 4.320 0.003 0.000 0.219 297 A C 2.126 179.745 177.584 0.059 0.000 1.182 297 A CA 2.095 54.162 52.037 0.049 0.000 0.633 297 A CB -1.263 17.760 19.000 0.038 0.000 0.819 297 A HN 0.695 nan 8.150 nan 0.000 0.448 298 E N -0.695 119.532 120.200 0.045 0.000 2.153 298 E HA -0.214 4.138 4.350 0.003 0.000 0.194 298 E C 1.742 178.383 176.600 0.068 0.000 0.988 298 E CA 1.212 57.641 56.400 0.049 0.000 0.811 298 E CB 0.022 29.736 29.700 0.024 0.000 0.746 298 E HN 0.375 nan 8.360 nan 0.000 0.466 299 K N 0.244 120.679 120.400 0.059 0.000 2.116 299 K HA -0.015 4.307 4.320 0.003 0.000 0.203 299 K C 2.108 178.861 176.600 0.255 0.000 1.052 299 K CA 0.574 56.915 56.287 0.090 0.000 0.952 299 K CB -0.131 32.363 32.500 -0.010 0.000 0.729 299 K HN 0.296 nan 8.250 nan 0.000 0.446 300 I N 1.018 121.702 120.570 0.190 0.000 2.394 300 I HA -0.257 3.915 4.170 0.003 0.000 0.251 300 I C 2.328 178.538 176.117 0.154 0.000 1.136 300 I CA 0.972 62.376 61.300 0.172 0.000 1.425 300 I CB -0.154 37.913 38.000 0.112 0.000 1.079 300 I HN 0.036 nan 8.210 nan 0.000 0.425 301 K N 1.443 121.923 120.400 0.134 0.000 2.057 301 K HA -0.196 4.126 4.320 0.003 0.000 0.207 301 K C 1.992 178.695 176.600 0.171 0.000 1.049 301 K CA 1.346 57.707 56.287 0.123 0.000 0.931 301 K CB -0.461 32.099 32.500 0.100 0.000 0.714 301 K HN 0.113 nan 8.250 nan 0.000 0.440 302 L N 0.525 121.887 121.223 0.231 0.000 2.012 302 L HA -0.094 4.248 4.340 0.003 0.000 0.210 302 L C 2.102 179.192 176.870 0.367 0.000 1.073 302 L CA 2.342 57.389 54.840 0.346 0.000 0.748 302 L CB -1.142 41.151 42.059 0.390 0.000 0.891 302 L HN 0.233 nan 8.230 nan 0.000 0.431 303 A N -0.529 122.504 122.820 0.354 0.000 1.908 303 A HA -0.121 4.201 4.320 0.003 0.000 0.218 303 A C 2.459 180.154 177.584 0.185 0.000 1.181 303 A CA 2.028 54.248 52.037 0.304 0.000 0.627 303 A CB -1.235 17.916 19.000 0.252 0.000 0.818 303 A HN 0.619 nan 8.150 nan 0.000 0.445 304 A N -0.027 122.869 122.820 0.128 0.000 1.877 304 A HA -0.180 4.142 4.320 0.003 0.000 0.216 304 A C 1.790 179.372 177.584 -0.002 0.000 1.186 304 A CA 1.929 54.002 52.037 0.061 0.000 0.620 304 A CB -0.613 18.415 19.000 0.046 0.000 0.822 304 A HN 0.449 nan 8.150 nan 0.000 0.443 305 D N -0.892 119.502 120.400 -0.011 0.000 2.144 305 D HA -0.163 4.479 4.640 0.003 0.000 0.199 305 D C 2.071 178.041 176.300 -0.551 0.000 0.984 305 D CA 1.431 55.362 54.000 -0.114 0.000 0.834 305 D CB -0.389 40.462 40.800 0.084 0.000 0.955 305 D HN 0.687 nan 8.370 nan 0.000 0.465 306 Q N 0.439 119.789 119.800 -0.750 0.000 2.050 306 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 306 Q C 2.010 177.649 176.000 -0.603 