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 1zg7_1_C DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.683 174.700 -0.028 0.000 1.109 5 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 5 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 6 G N 2.035 110.829 108.800 -0.011 0.000 2.353 6 G HA2 0.280 4.240 3.960 -0.000 0.000 0.239 6 G HA3 0.280 4.240 3.960 -0.000 0.000 0.239 6 G C 0.028 174.928 174.900 0.001 0.000 1.295 6 G CA 0.057 45.160 45.100 0.006 0.000 0.884 6 G HN 0.834 nan 8.290 nan 0.000 0.537 7 H N 1.057 120.075 119.070 -0.087 0.000 2.732 7 H HA 0.403 4.959 4.556 -0.000 0.000 0.351 7 H C -0.521 174.699 175.328 -0.181 0.000 1.090 7 H CA 0.563 56.510 56.048 -0.168 0.000 1.431 7 H CB 1.293 30.939 29.762 -0.193 0.000 1.447 7 H HN 0.416 nan 8.280 nan 0.000 0.582 8 S N 3.988 119.222 115.700 -0.777 0.000 2.572 8 S HA 0.195 4.665 4.470 -0.000 0.000 0.274 8 S C -0.288 173.927 174.600 -0.641 0.000 1.150 8 S CA -0.672 57.243 58.200 -0.476 0.000 0.944 8 S CB 0.533 63.622 63.200 -0.184 0.000 1.071 8 S HN 0.598 nan 8.310 nan 0.000 0.479 9 Y N 1.847 121.993 120.300 -0.256 0.000 2.561 9 Y HA 0.251 4.801 4.550 -0.000 0.000 0.291 9 Y C 2.097 178.063 175.900 0.110 0.000 1.141 9 Y CA 0.320 58.380 58.100 -0.066 0.000 1.303 9 Y CB 0.388 38.844 38.460 -0.006 0.000 1.015 9 Y HN 0.583 nan 8.280 nan 0.000 0.547 10 E N 0.705 121.001 120.200 0.159 0.000 2.569 10 E HA 0.169 4.519 4.350 -0.000 0.000 0.205 10 E C -0.540 176.011 176.600 -0.082 0.000 1.006 10 E CA 0.146 56.602 56.400 0.094 0.000 0.985 10 E CB 0.134 29.921 29.700 0.144 0.000 1.060 10 E HN 0.360 nan 8.360 nan 0.000 0.460 11 K N -0.321 119.988 120.400 -0.151 0.000 2.512 11 K HA 0.337 4.657 4.320 -0.000 0.000 0.263 11 K C -1.270 175.223 176.600 -0.179 0.000 0.966 11 K CA -0.866 55.322 56.287 -0.166 0.000 0.851 11 K CB 1.509 33.967 32.500 -0.070 0.000 1.395 11 K HN -0.145 nan 8.250 nan 0.000 0.440 12 Y N 1.285 121.684 120.300 0.165 0.000 2.365 12 Y HA 0.198 4.748 4.550 -0.000 0.000 0.340 12 Y C 0.280 176.351 175.900 0.286 0.000 1.016 12 Y CA -0.559 57.689 58.100 0.247 0.000 1.196 12 Y CB 0.558 39.241 38.460 0.372 0.000 1.167 12 Y HN 0.294 nan 8.280 nan 0.000 0.509 13 N N 3.501 122.331 118.700 0.217 0.000 2.456 13 N HA 0.109 4.849 4.740 -0.000 0.000 0.288 13 N C -0.389 174.941 175.510 -0.299 0.000 1.059 13 N CA -0.627 52.384 53.050 -0.066 0.000 0.946 13 N CB 1.149 39.529 38.487 -0.178 0.000 1.150 13 N HN 0.680 nan 8.380 nan 0.000 0.479 14 N N 0.713 118.860 118.700 -0.921 0.000 2.288 14 N HA -0.067 4.672 4.740 -0.000 0.000 0.237 14 N C 1.093 176.361 175.510 -0.405 0.000 1.311 14 N CA -0.447 51.775 53.050 -1.381 0.000 0.909 14 N CB 0.898 38.491 38.487 -1.491 0.000 1.167 14 N HN 0.667 nan 8.380 nan 0.000 0.476 15 W N 0.236 121.305 121.300 -0.385 0.000 2.358 15 W HA -0.206 4.453 4.660 -0.000 0.000 0.303 15 W C 1.492 177.989 176.519 -0.037 0.000 1.208 15 W CA 1.787 59.111 57.345 -0.036 0.000 1.274 15 W CB 0.018 29.510 29.460 0.053 0.000 1.138 15 W HN 0.815 nan 8.180 nan 0.000 0.515 16 E N -0.333 119.701 120.200 -0.277 0.000 2.097 16 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 16 E C 1.943 178.346 176.600 -0.328 0.000 1.000 16 E CA 2.530 58.744 56.400 -0.311 0.000 0.804 16 E CB -0.309 29.293 29.700 -0.164 0.000 0.740 16 E HN 0.094 nan 8.360 nan 0.000 0.454 17 T N 0.920 115.313 114.554 -0.268 0.000 2.777 17 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 17 T C 1.920 176.542 174.700 -0.130 0.000 1.040 17 T CA 1.263 63.262 62.100 -0.168 0.000 1.141 17 T CB -0.145 68.635 68.868 -0.146 0.000 0.868 17 T HN 0.184 nan 8.240 nan 0.000 0.444 18 I N 0.743 121.192 120.570 -0.201 0.000 2.252 18 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 18 I C 2.868 178.811 176.117 -0.290 0.000 1.102 18 I CA 1.080 62.303 61.300 -0.129 0.000 1.385 18 I CB -0.326 37.650 38.000 -0.041 0.000 1.064 18 I HN 0.204 nan 8.210 nan 0.000 0.414 19 E N 1.273 120.976 120.200 -0.829 0.000 2.033 19 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 19 E C 2.304 178.651 176.600 -0.422 0.000 1.011 19 E CA 1.938 57.848 56.400 -0.817 0.000 0.815 19 E CB -0.138 28.992 29.700 -0.949 0.000 0.755 19 E HN 0.480 nan 8.360 nan 0.000 0.451 20 A N 0.524 123.159 122.820 -0.308 0.000 1.908 20 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 20 A C 1.970 179.442 177.584 -0.187 0.000 1.181 20 A CA 1.714 53.625 52.037 -0.209 0.000 0.627 20 A CB -1.300 17.613 19.000 -0.146 0.000 0.818 20 A HN 0.588 nan 8.150 nan 0.000 0.445 21 W N 1.894 122.984 121.300 -0.350 0.000 2.338 21 W HA -0.259 4.401 4.660 -0.000 0.000 0.304 21 W C 2.497 178.808 176.519 -0.348 0.000 1.212 21 W CA 3.212 60.308 57.345 -0.414 0.000 1.264 21 W CB -0.633 28.443 29.460 -0.639 0.000 1.142 21 W HN 0.435 nan 8.180 nan 0.000 0.512 22 T N -1.058 113.249 114.554 -0.412 0.000 2.759 22 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 22 T C 1.821 176.172 174.700 -0.582 0.000 1.042 22 T CA 1.819 63.539 62.100 -0.632 0.000 1.140 22 T CB -0.641 67.978 68.868 -0.415 0.000 0.864 22 T HN 0.342 nan 8.240 nan 0.000 0.455 23 K N 0.710 120.826 120.400 -0.474 0.000 2.025 23 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 23 K C 2.714 179.120 176.600 -0.322 0.000 1.049 23 K CA 1.203 57.272 56.287 -0.362 0.000 0.933 23 K CB -0.215 32.110 32.500 -0.291 0.000 0.714 23 K HN 0.513 nan 8.250 nan 0.000 0.438 24 Q N 0.158 119.756 119.800 -0.337 0.000 2.016 24 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 24 Q C 2.042 177.838 176.000 -0.340 0.000 0.978 24 Q CA 1.592 57.224 55.803 -0.285 0.000 0.833 24 Q CB -0.068 28.531 28.738 -0.232 0.000 0.895 24 Q HN 0.239 nan 8.270 nan 0.000 0.427 25 V N 0.418 119.999 119.914 -0.556 0.000 2.469 25 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 25 V C 1.928 177.791 176.094 -0.384 0.000 1.064 25 V CA 2.297 64.280 62.300 -0.529 0.000 1.066 25 V CB -0.423 30.841 31.823 -0.932 0.000 0.667 25 V HN 0.547 nan 8.190 nan 0.000 0.461 26 T N -1.342 112.978 114.554 -0.390 0.000 2.812 26 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 26 T C 2.041 176.627 174.700 -0.191 0.000 1.042 26 T CA 1.747 63.687 62.100 -0.267 0.000 1.140 26 T CB -0.201 68.516 68.868 -0.251 0.000 0.870 26 T HN 0.517 nan 8.240 nan 0.000 0.445 27 S N 0.728 116.316 115.700 -0.187 0.000 2.402 27 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 27 S C 1.941 176.473 174.600 -0.113 0.000 1.021 27 S CA 1.047 59.167 58.200 -0.133 0.000 0.974 27 S CB -0.216 62.908 63.200 -0.126 0.000 0.800 27 S HN 0.557 nan 8.310 nan 0.000 0.484 28 E N 0.785 120.907 120.200 -0.130 0.000 2.285 28 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 28 E C 0.061 176.608 176.600 -0.089 0.000 0.997 28 E CA 0.445 56.786 56.400 -0.099 0.000 0.845 28 E CB 0.068 29.708 29.700 -0.100 0.000 0.782 28 E HN 0.452 nan 8.360 nan 0.000 0.491 29 N N 1.105 119.738 118.700 -0.112 0.000 2.723 29 N HA 0.088 4.827 4.740 -0.000 0.000 0.290 29 N C -2.250 173.198 175.510 -0.103 0.000 1.882 29 N CA -0.733 52.256 53.050 -0.102 0.000 0.851 29 N CB 1.230 39.644 38.487 -0.121 0.000 1.234 29 N HN 0.082 nan 8.380 nan 0.000 0.491 30 P HA -0.018 nan 4.420 nan 0.000 0.234 30 P C 0.033 177.295 177.300 -0.063 0.000 1.167 30 P CA 1.003 64.061 63.100 -0.071 0.000 0.763 30 P CB 0.470 32.136 31.700 -0.057 0.000 0.835 31 D N -1.161 119.199 120.400 -0.067 0.000 2.395 31 D HA 0.137 4.776 4.640 -0.000 0.000 0.213 31 D C 1.212 177.445 176.300 -0.112 0.000 1.110 31 D CA -0.042 53.921 54.000 -0.063 0.000 0.835 31 D CB 0.693 41.473 40.800 -0.034 0.000 0.965 31 D HN 0.182 nan 8.370 nan 0.000 0.505 32 L N -0.631 120.507 121.223 -0.142 0.000 3.048 32 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 32 L C -0.537 176.236 176.870 -0.162 0.000 1.057 32 L CA 0.401 55.111 54.840 -0.217 0.000 1.073 32 L CB 1.142 43.022 42.059 -0.300 0.000 1.802 32 L HN -0.244 nan 8.230 nan 0.000 0.562 33 I N 0.267 120.757 120.570 -0.133 0.000 2.498 33 I HA 0.472 4.641 4.170 -0.000 0.000 0.290 33 I C -0.652 175.409 176.117 -0.093 0.000 1.032 33 I CA -0.521 60.709 61.300 -0.117 0.000 1.073 33 I CB 2.038 39.945 38.000 -0.156 0.000 1.251 33 I HN 0.064 nan 8.210 nan 0.000 0.426 34 S N 5.957 121.621 115.700 -0.058 0.000 2.568 34 S HA 0.725 5.194 4.470 -0.000 0.000 0.293 34 S C -0.755 173.841 174.600 -0.006 0.000 1.089 34 S CA -0.969 57.216 58.200 -0.025 0.000 0.945 34 S CB 2.845 66.053 63.200 0.014 0.000 1.077 34 S HN 0.670 nan 8.310 nan 0.000 0.485 35 R N 0.970 121.473 120.500 0.006 0.000 2.574 35 R HA 0.631 4.971 4.340 -0.000 0.000 0.288 35 R C -1.311 175.055 176.300 0.111 0.000 1.004 35 R CA -0.261 55.860 56.100 0.035 0.000 0.895 35 R CB 1.905 32.162 30.300 -0.072 0.000 1.191 35 R HN 1.044 nan 8.270 nan 0.000 0.444 36 T N -0.262 114.403 114.554 0.185 0.000 2.887 36 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 36 T C -0.784 174.083 174.700 0.277 0.000 1.087 36 T CA -0.871 61.358 62.100 0.215 0.000 1.009 36 T CB 1.948 70.934 68.868 0.197 0.000 1.203 36 T HN 0.566 nan 8.240 nan 0.000 0.518 37 A N 1.414 124.350 122.820 0.192 0.000 2.291 37 A HA 0.636 4.956 4.320 -0.000 0.000 0.311 37 A C 0.949 178.565 177.584 0.054 0.000 1.224 37 A CA -1.123 50.943 52.037 0.048 0.000 0.821 37 A CB -0.221 18.749 19.000 -0.049 0.000 1.172 37 A HN 1.093 nan 8.150 nan 0.000 0.494 38 I N 0.354 120.948 120.570 0.041 0.000 3.646 38 I HA 0.521 4.691 4.170 -0.000 0.000 0.301 38 I C 0.634 176.782 176.117 0.052 0.000 1.276 38 I CA 0.466 61.816 61.300 0.083 0.000 1.254 38 I CB -0.340 37.707 38.000 0.078 0.000 1.020 38 I HN 0.701 nan 8.210 nan 0.000 0.473 39 G N 1.038 109.838 108.800 -0.000 0.000 2.362 39 G HA2 0.272 4.232 3.960 -0.000 0.000 0.288 39 G HA3 0.272 4.232 3.960 -0.000 0.000 0.288 39 G C -0.810 174.056 174.900 -0.057 0.000 1.305 39 G CA -0.198 44.892 45.100 -0.017 0.000 0.910 39 G HN 0.349 nan 8.290 nan 0.000 0.518 40 T N -1.966 112.556 114.554 -0.052 0.000 2.907 40 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 40 T C 0.735 175.402 174.700 -0.054 0.000 1.043 40 T CA 0.446 62.506 62.100 -0.066 0.000 1.003 40 T CB 1.506 70.340 68.868 -0.058 0.000 1.084 40 T HN 1.722 nan 8.240 nan 0.000 0.483 41 T N -0.258 114.262 114.554 -0.057 0.000 2.729 41 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 41 T C 0.945 175.662 174.700 0.029 0.000 1.013 41 T CA -0.625 61.462 62.100 -0.020 0.000 0.957 41 T CB 0.062 68.905 68.868 -0.041 0.000 1.130 41 T HN 0.550 nan 8.240 nan 0.000 0.526 42 F N 0.326 120.239 119.950 -0.062 0.000 2.134 42 F HA 0.150 4.677 4.527 -0.000 0.000 0.299 42 F C 1.761 177.537 175.800 -0.040 0.000 1.097 42 F CA 1.257 59.229 58.000 -0.047 0.000 1.264 42 F CB -0.439 38.537 39.000 -0.039 0.000 1.001 42 F HN 0.374 nan 8.300 nan 0.000 0.479 43 L N 0.080 121.288 121.223 -0.025 0.000 2.627 43 L HA 0.230 4.570 4.340 -0.000 0.000 0.233 43 L C 1.639 178.445 176.870 -0.105 0.000 1.144 43 L CA 0.603 55.378 54.840 -0.109 0.000 0.892 43 L CB -0.961 41.119 42.059 0.035 0.000 1.039 43 L HN 0.484 nan 8.230 nan 0.000 0.442 44 G N -0.256 108.482 108.800 -0.104 0.000 2.143 44 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 44 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 44 G C 0.152 175.033 174.900 -0.032 0.000 0.981 44 G CA -0.265 44.791 45.100 -0.073 0.000 0.665 44 G HN 0.407 nan 8.290 nan 0.000 0.528 45 N N 0.557 119.239 118.700 -0.030 0.000 2.525 45 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 45 N C 0.096 175.571 175.510 -0.059 0.000 1.194 45 N CA -0.098 52.953 53.050 0.002 0.000 0.964 45 N CB 0.362 38.819 38.487 -0.050 0.000 1.126 45 N HN 0.442 nan 8.380 nan 0.000 0.452 46 N N 0.762 119.421 118.700 -0.068 0.000 2.470 46 N HA 0.178 4.918 4.740 -0.000 0.000 0.268 46 N C -0.191 175.079 175.510 -0.399 0.000 1.136 46 N CA -0.140 52.725 53.050 -0.308 0.000 0.961 46 N CB 0.938 39.082 38.487 -0.571 0.000 1.067 46 N HN 0.379 nan 8.380 nan 0.000 0.468 47 I N 3.934 124.339 120.570 -0.275 0.000 2.293 47 I HA 0.057 4.227 4.170 -0.000 0.000 0.299 47 I C -0.375 175.680 176.117 -0.103 0.000 1.153 47 I CA -0.262 60.953 61.300 -0.141 0.000 1.302 47 I CB -0.478 37.481 38.000 -0.068 0.000 1.460 47 I HN 0.387 nan 8.210 nan 0.000 0.552 48 Y N 5.998 126.425 120.300 0.212 0.000 2.336 48 Y HA 0.375 4.924 4.550 -0.000 0.000 0.331 48 Y C 0.018 175.993 175.900 0.125 0.000 1.211 48 Y CA -0.435 57.771 58.100 0.177 0.000 1.346 48 Y CB 0.734 39.327 38.460 0.221 0.000 1.271 48 Y HN 0.383 nan 8.280 nan 0.000 0.538 49 L N 4.284 125.667 121.223 0.266 0.000 2.439 49 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 49 L C -1.623 175.331 176.870 0.141 0.000 0.972 49 L CA -0.548 54.370 54.840 0.130 0.000 0.836 49 L CB 1.181 43.226 42.059 -0.022 0.000 1.255 49 L HN 0.521 nan 8.230 nan 0.000 0.404 50 L N 4.490 125.783 121.223 0.115 0.000 2.307 50 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 50 L C 0.075 177.007 176.870 0.102 0.000 1.051 50 L CA -0.494 54.391 54.840 0.074 0.000 0.804 50 L CB 1.284 43.359 42.059 0.027 0.000 1.197 50 L HN 0.582 nan 8.230 nan 0.000 0.431 51 K N 3.388 123.824 120.400 0.061 0.000 2.354 51 K HA 0.398 4.717 4.320 -0.000 0.000 0.257 51 K C -1.184 175.382 176.600 -0.058 0.000 1.062 51 K CA -0.504 55.756 56.287 -0.045 0.000 0.971 51 K CB 0.879 33.368 32.500 -0.018 0.000 1.305 51 K HN 0.377 nan 8.250 nan 0.000 0.449 52 V N 2.622 122.532 119.914 -0.007 0.000 2.461 52 V HA 0.702 4.822 4.120 -0.000 0.000 0.275 52 V C 0.532 176.625 176.094 -0.002 0.000 1.047 52 V CA -0.231 62.073 62.300 0.007 0.000 0.955 52 V CB 0.895 32.775 31.823 0.094 0.000 0.988 52 V HN 0.953 nan 8.190 nan 0.000 0.471 53 G N 3.536 112.277 108.800 -0.098 0.000 2.306 53 G HA2 0.061 4.021 3.960 -0.000 0.000 0.340 53 G HA3 0.061 4.021 3.960 -0.000 0.000 0.340 53 G C -0.834 173.978 174.900 -0.146 0.000 1.630 53 G CA -1.013 44.022 45.100 -0.109 0.000 0.937 53 G HN 0.784 nan 8.290 nan 0.000 0.693 54 K N 2.242 122.531 120.400 -0.184 0.000 2.405 54 K HA 0.181 4.501 4.320 -0.000 0.000 0.276 54 K C -1.824 174.756 176.600 -0.034 0.000 1.099 54 K CA -0.681 55.541 56.287 -0.108 0.000 1.120 54 K CB 0.073 32.578 32.500 0.008 0.000 0.877 54 K HN 0.172 nan 8.250 nan 0.000 0.472 55 P HA -0.011 nan 4.420 nan 0.000 0.266 55 P C -0.444 176.862 177.300 0.011 0.000 1.186 55 P CA 0.132 63.227 63.100 -0.009 0.000 0.767 55 P CB 0.830 32.525 31.700 -0.010 0.000 0.820 56 G N 1.917 110.729 108.800 0.020 0.000 2.523 56 G HA2 0.481 4.440 3.960 -0.000 0.000 0.291 56 G HA3 0.481 4.440 3.960 -0.000 0.000 0.291 56 G C -3.209 171.711 174.900 0.033 0.000 1.450 56 G CA -0.847 44.269 45.100 0.028 0.000 0.790 56 G HN 0.377 nan 8.290 nan 0.000 0.496 57 P HA 0.246 nan 4.420 nan 0.000 0.276 57 P C 0.298 177.623 177.300 0.041 0.000 1.243 57 P CA 0.087 63.209 63.100 0.036 0.000 0.768 57 P CB 1.172 32.889 31.700 0.029 0.000 0.856 58 N N 2.108 120.837 118.700 0.049 0.000 1.404 58 N HA -0.234 4.506 4.740 -0.000 0.000 0.158 58 N C -0.498 175.050 175.510 0.063 0.000 0.802 58 N CA 1.206 54.289 53.050 0.055 0.000 1.056 58 N CB -1.285 37.230 38.487 0.046 0.000 1.314 58 N HN 0.711 nan 8.380 nan 0.000 0.482 59 K N 0.031 120.467 120.400 0.061 0.000 6.650 59 K HA -0.092 4.228 4.320 -0.000 0.000 0.632 59 K C -2.724 173.925 176.600 0.081 0.000 2.550 59 K CA 0.409 56.735 56.287 0.066 0.000 1.969 59 K CB -0.574 31.963 32.500 0.063 0.000 2.515 59 K HN 0.480 nan 8.250 nan 0.000 0.176 60 P HA 0.469 nan 4.420 nan 0.000 0.289 60 P C -1.072 176.295 177.300 0.111 0.000 1.299 60 P CA -0.410 62.748 63.100 0.096 0.000 0.766 60 P CB 1.084 32.834 31.700 0.082 0.000 1.226 61 A N -0.655 122.246 122.820 0.136 0.000 2.567 61 A HA 0.812 5.132 4.320 -0.000 0.000 0.289 61 A C -1.277 176.363 177.584 0.093 0.000 1.177 61 A CA -0.710 51.413 52.037 0.144 0.000 0.694 61 A CB 1.134 20.341 19.000 0.345 0.000 1.292 61 A HN 0.429 nan 8.150 nan 0.000 0.425 62 I N 0.215 120.776 120.570 -0.015 0.000 2.586 62 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 62 I C -1.613 174.412 176.117 -0.153 0.000 1.147 62 I CA -0.057 61.129 61.300 -0.190 0.000 1.047 62 I CB 2.003 39.613 38.000 -0.649 0.000 1.244 62 I HN 0.654 nan 8.210 nan 0.000 0.429 63 F N 7.635 127.563 119.950 -0.037 0.000 2.420 63 F HA 0.675 5.202 4.527 -0.000 0.000 0.342 63 F C -0.310 175.413 175.800 -0.129 0.000 1.113 63 F CA -0.415 57.618 58.000 0.057 0.000 1.059 63 F CB 1.367 40.511 39.000 0.241 0.000 1.128 63 F HN 0.398 nan 8.300 nan 0.000 0.475 64 M N 6.579 125.903 119.600 -0.460 0.000 2.326 64 M HA 0.338 4.817 4.480 -0.000 0.000 0.292 64 M C -2.133 173.991 176.300 -0.293 0.000 1.081 64 M CA -0.467 54.667 55.300 -0.277 0.000 0.919 64 M CB 1.649 34.150 32.600 -0.165 0.000 1.634 64 M HN 0.721 nan 8.290 nan 0.000 0.451 65 D N 3.089 123.459 120.400 -0.051 0.000 2.477 65 D HA 0.763 5.402 4.640 -0.000 0.000 0.234 65 D C -1.349 174.998 176.300 0.080 0.000 1.048 65 D CA -0.455 53.602 54.000 0.097 0.000 0.959 65 D CB 2.002 43.066 40.800 0.440 0.000 1.408 65 D HN 0.667 nan 8.370 nan 0.000 0.496 66 c N -0.990 117.656 118.600 0.078 0.000 3.213 66 c HA 0.883 5.453 4.570 -0.000 0.000 0.319 66 c C 0.942 174.949 174.090 -0.139 0.000 1.386 66 c CA -0.038 56.277 56.329 -0.023 0.000 1.494 66 c CB 1.018 43.530 42.510 0.003 0.000 1.905 66 c HN 1.173 nan 8.230 nan 0.000 0.456 67 G N 0.414 108.931 108.800 -0.471 0.000 2.273 67 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.280 67 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.280 67 G C 0.225 175.044 174.900 -0.136 0.000 1.047 67 G CA 0.582 45.244 45.100 -0.730 0.000 0.869 67 G HN 0.639 nan 8.290 nan 0.000 0.502 68 F N 0.192 119.939 119.950 -0.338 0.000 2.113 68 F HA 0.139 4.666 4.527 -0.000 0.000 0.297 68 F C 1.943 177.623 175.800 -0.200 0.000 1.103 68 F CA 1.539 59.370 58.000 -0.282 0.000 1.248 68 F CB -0.039 38.678 39.000 -0.473 0.000 0.999 68 F HN 0.446 nan 8.300 nan 0.000 0.475 69 H N -1.418 117.801 119.070 0.249 0.000 2.519 69 H HA 0.439 4.995 4.556 -0.000 0.000 0.316 69 H C 0.984 176.506 175.328 0.323 0.000 1.065 69 H CA -0.235 55.951 56.048 0.229 0.000 1.264 69 H CB 1.534 31.408 29.762 0.188 0.000 1.413 69 H HN 0.147 nan 8.280 nan 0.000 0.465 70 A N 4.256 127.369 122.820 0.489 0.000 1.884 70 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 70 A C 2.284 180.277 177.584 0.682 0.000 1.197 70 A CA 2.013 54.430 52.037 0.635 0.000 0.637 70 A CB -0.452 18.927 19.000 0.632 0.000 0.827 70 A HN 0.912 nan 8.150 nan 0.000 0.450 71 R N 0.216 120.917 120.500 0.335 0.000 2.193 71 R HA -0.061 4.278 4.340 -0.000 0.000 0.229 71 R C 0.094 176.489 176.300 0.158 0.000 1.110 71 R CA 1.333 57.476 56.100 0.073 0.000 0.988 71 R CB -0.550 29.577 30.300 -0.288 0.000 0.871 71 R HN 0.557 nan 8.270 nan 0.000 0.458 72 E N 1.185 121.616 120.200 0.385 0.000 2.676 72 E HA -0.056 4.293 4.350 -0.000 0.000 0.318 72 E C -0.087 176.938 176.600 0.708 0.000 1.514 72 E CA -0.438 56.281 56.400 0.533 0.000 1.667 72 E CB -0.148 29.839 29.700 0.479 0.000 1.336 72 E HN 0.357 nan 8.360 nan 0.000 0.492 73 W N 0.397 121.855 121.300 0.264 0.000 2.305 73 W HA -0.240 4.420 4.660 -0.000 0.000 0.308 73 W C 1.889 178.617 176.519 0.349 0.000 1.226 73 W CA 0.378 57.798 57.345 0.126 0.000 1.253 73 W CB -0.814 28.391 29.460 -0.425 0.000 1.146 73 W HN 0.404 nan 8.180 nan 0.000 0.507 74 I N 0.299 121.225 120.570 0.593 0.000 2.423 74 I HA -0.288 3.881 4.170 -0.000 0.000 0.254 74 I C 2.634 179.068 176.117 0.528 0.000 1.151 74 I CA 1.981 63.652 61.300 0.619 0.000 1.421 74 I CB -0.948 37.329 38.000 0.461 0.000 1.079 74 I HN -0.065 nan 8.210 nan 0.000 0.431 75 S N -0.111 115.889 115.700 0.500 0.000 2.345 75 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 75 S C 2.101 176.894 174.600 0.321 0.000 1.031 75 S CA 1.721 60.133 58.200 0.354 0.000 0.996 75 S CB -0.486 62.830 63.200 0.194 0.000 0.882 75 S HN 0.660 nan 8.310 nan 0.000 0.445 76 H N 1.467 120.656 119.070 0.200 0.000 2.387 76 H HA 0.225 4.781 4.556 -0.000 0.000 0.299 76 H C 2.452 177.874 175.328 0.156 0.000 1.090 76 H CA 1.273 57.370 56.048 0.082 0.000 1.332 76 H CB -0.920 28.728 29.762 -0.191 0.000 1.386 76 H HN 0.506 nan 8.280 nan 0.000 0.516 77 A N 0.691 123.771 122.820 0.434 0.000 1.908 77 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 77 A C 2.184 179.967 177.584 0.331 0.000 1.181 77 A CA 1.656 53.911 52.037 0.365 0.000 0.627 77 A CB -1.034 18.241 19.000 0.458 0.000 0.818 77 A HN 0.438 nan 8.150 nan 0.000 0.445 78 F N -0.012 120.098 119.950 0.267 0.000 2.186 78 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 78 F C 2.366 178.349 175.800 0.304 0.000 1.090 78 F CA 1.304 59.456 58.000 0.254 0.000 1.307 78 F CB -0.552 38.548 39.000 0.167 0.000 1.019 78 F HN 0.281 nan 8.300 nan 0.000 0.489 79 c N 0.370 118.988 118.600 0.031 0.000 2.432 79 c HA -0.150 4.420 4.570 -0.000 0.000 0.280 79 c C 2.680 176.832 174.090 0.102 0.000 1.353 79 c CA 1.163 57.495 56.329 0.005 0.000 1.766 79 c CB -1.185 41.400 42.510 0.124 0.000 1.924 79 c HN 0.561 nan 8.230 nan 0.000 0.509 80 Q N -1.271 118.586 119.800 0.094 0.000 2.083 80 Q HA -0.168 4.171 4.340 -0.000 0.000 0.198 80 Q C 2.271 178.489 176.000 0.363 0.000 0.969 80 Q CA 1.292 57.136 55.803 0.069 0.000 0.838 80 Q CB -0.283 28.260 28.738 -0.326 0.000 0.900 80 Q HN 0.810 nan 8.270 nan 0.000 0.436 81 W N 0.808 122.140 121.300 0.053 0.000 2.338 81 W HA -0.259 4.400 4.660 -0.000 0.000 0.304 81 W C 1.840 178.229 176.519 -0.216 0.000 1.212 81 W CA 1.337 58.631 57.345 -0.086 0.000 1.264 81 W CB -0.443 28.962 29.460 -0.091 0.000 1.142 81 W HN 0.168 nan 8.180 nan 0.000 0.512 82 F N 1.169 120.965 119.950 -0.255 0.000 2.091 82 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 82 F C 2.158 177.854 175.800 -0.175 0.000 1.103 82 F CA 2.711 60.552 58.000 -0.266 0.000 1.228 82 F