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 1zg9_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 0.000 174.676 174.700 -0.040 0.000 1.109 5 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 5 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 6 G N 2.340 111.125 108.800 -0.026 0.000 2.248 6 G HA2 0.236 4.195 3.960 -0.000 0.000 0.260 6 G HA3 0.236 4.195 3.960 -0.000 0.000 0.260 6 G C 0.181 175.062 174.900 -0.032 0.000 1.214 6 G CA 0.202 45.294 45.100 -0.013 0.000 0.979 6 G HN 0.830 nan 8.290 nan 0.000 0.454 7 H N 1.680 120.687 119.070 -0.106 0.000 2.790 7 H HA 0.357 4.913 4.556 -0.000 0.000 0.358 7 H C -0.294 174.906 175.328 -0.214 0.000 1.103 7 H CA 0.882 56.816 56.048 -0.189 0.000 1.426 7 H CB 1.294 30.928 29.762 -0.214 0.000 1.424 7 H HN 0.465 nan 8.280 nan 0.000 0.599 8 S N 3.459 118.574 115.700 -0.975 0.000 2.533 8 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 8 S C -0.484 173.674 174.600 -0.737 0.000 1.143 8 S CA -0.681 57.175 58.200 -0.572 0.000 0.891 8 S CB 0.654 63.709 63.200 -0.242 0.000 1.105 8 S HN 0.580 nan 8.310 nan 0.000 0.468 9 Y N 1.522 121.692 120.300 -0.217 0.000 2.523 9 Y HA 0.352 4.902 4.550 -0.000 0.000 0.279 9 Y C 1.952 177.920 175.900 0.113 0.000 1.139 9 Y CA 0.191 58.266 58.100 -0.041 0.000 1.296 9 Y CB 0.441 38.902 38.460 0.002 0.000 1.045 9 Y HN 0.615 nan 8.280 nan 0.000 0.538 10 E N 1.331 121.622 120.200 0.151 0.000 2.585 10 E HA 0.113 4.463 4.350 -0.000 0.000 0.206 10 E C -0.578 175.973 176.600 -0.082 0.000 1.007 10 E CA 0.030 56.482 56.400 0.087 0.000 1.028 10 E CB 0.031 29.810 29.700 0.131 0.000 1.087 10 E HN 0.471 nan 8.360 nan 0.000 0.455 11 K N -1.104 119.203 120.400 -0.155 0.000 2.562 11 K HA 0.234 4.554 4.320 -0.000 0.000 0.267 11 K C -1.187 175.319 176.600 -0.158 0.000 0.938 11 K CA -0.807 55.372 56.287 -0.180 0.000 0.840 11 K CB 0.489 32.952 32.500 -0.062 0.000 1.390 11 K HN -0.264 nan 8.250 nan 0.000 0.428 12 Y N 1.484 121.880 120.300 0.161 0.000 2.465 12 Y HA 0.150 4.700 4.550 -0.000 0.000 0.331 12 Y C 0.359 176.410 175.900 0.251 0.000 1.102 12 Y CA -0.066 58.169 58.100 0.226 0.000 1.358 12 Y CB 0.461 39.128 38.460 0.345 0.000 1.213 12 Y HN 0.424 nan 8.280 nan 0.000 0.525 13 N N 3.786 122.617 118.700 0.217 0.000 2.443 13 N HA 0.160 4.900 4.740 -0.000 0.000 0.295 13 N C -0.503 174.814 175.510 -0.322 0.000 1.076 13 N CA -0.753 52.257 53.050 -0.066 0.000 0.919 13 N CB 1.423 39.800 38.487 -0.184 0.000 1.176 13 N HN 0.751 nan 8.380 nan 0.000 0.487 14 N N -0.046 118.102 118.700 -0.921 0.000 2.317 14 N HA -0.018 4.722 4.740 -0.000 0.000 0.245 14 N C 0.822 176.093 175.510 -0.399 0.000 1.294 14 N CA -0.775 51.446 53.050 -1.381 0.000 0.924 14 N CB 1.429 39.020 38.487 -1.493 0.000 1.186 14 N HN 0.650 nan 8.380 nan 0.000 0.495 15 W N 0.750 121.825 121.300 -0.374 0.000 2.335 15 W HA -0.237 4.423 4.660 -0.000 0.000 0.311 15 W C 1.888 178.388 176.519 -0.032 0.000 1.213 15 W CA 1.740 59.076 57.345 -0.016 0.000 1.274 15 W CB -0.091 29.416 29.460 0.078 0.000 1.148 15 W HN 0.817 nan 8.180 nan 0.000 0.498 16 E N -0.041 119.995 120.200 -0.273 0.000 2.065 16 E HA -0.281 4.069 4.350 -0.000 0.000 0.201 16 E C 1.785 178.186 176.600 -0.332 0.000 1.016 16 E CA 2.874 59.087 56.400 -0.311 0.000 0.818 16 E CB -0.755 28.840 29.700 -0.174 0.000 0.749 16 E HN 0.115 nan 8.360 nan 0.000 0.453 17 T N 1.381 115.778 114.554 -0.262 0.000 2.788 17 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 17 T C 2.042 176.672 174.700 -0.116 0.000 1.044 17 T CA 1.465 63.468 62.100 -0.161 0.000 1.139 17 T CB -0.176 68.608 68.868 -0.139 0.000 0.867 17 T HN 0.223 nan 8.240 nan 0.000 0.454 18 I N 0.901 121.355 120.570 -0.193 0.000 2.233 18 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 18 I C 2.740 178.671 176.117 -0.309 0.000 1.093 18 I CA 1.316 62.549 61.300 -0.113 0.000 1.380 18 I CB -0.399 37.600 38.000 -0.002 0.000 1.067 18 I HN 0.309 nan 8.210 nan 0.000 0.413 19 E N 1.754 121.425 120.200 -0.882 0.000 2.049 19 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 19 E C 2.258 178.577 176.600 -0.467 0.000 1.007 19 E CA 1.801 57.711 56.400 -0.817 0.000 0.809 19 E CB -0.137 29.042 29.700 -0.868 0.000 0.749 19 E HN 0.435 nan 8.360 nan 0.000 0.450 20 A N 0.516 123.131 122.820 -0.342 0.000 1.948 20 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 