0.000 0.980 306 Q CA 1.677 56.638 55.803 -1.403 0.000 0.840 306 Q CB -0.059 28.111 28.738 -0.946 0.000 0.898 306 Q HN 0.195 nan 8.270 nan 0.000 0.424 307 A N 0.874 123.609 122.820 -0.142 0.000 1.902 307 A HA -0.080 4.242 4.320 0.003 0.000 0.217 307 A C 2.321 179.883 177.584 -0.036 0.000 1.181 307 A CA 1.688 53.798 52.037 0.121 0.000 0.623 307 A CB -0.954 18.265 19.000 0.365 0.000 0.818 307 A HN 0.570 nan 8.150 nan 0.000 0.443 308 A N -0.252 122.518 122.820 -0.083 0.000 1.908 308 A HA -0.097 4.225 4.320 0.003 0.000 0.218 308 A C 1.388 178.917 177.584 -0.092 0.000 1.181 308 A CA 1.574 53.566 52.037 -0.074 0.000 0.627 308 A CB -0.573 18.391 19.000 -0.060 0.000 0.818 308 A HN 0.521 nan 8.150 nan 0.000 0.445 312 K N 1.481 121.824 120.400 -0.094 0.000 2.025 312 K HA 0.053 4.375 4.320 0.003 0.000 0.207 312 K C 1.884 178.371 176.600 -0.188 0.000 1.049 312 K CA 2.019 58.237 56.287 -0.116 0.000 0.933 312 K CB -0.571 31.882 32.500 -0.079 0.000 0.714 312 K HN 0.465 nan 8.250 nan 0.000 0.438 313 L N 0.050 121.120 121.223 -0.255 0.000 2.042 313 L HA -0.169 4.173 4.340 0.003 0.000 0.210 313 L C 2.471 178.911 176.870 -0.717 0.000 1.076 313 L CA 1.420 55.975 54.840 -0.474 0.000 0.749 313 L CB -0.715 40.953 42.059 -0.650 0.000 0.893 313 L HN 0.272 nan 8.230 nan 0.000 0.432 314 A N -0.038 122.373 122.820 -0.682 0.000 1.877 314 A HA -0.267 4.055 4.320 0.003 0.000 0.216 314 A C 2.407 179.895 177.584 -0.161 0.000 1.186 314 A CA 2.018 53.870 52.037 -0.308 0.000 0.620 314 A CB -0.496 18.525 19.000 0.035 0.000 0.822 314 A HN 0.318 nan 8.150 nan 0.000 0.443 315 K N -0.564 119.741 120.400 -0.158 0.000 2.032 315 K HA -0.226 4.096 4.320 0.003 0.000 0.209 315 K C 1.373 177.783 176.600 -0.317 0.000 1.048 315 K CA 1.819 57.993 56.287 -0.189 0.000 0.927 315 K CB -0.269 32.096 32.500 -0.225 0.000 0.712 315 K HN 0.380 nan 8.250 nan 0.000 0.441 316 D N -0.265 119.947 120.400 -0.313 0.000 2.221 316 D HA -0.131 4.511 4.640 0.003 0.000 0.204 316 D C 1.013 176.956 176.300 -0.595 0.000 0.982 316 D CA 1.279 55.036 54.000 -0.406 0.000 0.857 316 D CB -0.133 40.481 40.800 -0.309 0.000 0.934 316 D HN 0.400 nan 8.370 nan 0.000 0.475 317 H N -0.587 118.262 119.070 -0.369 0.000 2.517 317 H HA 0.127 4.685 4.556 0.003 0.000 0.282 317 H C -0.187 175.057 175.328 -0.140 0.000 1.023 317 H CA -0.055 55.894 56.048 -0.164 0.000 1.169 317 H CB -0.223 29.595 29.762 0.094 0.000 1.454 317 H HN 0.161 nan 8.280 nan 0.000 0.556 318 H N -1.118 117.925 119.070 -0.045 0.000 2.713 318 H HA -0.183 4.375 4.556 0.004 0.000 0.311 318 H C 0.326 175.558 175.328 -0.160 0.000 1.175 318 H CA 0.870 56.862 56.048 -0.092 0.000 1.143 318 H CB -1.562 28.151 29.762 -0.081 0.000 1.434 318 H HN 0.410 nan 8.280 nan 0.000 0.418 319 S N -0.918 114.728 115.700 -0.089 0.000 2.786 319 S HA 0.953 5.425 4.470 0.003 0.000 0.302 319 S C -0.381 174.229 174.600 0.017 0.000 1.080 319 S CA 0.114 58.234 58.200 -0.132 0.000 0.925 319 S CB 2.435 65.552 63.200 -0.139 0.000 1.325 319 S HN 0.775 nan 8.310 nan 0.000 0.576 320 A N 0.315 123.214 122.820 0.131 0.000 2.601 320 A HA 0.728 5.050 4.320 0.003 0.000 0.291 320 A C -0.675 177.069 177.584 0.267 0.000 1.075 320 A CA -0.233 51.916 52.037 0.188 0.000 0.671 320 A CB 0.999 20.174 19.000 0.291 0.000 1.277 320 A HN 1.273 nan 8.150 nan 0.000 0.417 321 T N -1.847 112.791 114.554 0.139 0.000 2.903 321 T HA 0.792 5.144 4.350 0.003 0.000 0.299 321 T C -1.332 173.458 174.700 0.150 0.000 1.093 321 T CA -0.475 61.782 62.100 0.262 0.000 1.002 321 T CB 1.163 70.102 68.868 0.118 0.000 1.127 321 T HN 0.677 nan 8.240 nan 0.000 0.488 322 F N 1.567 121.787 119.950 0.451 0.000 2.553 322 F HA 0.422 4.953 4.527 0.007 0.000 0.335 322 F C -0.472 175.453 175.800 0.208 0.000 1.148 322 F CA -1.276 56.929 58.000 0.341 0.000 0.963 322 F CB 1.395 40.516 39.000 0.202 0.000 1.217 322 F HN 0.702 nan 8.300 nan 0.000 0.441 323 Y N 4.624 125.023 120.300 0.165 0.000 2.526 323 Y HA -0.013 4.540 4.550 0.005 0.000 0.330 323 Y C 0.323 176.166 175.900 -0.095 0.000 1.156 323 Y CA -0.353 57.587 58.100 -0.267 0.000 1.419 323 Y CB 0.587 39.065 38.460 0.030 0.000 1.250 323 Y HN 0.669 nan 8.280 nan 0.000 0.540 327 I N -1.318 119.261 120.570 0.015 0.000 2.928 327 I HA 0.341 4.513 4.170 0.003 0.000 0.266 327 I C 0.274 176.531 176.117 0.233 0.000 1.234 327 I CA 1.151 62.397 61.300 -0.090 0.000 1.483 327 I CB 0.058 37.776 38.000 -0.470 0.000 1.097 327 I HN 0.203 nan 8.210 nan 0.000 0.455 328 F N 2.189 122.158 119.950 0.032 0.000 3.050 328 F HA 0.484 5.015 4.527 0.007 0.000 0.382 328 F C -1.370 174.428 175.800 -0.003 0.000 1.246 328 F CA -1.557 56.392 58.000 -0.084 0.000 1.217 328 F CB 0.521 39.210 39.000 -0.520 0.000 1.795 328 F HN -0.012 nan 8.300 nan 0.000 0.622 329 D N 2.599 122.909 120.400 -0.150 0.000 2.619 329 D HA 0.624 5.266 4.640 0.003 0.000 0.241 329 D C 0.662 176.848 176.300 -0.189 0.000 1.087 329 D CA 0.888 54.816 54.000 -0.120 0.000 0.851 329 D CB 1.952 42.754 40.800 0.003 0.000 1.474 329 D HN 0.801 nan 8.370 nan 0.000 0.478 330 G N 2.080 110.782 108.800 -0.163 0.000 2.583 330 G HA2 -0.369 3.593 3.960 0.003 0.000 0.292 330 G HA3 -0.369 3.593 3.960 0.003 0.000 0.292 330 G C 1.258 176.047 174.900 -0.186 0.000 1.203 330 G CA 0.885 45.906 45.100 -0.132 0.000 