CB -0.800 37.971 39.000 -0.381 0.000 0.984 82 F HN -0.310 nan 8.300 nan 0.000 0.477 83 V N 1.072 121.026 119.914 0.066 0.000 2.594 83 V HA -0.260 3.859 4.120 -0.000 0.000 0.253 83 V C 2.543 178.567 176.094 -0.117 0.000 1.069 83 V CA 2.061 64.392 62.300 0.051 0.000 1.082 83 V CB -0.877 31.187 31.823 0.402 0.000 0.680 83 V HN 0.357 nan 8.190 nan 0.000 0.469 84 R N 0.058 120.370 120.500 -0.313 0.000 2.075 84 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 84 R C 2.325 178.246 176.300 -0.632 0.000 1.126 84 R CA 1.443 57.081 56.100 -0.771 0.000 0.963 84 R CB -0.082 29.143 30.300 -1.792 0.000 0.858 84 R HN 0.450 nan 8.270 nan 0.000 0.435 85 E N 0.665 120.484 120.200 -0.635 0.000 2.077 85 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 85 E C 0.492 176.868 176.600 -0.374 0.000 0.989 85 E CA 0.925 57.045 56.400 -0.467 0.000 0.800 85 E CB -0.321 29.167 29.700 -0.354 0.000 0.746 85 E HN 0.368 nan 8.360 nan 0.000 0.452 86 A N 0.652 123.188 122.820 -0.473 0.000 2.407 86 A HA 0.387 4.707 4.320 -0.000 0.000 0.248 86 A C 1.319 178.777 177.584 -0.210 0.000 1.082 86 A CA 0.534 52.367 52.037 -0.340 0.000 0.785 86 A CB 0.574 19.302 19.000 -0.454 0.000 1.020 86 A HN 0.458 nan 8.150 nan 0.000 0.489 87 V N 0.179 120.052 119.914 -0.068 0.000 0.545 87 V HA -0.330 3.790 4.120 -0.000 0.000 0.092 87 V C 1.183 177.295 176.094 0.029 0.000 2.092 87 V CA 1.968 64.260 62.300 -0.014 0.000 3.507 87 V CB -2.418 29.361 31.823 -0.073 0.000 0.799 87 V HN 2.004 nan 8.190 nan 0.000 0.833 88 L N 0.319 121.477 121.223 -0.109 0.000 2.552 88 L HA 0.514 4.854 4.340 -0.000 0.000 0.227 88 L C 1.878 178.636 176.870 -0.185 0.000 1.146 88 L CA 2.458 57.181 54.840 -0.195 0.000 0.858 88 L CB -1.211 40.681 42.059 -0.280 0.000 0.969 88 L HN 0.639 nan 8.230 nan 0.000 0.451 89 T N -2.387 112.161 114.554 -0.009 0.000 2.954 89 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 89 T C -0.069 174.738 174.700 0.179 0.000 0.983 89 T CA -0.176 61.964 62.100 0.067 0.000 0.941 89 T CB -0.096 68.743 68.868 -0.048 0.000 1.141 89 T HN 0.278 nan 8.240 nan 0.000 0.500 90 Y N 2.112 122.434 120.300 0.037 0.000 2.442 90 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 90 Y C 1.232 177.086 175.900 -0.075 0.000 1.129 90 Y CA 0.520 58.599 58.100 -0.035 0.000 1.365 90 Y CB 0.179 38.599 38.460 -0.068 0.000 1.233 90 Y HN 0.328 nan 8.280 nan 0.000 0.529 91 G N 3.991 112.325 108.800 -0.776 0.000 2.148 91 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.254 91 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.254 91 G C -0.000 174.488 174.900 -0.687 0.000 0.981 91 G CA 0.871 45.504 45.100 -0.779 0.000 0.670 91 G HN 0.777 nan 8.290 nan 0.000 0.528 92 Y N -0.915 119.243 120.300 -0.237 0.000 2.784 92 Y HA 0.387 4.937 4.550 -0.000 0.000 0.267 92 Y C 1.222 177.019 175.900 -0.170 0.000 1.117 92 Y CA 0.250 58.250 58.100 -0.166 0.000 1.231 92 Y CB 0.704 39.089 38.460 -0.124 0.000 1.441 92 Y HN 0.209 nan 8.280 nan 0.000 0.469 93 E N 1.285 121.475 120.200 -0.018 0.000 2.133 93 E HA 0.174 4.523 4.350 -0.000 0.000 0.274 93 E C 0.594 177.065 176.600 -0.215 0.000 0.930 93 E CA 0.270 56.608 56.400 -0.103 0.000 0.770 93 E CB 1.755 31.418 29.700 -0.061 0.000 1.104 93 E HN 0.352 nan 8.360 nan 0.000 0.403 94 S N 4.547 120.071 115.700 -0.295 0.000 2.387 94 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 94 S C 1.461 175.799 174.600 -0.436 0.000 1.035 94 S CA 1.127 59.106 58.200 -0.369 0.000 1.014 94 S CB -0.363 62.596 63.200 -0.400 0.000 0.836 94 S HN 0.605 nan 8.310 nan 0.000 0.466 95 H N 0.628 119.483 119.070 -0.358 0.000 2.307 95 H HA 0.150 4.706 4.556 -0.000 0.000 0.303 95 H C 2.183 176.788 175.328 -1.205 0.000 1.073 95 H CA 1.736 57.339 56.048 -0.741 0.000 1.338 95 H CB -0.723 28.701 29.762 -0.563 0.000 1.389 95 H HN 0.456 nan 8.280 nan 0.000 0.503 96 M N 0.767 120.053 119.600 -0.524 0.000 2.213 96 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 96 M C 1.957 178.210 176.300 -0.079 0.000 1.062 96 M CA 1.381 56.525 55.300 -0.259 0.000 1.105 96 M CB -0.419 32.148 32.600 -0.054 0.000 1.385 96 M HN 0.080 nan 8.290 nan 0.000 0.417 97 T N 0.882 115.345 114.554 -0.152 0.000 2.708 97 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 97 T C 1.508 176.211 174.700 0.005 0.000 1.037 97 T CA 1.867 63.891 62.100 -0.126 0.000 1.146 97 T CB -0.459 68.183 68.868 -0.377 0.000 0.865 97 T HN 0.729 nan 8.240 nan 0.000 0.435 98 E N 0.897 121.025 120.200 -0.120 0.000 2.106 98 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 98 E C 1.873 178.599 176.600 0.209 0.000 0.984 98 E CA 0.953 57.357 56.400 0.007 0.000 0.806 98 E CB -0.809 28.879 29.700 -0.021 0.000 0.750 98 E HN 0.571 nan 8.360 nan 0.000 0.458 99 F N 1.042 121.087 119.950 0.158 0.000 2.011 99 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 99 F C 2.092 178.003 175.800 0.186 0.000 1.144 99 F CA 0.259 58.368 58.000 0.182 0.000 1.185 99 F CB -0.314 38.814 39.000 0.213 0.000 0.961 99 F HN 0.004 nan 8.300 nan 0.000 0.485 100 L N 0.298 121.754 121.223 0.388 0.000 2.549 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.230 100 L C 1.685 178.661 176.870 0.177 0.000 1.162 100 L CA 1.088 56.057 54.840 0.214 0.000 0.834 100 L CB -1.063 41.009 42.059 0.022 0.000 0.947 100 L HN 0.143 nan 8.230 nan 0.000 0.452 101 N N -0.551 118.300 118.700 0.252 0.000 2.305 101 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 101 N C 1.734 177.329 175.510 0.141 0.000 1.019 101 N CA 0.889 54.059 53.050 0.200 0.000 0.869 101 N CB 0.133 38.728 38.487 0.180 0.000 1.000 101 N HN 0.300 nan 8.380 nan 0.000 0.431 102 K N -0.114 120.382 120.400 0.161 0.000 2.262 102 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 102 K C -0.235 176.439 176.600 0.122 0.000 1.049 102 K CA 0.482 56.847 56.287 0.130 0.000 0.979 102 K CB 0.278 32.859 32.500 0.135 0.000 0.773 102 K HN 0.092 nan 8.250 nan 0.000 0.474 103 L N -2.439 118.876 121.223 0.152 0.000 2.415 103 L HA 0.529 4.869 4.340 -0.000 0.000 0.256 103 L C -1.158 175.790 176.870 0.130 0.000 1.010 103 L CA -1.167 53.750 54.840 0.129 0.000 0.826 103 L CB 1.041 43.176 42.059 0.127 0.000 1.405 103 L HN -0.283 nan 8.230 nan 0.000 0.410 104 D N 0.609 121.047 120.400 0.063 0.000 2.225 104 D HA 0.429 5.068 4.640 -0.000 0.000 0.249 104 D C -1.406 174.902 176.300 0.014 0.000 1.052 104 D CA 0.456 54.444 54.000 -0.020 0.000 0.909 104 D CB 1.890 42.571 40.800 -0.198 0.000 1.186 104 D HN 0.553 nan 8.370 nan 0.000 0.431 105 F N 1.981 121.847 119.950 -0.140 0.000 2.513 105 F HA 0.227 4.753 4.527 -0.000 0.000 0.358 105 F C -0.744 174.974 175.800 -0.136 0.000 1.118 105 F CA -0.791 57.175 58.000 -0.056 0.000 1.037 105 F CB 0.621 39.692 39.000 0.118 0.000 1.276 105 F HN 0.223 nan 8.300 nan 0.000 0.446 106 Y N 4.623 124.936 120.300 0.021 0.000 2.480 106 Y HA 0.402 4.951 4.550 -0.000 0.000 0.341 106 Y C -0.092 175.628 175.900 -0.300 0.000 1.031 106 Y CA -0.507 57.518 58.100 -0.126 0.000 1.295 106 Y CB 0.770 39.117 38.460 -0.189 0.000 1.162 106 Y HN 0.128 nan 8.280 nan 0.000 0.523 107 V N 6.599 126.521 119.914 0.014 0.000 2.350 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 107 V C -0.352 175.728 176.094 -0.023 0.000 1.014 107 V CA -0.840 61.452 62.300 -0.014 0.000 0.831 107 V CB 1.476 33.392 31.823 0.156 0.000 1.000 107 V HN 0.623 nan 8.190 nan 0.000 0.433 108 L N 8.383 129.536 121.223 -0.116 0.000 2.287 108 L HA 0.388 4.728 4.340 -0.000 0.000 0.280 108 L C -1.458 175.478 176.870 0.111 0.000 1.055 108 L CA -1.847 53.007 54.840 0.023 0.000 0.863 108 L CB 1.964 44.048 42.059 0.042 0.000 1.245 108 L HN 0.419 nan 8.230 nan 0.000 0.432 109 P HA -0.153 nan 4.420 nan 0.000 0.215 109 P C -0.429 176.972 177.300 0.169 0.000 1.157 109 P CA 1.061 64.305 63.100 0.241 0.000 0.874 109 P CB 0.192 32.132 31.700 0.399 0.000 0.790 110 V N -0.715 119.315 119.914 0.192 0.000 2.532 110 V HA 0.125 4.244 4.120 -0.000 0.000 0.294 110 V C 0.694 176.791 176.094 0.005 0.000 1.036 110 V CA -0.478 61.859 62.300 0.062 0.000 0.876 110 V CB 1.705 33.593 31.823 0.109 0.000 1.012 110 V HN -0.128 nan 8.190 nan 0.000 0.432 111 L N 3.994 125.207 121.223 -0.018 0.000 2.034 111 L HA 0.293 4.633 4.340 -0.000 0.000 0.203 111 L C 1.374 178.173 176.870 -0.118 0.000 1.074 111 L CA 1.790 56.595 54.840 -0.058 0.000 0.748 111 L CB -0.229 41.755 42.059 -0.126 0.000 0.905 111 L HN 0.717 nan 8.230 nan 0.000 0.439 112 N N 0.367 119.016 118.700 -0.086 0.000 3.124 112 N HA 0.086 4.825 4.740 -0.000 0.000 0.284 112 N C 0.962 176.492 175.510 0.033 0.000 1.209 112 N CA 0.220 53.262 53.050 -0.013 0.000 1.149 112 N CB -0.373 38.157 38.487 0.072 0.000 1.434 112 N HN 0.406 nan 8.380 nan 0.000 0.529 113 I N 0.160 120.640 120.570 -0.149 0.000 2.252 113 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 113 I C 1.327 177.368 176.117 -0.127 0.000 1.102 113 I CA 0.796 61.889 61.300 -0.345 0.000 1.385 113 I CB 0.034 37.510 38.000 -0.874 0.000 1.064 113 I HN 0.273 nan 8.210 nan 0.000 0.414 114 D N 1.034 121.406 120.400 -0.047 0.000 2.097 114 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 114 D C 2.249 178.634 176.300 0.141 0.000 0.989 114 D CA 1.695 55.720 54.000 0.042 0.000 0.827 114 D CB -0.678 40.164 40.800 0.070 0.000 0.966 114 D HN 0.398 nan 8.370 nan 0.000 0.456 115 G N -0.379 108.560 108.800 0.230 0.000 2.408 115 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.217 115 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.217 115 G C 1.588 176.791 174.900 0.505 0.000 1.150 115 G CA 0.500 45.856 45.100 0.427 0.000 0.776 115 G HN 0.236 nan 8.290 nan 0.000 0.542 116 Y N 1.406 121.889 120.300 0.305 0.000 2.128 116 Y HA -0.089 4.460 4.550 -0.000 0.000 0.284 116 Y C 2.587 178.697 175.900 0.350 0.000 1.154 116 Y CA 1.132 59.424 58.100 0.319 0.000 1.149 116 Y CB -0.312 38.267 38.460 0.198 0.000 0.976 116 Y HN 0.196 nan 8.280 nan 0.000 0.505 117 I N -1.352 119.326 120.570 0.181 0.000 2.208 117 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 117 I C 2.053 178.290 176.117 0.201 0.000 1.097 117 I CA 1.680 63.050 61.300 0.116 0.000 1.363 117 I CB -0.611 37.462 38.000 0.121 0.000 1.051 117 I HN 0.187 nan 8.210 nan 0.000 0.413 118 Y N 1.781 122.134 120.300 0.089 0.000 2.274 118 Y HA -0.288 4.262 4.550 -0.000 0.000 0.290 118 Y C 2.915 178.901 175.900 0.144 0.000 1.145 118 Y CA 1.960 60.084 58.100 0.039 0.000 1.203 118 Y CB -0.490 37.878 38.460 -0.153 0.000 0.984 118 Y HN 0.326 nan 8.280 nan 0.000 0.533 119 T N -4.096 110.667 114.554 0.348 0.000 2.915 119 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 119 T C 1.602 176.460 174.700 0.265 0.000 1.071 119 T CA 1.231 63.529 62.100 0.331 0.000 1.132 119 T CB -0.732 68.472 68.868 0.561 0.000 0.878 119 T HN 0.445 nan 8.240 nan 0.000 0.479 120 W N 2.156 123.508 121.300 0.086 0.000 2.494 120 W HA 0.115 4.775 4.660 -0.000 0.000 0.286 120 W C 2.948 179.456 176.519 -0.020 