20 A C 1.962 179.426 177.584 -0.200 0.000 1.177 20 A CA 1.662 53.559 52.037 -0.232 0.000 0.636 20 A CB -1.327 17.576 19.000 -0.162 0.000 0.815 20 A HN 0.757 nan 8.150 nan 0.000 0.449 21 W N 1.800 122.889 121.300 -0.352 0.000 2.358 21 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 21 W C 2.474 178.790 176.519 -0.338 0.000 1.208 21 W CA 3.017 60.120 57.345 -0.403 0.000 1.274 21 W CB -0.685 28.408 29.460 -0.611 0.000 1.138 21 W HN 0.415 nan 8.180 nan 0.000 0.515 22 T N -1.065 113.191 114.554 -0.496 0.000 2.803 22 T HA -0.299 4.051 4.350 -0.000 0.000 0.269 22 T C 1.797 176.119 174.700 -0.629 0.000 1.052 22 T CA 1.821 63.489 62.100 -0.720 0.000 1.136 22 T CB -0.539 68.070 68.868 -0.431 0.000 0.864 22 T HN 0.335 nan 8.240 nan 0.000 0.467 23 K N 0.739 120.837 120.400 -0.504 0.000 2.007 23 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 23 K C 2.722 179.118 176.600 -0.340 0.000 1.047 23 K CA 1.075 57.135 56.287 -0.379 0.000 0.937 23 K CB -0.118 32.199 32.500 -0.307 0.000 0.718 23 K HN 0.419 nan 8.250 nan 0.000 0.438 24 Q N 0.077 119.669 119.800 -0.347 0.000 2.020 24 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 24 Q C 2.056 177.853 176.000 -0.338 0.000 0.982 24 Q CA 1.697 57.332 55.803 -0.280 0.000 0.838 24 Q CB -0.205 28.405 28.738 -0.214 0.000 0.899 24 Q HN 0.149 nan 8.270 nan 0.000 0.423 25 V N 0.317 119.891 119.914 -0.568 0.000 2.469 25 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 25 V C 1.853 177.713 176.094 -0.391 0.000 1.064 25 V CA 2.248 64.228 62.300 -0.533 0.000 1.066 25 V CB -0.405 30.874 31.823 -0.907 0.000 0.667 25 V HN 0.511 nan 8.190 nan 0.000 0.461 26 T N -0.063 114.251 114.554 -0.400 0.000 2.770 26 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 26 T C 2.069 176.654 174.700 -0.191 0.000 1.039 26 T CA 1.853 63.790 62.100 -0.272 0.000 1.142 26 T CB -0.339 68.375 68.868 -0.256 0.000 0.868 26 T HN 0.806 nan 8.240 nan 0.000 0.435 27 S N 1.936 117.526 115.700 -0.184 0.000 2.370 27 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 27 S C 1.887 176.419 174.600 -0.113 0.000 1.033 27 S CA 1.351 59.472 58.200 -0.131 0.000 1.011 27 S CB -0.569 62.558 63.200 -0.123 0.000 0.852 27 S HN 0.579 nan 8.310 nan 0.000 0.457 28 E N 1.824 121.947 120.200 -0.129 0.000 2.153 28 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 28 E C 0.276 176.824 176.600 -0.085 0.000 0.988 28 E CA 0.906 57.248 56.400 -0.097 0.000 0.811 28 E CB -0.151 29.491 29.700 -0.098 0.000 0.746 28 E HN 0.631 nan 8.360 nan 0.000 0.466 29 N N 0.890 119.524 118.700 -0.110 0.000 2.818 29 N HA 0.090 4.830 4.740 -0.000 0.000 0.301 29 N C -2.249 173.201 175.510 -0.101 0.000 1.821 29 N CA -0.714 52.278 53.050 -0.097 0.000 0.930 29 N CB 1.238 39.657 38.487 -0.114 0.000 1.263 29 N HN 0.124 nan 8.380 nan 0.000 0.487 30 P HA -0.055 nan 4.420 nan 0.000 0.242 30 P C -0.017 177.245 177.300 -0.063 0.000 1.197 30 P CA 0.897 63.953 63.100 -0.072 0.000 0.765 30 P CB 0.192 31.857 31.700 -0.058 0.000 0.936 31 D N -1.728 118.634 120.400 -0.065 0.000 2.349 31 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 31 D C 1.352 177.588 176.300 -0.107 0.000 1.063 31 D CA -0.077 53.888 54.000 -0.059 0.000 0.847 31 D CB -0.133 40.649 40.800 -0.030 0.000 0.933 31 D HN 0.113 nan 8.370 nan 0.000 0.513 32 L N -0.840 120.303 121.223 -0.133 0.000 3.617 32 L HA 0.434 4.774 4.340 -0.000 0.000 0.336 32 L C -1.049 175.728 176.870 -0.155 0.000 1.141 32 L CA 0.141 54.864 54.840 -0.196 0.000 1.225 32 L CB 0.827 42.732 42.059 -0.257 0.000 1.725 32 L HN -0.081 nan 8.230 nan 0.000 0.621 33 I N -0.313 120.178 120.570 -0.131 0.000 2.545 33 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 33 I C -0.674 175.380 176.117 -0.104 0.000 1.040 33 I CA -0.458 60.766 61.300 -0.125 0.000 1.068 33 I CB 2.144 40.046 38.000 -0.163 0.000 1.251 33 I HN -0.125 nan 8.210 nan 0.000 0.424 34 S N 5.183 120.834 115.700 -0.082 0.000 2.541 34 S HA 0.599 5.069 4.470 -0.000 0.000 0.280 34 S C -0.890 173.693 174.600 -0.029 0.000 1.112 34 S CA -0.843 57.329 58.200 -0.047 0.000 0.925 34 S CB 2.637 65.828 63.200 -0.014 0.000 1.067 34 S HN 0.553 nan 8.310 nan 0.000 0.479 35 R N 1.636 122.126 120.500 -0.017 0.000 2.621 35 R HA 0.717 5.057 4.340 -0.000 0.000 0.292 35 R C -1.176 175.181 176.300 0.095 0.000 0.969 35 R CA -0.305 55.806 56.100 