0.987 330 G HN 1.124 nan 8.290 nan 0.000 0.554 331 S N 0.167 115.782 115.700 -0.142 0.000 2.442 331 S HA -0.067 4.405 4.470 0.003 0.000 0.236 331 S C 1.602 176.082 174.600 -0.200 0.000 1.007 331 S CA 2.008 60.120 58.200 -0.147 0.000 0.965 331 S CB -0.193 62.947 63.200 -0.099 0.000 0.773 331 S HN 0.593 nan 8.310 nan 0.000 0.504 332 D N 1.981 122.246 120.400 -0.225 0.000 2.178 332 D HA -0.056 4.586 4.640 0.003 0.000 0.201 332 D C 2.116 178.140 176.300 -0.460 0.000 0.980 332 D CA 0.836 54.677 54.000 -0.265 0.000 0.842 332 D CB -0.268 40.419 40.800 -0.189 0.000 0.948 332 D HN 0.513 nan 8.370 nan 0.000 0.472 333 R N 0.370 120.473 120.500 -0.662 0.000 2.159 333 R HA -0.116 4.226 4.340 0.003 0.000 0.237 333 R C 2.400 178.410 176.300 -0.484 0.000 1.131 333 R CA 0.904 56.434 56.100 -0.949 0.000 0.982 333 R CB -0.311 29.481 30.300 -0.847 0.000 0.868 333 R HN 0.352 nan 8.270 nan 0.000 0.453 334 I N -1.723 118.650 120.570 -0.328 0.000 3.226 334 I HA -0.031 4.141 4.170 0.003 0.000 0.277 334 I C 1.840 177.835 176.117 -0.203 0.000 1.243 334 I CA 0.602 61.768 61.300 -0.225 0.000 1.459 334 I CB -0.027 37.874 38.000 -0.164 0.000 1.093 334 I HN -0.150 nan 8.210 nan 0.000 0.453 335 Q N 2.033 121.696 119.800 -0.230 0.000 1.985 335 Q HA -0.009 4.333 4.340 0.003 0.000 0.207 335 Q C -1.025 174.853 176.000 -0.203 0.000 0.996 335 Q CA 1.705 57.388 55.803 -0.200 0.000 0.851 335 Q CB -1.996 26.617 28.738 -0.208 0.000 0.921 335 Q HN 0.498 nan 8.270 nan 0.000 0.418 336 P HA 0.249 nan 4.420 nan 0.000 0.287 336 P C -1.067 175.771 177.300 -0.769 0.000 1.270 336 P CA -0.298 62.483 63.100 -0.533 0.000 0.844 336 P CB 1.125 32.438 31.700 -0.645 0.000 1.068 337 Q N -0.389 118.961 119.800 -0.750 0.000 2.527 337 Q HA 0.372 4.714 4.340 0.003 0.000 0.280 337 Q C -1.478 174.355 176.000 -0.278 0.000 0.977 337 Q CA -0.974 54.492 55.803 -0.562 0.000 0.837 337 Q CB 0.622 29.242 28.738 -0.197 0.000 1.454 337 Q HN 0.334 nan 8.270 nan 0.000 0.387 338 W N 1.076 122.428 121.300 0.087 0.000 2.181 338 W HA 0.187 4.844 4.660 -0.004 0.000 0.335 338 W C 1.024 177.565 176.519 0.036 0.000 1.310 338 W CA -0.087 57.323 57.345 0.108 0.000 1.226 338 W CB 0.855 30.360 29.460 0.074 0.000 1.155 338 W HN 0.737 nan 8.180 nan 0.000 0.565 339 S N 1.759 117.641 115.700 0.303 0.000 2.446 339 S HA 0.077 4.549 4.470 0.003 0.000 0.225 339 S C 0.575 175.244 174.600 0.114 0.000 1.016 339 S CA 0.483 58.764 58.200 0.136 0.000 0.943 339 S CB -0.045 63.204 63.200 0.081 0.000 0.786 339 S HN 0.322 nan 8.310 nan 0.000 0.508 340 L N 1.987 123.279 121.223 0.115 0.000 2.502 340 L HA 0.289 4.631 4.340 0.003 0.000 0.249 340 L