0.000 1.218 120 W CA 1.241 58.606 57.345 0.034 0.000 1.313 120 W CB -0.199 29.143 29.460 -0.197 0.000 1.105 120 W HN 0.443 nan 8.180 nan 0.000 0.561 121 T N -3.443 111.190 114.554 0.132 0.000 3.010 121 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 121 T C 1.584 176.191 174.700 -0.156 0.000 1.047 121 T CA 0.755 62.856 62.100 0.001 0.000 1.140 121 T CB 0.114 68.979 68.868 -0.005 0.000 0.885 121 T HN -0.163 nan 8.240 nan 0.000 0.464 122 K N 0.207 120.379 120.400 -0.380 0.000 2.625 122 K HA 0.272 4.592 4.320 -0.000 0.000 0.202 122 K C -0.023 176.364 176.600 -0.354 0.000 1.412 122 K CA 0.052 56.044 56.287 -0.493 0.000 0.989 122 K CB 0.172 32.057 32.500 -1.025 0.000 1.682 122 K HN 0.167 nan 8.250 nan 0.000 0.496 123 N N 1.784 120.249 118.700 -0.392 0.000 2.623 123 N HA 0.101 4.841 4.740 -0.000 0.000 0.256 123 N C 0.472 176.032 175.510 0.083 0.000 1.045 123 N CA 0.060 53.088 53.050 -0.036 0.000 0.863 123 N CB 1.466 40.083 38.487 0.216 0.000 1.182 123 N HN -0.106 nan 8.380 nan 0.000 0.523 124 R N 2.967 123.454 120.500 -0.021 0.000 2.170 124 R HA 0.041 4.381 4.340 -0.000 0.000 0.242 124 R C 1.104 177.350 176.300 -0.090 0.000 1.145 124 R CA 1.657 57.682 56.100 -0.125 0.000 0.984 124 R CB -0.016 30.120 30.300 -0.274 0.000 0.869 124 R HN 0.538 nan 8.270 nan 0.000 0.455 125 M N -0.717 118.894 119.600 0.018 0.000 2.431 125 M HA 0.059 4.538 4.480 -0.000 0.000 0.237 125 M C -0.200 176.134 176.300 0.055 0.000 1.130 125 M CA -0.329 54.971 55.300 0.000 0.000 1.002 125 M CB -0.594 32.015 32.600 0.016 0.000 1.524 125 M HN 0.193 nan 8.290 nan 0.000 0.482 126 W N 2.134 123.472 121.300 0.063 0.000 2.193 126 W HA -0.049 4.611 4.660 -0.000 0.000 0.338 126 W C 1.080 177.647 176.519 0.080 0.000 1.310 126 W CA 0.855 58.274 57.345 0.124 0.000 1.243 126 W CB 0.646 30.283 29.460 0.295 0.000 1.165 126 W HN 0.314 nan 8.180 nan 0.000 0.566 127 R N 2.847 122.901 120.500 -0.742 0.000 2.320 127 R HA 0.084 4.423 4.340 -0.000 0.000 0.193 127 R C 0.538 176.702 176.300 -0.226 0.000 0.885 127 R CA 0.124 55.989 56.100 -0.391 0.000 1.085 127 R CB 0.166 30.187 30.300 -0.465 0.000 1.253 127 R HN 0.321 nan 8.270 nan 0.000 0.636 128 K N 1.028 121.103 120.400 -0.542 0.000 2.386 128 K HA 0.112 4.431 4.320 -0.000 0.000 0.249 128 K C 0.407 177.207 176.600 0.332 0.000 1.055 128 K CA 0.229 56.482 56.287 -0.057 0.000 0.930 128 K CB 0.363 32.800 32.500 -0.105 0.000 1.230 128 K HN 0.165 nan 8.250 nan 0.000 0.507 129 T N -0.967 113.751 114.554 0.274 0.000 2.715 129 T HA 0.165 4.515 4.350 -0.000 0.000 0.320 129 T C 0.788 175.653 174.700 0.274 0.000 1.046 129 T CA -0.472 61.764 62.100 0.225 0.000 0.983 129 T CB 0.471 69.374 68.868 0.058 0.000 1.183 129 T HN 0.342 nan 8.240 nan 0.000 0.522 130 R N 0.367 120.887 120.500 0.033 0.000 2.629 130 R HA 0.260 4.600 4.340 -0.000 0.000 0.386 130 R C 0.502 176.550 176.300 -0.421 0.000 1.071 130 R CA -0.225 55.777 56.100 -0.163 0.000 1.104 130 R CB -0.147 30.035 30.300 -0.197 0.000 1.370 130 R HN 0.848 nan 8.270 nan 0.000 0.574 131 S N 0.358 115.671 115.700 -0.645 0.000 2.592 131 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 131 S C 0.721 174.866 174.600 -0.758 0.000 1.326 131 S CA -0.498 56.808 58.200 -1.490 0.000 1.024 131 S CB 1.270 63.818 63.200 -1.086 0.000 0.921 131 S HN 0.250 nan 8.310 nan 0.000 0.527 132 T N 0.707 114.843 114.554 -0.696 0.000 2.828 132 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 132 T C -0.386 174.243 174.700 -0.118 0.000 1.019 132 T CA -0.899 61.070 62.100 -0.218 0.000 1.031 132 T CB 0.055 68.905 68.868 -0.029 0.000 1.001 132 T HN 0.682 nan 8.240 nan 0.000 0.531 133 N N 0.620 119.293 118.700 -0.045 0.000 2.354 133 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 133 N C -0.533 174.977 175.510 0.001 0.000 1.016 133 N CA -0.527 52.522 53.050 -0.001 0.000 0.871 133 N CB 2.015 40.494 38.487 -0.013 0.000 1.299 133 N HN 0.982 nan 8.380 nan 0.000 0.482 134 A N 0.597 123.429 122.820 0.020 0.000 2.511 134 A HA 0.453 4.772 4.320 -0.000 0.000 0.242 134 A C 1.312 178.899 177.584 0.005 0.000 1.069 134 A CA 0.856 52.903 52.037 0.017 0.000 0.763 134 A CB -0.421 18.595 19.000 0.026 0.000 1.001 134 A HN 0.974 nan 8.150 nan 0.000 0.498 135 G N 0.747 109.548 108.800 0.002 0.000 2.160 135 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.251 135 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.251 135 G C 0.335 175.225 174.900 -0.017 0.000 1.008 135 G CA 1.030 46.127 45.100 -0.005 0.000 0.724 135 G HN 2.109 nan 8.290 nan 0.000 0.514 136 T N -2.168 112.373 114.554 -0.021 0.000 2.886 136 T HA 0.564 4.914 4.350 -0.000 0.000 0.330 136 T C 1.330 176.014 174.700 -0.026 0.000 1.488 136 T CA 1.038 63.119 62.100 -0.032 0.000 1.054 136 T CB 0.817 69.649 68.868 -0.060 0.000 1.348 136 T HN 0.844 nan 8.240 nan 0.000 0.489 137 T N -0.400 114.141 114.554 -0.022 0.000 3.067 137 T HA 0.160 4.510 4.350 -0.000 0.000 0.261 137 T C 1.153 175.842 174.700 -0.017 0.000 1.110 137 T CA 0.157 62.248 62.100 -0.015 0.000 1.113 137 T CB -0.675 68.189 68.868 -0.006 0.000 0.917 137 T HN 0.615 nan 8.240 nan 0.000 0.499 138 c N 3.171 121.757 118.600 -0.023 0.000 2.642 138 c HA 0.410 4.980 4.570 -0.000 0.000 0.420 138 c C 0.575 174.663 174.090 -0.004 0.000 1.349 138 c CA -1.078 55.246 56.329 -0.007 0.000 1.821 138 c CB -1.142 41.342 42.510 -0.044 0.000 2.637 138 c HN 0.465 nan 8.230 nan 0.000 0.605 139 I N 2.924 123.529 120.570 0.058 0.000 2.493 139 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 139 I C 0.659 176.915 176.117 0.231 0.000 0.998 139 I CA 0.532 61.858 61.300 0.043 0.000 1.137 139 I CB 0.532 38.458 38.000 -0.124 0.000 1.310 139 I HN 1.026 nan 8.210 nan 0.000 0.445 140 G N 4.132 113.010 108.800 0.130 0.000 2.705 140 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 140 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 140 G C -0.599 174.447 174.900 0.243 0.000 1.285 140 G CA -0.883 44.344 45.100 0.213 0.000 0.800 140 G HN 0.689 nan 8.290 nan 0.000 0.611 141 T N 1.416 116.070 114.554 0.165 0.000 2.863 141 T HA 0.508 4.857 4.350 -0.000 0.000 0.285 141 T C -0.416 174.332 174.700 0.080 0.000 1.009 141 T CA -0.371 61.797 62.100 0.114 0.000 0.989 141 T CB 1.824 70.665 68.868 -0.046 0.000 1.004 141 T HN 0.749 nan 8.240 nan 0.000 0.455 142 D N 3.131 123.576 120.400 0.075 0.000 2.338 142 D HA 0.185 4.824 4.640 -0.000 0.000 0.255 142 D C -1.526 174.889 176.300 0.192 0.000 1.237 142 D CA -2.150 51.934 54.000 0.141 0.000 0.883 142 D CB 1.555 42.423 40.800 0.113 0.000 1.087 142 D HN 0.078 nan 8.370 nan 0.000 0.485 143 P HA -0.096 nan 4.420 nan 0.000 0.218 143 P C 0.679 178.268 177.300 0.481 0.000 1.148 143 P CA 0.759 63.962 63.100 0.171 0.000 0.822 143 P CB 0.254 31.918 31.700 -0.061 0.000 0.784 144 N N -0.727 118.376 118.700 0.672 0.000 2.362 144 N HA 0.011 4.750 4.740 -0.000 0.000 0.204 144 N C 0.765 176.527 175.510 0.420 0.000 1.166 144 N CA 0.202 53.648 53.050 0.660 0.000 0.831 144 N CB -0.217 38.601 38.487 0.552 0.000 1.008 144 N HN -0.157 nan 8.380 nan 0.000 0.472 145 R N -1.106 119.592 120.500 0.329 0.000 2.549 145 R HA 0.227 4.566 4.340 -0.000 0.000 0.361 145 R C 0.333 176.760 176.300 0.212 0.000 0.969 145 R CA -0.083 56.130 56.100 0.189 0.000 1.158 145 R CB -0.379 29.967 30.300 0.076 0.000 1.456 145 R HN 0.251 nan 8.270 nan 0.000 0.540 146 N N -0.067 118.779 118.700 0.244 0.000 2.236 146 N HA 0.125 4.865 4.740 -0.000 0.000 0.196 146 N C -0.557 174.916 175.510 -0.061 0.000 1.114 146 N CA -0.042 53.089 53.050 0.135 0.000 0.859 146 N CB 0.448 38.877 38.487 -0.097 0.000 0.982 146 N HN -0.107 nan 8.380 nan 0.000 0.493 147 F N 0.847 120.875 119.950 0.130 0.000 2.370 147 F HA 0.138 4.665 4.527 -0.000 0.000 0.324 147 F C 1.031 176.861 175.800 0.050 0.000 1.116 147 F CA -0.622 57.349 58.000 -0.049 0.000 1.123 147 F CB 0.715 39.678 39.000 -0.063 0.000 1.238 147 F HN -0.132 nan 8.300 nan 0.000 0.536 148 D N 2.085 122.518 120.400 0.055 0.000 2.767 148 D HA 0.326 4.965 4.640 -0.000 0.000 0.231 148 D C -0.767 175.703 176.300 0.284 0.000 1.105 148 D CA 0.278 54.354 54.000 0.128 0.000 1.024 148 D CB -0.398 40.429 40.800 0.045 0.000 1.123 148 D HN 0.505 nan 8.370 nan 0.000 0.470 149 A N 0.837 123.777 122.820 0.201 0.000 2.763 149 A HA 0.584 4.903 4.320 -0.000 0.000 0.325 149 A C 1.020 178.319 177.584 -0.475 0.000 1.209 149 A CA -0.305 51.698 52.037 -0.057 0.000 0.764 149 A CB 0.381 19.482 19.000 0.167 0.000 1.120 149 A HN 0.360 nan 8.150 nan 0.000 0.463 150 G N 0.720 109.208 108.800 -0.520 0.000 2.305 150 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 150 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 150 G C 0.237 175.052 174.900 -0.142 0.000 1.036 150 G CA 0.403 45.237 45.100 -0.443 0.000 0.887 150 G HN 1.620 nan 8.290 nan 0.000 0.505 151 W N -0.861 120.345 121.300 -0.155 0.000 2.589 151 W HA 0.173 4.833 4.660 -0.000 0.000 0.350 151 W C 1.403 177.886 176.519 -0.061 0.000 1.201 151 W CA 0.944 58.237 57.345 -0.085 0.000 1.225 151 W CB -0.428 28.984 29.460 -0.080 0.000 1.226 151 W HN 1.062 nan 8.180 nan 0.000 0.578 152 c N 4.564 122.646 118.600 -0.863 0.000 4.297 152 c HA -0.343 4.226 4.570 -0.000 0.000 0.290 152 c C 2.229 176.071 174.090 -0.413 0.000 1.444 152 c CA 2.015 57.841 56.329 -0.839 0.000 1.982 152 c CB -2.438 39.167 42.510 -1.509 0.000 1.276 152 c HN 0.928 nan 8.230 nan 0.000 0.797 153 T N -3.732 110.680 114.554 -0.237 0.000 2.857 153 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 153 T C 0.738 175.384 174.700 -0.091 0.000 1.048 153 T CA 1.961 63.989 62.100 -0.121 0.000 1.139 153 T CB 0.087 68.926 68.868 -0.048 0.000 0.874 153 T HN 0.996 nan 8.240 nan 0.000 0.455 154 T N -1.336 113.171 114.554 -0.079 0.000 2.840 154 T HA 0.483 4.833 4.350 -0.000 0.000 0.317 154 T C 0.415 175.093 174.700 -0.037 0.000 1.401 154 T CA 0.317 62.384 62.100 -0.055 0.000 1.028 154 T CB 1.006 69.858 68.868 -0.027 0.000 1.317 154 T HN 0.941 nan 8.240 nan 0.000 0.495 155 G N 1.013 109.781 108.800 -0.053 0.000 2.258 155 G HA2 0.177 4.136 3.960 -0.000 0.000 0.274 155 G HA3 0.177 4.136 3.960 -0.000 0.000 0.274 155 G C 0.176 175.078 174.900 0.003 0.000 1.021 155 G CA 0.442 45.525 45.100 -0.027 0.000 0.798 155 G HN 1.421 nan 8.290 nan 0.000 0.507 156 A N -1.220 121.563 122.820 -0.061 0.000 2.486 156 A HA 0.876 5.195 4.320 -0.000 0.000 0.300 156 A C -0.027 177.511 177.584 -0.077 0.000 1.048 156 A CA 0.580 52.576 52.037 -0.069 0.000 0.696 156 A CB 1.585 20.497 19.000 -0.147 0.000 1.278 156 A HN 1.452 nan 8.150 nan 0.000 0.405 157 S N -0.188 115.501 115.700 -0.019 0.000 2.610 157 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 157 S C 1.259 175.919 174.600 0.101 0.000 1.274 157 S CA 0.386 58.597 58.200 0.019 0.000 1.023 157 S CB 0.705 63.927 63.200 0.036 0.000 0.962 157 S HN 1.361 nan 8.310 nan 0.000 0.523 158 T N -0.086 114.512 114.554 0.073 0.000 3.086 158 