0.019 0.000 0.887 35 R CB 1.619 31.876 30.300 -0.071 0.000 1.180 35 R HN 0.925 nan 8.270 nan 0.000 0.450 36 T N -0.396 114.256 114.554 0.163 0.000 2.838 36 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 36 T C -0.942 173.885 174.700 0.211 0.000 1.113 36 T CA -0.905 61.301 62.100 0.177 0.000 1.008 36 T CB 1.826 70.781 68.868 0.145 0.000 1.259 36 T HN 0.573 nan 8.240 nan 0.000 0.520 37 A N 1.147 124.033 122.820 0.110 0.000 2.319 37 A HA 0.672 4.991 4.320 -0.000 0.000 0.310 37 A C 0.873 178.451 177.584 -0.009 0.000 1.152 37 A CA -1.135 50.877 52.037 -0.041 0.000 0.783 37 A CB 0.037 18.951 19.000 -0.143 0.000 1.184 37 A HN 1.088 nan 8.150 nan 0.000 0.474 38 I N 0.263 120.815 120.570 -0.029 0.000 3.735 38 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 38 I C 0.633 176.763 176.117 0.021 0.000 1.270 38 I CA 0.439 61.749 61.300 0.017 0.000 1.207 38 I CB -0.361 37.622 38.000 -0.027 0.000 1.013 38 I HN 0.720 nan 8.210 nan 0.000 0.452 39 G N 0.362 109.147 108.800 -0.024 0.000 2.352 39 G HA2 0.229 4.189 3.960 -0.000 0.000 0.283 39 G HA3 0.229 4.189 3.960 -0.000 0.000 0.283 39 G C -1.160 173.702 174.900 -0.063 0.000 1.308 39 G CA -0.463 44.620 45.100 -0.028 0.000 0.892 39 G HN 0.058 nan 8.290 nan 0.000 0.504 40 T N 0.545 115.068 114.554 -0.053 0.000 2.893 40 T HA 0.731 5.081 4.350 -0.000 0.000 0.291 40 T C 0.582 175.253 174.700 -0.048 0.000 1.028 40 T CA 0.267 62.331 62.100 -0.060 0.000 0.995 40 T CB 1.500 70.337 68.868 -0.052 0.000 1.051 40 T HN 1.219 nan 8.240 nan 0.000 0.470 41 T N -0.118 114.409 114.554 -0.045 0.000 2.816 41 T HA 0.333 4.682 4.350 -0.000 0.000 0.282 41 T C 1.226 175.947 174.700 0.037 0.000 0.993 41 T CA -0.674 61.423 62.100 -0.005 0.000 0.994 41 T CB 0.250 69.107 68.868 -0.018 0.000 1.025 41 T HN 0.454 nan 8.240 nan 0.000 0.529 42 F N 0.815 120.738 119.950 -0.046 0.000 2.120 42 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 42 F C 1.694 177.479 175.800 -0.025 0.000 1.095 42 F CA 1.485 59.466 58.000 -0.032 0.000 1.249 42 F CB -0.398 38.588 39.000 -0.023 0.000 0.995 42 F HN 0.441 nan 8.300 nan 0.000 0.480 43 L N -0.189 121.063 121.223 0.048 0.000 2.599 43 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 43 L C 1.749 178.573 176.870 -0.077 0.000 1.141 43 L CA 0.661 55.471 54.840 -0.050 0.000 0.877 43 L CB -0.861 41.264 42.059 0.110 0.000 1.009 43 L HN 0.529 nan 8.230 nan 0.000 0.447 44 G N -0.438 108.315 108.800 -0.079 0.000 2.176 44 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 44 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 44 G C 0.171 175.065 174.900 -0.010 0.000 0.986 44 G CA -0.393 44.675 45.100 -0.053 0.000 0.643 44 G HN 0.392 nan 8.290 nan 0.000 0.522 45 N N 0.776 119.478 118.700 0.003 0.000 2.503 45 N HA 0.244 4.984 4.740 -0.000 0.000 0.267 45 N C -0.064 175.429 175.510 -0.029 0.000 1.214 45 N CA -0.012 53.063 53.050 0.042 0.000 0.959 45 N CB 0.366 38.877 38.487 0.040 0.000 1.142 45 N HN 0.460 nan 8.380 nan 0.000 0.455 46 N N 0.527 119.198 118.700 -0.048 0.000 2.514 46 N HA 0.260 5.000 4.740 -0.000 0.000 0.277 46 N C -0.318 174.961 175.510 -0.385 0.000 1.126 46 N CA -0.225 52.665 53.050 -0.266 0.000 0.978 46 N CB 1.211 39.426 38.487 -0.453 0.000 1.106 46 N HN 0.374 nan 8.380 nan 0.000 0.461 47 I N 3.263 123.654 120.570 -0.299 0.000 2.281 47 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 47 I C -0.489 175.506 176.117 -0.204 0.000 1.085 47 I CA -0.420 60.767 61.300 -0.188 0.000 1.257 47 I CB -0.266 37.677 38.000 -0.095 0.000 1.430 47 I HN 0.381 nan 8.210 nan 0.000 0.489 48 Y N 6.209 126.619 120.300 0.184 0.000 2.346 48 Y HA 0.409 4.958 4.550 -0.000 0.000 0.330 48 Y C -0.002 175.951 175.900 0.088 0.000 1.178 48 Y CA -0.346 57.842 58.100 0.147 0.000 1.331 48 Y CB 0.802 39.382 38.460 0.200 0.000 1.253 48 Y HN 0.414 nan 8.280 nan 0.000 0.529 49 L N 3.900 125.249 121.223 0.209 0.000 2.408 49 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 49 L C -1.642 175.290 176.870 0.103 0.000 0.986 49 L CA -0.475 54.413 54.840 0.079 0.000 0.820 49 L CB 1.450 43.457 42.059 -0.086 0.000 1.303 49 L HN 0.533 nan 8.230 nan 0.000 0.411 50 L N 4.484 125.752 121.223 0.074 0.000 2.333 50 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 50 L C -0.419 176.464 176.870 0.023 0.000 1.004 50 L CA -0.634 54.224 54.840 0.031 0.000 0.820 50 