C -2.123 174.731 176.870 -0.027 0.000 1.446 340 L CA -1.369 53.487 54.840 0.027 0.000 0.887 340 L CB 1.758 43.799 42.059 -0.030 0.000 1.126 340 L HN -0.045 nan 8.230 nan 0.000 0.509 341 P HA -0.155 nan 4.420 nan 0.000 0.218 341 P C 1.480 178.741 177.300 -0.065 0.000 1.149 341 P CA 1.383 64.485 63.100 0.003 0.000 0.817 341 P CB 0.070 31.853 31.700 0.139 0.000 0.785 342 T N -2.986 111.553 114.554 -0.025 0.000 2.951 342 T HA -0.034 4.318 4.350 0.003 0.000 0.268 342 T C 1.910 176.579 174.700 -0.051 0.000 1.073 342 T CA 0.827 62.913 62.100 -0.022 0.000 1.134 342 T CB -1.304 67.570 68.868 0.010 0.000 0.884 342 T HN -0.111 nan 8.240 nan 0.000 0.479 343 V N 1.152 121.018 119.914 -0.081 0.000 2.379 343 V HA -0.062 4.060 4.120 0.003 0.000 0.245 343 V C 2.919 178.910 176.094 -0.172 0.000 1.044 343 V CA 1.109 63.352 62.300 -0.094 0.000 1.036 343 V CB -0.481 31.277 31.823 -0.109 0.000 0.664 343 V HN 0.388 nan 8.190 nan 0.000 0.453 344 V N -0.027 119.695 119.914 -0.321 0.000 2.343 344 V HA -0.225 3.897 4.120 0.003 0.000 0.247 344 V C 2.617 178.555 176.094 -0.259 0.000 1.051 344 V CA 2.092 64.122 62.300 -0.450 0.000 1.036 344 V CB -0.580 30.605 31.823 -1.065 0.000 0.654 344 V HN 0.589 nan 8.190 nan 0.000 0.451 345 E N 0.899 120.989 120.200 -0.184 0.000 2.058 345 E HA -0.155 4.197 4.350 0.003 0.000 0.194 345 E C 1.424 177.982 176.600 -0.069 0.000 0.997 345 E CA 1.265 57.610 56.400 -0.093 0.000 0.801 345 E CB -0.276 29.395 29.700 -0.049 0.000 0.746 345 E HN 0.561 nan 8.360 nan 0.000 0.450 349 E N 1.369 121.557 120.200 -0.020 0.000 2.274 349 E HA 0.007 4.359 4.350 0.003 0.000 0.194 349 E C 1.584 178.177 176.600 -0.013 0.000 0.996 349 E CA 1.146 57.539 56.400 -0.012 0.000 0.840 349 E CB 0.134 29.823 29.700 -0.018 0.000 0.772 349 E HN 0.336 nan 8.360 nan 0.000 0.491 350 A N -0.101 122.714 122.820 -0.009 0.000 2.021 350 A HA -0.045 4.277 4.320 0.003 0.000 0.216 350 A C 1.838 179.417 177.584 -0.009 0.000 1.163 350 A CA 0.693 52.719 52.037 -0.018 0.000 0.676 350 A CB -0.585 18.401 19.000 -0.024 0.000 0.818 350 A HN 0.518 nan 8.150 nan 0.000 0.453 351 Y N 0.873 121.109 120.300 -0.106 0.000 2.286 351 Y HA 0.058 4.606 4.550 -0.003 0.000 0.293 351 Y C 0.891 176.736 175.900 -0.092 0.000 1.124 351 Y CA 0.748 58.780 58.100 -0.113 0.000 1.178 351 Y CB 0.105 38.479 38.460 -0.143 0.000 1.010 351 Y HN 0.243 nan 8.280 nan 0.000 0.536 352 N N 0.000 118.706 118.700 0.010 0.000 1.763 352 N HA 0.000 4.742 4.740 0.003 0.000 0.220 352 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 352 N CB 0.000 38.500 38.487 0.022 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667