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 158 T C 0.053 174.821 174.700 0.112 0.000 1.074 158 T CA -0.274 61.912 62.100 0.144 0.000 0.988 158 T CB -0.096 68.794 68.868 0.037 0.000 0.988 158 T HN 0.478 nan 8.240 nan 0.000 0.530 159 D N 2.213 122.610 120.400 -0.004 0.000 2.317 159 D HA 0.313 4.952 4.640 -0.000 0.000 0.234 159 D C -1.871 174.140 176.300 -0.481 0.000 1.112 159 D CA -2.557 51.330 54.000 -0.189 0.000 0.840 159 D CB 2.142 42.877 40.800 -0.108 0.000 1.078 159 D HN -0.063 nan 8.370 nan 0.000 0.486 160 P HA -0.087 nan 4.420 nan 0.000 0.219 160 P C 1.069 178.131 177.300 -0.396 0.000 1.146 160 P CA 0.809 63.247 63.100 -1.103 0.000 0.808 160 P CB 0.223 31.508 31.700 -0.692 0.000 0.779 161 c N -1.415 117.039 118.600 -0.242 0.000 2.511 161 c HA 0.068 4.638 4.570 -0.000 0.000 0.277 161 c C 0.806 174.852 174.090 -0.073 0.000 1.451 161 c CA -0.031 56.235 56.329 -0.105 0.000 1.735 161 c CB -1.732 40.732 42.510 -0.076 0.000 1.704 161 c HN 0.216 nan 8.230 nan 0.000 0.571 162 D N 0.445 120.795 120.400 -0.082 0.000 2.277 162 D HA 0.156 4.796 4.640 -0.000 0.000 0.250 162 D C 1.002 177.274 176.300 -0.046 0.000 1.032 162 D CA -0.402 53.569 54.000 -0.049 0.000 0.947 162 D CB 0.538 41.320 40.800 -0.030 0.000 1.159 162 D HN 0.080 nan 8.370 nan 0.000 0.460 163 E N -0.233 119.914 120.200 -0.087 0.000 2.268 163 E HA -0.076 4.273 4.350 -0.000 0.000 0.195 163 E C 1.099 177.645 176.600 -0.090 0.000 0.995 163 E CA 0.936 57.245 56.400 -0.152 0.000 0.836 163 E CB -0.101 29.488 29.700 -0.184 0.000 0.763 163 E HN 0.533 nan 8.360 nan 0.000 0.491 164 T N -2.037 112.506 114.554 -0.019 0.000 3.214 164 T HA 0.040 4.390 4.350 -0.000 0.000 0.264 164 T C 0.329 175.074 174.700 0.075 0.000 1.012 164 T CA -0.696 61.415 62.100 0.018 0.000 0.901 164 T CB -0.664 68.214 68.868 0.017 0.000 1.070 164 T HN -0.062 nan 8.240 nan 0.000 0.561 165 Y N 2.542 122.817 120.300 -0.042 0.000 2.805 165 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 165 Y C 1.603 177.507 175.900 0.007 0.000 1.241 165 Y CA -1.468 56.617 58.100 -0.026 0.000 1.546 165 Y CB 0.156 38.606 38.460 -0.015 0.000 1.248 165 Y HN 0.536 nan 8.280 nan 0.000 0.559 166 c N 4.303 122.710 118.600 -0.321 0.000 2.522 166 c HA 0.580 5.150 4.570 -0.000 0.000 0.271 166 c C 1.158 175.063 174.090 -0.308 0.000 1.425 166 c CA 0.016 56.147 56.329 -0.330 0.000 1.751 166 c CB -1.649 40.552 42.510 -0.515 0.000 1.775 166 c HN 1.444 nan 8.230 nan 0.000 0.557 167 G N 0.813 108.909 108.800 -1.173 0.000 2.712 167 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.683 167 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.683 167 G C 0.456 175.274 174.900 -0.137 0.000 1.320 167 G CA 0.252 44.907 45.100 -0.740 0.000 0.847 167 G HN 1.181 nan 8.290 nan 0.000 0.553 168 S N -0.605 115.102 115.700 0.011 0.000 2.522 168 S HA 0.570 5.040 4.470 -0.000 0.000 0.227 168 S C 1.061 175.643 174.600 -0.030 0.000 0.986 168 S CA 1.712 59.981 58.200 0.114 0.000 0.929 168 S CB 0.083 63.327 63.200 0.073 0.000 0.769 168 S HN 2.514 nan 8.310 nan 0.000 0.529 169 A N 0.000 122.604 122.820 -0.360 0.000 2.549 169 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 169 A C -0.724 176.030 177.584 -1.383 0.000 1.034 169 A CA -0.552 50.801 52.037 -1.140 0.000 0.655 169 A CB -0.091 18.540 19.000 -0.614 0.000 1.299 169 A HN 1.006 nan 8.150 nan 0.000 0.427 170 A N 0.345 122.009 122.820 -1.927 0.000 2.520 170 A HA 0.529 4.848 4.320 -0.000 0.000 0.245 170 A C 0.682 177.847 177.584 -0.698 0.000 1.072 170 A CA 1.180 52.451 52.037 -1.276 0.000 0.761 170 A CB -0.740 17.726 19.000 -0.889 0.000 1.004 170 A HN 1.515 nan 8.150 nan 0.000 0.499 171 E N 0.875 120.724 120.200 -0.585 0.000 3.181 171 E HA -0.236 4.114 4.350 -0.000 0.000 0.293 171 E C 1.207 177.584 176.600 -0.372 0.000 0.936 171 E CA 0.759 56.852 56.400 -0.511 0.000 0.975 171 E CB -1.951 27.472 29.700 -0.462 0.000 1.496 171 E HN 1.054 nan 8.360 nan 0.000 0.429 172 S N -0.504 114.988 115.700 -0.347 0.000 2.419 172 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 172 S C 0.842 175.336 174.600 -0.176 0.000 1.016 172 S CA 0.686 58.743 58.200 -0.238 0.000 0.974 172 S CB 0.160 63.236 63.200 -0.208 0.000 0.786 172 S HN 0.181 nan 8.310 nan 0.000 0.492 173 E N 1.665 121.741 120.200 -0.207 0.000 2.313 173 E HA 0.289 4.638 4.350 -0.000 0.000 0.276 173 E C 0.574 177.084 176.600 -0.150 0.000 1.031 173 E CA -0.217 56.090 56.400 -0.155 0.000 0.857 173 E CB 0.853 30.450 29.700 -0.171 0.000 1.040 173 E HN 0.356 nan 8.360 nan 0.000 0.408 174 K N 1.820 122.177 120.400 -0.072 0.000 2.097 174 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 174 K C 1.475 178.020 176.600 -0.093 0.000 1.049 174 K CA 1.433 57.682 56.287 -0.063 0.000 0.933 174 K CB 0.138 32.633 32.500 -0.008 0.000 0.717 174 K HN 0.335 nan 8.250 nan 0.000 0.442 175 E N -0.176 119.962 120.200 -0.103 0.000 2.051 175 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 175 E C 2.106 178.610 176.600 -0.160 0.000 0.991 175 E CA 1.968 58.296 56.400 -0.121 0.000 0.799 175 E CB -0.405 29.213 29.700 -0.137 0.000 0.748 175 E HN 0.442 nan 8.360 nan 0.000 0.449 176 T N -0.590 113.800 114.554 -0.274 0.000 2.857 176 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 176 T C 1.861 176.304 174.700 -0.428 0.000 1.048 176 T CA 1.314 63.133 62.100 -0.468 0.000 1.139 176 T CB -0.115 68.223 68.868 -0.882 0.000 0.874 176 T HN -0.041 nan 8.240 nan 0.000 0.455 177 K N 2.553 122.760 120.400 -0.322 0.000 2.057 177 K HA 0.232 4.551 4.320 -0.000 0.000 0.206 177 K C 2.426 178.954 176.600 -0.119 0.000 1.050 177 K CA 1.536 57.679 56.287 -0.239 0.000 0.935 177 K CB -1.123 31.264 32.500 -0.188 0.000 0.715 177 K HN 0.371 nan 8.250 nan 0.000 0.439 178 A N 0.766 123.543 122.820 -0.072 0.000 1.902 178 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 178 A C 2.153 179.783 177.584 0.075 0.000 1.181 178 A CA 1.633 53.675 52.037 0.008 0.000 0.623 178 A CB -0.793 18.209 19.000 0.002 0.000 0.818 178 A HN 0.377 nan 8.150 nan 0.000 0.443 179 L N -0.181 121.082 121.223 0.067 0.000 1.994 179 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 179 L C 2.706 179.664 176.870 0.146 0.000 1.071 179 L CA 2.293 57.226 54.840 0.155 0.000 0.745 179 L CB -1.017 41.200 42.059 0.264 0.000 0.892 179 L HN 0.344 nan 8.230 nan 0.000 0.431 180 A N -0.715 122.126 122.820 0.035 0.000 1.883 180 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 180 A C 2.028 179.686 177.584 0.122 0.000 1.186 180 A CA 2.069 54.032 52.037 -0.123 0.000 0.624 180 A CB -1.017 17.692 19.000 -0.484 0.000 0.822 180 A HN 0.547 nan 8.150 nan 0.000 0.444 181 D N -1.272 119.166 120.400 0.063 0.000 2.104 181 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 181 D C 1.624 177.980 176.300 0.094 0.000 0.994 181 D CA 1.362 55.407 54.000 0.075 0.000 0.830 181 D CB -0.450 40.377 40.800 0.045 0.000 0.959 181 D HN 0.487 nan 8.370 nan 0.000 0.452 182 F N 0.998 120.960 119.950 0.020 0.000 2.102 182 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 182 F C 2.197 177.979 175.800 -0.030 0.000 1.105 182 F CA 1.196 59.196 58.000 -0.001 0.000 1.239 182 F CB -0.213 38.792 39.000 0.008 0.000 0.991 182 F HN -0.118 nan 8.300 nan 0.000 0.474 183 I N 0.124 120.775 120.570 0.134 0.000 2.286 183 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 183 I C 2.475 178.571 176.117 -0.035 0.000 1.115 183 I CA 1.301 62.617 61.300 0.028 0.000 1.392 183 I CB -0.396 37.672 38.000 0.112 0.000 1.065 183 I HN 0.100 nan 8.210 nan 0.000 0.418 184 R N 0.368 120.907 120.500 0.065 0.000 2.115 184 R HA -0.082 4.257 4.340 -0.000 0.000 0.230 184 R C 1.758 178.014 176.300 -0.072 0.000 1.111 184 R CA 1.009 57.125 56.100 0.027 0.000 0.976 184 R CB -0.222 30.142 30.300 0.108 0.000 0.870 184 R HN 0.386 nan 8.270 nan 0.000 0.445 185 N N 0.512 119.120 118.700 -0.154 0.000 2.463 185 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 185 N C -0.423 174.939 175.510 -0.247 0.000 1.078 185 N CA 0.606 53.541 53.050 -0.191 0.000 0.902 185 N CB 0.252 38.615 38.487 -0.205 0.000 0.970 185 N HN 0.206 nan 8.380 nan 0.000 0.451 186 N N 0.309 118.821 118.700 -0.313 0.000 2.617 186 N HA 0.016 4.756 4.740 -0.000 0.000 0.263 186 N C 0.255 175.703 175.510 -0.103 0.000 1.074 186 N CA 0.035 52.946 53.050 -0.233 0.000 0.841 186 N CB 1.568 39.814 38.487 -0.402 0.000 1.221 186 N HN -0.041 nan 8.380 nan 0.000 0.529 187 S N -0.069 115.618 115.700 -0.021 0.000 2.641 187 S HA -0.315 4.155 4.470 -0.000 0.000 0.360 187 S C 1.245 175.866 174.600 0.034 0.000 1.255 187 S CA 2.024 60.224 58.200 0.001 0.000 1.048 187 S CB -0.779 62.419 63.200 -0.002 0.000 1.021 187 S HN 0.511 nan 8.310 nan 0.000 0.727 188 S N 0.603 116.339 115.700 0.059 0.000 2.545 188 S HA 0.426 4.896 4.470 -0.000 0.000 0.232 188 S C 0.657 175.341 174.600 0.140 0.000 1.070 188 S CA 0.011 58.274 58.200 0.105 0.000 0.923 188 S CB 0.029 63.316 63.200 0.145 0.000 0.806 188 S HN 0.585 nan 8.310 nan 0.000 0.506 189 I N 2.902 123.560 120.570 0.148 0.000 2.533 189 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 189 I C 0.922 177.123 176.117 0.140 0.000 1.109 189 I CA 0.154 61.567 61.300 0.187 0.000 1.412 189 I CB 0.597 38.721 38.000 0.206 0.000 1.396 189 I HN -0.006 nan 8.210 nan 0.000 0.543 190 K N 5.080 125.578 120.400 0.163 0.000 2.440 190 K HA 0.466 4.786 4.320 -0.000 0.000 0.207 190 K C -0.163 176.601 176.600 0.273 0.000 1.112 190 K CA 0.051 56.449 56.287 0.186 0.000 1.036 190 K CB 1.366 33.968 32.500 0.170 0.000 0.935 190 K HN 0.659 nan 8.250 nan 0.000 0.564 191 A N 0.773 123.739 122.820 0.243 0.000 2.520 191 A HA 0.589 4.909 4.320 -0.000 0.000 0.298 191 A C -2.106 175.665 177.584 0.311 0.000 1.051 191 A CA -0.628 51.590 52.037 0.302 0.000 0.690 191 A CB 1.207 20.336 19.000 0.216 0.000 1.281 191 A HN 0.164 nan 8.150 nan 0.000 0.402 192 Y N 2.352 122.797 120.300 0.241 0.000 2.326 192 Y HA 0.704 5.254 4.550 -0.000 0.000 0.329 192 Y C -1.556 174.520 175.900 0.293 0.000 0.973 192 Y CA -0.800 57.450 58.100 0.249 0.000 1.162 192 Y CB 1.269 39.828 38.460 0.166 0.000 1.147 192 Y HN 0.607 nan 8.280 nan 0.000 0.456 193 L N 5.754 126.798 121.223 -0.298 0.000 2.362 193 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 193 L C -0.420 176.238 176.870 -0.352 0.000 0.998 193 L CA -0.809 53.957 54.840 -0.123 0.000 0.820 193 L CB 2.352 44.389 42.059 -0.035 0.000 1.270 193 L HN 0.628 nan 8.230 nan 0.000 0.415 194 T N 4.177 118.654 114.554 -0.129 0.000 2.840 194 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 194 T C -0.574 174.221 174.700 0.157 0.000 0.991 194 T CA -0.510 61.545 62.100 -0.075 0.000 0.964 194 T CB 0.496 69.309 68.868 -0.091 0.000 0.954 194 T HN 0.232 nan 8.240 nan 0.000 0.438 195 I N 6.176 126.787 120.570 0.069 0.000 2.365 195 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 195 I C 0.800 176.941 176.117 0.040 0.000 1.004 195 I CA -0.428 