L CB 1.737 43.793 42.059 -0.005 0.000 1.247 50 L HN 0.541 nan 8.230 nan 0.000 0.416 51 K N 3.346 123.726 120.400 -0.034 0.000 2.292 51 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 51 K C -1.256 175.268 176.600 -0.128 0.000 1.062 51 K CA -0.476 55.691 56.287 -0.200 0.000 0.916 51 K CB 1.166 33.531 32.500 -0.225 0.000 1.166 51 K HN 0.349 nan 8.250 nan 0.000 0.458 52 V N 3.199 123.076 119.914 -0.062 0.000 2.394 52 V HA 0.746 4.866 4.120 -0.000 0.000 0.282 52 V C 0.375 176.467 176.094 -0.004 0.000 1.031 52 V CA -0.242 62.049 62.300 -0.014 0.000 0.881 52 V CB 1.056 32.930 31.823 0.085 0.000 0.982 52 V HN 1.005 nan 8.190 nan 0.000 0.451 53 G N 3.678 112.424 108.800 -0.090 0.000 2.352 53 G HA2 0.147 4.106 3.960 -0.000 0.000 0.303 53 G HA3 0.147 4.106 3.960 -0.000 0.000 0.303 53 G C -1.116 173.693 174.900 -0.152 0.000 1.593 53 G CA -1.010 44.033 45.100 -0.095 0.000 0.963 53 G HN 0.670 nan 8.290 nan 0.000 0.685 54 K N 1.784 122.078 120.400 -0.176 0.000 2.351 54 K HA 0.299 4.618 4.320 -0.000 0.000 0.287 54 K C -1.947 174.631 176.600 -0.037 0.000 1.068 54 K CA -1.067 55.147 56.287 -0.122 0.000 0.998 54 K CB 0.148 32.632 32.500 -0.026 0.000 0.968 54 K HN 0.145 nan 8.250 nan 0.000 0.464 55 P HA -0.052 nan 4.420 nan 0.000 0.266 55 P C -0.575 176.733 177.300 0.013 0.000 1.180 55 P CA 0.340 63.434 63.100 -0.010 0.000 0.765 55 P CB 0.600 32.294 31.700 -0.010 0.000 0.806 56 G N 1.706 110.521 108.800 0.024 0.000 2.405 56 G HA2 0.382 4.342 3.960 -0.000 0.000 0.303 56 G HA3 0.382 4.342 3.960 -0.000 0.000 0.303 56 G C -3.338 171.587 174.900 0.041 0.000 1.644 56 G CA -0.783 44.337 45.100 0.034 0.000 0.899 56 G HN 0.317 nan 8.290 nan 0.000 0.667 57 P HA 0.393 nan 4.420 nan 0.000 0.279 57 P C 0.132 177.460 177.300 0.047 0.000 1.276 57 P CA -0.245 62.882 63.100 0.045 0.000 0.801 57 P CB 0.896 32.619 31.700 0.038 0.000 1.127 58 N N -3.105 115.624 118.700 0.048 0.000 2.900 58 N HA -0.195 4.544 4.740 -0.000 0.000 0.240 58 N C -0.315 175.228 175.510 0.055 0.000 0.953 58 N CA 1.572 54.651 53.050 0.047 0.000 0.950 58 N CB -1.968 36.542 38.487 0.039 0.000 1.102 58 N HN 0.626 nan 8.380 nan 0.000 0.593 59 K N 0.952 121.390 120.400 0.063 0.000 2.205 59 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 59 K C -2.025 174.626 176.600 0.085 0.000 1.027 59 K CA -1.430 54.900 56.287 0.072 0.000 0.932 59 K CB 1.220 33.764 32.500 0.073 0.000 1.032 59 K HN -0.045 nan 8.250 nan 0.000 0.466 60 P HA 0.199 nan 4.420 nan 0.000 0.323 60 P C -0.754 176.613 177.300 0.112 0.000 1.319 60 P CA -0.419 62.736 63.100 0.092 0.000 0.741 60 P CB 0.480 32.225 31.700 0.074 0.000 1.545 61 A N -1.616 121.273 122.820 0.114 0.000 2.536 61 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 61 A C -1.565 176.045 177.584 0.044 0.000 1.119 61 A CA -0.584 51.528 52.037 0.124 0.000 0.654 61 A CB 0.732 19.954 19.000 0.370 0.000 1.291 61 A HN 0.370 nan 8.150 nan 0.000 0.439 62 I N 0.160 120.708 120.570 -0.036 0.000 2.610 62 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 62 I C -1.564 174.603 176.117 0.085 0.000 1.163 62 I CA -0.049 61.163 61.300 -0.147 0.000 1.044 62 I CB 2.042 39.583 38.000 -0.766 0.000 1.251 62 I HN 0.656 nan 8.210 nan 0.000 0.424 63 F N 7.577 127.612 119.950 0.141 0.000 2.420 63 F HA 0.671 5.198 4.527 -0.000 0.000 0.342 63 F C -0.338 175.539 175.800 0.128 0.000 1.113 63 F CA -0.471 57.688 58.000 0.266 0.000 1.059 63 F CB 1.376 40.608 39.000 0.386 0.000 1.128 63 F HN 0.400 nan 8.300 nan 0.000 0.475 64 M N 6.860 126.457 119.600 -0.005 0.000 2.267 64 M HA 0.316 4.796 4.480 -0.000 0.000 0.289 64 M C -2.159 174.116 176.300 -0.042 0.000 1.043 64 M CA -0.475 54.823 55.300 -0.003 0.000 0.928 64 M CB 1.525 34.097 32.600 -0.046 0.000 1.613 64 M HN 0.721 nan 8.290 nan 0.000 0.450 65 D N 3.376 123.835 120.400 0.098 0.000 2.419 65 D HA 0.760 5.400 4.640 -0.000 0.000 0.234 65 D C -1.310 175.058 176.300 0.112 0.000 1.014 65 D CA -0.458 53.645 54.000 0.171 0.000 0.919 65 D CB 1.978 43.048 40.800 0.451 0.000 1.366 65 D HN 0.641 nan 8.370 nan 0.000 0.490 66 c N -0.557 118.096 118.600 0.089 0.000 3.154 66 c HA 0.889 5.459 4.570 -0.000 0.000 0.312 66 c C 1.013 175.017 174.090 -0.144 0.000 1.349 66 c CA -0.101 56.222 56.329 -0.011 0.000 1.518 66 c CB 0.990 43.515 42.510 0.025 0.000 1.934 66 c HN 1.170 nan 8.230 nan 0.000 0.462 67 G N 0.318 108.859 108.800 -0.432 0.000 2.221 67 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 67 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 67 G C 0.280 175.095 174.900 -0.143 0.000 1.041 67 G CA 0.584 45.241 45.100 -0.738 0.000 0.807 67 G HN 0.679 nan 8.290 nan 0.000 0.502 68 F N 0.367 120.140 119.950 -0.296 0.000 2.102 68 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 68 F C 1.949 177.710 175.800 -0.066 0.000 1.105 68 F CA 1.713 59.580 58.000 -0.223 0.000 1.239 68 F CB -0.021 38.703 39.000 -0.461 0.000 0.991 68 F HN 0.469 nan 8.300 nan 0.000 0.474 69 H N -1.356 117.860 119.070 0.244 0.000 2.519 69 H HA 0.431 4.986 4.556 -0.000 0.000 0.316 69 H C 1.047 176.572 175.328 0.328 0.000 1.065 69 H CA -0.286 55.907 56.048 0.241 0.000 1.264 69 H CB 1.469 31.370 29.762 0.231 0.000 1.413 69 H HN 0.161 nan 8.280 nan 0.000 0.465 70 A N 4.229 127.345 122.820 0.494 0.000 1.896 70 A HA -0.307 4.012 4.320 -0.000 0.000 0.220 70 A C 2.215 180.215 177.584 0.693 0.000 1.206 70 A CA 2.158 54.569 52.037 0.623 0.000 0.647 70 A CB -0.441 18.933 19.000 0.623 0.000 0.828 70 A HN 0.899 nan 8.150 nan 0.000 0.455 71 R N 0.048 120.768 120.500 0.366 0.000 2.307 71 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 71 R C -0.151 176.310 176.300 0.267 0.000 1.000 71 R CA 0.926 57.115 56.100 0.149 0.000 1.023 71 R CB -0.340 29.810 30.300 -0.249 0.000 0.908 71 R HN 0.562 nan 8.270 nan 0.000 0.473 72 E N 1.121 121.618 120.200 0.495 0.000 2.110 72 E HA -0.017 4.333 4.350 -0.000 0.000 0.300 72 E C -0.259 176.797 176.600 0.759 0.000 1.278 72 E CA -0.524 56.237 56.400 0.602 0.000 1.365 72 E CB -0.020 30.009 29.700 0.548 0.000 1.283 72 E HN 0.318 nan 8.360 nan 0.000 0.490 73 W N 0.558 122.031 121.300 0.288 0.000 2.321 73 W HA -0.204 4.456 4.660 -0.000 0.000 0.306 73 W C 1.866 178.621 176.519 0.392 0.000 1.217 73 W CA 0.361 57.789 57.345 0.137 0.000 1.257 73 W CB -0.564 28.637 29.460 -0.432 0.000 1.145 73 W HN 0.423 nan 8.180 nan 0.000 0.509 74 I N -0.057 120.899 120.570 0.643 0.000 2.567 74 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 74 I C 2.604 179.037 176.117 0.527 0.000 1.184 74 I CA 1.809 63.491 61.300 0.637 0.000 1.451 74 I CB -0.886 37.396 38.000 0.470 0.000 1.089 74 I HN -0.102 nan 8.210 nan 0.000 0.441 75 S N -0.090 115.915 115.700 0.509 0.000 2.345 75 S HA -0.255 4.215 4.470 -0.000 0.000 0.220 75 S C 2.099 176.904 174.600 0.343 0.000 1.031 75 S CA 1.745 60.168 58.200 0.371 0.000 0.996 75 S CB -0.465 62.871 63.200 0.225 0.000 0.882 75 S HN 0.656 nan 8.310 nan 0.000 0.445 76 H N 1.459 120.657 119.070 0.213 0.000 2.352 76 H HA 0.109 4.665 4.556 -0.000 0.000 0.299 76 H C 2.443 177.871 175.328 0.167 0.000 1.097 76 H CA 1.476 57.585 56.048 0.101 0.000 1.311 76 H CB -0.888 28.789 29.762 -0.141 0.000 1.377 76 H HN 0.498 nan 8.280 nan 0.000 0.504 77 A N 0.661 123.734 122.820 0.421 0.000 1.883 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 77 A C 2.211 179.978 177.584 0.306 0.000 1.186 77 A CA 1.648 53.885 52.037 0.333 0.000 0.624 77 A CB -1.078 18.138 19.000 0.360 0.000 0.822 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 F N 0.250 120.345 119.950 0.243 0.000 2.171 78 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 78 F C 2.444 178.406 175.800 0.270 0.000 1.090 78 F CA 1.341 59.473 58.000 0.220 0.000 1.293 78 F CB -0.682 38.398 39.000 0.134 0.000 1.013 78 F HN 0.303 nan 8.300 nan 0.000 0.486 79 c N 0.306 118.918 118.600 0.021 0.000 2.425 79 c HA -0.191 4.379 4.570 -0.000 0.000 0.277 79 c C 2.758 176.910 174.090 0.103 0.000 1.280 79 c CA 1.371 57.701 56.329 0.001 0.000 1.744 79 c CB -1.174 41.410 42.510 0.123 0.000 1.989 79 c HN 0.558 nan 8.230 nan 0.000 0.491 80 Q N -1.175 118.688 119.800 0.106 0.000 2.084 80 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 80 Q C 2.270 178.435 176.000 0.275 0.000 0.978 80 Q CA 1.630 57.467 55.803 0.056 0.000 0.844 80 Q CB -0.298 28.274 28.738 -0.277 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.426 81 W N 0.695 121.986 121.300 -0.014 0.000 2.355 81 W HA -0.247 4.413 4.660 -0.000 0.000 0.309 81 W C 1.856 178.223 176.519 -0.253 0.000 1.206 81 W CA 1.250 58.507 57.345 -0.146 0.000 1.284 81 W CB -0.501 28.904 29.460 -0.092 0.000 1.145 81 W HN 0.164 nan 8.180 nan 0.000 0.502 82 F N 1.248 121.044 119.950 -0.258 