60.946 61.300 0.124 0.000 1.311 195 I CB 0.565 38.623 38.000 0.096 0.000 1.401 195 I HN 0.713 nan 8.210 nan 0.000 0.491 196 H N 3.186 122.350 119.070 0.157 0.000 3.043 196 H HA 0.716 5.271 4.556 -0.000 0.000 0.302 196 H C -0.493 174.983 175.328 0.247 0.000 1.506 196 H CA -0.634 55.529 56.048 0.191 0.000 1.282 196 H CB 2.481 32.337 29.762 0.157 0.000 1.914 196 H HN 0.629 nan 8.280 nan 0.000 0.625 197 S N -0.147 115.817 115.700 0.440 0.000 2.565 197 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 197 S C -1.716 173.150 174.600 0.442 0.000 1.144 197 S CA -0.889 57.551 58.200 0.399 0.000 0.849 197 S CB 1.013 64.480 63.200 0.444 0.000 1.103 197 S HN 0.634 nan 8.310 nan 0.000 0.455 198 Y N -0.180 120.192 120.300 0.121 0.000 2.730 198 Y HA 0.950 5.500 4.550 -0.000 0.000 0.325 198 Y C 1.094 176.951 175.900 -0.072 0.000 1.132 198 Y CA -0.480 57.615 58.100 -0.007 0.000 1.206 198 Y CB 1.020 39.398 38.460 -0.137 0.000 1.390 198 Y HN 0.849 nan 8.280 nan 0.000 0.555 199 S N -2.208 113.551 115.700 0.098 0.000 2.832 199 S HA -0.135 4.335 4.470 -0.000 0.000 0.169 199 S C -0.868 173.625 174.600 -0.180 0.000 0.687 199 S CA 0.200 58.361 58.200 -0.065 0.000 1.185 199 S CB -0.945 62.133 63.200 -0.204 0.000 0.769 199 S HN 0.826 nan 8.310 nan 0.000 0.574 200 Q N 0.425 120.000 119.800 -0.375 0.000 2.418 200 Q HA -0.096 4.244 4.340 -0.000 0.000 0.340 200 Q C -0.795 174.570 176.000 -1.058 0.000 1.428 200 Q CA 1.205 56.365 55.803 -1.071 0.000 0.874 200 Q CB -1.390 27.066 28.738 -0.470 0.000 1.094 200 Q HN 0.667 nan 8.270 nan 0.000 0.334 201 M N 1.190 120.245 119.600 -0.908 0.000 2.682 201 M HA 0.634 5.114 4.480 -0.000 0.000 0.272 201 M C -1.076 175.101 176.300 -0.205 0.000 1.232 201 M CA -0.753 54.324 55.300 -0.373 0.000 0.849 201 M CB 2.201 34.660 32.600 -0.234 0.000 1.695 201 M HN 0.246 nan 8.290 nan 0.000 0.481 202 I N 3.053 123.574 120.570 -0.083 0.000 2.499 202 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 202 I C -1.453 174.663 176.117 -0.001 0.000 1.048 202 I CA -0.860 60.332 61.300 -0.181 0.000 1.062 202 I CB 1.991 39.814 38.000 -0.295 0.000 1.238 202 I HN 0.360 nan 8.210 nan 0.000 0.426 203 L N 6.529 127.746 121.223 -0.011 0.000 2.354 203 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 203 L C -0.686 176.181 176.870 -0.005 0.000 1.008 203 L CA -0.872 53.919 54.840 -0.082 0.000 0.819 203 L CB 1.540 43.485 42.059 -0.190 0.000 1.339 203 L HN 0.532 nan 8.230 nan 0.000 0.420 204 Y N -0.734 119.473 120.300 -0.155 0.000 2.634 204 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 204 Y C -2.770 172.885 175.900 -0.407 0.000 1.058 204 Y CA -3.245 54.613 58.100 -0.404 0.000 1.081 204 Y CB 0.212 38.313 38.460 -0.599 0.000 1.295 204 Y HN 0.344 nan 8.280 nan 0.000 0.487 205 P HA 0.047 nan 4.420 nan 0.000 0.268 205 P C -1.426 175.489 177.300 -0.642 0.000 1.208 205 P CA 0.525 63.208 63.100 -0.696 0.000 0.777 205 P CB 0.242 31.188 31.700 -1.257 0.000 0.875 206 Y N -0.350 119.742 120.300 -0.346 0.000 2.496 206 Y HA 0.333 4.882 4.550 -0.000 0.000 0.331 206 Y C 1.607 177.295 175.900 -0.352 0.000 1.140 206 Y CA 0.176 58.047 58.100 -0.382 0.000 1.166 206 Y CB 1.631 39.763 38.460 -0.546 0.000 1.249 206 Y HN 0.251 nan 8.280 nan 0.000 0.479 207 S N -0.199 115.440 115.700 -0.102 0.000 2.564 207 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 207 S C 1.339 175.884 174.600 -0.091 0.000 1.067 207 S CA 0.004 58.127 58.200 -0.128 0.000 0.908 207 S CB -0.084 63.060 63.200 -0.093 0.000 0.809 207 S HN 0.784 nan 8.310 nan 0.000 0.491 208 Y N 1.349 121.638 120.300 -0.017 0.000 2.561 208 Y HA 0.404 4.954 4.550 -0.000 0.000 0.291 208 Y C 0.316 176.142 175.900 -0.122 0.000 1.141 208 Y CA 0.142 58.212 58.100 -0.050 0.000 1.303 208 Y CB 0.024 38.487 38.460 0.006 0.000 1.015 208 Y HN 0.024 nan 8.280 nan 0.000 0.547 209 D N -1.427 118.689 120.400 -0.474 0.000 2.602 209 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 209 D C -0.739 175.345 176.300 -0.360 0.000 1.209 209 D CA -0.801 52.961 54.000 -0.397 0.000 0.831 209 D CB 1.074 41.581 40.800 -0.488 0.000 1.478 209 D HN 0.064 nan 8.370 nan 0.000 0.438 210 Y N 0.833 121.061 120.300 -0.119 0.000 2.578 210 Y HA -0.043 4.507 4.550 -0.000 0.000 0.297 210 Y C 1.255 177.109 175.900 -0.076 0.000 1.176 210 Y CA 0.208 58.258 58.100 -0.083 0.000 1.315 210 Y CB 0.255 38.682 38.460 -0.055 0.000 1.031 210 Y HN 0.114 nan 8.280 nan 0.000 0.524 211 K N 0.822 121.221 120.400 -0.001 0.000 2.295 211 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 211 K C -0.795 175.879 176.600 0.124 0.000 1.011 211 K CA -0.259 56.029 56.287 0.002 0.000 0.953 211 K CB 0.893 33.322 32.500 -0.119 0.000 0.956 211 K HN 0.106 nan 8.250 nan 0.000 0.477 212 L N 2.743 124.040 121.223 0.124 0.000 2.334 212 L HA 0.403 4.742 4.340 -0.000 0.000 0.275 212 L C -2.110 174.839 176.870 0.132 0.000 1.036 212 L CA -2.699 52.210 54.840 0.115 0.000 0.807 212 L CB 1.493 43.591 42.059 0.065 0.000 1.231 212 L HN 0.596 nan 8.230 nan 0.000 0.438 213 P HA -0.007 nan 4.420 nan 0.000 0.269 213 P C 0.356 177.663 177.300 0.012 0.000 1.215 213 P CA -0.235 62.768 63.100 -0.162 0.000 0.780 213 P CB 0.583 31.851 31.700 -0.721 0.000 0.898 214 E N 1.915 122.189 120.200 0.124 0.000 2.219 214 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 214 E C 0.530 177.154 176.600 0.039 0.000 0.998 214 E CA 1.123 57.579 56.400 0.093 0.000 0.818 214 E CB -0.105 29.663 29.700 0.114 0.000 0.741 214 E HN 0.421 nan 8.360 nan 0.000 0.477 215 N N 0.117 118.823 118.700 0.010 0.000 2.467 215 N HA -0.037 4.703 4.740 -0.000 0.000 0.278 215 N C 0.156 175.595 175.510 -0.117 0.000 1.306 215 N CA 0.251 53.274 53.050 -0.046 0.000 0.905 215 N CB -0.543 37.903 38.487 -0.069 0.000 1.236 215 N HN 0.208 nan 8.380 nan 0.000 0.509 216 N N 0.606 119.245 118.700 -0.101 0.000 2.205 216 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 216 N C 1.562 176.990 175.510 -0.138 0.000 1.015 216 N CA 1.438 54.414 53.050 -0.123 0.000 0.862 216 N CB -0.176 38.319 38.487 0.013 0.000 0.986 216 N HN 0.242 nan 8.380 nan 0.000 0.429 217 A N 0.516 123.296 122.820 -0.066 0.000 1.930 217 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 217 A C 2.218 179.763 177.584 -0.066 0.000 1.175 217 A CA 1.427 53.440 52.037 -0.040 0.000 0.627 217 A CB -0.790 18.210 19.000 -0.001 0.000 0.815 217 A HN 0.568 nan 8.150 nan 0.000 0.443 218 E N 0.109 120.270 120.200 -0.066 0.000 2.015 218 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 218 E C 1.949 178.470 176.600 -0.132 0.000 0.991 218 E CA 1.173 57.551 56.400 -0.036 0.000 0.802 218 E CB -0.280 29.432 29.700 0.021 0.000 0.759 218 E HN 0.570 nan 8.360 nan 0.000 0.447 219 L N 1.365 122.444 121.223 -0.239 0.000 2.042 219 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 219 L C 2.785 179.310 176.870 -0.574 0.000 1.076 219 L CA 1.415 56.018 54.840 -0.395 0.000 0.749 219 L CB -0.812 40.809 42.059 -0.731 0.000 0.893 219 L HN 0.381 nan 8.230 nan 0.000 0.432 220 N N 0.203 118.558 118.700 -0.575 0.000 2.188 220 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 220 N C 1.554 176.994 175.510 -0.117 0.000 1.018 220 N CA 1.168 54.069 53.050 -0.248 0.000 0.858 220 N CB 0.037 38.544 38.487 0.033 0.000 0.989 220 N HN 0.365 nan 8.380 nan 0.000 0.426 221 N N 1.480 120.101 118.700 -0.132 0.000 2.142 221 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 221 N C 1.915 177.284 175.510 -0.236 0.000 1.023 221 N CA 0.290 53.266 53.050 -0.123 0.000 0.852 221 N CB -0.493 37.963 38.487 -0.051 0.000 0.998 221 N HN 0.297 nan 8.380 nan 0.000 0.424 222 L N 0.909 121.968 121.223 -0.274 0.000 2.012 222 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 222 L C 2.209 178.802 176.870 -0.461 0.000 1.073 222 L CA 1.428 56.042 54.840 -0.376 0.000 0.748 222 L CB -0.450 41.373 42.059 -0.394 0.000 0.891 222 L HN 0.124 nan 8.230 nan 0.000 0.431 223 A N -0.470 122.113 122.820 -0.394 0.000 1.902 223 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 223 A C 2.372 179.392 177.584 -0.939 0.000 1.181 223 A CA 1.957 53.698 52.037 -0.494 0.000 0.623 223 A CB -0.496 18.448 19.000 -0.092 0.000 0.818 223 A HN 0.368 nan 8.150 nan 0.000 0.443 224 K N -0.291 119.452 120.400 -1.095 0.000 2.002 224 K HA -0.133 4.186 4.320 -0.000 0.000 0.209 224 K C 2.261 178.523 176.600 -0.564 0.000 1.048 224 K CA 1.335 57.006 56.287 -1.027 0.000 0.930 224 K CB -0.392 31.856 32.500 -0.421 0.000 0.714 224 K HN 0.359 nan 8.250 nan 0.000 0.438 225 A N 1.217 123.733 122.820 -0.506 0.000 1.865 225 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 225 A C 2.375 179.495 177.584 -0.772 0.000 1.191 225 A CA 2.340 54.039 52.037 -0.563 0.000 0.623 225 A CB -0.992 17.643 19.000 -0.608 0.000 0.826 225 A HN 0.515 nan 8.150 nan 0.000 0.444 226 A N -0.190 122.094 122.820 -0.892 0.000 1.940 226 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 226 A C 2.256 179.605 177.584 -0.393 0.000 1.176 226 A CA 2.259 53.889 52.037 -0.677 0.000 0.631 226 A CB -1.258 17.439 19.000 -0.506 0.000 0.814 226 A HN 1.211 nan 8.150 nan 0.000 0.446 227 V N -2.958 116.743 119.914 -0.355 0.000 2.970 227 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 227 V C 1.857 177.857 176.094 -0.157 0.000 1.100 227 V CA 1.828 64.010 62.300 -0.196 0.000 1.122 227 V CB -0.653 31.153 31.823 -0.028 0.000 0.721 227 V HN 0.333 nan 8.190 nan 0.000 0.483 228 K N 1.004 121.289 120.400 -0.192 0.000 2.044 228 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 228 K C 2.111 178.644 176.600 -0.112 0.000 1.049 228 K CA 1.583 57.798 56.287 -0.121 0.000 0.945 228 K CB -0.413 32.015 32.500 -0.119 0.000 0.724 228 K HN 0.557 nan 8.250 nan 0.000 0.440 229 E N 1.845 121.952 120.200 -0.154 0.000 2.049 229 E HA -0.182 4.167 4.350 -0.000 0.000 0.198 229 E C 2.029 178.587 176.600 -0.070 0.000 1.007 229 E CA 1.212 57.565 56.400 -0.079 0.000 0.809 229 E CB -0.450 29.202 29.700 -0.080 0.000 0.749 229 E HN 0.228 nan 8.360 nan 0.000 0.450 230 L N -0.277 120.870 121.223 -0.125 0.000 2.042 230 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 230 L C 2.196 178.996 176.870 -0.117 0.000 1.076 230 L CA 1.798 56.548 54.840 -0.151 0.000 0.749 230 L CB -0.427 41.443 42.059 -0.315 0.000 0.893 230 L HN 0.290 nan 8.230 nan 0.000 0.432 231 A N -0.965 121.794 122.820 -0.102 0.000 2.216 231 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 231 A C 2.219 179.786 177.584 -0.028 0.000 1.160 231 A CA 1.447 53.459 52.037 -0.041 0.000 0.725 231 A CB -1.005 17.987 19.000 -0.013 0.000 0.784 231 A HN 0.676 nan 8.150 nan 0.000 0.472 232 T N -1.606 112.920 114.554 -0.045 0.000 2.652 232 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 232 T C 1.695 176.335 174.700 -0.101 0.000 1.039 232 T CA 1.531 63.600 62.100 -0.052 0.000 1.153 232 T CB -0.527 68.318 68.868 -0.039 0.000 0.863 232 T HN 0.121 nan 8.240 nan 0.000 0.428 233 L N 0.511 121.639 