0.000 2.063 82 F HA -0.354 4.173 4.527 -0.000 0.000 0.298 82 F C 2.251 177.933 175.800 -0.197 0.000 1.109 82 F CA 3.130 60.945 58.000 -0.308 0.000 1.212 82 F CB -0.875 37.846 39.000 -0.465 0.000 0.973 82 F HN -0.303 nan 8.300 nan 0.000 0.480 83 V N 2.001 121.890 119.914 -0.041 0.000 2.287 83 V HA -0.377 3.742 4.120 -0.000 0.000 0.248 83 V C 2.546 178.529 176.094 -0.185 0.000 1.053 83 V CA 2.552 64.829 62.300 -0.039 0.000 1.027 83 V CB -1.114 30.911 31.823 0.335 0.000 0.646 83 V HN 0.498 nan 8.190 nan 0.000 0.447 84 R N 1.044 121.378 120.500 -0.277 0.000 2.080 84 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 84 R C 2.092 178.072 176.300 -0.533 0.000 1.137 84 R CA 2.321 58.090 56.100 -0.552 0.000 0.943 84 R CB -0.725 28.704 30.300 -1.452 0.000 0.846 84 R HN 0.463 nan 8.270 nan 0.000 0.431 85 E N 0.659 120.482 120.200 -0.628 0.000 2.160 85 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 85 E C 1.953 178.330 176.600 -0.372 0.000 0.991 85 E CA 1.619 57.730 56.400 -0.482 0.000 0.810 85 E CB -0.167 29.300 29.700 -0.389 0.000 0.742 85 E HN 0.544 nan 8.360 nan 0.000 0.466 86 A N -0.002 122.534 122.820 -0.474 0.000 1.930 86 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 86 A C 2.406 179.879 177.584 -0.185 0.000 1.175 86 A CA 1.649 53.444 52.037 -0.403 0.000 0.627 86 A CB -0.850 17.807 19.000 -0.571 0.000 0.815 86 A HN 0.294 nan 8.150 nan 0.000 0.443 87 V N -0.739 119.068 119.914 -0.177 0.000 2.273 87 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 87 V C 2.115 178.215 176.094 0.009 0.000 1.035 87 V CA 1.643 63.902 62.300 -0.069 0.000 1.013 87 V CB -1.390 30.385 31.823 -0.079 0.000 0.652 87 V HN 0.557 nan 8.190 nan 0.000 0.452 88 L N -0.075 121.092 121.223 -0.094 0.000 2.675 88 L HA 0.271 4.611 4.340 -0.000 0.000 0.238 88 L C 1.664 178.465 176.870 -0.116 0.000 1.155 88 L CA 1.751 56.518 54.840 -0.122 0.000 0.881 88 L CB -1.810 40.100 42.059 -0.248 0.000 1.008 88 L HN 0.325 nan 8.230 nan 0.000 0.443 89 T N -2.696 111.881 114.554 0.038 0.000 2.987 89 T HA 0.146 4.496 4.350 -0.000 0.000 0.248 89 T C 0.122 174.952 174.700 0.217 0.000 0.997 89 T CA -0.075 62.082 62.100 0.094 0.000 1.013 89 T CB -0.151 68.708 68.868 -0.015 0.000 1.077 89 T HN 0.255 nan 8.240 nan 0.000 0.483 90 Y N 2.444 122.778 120.300 0.056 0.000 2.526 90 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 90 Y C 1.320 177.190 175.900 -0.049 0.000 1.156 90 Y CA 0.588 58.683 58.100 -0.009 0.000 1.419 90 Y CB 0.051 38.489 38.460 -0.038 0.000 1.250 90 Y HN 0.384 nan 8.280 nan 0.000 0.540 91 G N 3.798 112.184 108.800 -0.690 0.000 2.184 91 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 91 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 91 G C 0.190 174.728 174.900 -0.604 0.000 0.975 91 G CA 0.845 45.525 45.100 -0.700 0.000 0.642 91 G HN 0.760 nan 8.290 nan 0.000 0.536 92 Y N -0.751 119.430 120.300 -0.199 0.000 2.723 92 Y HA 0.407 4.957 4.550 -0.000 0.000 0.272 92 Y C 1.231 177.049 175.900 -0.137 0.000 1.142 92 Y CA 0.244 58.261 58.100 -0.139 0.000 1.217 92 Y CB 0.753 39.153 38.460 -0.101 0.000 1.391 92 Y HN 0.213 nan 8.280 nan 0.000 0.479 93 E N 1.206 121.422 120.200 0.026 0.000 2.158 93 E HA 0.171 4.521 4.350 -0.000 0.000 0.271 93 E C 0.675 177.178 176.600 -0.162 0.000 0.911 93 E CA 0.338 56.707 56.400 -0.052 0.000 0.767 93 E CB 1.803 31.494 29.700 -0.014 0.000 1.120 93 E HN 0.329 nan 8.360 nan 0.000 0.405 94 S N 4.626 120.178 115.700 -0.246 0.000 2.389 94 S HA -0.264 4.206 4.470 -0.000 0.000 0.231 94 S C 1.481 175.805 174.600 -0.460 0.000 1.052 94 S CA 1.353 59.329 58.200 -0.374 0.000 1.053 94 S CB -0.423 62.483 63.200 -0.490 0.000 0.886 94 S HN 0.625 nan 8.310 nan 0.000 0.456 95 H N 0.592 119.482 119.070 -0.300 0.000 2.294 95 H HA 0.172 4.728 4.556 -0.000 0.000 0.306 95 H C 2.240 177.012 175.328 -0.926 0.000 1.065 95 H CA 1.696 57.354 56.048 -0.650 0.000 1.343 95 H CB -0.885 28.503 29.762 -0.623 0.000 1.396 95 H HN 0.479 nan 8.280 nan 0.000 0.506 96 M N 1.064 120.435 119.600 -0.382 0.000 2.260 96 M HA -0.138 4.341 4.480 -0.000 0.000 0.261 96 M C 1.782 178.107 176.300 0.041 0.000 1.066 96 M CA 1.400 56.636 55.300 -0.108 0.000 1.082 96 M CB -0.453 32.169 32.600 0.037 0.000 1.388 96 M HN 0.113 nan 8.290 nan 0.000 0.419 97 T N -0.302 114.230 114.554 -0.037 0.000 2.812 97 