121.223 -0.158 0.000 1.933 233 L HA -0.029 4.311 4.340 -0.000 0.000 0.220 233 L C 2.286 178.832 176.870 -0.541 0.000 1.078 233 L CA 1.951 56.550 54.840 -0.401 0.000 0.773 233 L CB -0.770 41.005 42.059 -0.474 0.000 0.890 233 L HN 0.423 nan 8.230 nan 0.000 0.434 234 Y N -1.334 118.967 120.300 0.002 0.000 2.467 234 Y HA 0.427 4.976 4.550 -0.000 0.000 0.250 234 Y C 1.507 177.413 175.900 0.011 0.000 1.155 234 Y CA 0.128 58.233 58.100 0.009 0.000 1.249 234 Y CB -0.018 38.448 38.460 0.011 0.000 1.146 234 Y HN 0.275 nan 8.280 nan 0.000 0.524 235 G N 0.997 109.848 108.800 0.084 0.000 2.198 235 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 235 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 235 G C 0.014 174.969 174.900 0.091 0.000 1.025 235 G CA 0.431 45.572 45.100 0.067 0.000 0.769 235 G HN 0.253 nan 8.290 nan 0.000 0.507 236 T N 0.578 115.199 114.554 0.111 0.000 2.779 236 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 236 T C 0.577 175.361 174.700 0.140 0.000 0.938 236 T CA 0.109 62.287 62.100 0.131 0.000 1.119 236 T CB 1.145 70.103 68.868 0.150 0.000 0.891 236 T HN 0.262 nan 8.240 nan 0.000 0.526 237 K N 3.023 123.529 120.400 0.176 0.000 2.312 237 K HA 0.343 4.663 4.320 -0.000 0.000 0.287 237 K C -1.206 175.603 176.600 0.348 0.000 1.062 237 K CA -0.094 56.310 56.287 0.195 0.000 0.934 237 K CB 0.135 32.705 32.500 0.116 0.000 1.027 237 K HN 0.427 nan 8.250 nan 0.000 0.478 238 Y N 0.778 121.103 120.300 0.042 0.000 2.446 238 Y HA 0.329 4.879 4.550 -0.000 0.000 0.345 238 Y C 0.615 176.562 175.900 0.077 0.000 0.984 238 Y CA -1.003 57.124 58.100 0.045 0.000 1.058 238 Y CB 1.703 40.182 38.460 0.030 0.000 1.220 238 Y HN 0.674 nan 8.280 nan 0.000 0.455 239 T N 0.251 114.870 114.554 0.110 0.000 2.910 239 T HA 0.810 5.160 4.350 -0.000 0.000 0.279 239 T C -1.155 173.631 174.700 0.143 0.000 0.989 239 T CA -0.444 61.686 62.100 0.050 0.000 0.968 239 T CB 1.843 70.660 68.868 -0.084 0.000 1.135 239 T HN 0.602 nan 8.240 nan 0.000 0.562 240 Y N -2.987 117.294 120.300 -0.033 0.000 2.741 240 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 240 Y C -0.418 175.467 175.900 -0.025 0.000 1.226 240 Y CA -0.724 57.362 58.100 -0.023 0.000 1.072 240 Y CB 0.757 39.239 38.460 0.037 0.000 1.331 240 Y HN 1.303 nan 8.280 nan 0.000 0.453 241 G N -0.003 108.830 108.800 0.055 0.000 2.359 241 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 241 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 241 G C -3.651 170.792 174.900 -0.761 0.000 1.300 241 G CA -1.142 43.858 45.100 -0.167 0.000 0.888 241 G HN 0.496 nan 8.290 nan 0.000 0.541 242 P HA 0.277 nan 4.420 nan 0.000 0.276 242 P C 1.229 178.244 177.300 -0.476 0.000 1.230 242 P CA 0.625 63.224 63.100 -0.835 0.000 0.776 242 P CB 1.156 32.617 31.700 -0.397 0.000 0.888 243 G N 3.206 111.742 108.800 -0.440 0.000 2.529 243 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.219 243 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.219 243 G C 1.527 176.278 174.900 -0.248 0.000 1.177 243 G CA 1.140 46.053 45.100 -0.312 0.000 0.773 243 G HN 0.539 nan 8.290 nan 0.000 0.573 244 A N 0.469 123.150 122.820 -0.231 0.000 1.873 244 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 244 A C 2.673 180.222 177.584 -0.057 0.000 1.193 244 A CA 3.453 55.338 52.037 -0.253 0.000 0.629 244 A CB -1.260 17.470 19.000 -0.450 0.000 0.826 244 A HN 0.627 nan 8.150 nan 0.000 0.447 245 T N -3.478 111.111 114.554 0.059 0.000 2.896 245 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 245 T C 1.800 176.502 174.700 0.003 0.000 1.050 245 T CA 1.706 63.893 62.100 0.144 0.000 1.140 245 T CB -0.839 68.089 68.868 0.099 0.000 0.877 245 T HN 0.382 nan 8.240 nan 0.000 0.457 246 T N 2.427 116.924 114.554 -0.095 0.000 2.737 246 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 246 T C 1.725 176.352 174.700 -0.122 0.000 1.038 246 T CA 1.037 63.058 62.100 -0.132 0.000 1.144 246 T CB -0.129 68.622 68.868 -0.195 0.000 0.866 246 T HN 0.291 nan 8.240 nan 0.000 0.434 247 I N -0.786 119.687 120.570 -0.161 0.000 4.056 247 I HA 0.332 4.502 4.170 -0.000 0.000 0.232 247 I C 0.308 176.392 176.117 -0.056 0.000 1.031 247 I CA 0.305 61.483 61.300 -0.203 0.000 1.571 247 I CB -0.599 37.148 38.000 -0.422 0.000 1.470 247 I HN 0.327 nan 8.210 nan 0.000 0.463 248 Y N -1.505 118.744 120.300 -0.085 0.000 2.765 248 Y HA 0.563 5.113 4.550 -0.000 0.000 0.350 248 Y C -3.378 172.435 175.900 -0.146 0.000 1.196 248 Y CA -3.048 55.004 58.100 -0.080 0.000 1.119 248 Y CB -0.476 37.951 38.460 -0.056 0.000 1.368 248 Y HN -0.107 nan 8.280 nan 0.000 0.463 249 P HA 0.539 nan 4.420 nan 0.000 0.271 249 P C -1.075 176.369 177.300 0.239 0.000 1.226 249 P CA 0.638 63.731 63.100 -0.010 0.000 0.765 249 P CB 0.790 32.380 31.700 -0.182 0.000 0.835 250 A N 2.904 125.807 122.820 0.137 0.000 2.429 250 A HA 0.690 5.010 4.320 -0.000 0.000 0.289 250 A C -0.592 177.071 177.584 0.132 0.000 1.043 250 A CA -0.526 51.619 52.037 0.181 0.000 0.722 250 A CB 1.166 20.282 19.000 0.192 0.000 1.243 250 A HN 0.491 nan 8.150 nan 0.000 0.415 251 A N 0.948 123.831 122.820 0.105 0.000 2.264 251 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 251 A C 1.324 178.965 177.584 0.095 0.000 1.100 251 A CA 0.239 52.344 52.037 0.113 0.000 0.839 251 A CB 0.213 19.215 19.000 0.004 0.000 1.121 251 A HN 2.781 nan 8.150 nan 0.000 0.496 252 G N -0.618 108.263 108.800 0.135 0.000 2.143 252 G HA2 0.059 4.019 3.960 -0.000 0.000 0.248 252 G HA3 0.059 4.019 3.960 -0.000 0.000 0.248 252 G C 0.724 175.837 174.900 0.354 0.000 0.991 252 G CA 0.611 45.865 45.100 0.256 0.000 0.689 252 G HN 1.803 nan 8.290 nan 0.000 0.522 253 G N -0.285 108.686 108.800 0.285 0.000 2.476 253 G HA2 0.593 4.553 3.960 -0.000 0.000 0.269 253 G HA3 0.593 4.553 3.960 -0.000 0.000 0.269 253 G C 1.172 176.158 174.900 0.143 0.000 1.195 253 G CA 0.848 46.086 45.100 0.230 0.000 0.843 253 G HN 1.187 nan 8.290 nan 0.000 0.545 254 S N 0.474 116.099 115.700 -0.125 0.000 2.406 254 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 254 S C 1.763 176.194 174.600 -0.281 0.000 1.020 254 S CA 1.431 59.285 58.200 -0.576 0.000 0.965 254 S CB -0.184 62.471 63.200 -0.908 0.000 0.798 254 S HN 0.692 nan 8.310 nan 0.000 0.488 255 D N 2.528 122.904 120.400 -0.040 0.000 2.104 255 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 255 D C 1.164 177.481 176.300 0.028 0.000 0.994 255 D CA 1.663 55.700 54.000 0.062 0.000 0.830 255 D CB -0.949 39.914 40.800 0.106 0.000 0.959 255 D HN 0.298 nan 8.370 nan 0.000 0.452 256 D N -0.580 119.886 120.400 0.111 0.000 2.178 256 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 256 D C 1.745 178.224 176.300 0.299 0.000 0.974 256 D CA 0.573 54.729 54.000 0.260 0.000 0.841 256 D CB -0.660 40.456 40.800 0.526 0.000 0.953 256 D HN 0.420 nan 8.370 nan 0.000 0.478 257 W N 2.070 123.396 121.300 0.044 0.000 2.379 257 W HA -0.052 4.608 4.660 -0.000 0.000 0.307 257 W C 2.343 178.806 176.519 -0.094 0.000 1.200 257 W CA 2.105 59.450 57.345 0.001 0.000 1.297 257 W CB -0.356 29.086 29.460 -0.030 0.000 1.140 257 W HN -0.054 nan 8.180 nan 0.000 0.507 258 A N -0.471 122.105 122.820 -0.406 0.000 1.877 258 A HA -0.254 4.065 4.320 -0.000 0.000 0.216 258 A C 1.921 179.247 177.584 -0.431 0.000 1.186 258 A CA 1.751 53.391 52.037 -0.662 0.000 0.620 258 A CB -1.704 16.860 19.000 -0.726 0.000 0.822 258 A HN 0.560 nan 8.150 nan 0.000 0.443 259 Y N 1.113 121.241 120.300 -0.286 0.000 2.097 259 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 259 Y C 1.500 177.290 175.900 -0.184 0.000 1.152 259 Y CA 2.255 60.228 58.100 -0.211 0.000 1.136 259 Y CB -0.210 38.117 38.460 -0.221 0.000 0.975 259 Y HN 0.329 nan 8.280 nan 0.000 0.498 260 D N -0.403 119.943 120.400 -0.090 0.000 2.378 260 D HA -0.106 4.534 4.640 -0.000 0.000 0.227 260 D C 1.659 177.766 176.300 -0.321 0.000 1.012 260 D CA 0.562 54.500 54.000 -0.103 0.000 0.905 260 D CB -0.052 40.812 40.800 0.107 0.000 0.895 260 D HN 0.460 nan 8.370 nan 0.000 0.532 261 Q N -0.805 118.683 119.800 -0.521 0.000 2.398 261 Q HA 0.158 4.498 4.340 -0.000 0.000 0.204 261 Q C 1.271 177.049 176.000 -0.370 0.000 0.932 261 Q CA 0.667 56.146 55.803 -0.540 0.000 0.916 261 Q CB 0.909 29.160 28.738 -0.812 0.000 1.024 261 Q HN 0.328 nan 8.270 nan 0.000 0.504 262 G N 0.812 109.372 108.800 -0.402 0.000 2.145 262 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.145 262 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.145 262 G C -0.072 174.635 174.900 -0.322 0.000 1.017 262 G CA -0.423 44.468 45.100 -0.349 0.000 0.682 262 G HN 0.225 nan 8.290 nan 0.000 0.504 263 I N 1.440 121.796 120.570 -0.356 0.000 2.282 263 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 263 I C 1.529 177.491 176.117 -0.258 0.000 1.090 263 I CA -0.912 60.278 61.300 -0.183 0.000 1.231 263 I CB 1.165 39.123 38.000 -0.070 0.000 1.434 263 I HN -0.152 nan 8.210 nan 0.000 0.487 264 K N 4.356 124.596 120.400 -0.268 0.000 2.211 264 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 264 K C -0.212 176.151 176.600 -0.396 0.000 1.047 264 K CA 1.384 57.433 56.287 -0.396 0.000 0.935 264 K CB -0.214 31.989 32.500 -0.495 0.000 0.728 264 K HN 0.415 nan 8.250 nan 0.000 0.452 265 Y N -0.389 119.993 120.300 0.136 0.000 2.334 265 Y HA 0.319 4.868 4.550 -0.000 0.000 0.336 265 Y C 0.029 176.039 175.900 0.184 0.000 0.960 265 Y CA -0.734 57.481 58.100 0.191 0.000 1.164 265 Y CB 1.903 40.574 38.460 0.351 0.000 1.155 265 Y HN -0.265 nan 8.280 nan 0.000 0.478 266 S N 4.811 120.515 115.700 0.006 0.000 2.668 266 S HA 0.795 5.265 4.470 -0.000 0.000 0.277 266 S C -1.559 172.882 174.600 -0.265 0.000 1.170 266 S CA -0.477 57.793 58.200 0.116 0.000 0.994 266 S CB 0.212 63.508 63.200 0.159 0.000 1.051 266 S HN 0.449 nan 8.310 nan 0.000 0.484 267 F N 1.376 121.497 119.950 0.285 0.000 2.599 267 F HA 0.550 5.077 4.527 -0.000 0.000 0.311 267 F C 0.299 176.246 175.800 0.246 0.000 1.076 267 F CA -0.732 57.400 58.000 0.220 0.000 0.937 267 F CB 2.585 41.712 39.000 0.211 0.000 1.282 267 F HN 0.321 nan 8.300 nan 0.000 0.460 268 T N 2.505 117.243 114.554 0.307 0.000 2.786 268 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 268 T C -1.075 173.765 174.700 0.233 0.000 0.992 268 T CA -0.402 61.847 62.100 0.248 0.000 0.954 268 T CB 0.339 69.212 68.868 0.008 0.000 0.934 268 T HN 0.153 nan 8.240 nan 0.000 0.440 269 F N 2.184 122.213 119.950 0.131 0.000 2.399 269 F HA 0.461 4.988 4.527 -0.000 0.000 0.334 269 F C 0.963 176.828 175.800 0.110 0.000 1.097 269 F CA -1.025 57.046 58.000 0.118 0.000 1.076 269 F CB 1.179 40.234 39.000 0.093 0.000 1.162 269 F HN 0.302 nan 8.300 nan 0.000 0.495 270 E N 4.499 124.800 120.200 0.169 0.000 2.331 270 E HA 0.319 4.669 4.350 -0.000 0.000 0.243 270 E C -0.419 176.199 176.600 0.030 0.000 0.925 270 E CA -0.217 56.229 56.400 0.076 0.000 0.760 270 E CB 1.248 30.896 29.700 -0.086 