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 97 T C 1.663 176.426 174.700 0.105 0.000 1.042 97 T CA 1.600 63.726 62.100 0.043 0.000 1.140 97 T CB -0.288 68.415 68.868 -0.274 0.000 0.870 97 T HN 0.604 nan 8.240 nan 0.000 0.445 98 E N 0.597 120.761 120.200 -0.060 0.000 2.031 98 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 98 E C 1.896 178.612 176.600 0.193 0.000 0.994 98 E CA 1.077 57.486 56.400 0.014 0.000 0.800 98 E CB -0.287 29.378 29.700 -0.058 0.000 0.752 98 E HN 0.615 nan 8.360 nan 0.000 0.447 99 F N 0.251 120.322 119.950 0.201 0.000 2.091 99 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 99 F C 2.276 178.214 175.800 0.230 0.000 1.103 99 F CA 0.019 58.157 58.000 0.229 0.000 1.228 99 F CB -0.150 39.026 39.000 0.294 0.000 0.984 99 F HN 0.175 nan 8.300 nan 0.000 0.477 100 L N 0.144 121.609 121.223 0.403 0.000 2.362 100 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 100 L C 1.757 178.727 176.870 0.167 0.000 1.134 100 L CA 1.240 56.221 54.840 0.234 0.000 0.807 100 L CB -1.346 40.753 42.059 0.067 0.000 0.927 100 L HN 0.128 nan 8.230 nan 0.000 0.447 101 N N -0.655 118.186 118.700 0.234 0.000 2.305 101 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 101 N C 1.466 177.061 175.510 0.141 0.000 1.019 101 N CA 0.605 53.765 53.050 0.184 0.000 0.869 101 N CB 0.127 38.722 38.487 0.180 0.000 1.000 101 N HN 0.128 nan 8.380 nan 0.000 0.431 102 K N 0.815 121.315 120.400 0.166 0.000 2.459 102 K HA 0.160 4.479 4.320 -0.000 0.000 0.193 102 K C 0.361 177.038 176.600 0.130 0.000 1.030 102 K CA 0.215 56.587 56.287 0.142 0.000 1.026 102 K CB -0.155 32.438 32.500 0.155 0.000 0.809 102 K HN 0.253 nan 8.250 nan 0.000 0.504 103 L N -3.443 117.866 121.223 0.144 0.000 2.999 103 L HA 0.522 4.861 4.340 -0.000 0.000 0.274 103 L C -1.559 175.377 176.870 0.110 0.000 1.044 103 L CA -1.105 53.803 54.840 0.112 0.000 0.943 103 L CB 0.947 43.059 42.059 0.088 0.000 1.522 103 L HN -0.343 nan 8.230 nan 0.000 0.400 104 D N 0.277 120.714 120.400 0.061 0.000 2.198 104 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 104 D C -1.449 174.860 176.300 0.015 0.000 1.010 104 D CA 0.355 54.356 54.000 0.003 0.000 0.880 104 D CB 2.144 42.853 40.800 -0.152 0.000 1.209 104 D HN 0.507 nan 8.370 nan 0.000 0.451 105 F N 1.688 121.618 119.950 -0.032 0.000 2.359 105 F HA 0.226 4.753 4.527 -0.000 0.000 0.369 105 F C -0.427 175.350 175.800 -0.038 0.000 1.084 105 F CA -0.803 57.230 58.000 0.055 0.000 1.096 105 F CB 0.600 39.740 39.000 0.232 0.000 1.335 105 F HN 0.227 nan 8.300 nan 0.000 0.457 106 Y N 4.010 124.391 120.300 0.135 0.000 2.584 106 Y HA 0.328 4.878 4.550 -0.000 0.000 0.351 106 Y C -0.029 175.728 175.900 -0.238 0.000 1.030 106 Y CA -0.349 57.721 58.100 -0.051 0.000 1.332 106 Y CB 0.443 38.852 38.460 -0.085 0.000 1.148 106 Y HN 0.095 nan 8.280 nan 0.000 0.528 107 V N 6.464 126.387 119.914 0.014 0.000 2.370 107 V HA 0.226 4.346 4.120 -0.000 0.000 0.283 107 V C -0.237 175.838 176.094 -0.032 0.000 1.023 107 V CA -0.924 61.363 62.300 -0.022 0.000 0.857 107 V CB 1.682 33.573 31.823 0.113 0.000 0.985 107 V HN 0.580 nan 8.190 nan 0.000 0.443 108 L N 8.039 129.219 121.223 -0.071 0.000 2.335 108 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 108 L C -1.609 175.336 176.870 0.124 0.000 1.037 108 L CA -1.875 52.986 54.840 0.034 0.000 0.895 108 L CB 2.089 44.172 42.059 0.040 0.000 1.266 108 L HN 0.440 nan 8.230 nan 0.000 0.439 109 P HA -0.186 nan 4.420 nan 0.000 0.216 109 P C -0.428 176.978 177.300 0.178 0.000 1.167 109 P CA 1.169 64.428 63.100 0.264 0.000 0.914 109 P CB 0.188 32.151 31.700 0.439 0.000 0.793 110 V N -0.287 119.743 119.914 0.193 0.000 2.524 110 V HA 0.136 4.256 4.120 -0.000 0.000 0.297 110 V C 0.900 176.970 176.094 -0.039 0.000 1.035 110 V CA -0.431 61.881 62.300 0.021 0.000 0.867 110 V CB 1.798 33.632 31.823 0.019 0.000 1.004 110 V HN 0.028 nan 8.190 nan 0.000 0.426 111 L N 3.399 124.597 121.223 -0.041 0.000 2.084 111 L HA 0.211 4.551 4.340 -0.000 0.000 0.202 111 L C 1.246 178.043 176.870 -0.121 0.000 1.074 111 L CA 1.671 56.474 54.840 -0.062 0.000 0.757 111 L CB 0.085 42.097 42.059 -0.078 0.000 0.918 111 L HN 0.838 nan 8.230 nan 0.000 0.444 112 N N 0.983 119.628 118.700 -0.091 0.000 3.188 112 N HA 0.095 4.835 4.740 -0.000 0.000 0.279 112 N C 0.996 176.523 175.510 0.028 0.000 1.213 112 