0.000 1.254 270 E HN 0.521 nan 8.360 nan 0.000 0.419 271 L N 1.096 122.438 121.223 0.199 0.000 2.540 271 L HA 0.412 4.751 4.340 -0.000 0.000 0.215 271 L C 1.281 178.273 176.870 0.203 0.000 1.204 271 L CA -0.819 54.178 54.840 0.262 0.000 0.841 271 L CB 0.176 42.393 42.059 0.263 0.000 1.420 271 L HN 0.191 nan 8.230 nan 0.000 0.519 272 R N 0.494 121.133 120.500 0.232 0.000 2.811 272 R HA -0.016 4.324 4.340 -0.000 0.000 0.265 272 R C -0.490 175.906 176.300 0.160 0.000 1.026 272 R CA -0.168 56.036 56.100 0.173 0.000 1.142 272 R CB 0.097 30.484 30.300 0.145 0.000 1.027 272 R HN 0.661 nan 8.270 nan 0.000 0.465 273 D N 0.841 121.251 120.400 0.017 0.000 2.463 273 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 273 D C 0.422 176.739 176.300 0.028 0.000 1.240 273 D CA -0.068 53.925 54.000 -0.012 0.000 1.151 273 D CB 0.282 41.036 40.800 -0.076 0.000 1.180 273 D HN 0.175 nan 8.370 nan 0.000 0.532 274 K N -1.691 118.675 120.400 -0.057 0.000 2.402 274 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 274 K C 0.572 177.167 176.600 -0.009 0.000 1.056 274 K CA 0.497 56.812 56.287 0.047 0.000 1.069 274 K CB 2.047 34.549 32.500 0.005 0.000 0.888 274 K HN 0.704 nan 8.250 nan 0.000 0.546 275 G N 1.209 109.797 108.800 -0.353 0.000 3.246 275 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 275 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 275 G C 1.006 175.675 174.900 -0.385 0.000 0.978 275 G CA 0.127 44.990 45.100 -0.394 0.000 0.825 275 G HN 0.170 nan 8.290 nan 0.000 0.546 276 R N -0.279 119.992 120.500 -0.382 0.000 2.082 276 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 276 R C 2.013 177.968 176.300 -0.575 0.000 1.136 276 R CA 2.272 58.072 56.100 -0.500 0.000 0.935 276 R CB -0.305 29.602 30.300 -0.656 0.000 0.842 276 R HN 0.486 nan 8.270 nan 0.000 0.430 277 Y N -0.787 119.366 120.300 -0.245 0.000 2.479 277 Y HA 0.218 4.767 4.550 -0.000 0.000 0.283 277 Y C 1.681 177.369 175.900 -0.353 0.000 1.109 277 Y CA 0.020 57.984 58.100 -0.226 0.000 1.239 277 Y CB 0.529 38.898 38.460 -0.152 0.000 1.108 277 Y HN 0.531 nan 8.280 nan 0.000 0.548 278 G N 1.061 109.527 108.800 -0.557 0.000 2.543 278 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.286 278 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.286 278 G C 0.506 175.036 174.900 -0.617 0.000 1.153 278 G CA 0.625 45.006 45.100 -1.199 0.000 0.968 278 G HN 0.211 nan 8.290 nan 0.000 0.544 279 F N 0.971 120.915 119.950 -0.010 0.000 2.456 279 F HA 0.264 4.790 4.527 -0.000 0.000 0.298 279 F C 2.141 177.874 175.800 -0.113 0.000 1.104 279 F CA 0.764 58.806 58.000 0.070 0.000 1.435 279 F CB 0.034 39.074 39.000 0.067 0.000 1.078 279 F HN 0.185 nan 8.300 nan 0.000 0.546 280 I N 1.885 122.454 120.570 -0.002 0.000 3.078 280 I HA 0.088 4.258 4.170 -0.000 0.000 0.296 280 I C 0.031 176.115 176.117 -0.054 0.000 1.195 280 I CA -0.596 60.630 61.300 -0.122 0.000 1.542 280 I CB -1.714 36.214 38.000 -0.120 0.000 1.414 280 I HN -0.063 nan 8.210 nan 0.000 0.598 281 L N 6.439 127.674 121.223 0.021 0.000 2.513 281 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 281 L C -1.700 175.215 176.870 0.075 0.000 1.187 281 L CA -0.730 54.160 54.840 0.082 0.000 0.895 281 L CB -0.016 42.160 42.059 0.194 0.000 1.147 281 L HN 0.164 nan 8.230 nan 0.000 0.483 282 P HA -0.046 nan 4.420 nan 0.000 0.265 282 P C 0.161 177.479 177.300 0.030 0.000 1.193 282 P CA 0.021 63.034 63.100 -0.145 0.000 0.765 282 P CB 0.697 32.167 31.700 -0.384 0.000 0.823 283 E N 2.202 122.447 120.200 0.076 0.000 2.130 283 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 283 E C 1.869 178.414 176.600 -0.092 0.000 0.998 283 E CA 1.989 58.357 56.400 -0.055 0.000 0.806 283 E CB -0.141 29.543 29.700 -0.027 0.000 0.738 283 E HN 0.571 nan 8.360 nan 0.000 0.459 284 S N 0.137 115.799 115.700 -0.064 0.000 2.440 284 S HA -0.234 4.236 4.470 -0.000 0.000 0.240 284 S C 1.704 176.261 174.600 -0.072 0.000 1.014 284 S CA 1.116 59.280 58.200 -0.060 0.000 0.980 284 S CB -0.205 62.962 63.200 -0.055 0.000 0.775 284 S HN 0.326 nan 8.310 nan 0.000 0.499 285 Q N 0.180 119.938 119.800 -0.070 0.000 2.425 285 Q HA 0.281 4.621 4.340 -0.000 0.000 0.204 285 Q C 1.831 177.773 176.000 -0.097 0.000 0.933 285 Q CA 0.171 55.928 55.803 -0.077 0.000 0.939 285 Q CB -0.259 28.462 28.738 -0.029 0.000 1.044 285 Q HN 0.622 nan 8.270 nan 0.000 0.513 286 I N 1.036 121.541 120.570 -0.107 0.000 2.068 286 I HA -0.425 3.744 4.170 -0.000 0.000 0.238 286 I C 2.647 178.606 176.117 -0.264 0.000 1.046 286 I CA 1.827 63.038 61.300 -0.147 0.000 1.306 286 I CB -0.427 37.438 38.000 -0.224 0.000 1.023 286 I HN 0.321 nan 8.210 nan 0.000 0.399 287 Q N 0.946 120.589 119.800 -0.261 0.000 2.014 287 Q HA -0.284 4.056 4.340 -0.000 0.000 0.207 287 Q C 2.286 178.007 176.000 -0.466 0.000 0.993 287 Q CA 2.648 58.185 55.803 -0.444 0.000 0.850 287 Q CB -0.251 28.466 28.738 -0.034 0.000 0.916 287 Q HN 0.543 nan 8.270 nan 0.000 0.417 288 A N -0.214 122.433 122.820 -0.289 0.000 1.908 288 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 288 A C 2.267 179.698 177.584 -0.255 0.000 1.181 288 A CA 2.062 53.888 52.037 -0.352 0.000 0.627 288 A CB -1.139 17.385 19.000 -0.793 0.000 0.818 288 A HN 0.576 nan 8.150 nan 0.000 0.445 289 T N -0.897 113.520 114.554 -0.229 0.000 2.746 289 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 289 T C 1.866 176.500 174.700 -0.110 0.000 1.039 289 T CA 1.650 63.688 62.100 -0.104 0.000 1.142 289 T CB -0.611 68.246 68.868 -0.018 0.000 0.866 289 T HN 0.592 nan 8.240 nan 0.000 0.444 290 C N 1.229 120.358 119.300 -0.285 0.000 2.467 290 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 290 C C 2.714 177.570 174.990 -0.224 0.000 1.347 290 C CA -0.056 58.788 59.018 -0.291 0.000 1.748 290 C CB -0.872 26.267 27.740 -1.002 0.000 1.977 290 C HN 0.620 nan 8.230 nan 0.000 0.501 291 E N 1.413 121.458 120.200 -0.259 0.000 2.058 291 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 291 E C 2.207 178.901 176.600 0.156 0.000 0.997 291 E CA 1.685 58.142 56.400 0.095 0.000 0.801 291 E CB -0.274 29.547 29.700 0.203 0.000 0.746 291 E HN 0.794 nan 8.360 nan 0.000 0.450 292 E N 0.539 120.819 120.200 0.133 0.000 2.072 292 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 292 E C 1.994 178.597 176.600 0.004 0.000 0.985 292 E CA 1.472 57.922 56.400 0.082 0.000 0.801 292 E CB -0.435 29.326 29.700 0.100 0.000 0.750 292 E HN 0.016 nan 8.360 nan 0.000 0.452 293 T N 1.241 115.770 114.554 -0.042 0.000 2.759 293 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 293 T C 1.818 176.510 174.700 -0.013 0.000 1.042 293 T CA 1.522 63.531 62.100 -0.151 0.000 1.140 293 T CB -0.132 68.452 68.868 -0.473 0.000 0.864 293 T HN 0.109 nan 8.240 nan 0.000 0.455 294 M N 0.776 120.519 119.600 0.239 0.000 2.149 294 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 294 M C 2.196 178.664 176.300 0.281 0.000 1.064 294 M CA 1.307 56.857 55.300 0.417 0.000 1.102 294 M CB -1.243 31.642 32.600 0.474 0.000 1.369 294 M HN 0.303 nan 8.290 nan 0.000 0.408 295 L N -0.833 120.503 121.223 0.189 0.000 2.017 295 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 295 L C 2.632 179.601 176.870 0.165 0.000 1.073 295 L CA 1.364 56.301 54.840 0.162 0.000 0.745 295 L CB -1.116 41.001 42.059 0.096 0.000 0.894 295 L HN 0.255 nan 8.230 nan 0.000 0.432 296 A N 0.144 123.025 122.820 0.102 0.000 1.933 296 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 296 A C 2.175 179.872 177.584 0.188 0.000 1.175 296 A CA 1.292 53.387 52.037 0.097 0.000 0.628 296 A CB -0.416 18.629 19.000 0.075 0.000 0.814 296 A HN 0.284 nan 8.150 nan 0.000 0.444 297 I N -0.234 120.443 120.570 0.178 0.000 2.233 297 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 297 I C 2.250 178.509 176.117 0.237 0.000 1.093 297 I CA 1.405 62.810 61.300 0.176 0.000 1.380 297 I CB -1.201 36.932 38.000 0.222 0.000 1.067 297 I HN 0.344 nan 8.210 nan 0.000 0.413 298 K N -0.109 120.464 120.400 0.287 0.000 2.097 298 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 298 K C 2.224 178.931 176.600 0.177 0.000 1.049 298 K CA 1.451 57.914 56.287 0.294 0.000 0.933 298 K CB -0.350 32.383 32.500 0.387 0.000 0.717 298 K HN 0.236 nan 8.250 nan 0.000 0.442 299 Y N 1.473 121.820 120.300 0.078 0.000 2.070 299 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 299 Y C 2.110 178.007 175.900 -0.004 0.000 1.148 299 Y CA 1.593 59.710 58.100 0.028 0.000 1.125 299 Y CB -0.361 38.095 38.460 -0.007 0.000 0.975 299 Y HN -0.242 nan 8.280 nan 0.000 0.492 300 V N -0.106 119.964 119.914 0.260 0.000 2.282 300 V HA -0.402 3.718 4.120 -0.000 0.000 0.249 300 V C 2.231 178.335 176.094 0.017 0.000 1.057 300 V CA 2.507 64.878 62.300 0.117 0.000 1.032 300 V CB -1.329 30.506 31.823 0.021 0.000 0.645 300 V HN 0.561 nan 8.190 nan 0.000 0.447 301 T N -0.223 114.295 114.554 -0.060 0.000 2.684 301 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 301 T C 1.862 176.292 174.700 -0.450 0.000 1.036 301 T CA 1.880 63.838 62.100 -0.236 0.000 1.148 301 T CB -0.575 68.098 68.868 -0.325 0.000 0.863 301 T HN 0.602 nan 8.240 nan 0.000 0.436 302 N N -0.295 118.105 118.700 -0.499 0.000 2.120 302 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 302 N C 1.877 177.294 175.510 -0.154 0.000 1.024 302 N CA 1.132 54.008 53.050 -0.291 0.000 0.852 302 N CB -0.180 38.237 38.487 -0.118 0.000 1.003 302 N HN 0.454 nan 8.380 nan 0.000 0.424 303 Y N 1.787 121.941 120.300 -0.243 0.000 2.114 303 Y HA -0.184 4.365 4.550 -0.000 0.000 0.284 303 Y C 2.358 178.251 175.900 -0.011 0.000 1.143 303 Y CA 1.490 59.525 58.100 -0.109 0.000 1.135 303 Y CB -0.512 37.901 38.460 -0.078 0.000 0.980 303 Y HN -0.148 nan 8.280 nan 0.000 0.499 304 V N 0.753 120.650 119.914 -0.028 0.000 2.380 304 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 304 V C 2.510 178.531 176.094 -0.122 0.000 1.063 304 V CA 1.975 64.172 62.300 -0.172 0.000 1.055 304 V CB -0.943 30.786 31.823 -0.157 0.000 0.657 304 V HN 0.487 nan 8.190 nan 0.000 0.455 305 L N 0.539 121.687 121.223 -0.125 0.000 2.013 305 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 305 L C 2.469 179.244 176.870 -0.157 0.000 1.073 305 L CA 1.941 56.730 54.840 -0.085 0.000 0.753 305 L CB -0.941 41.106 42.059 -0.019 0.000 0.890 305 L HN 0.509 nan 8.230 nan 0.000 0.432 306 G N -2.065 106.543 108.800 -0.319 0.000 2.776 306 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.209 306 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.209 306 G C 0.560 175.000 174.900 -0.766 0.000 1.145 306 G CA 0.111 44.897 45.100 -0.523 0.000 0.791 306 G HN 0.355 nan 8.290 nan 0.000 0.530 307 H N 0.000 118.938 119.070 -0.220 0.000 2.539 307 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 307 H CA 0.000 55.979 56.048 -0.116 0.000 1.023 307 H CB 0.000 29.686 29.762 -0.127 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496