N CA 0.070 53.109 53.050 -0.018 0.000 1.138 112 N CB -0.206 38.318 38.487 0.062 0.000 1.417 112 N HN 0.291 nan 8.380 nan 0.000 0.526 113 I N 0.092 120.579 120.570 -0.139 0.000 2.252 113 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 113 I C 1.253 177.311 176.117 -0.098 0.000 1.102 113 I CA 0.819 61.928 61.300 -0.318 0.000 1.385 113 I CB 0.016 37.540 38.000 -0.793 0.000 1.064 113 I HN 0.300 nan 8.210 nan 0.000 0.414 114 D N 1.124 121.511 120.400 -0.021 0.000 2.104 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 114 D C 2.214 178.614 176.300 0.168 0.000 0.994 114 D CA 1.749 55.791 54.000 0.070 0.000 0.830 114 D CB -0.756 40.099 40.800 0.092 0.000 0.959 114 D HN 0.406 nan 8.370 nan 0.000 0.452 115 G N -0.393 108.558 108.800 0.252 0.000 2.418 115 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 115 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 115 G C 1.600 176.822 174.900 0.536 0.000 1.158 115 G CA 0.620 45.991 45.100 0.452 0.000 0.771 115 G HN 0.250 nan 8.290 nan 0.000 0.545 116 Y N 1.294 121.793 120.300 0.332 0.000 2.181 116 Y HA -0.042 4.508 4.550 -0.000 0.000 0.288 116 Y C 2.592 178.730 175.900 0.396 0.000 1.146 116 Y CA 0.953 59.272 58.100 0.365 0.000 1.164 116 Y CB -0.296 38.316 38.460 0.254 0.000 0.982 116 Y HN 0.194 nan 8.280 nan 0.000 0.515 117 I N -1.328 119.394 120.570 0.254 0.000 2.163 117 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 117 I C 2.078 178.323 176.117 0.214 0.000 1.085 117 I CA 1.762 63.160 61.300 0.163 0.000 1.347 117 I CB -0.628 37.467 38.000 0.158 0.000 1.044 117 I HN 0.177 nan 8.210 nan 0.000 0.408 118 Y N 1.734 122.095 120.300 0.102 0.000 2.207 118 Y HA -0.321 4.229 4.550 -0.000 0.000 0.287 118 Y C 2.949 178.927 175.900 0.130 0.000 1.156 118 Y CA 2.086 60.204 58.100 0.030 0.000 1.182 118 Y CB -0.585 37.764 38.460 -0.186 0.000 0.979 118 Y HN 0.347 nan 8.280 nan 0.000 0.521 119 T N -3.914 110.828 114.554 0.313 0.000 2.915 119 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 119 T C 1.629 176.447 174.700 0.196 0.000 1.071 119 T CA 1.342 63.611 62.100 0.282 0.000 1.132 119 T CB -0.805 68.376 68.868 0.523 0.000 0.878 119 T HN 0.458 nan 8.240 nan 0.000 0.479 120 W N 2.117 123.455 121.300 0.064 0.000 2.494 120 W HA 0.096 4.756 4.660 -0.000 0.000 0.286 120 W C 3.034 179.532 176.519 -0.035 0.000 1.218 120 W CA 1.297 58.655 57.345 0.022 0.000 1.313 120 W CB -0.281 29.067 29.460 -0.188 0.000 1.105 120 W HN 0.473 nan 8.180 nan 0.000 0.561 121 T N -3.215 111.407 114.554 0.113 0.000 2.953 121 T HA 0.082 4.432 4.350 -0.000 0.000 0.247 121 T C 1.654 176.243 174.700 -0.185 0.000 1.029 121 T CA 0.806 62.895 62.100 -0.020 0.000 1.144 121 T CB 0.021 68.875 68.868 -0.024 0.000 0.870 121 T HN -0.212 nan 8.240 nan 0.000 0.446 122 K N 0.352 120.480 120.400 -0.453 0.000 2.412 122 K HA 0.319 4.638 4.320 -0.000 0.000 0.201 122 K C 0.130 176.478 176.600 -0.421 0.000 1.275 122 K CA 0.156 56.110 56.287 -0.555 0.000 0.910 122 K CB 0.208 32.103 32.500 -1.008 0.000 1.346 122 K HN 0.251 nan 8.250 nan 0.000 0.490 123 N N 1.375 119.796 118.700 -0.466 0.000 2.577 123 N HA 0.108 4.848 4.740 -0.000 0.000 0.275 123 N C 0.387 175.939 175.510 0.070 0.000 1.091 123 N CA 0.021 53.029 53.050 -0.070 0.000 0.843 123 N CB 1.592 40.192 38.487 0.189 0.000 1.295 123 N HN -0.171 nan 8.380 nan 0.000 0.530 124 R N 2.999 123.479 120.500 -0.034 0.000 2.159 124 R HA 0.086 4.425 4.340 -0.000 0.000 0.237 124 R C 1.018 177.266 176.300 -0.088 0.000 1.131 124 R CA 1.656 57.675 56.100 -0.135 0.000 0.982 124 R CB 0.022 30.145 30.300 -0.294 0.000 0.868 124 R HN 0.541 nan 8.270 nan 0.000 0.453 125 M N -0.543 119.067 119.600 0.018 0.000 2.419 125 M HA 0.078 4.558 4.480 -0.000 0.000 0.252 125 M C -0.361 175.971 176.300 0.054 0.000 1.143 125 M CA -0.304 54.993 55.300 -0.005 0.000 0.985 125 M CB -0.480 32.124 32.600 0.008 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.980 123.311 121.300 0.051 0.000 2.158 126 W HA 0.019 4.679 4.660 -0.000 0.000 0.339 126 W C 0.996 177.552 176.519 0.063 0.000 1.294 126 W CA 0.706 58.119 57.345 0.113 0.000 1.231 126 W CB 0.792 30.432 29.460 0.301 0.000 1.143 126 W HN 0.326 nan 8.180 nan 0.000 0.571 127 R N 2.704 122.830 120.500 -0.624 0.000 2.428 127 R HA 0.095 4.434 4.340 -0.000 0.000 0.193 127 R C 0.416 176.563 176.300 -0.254 0.000 0.852 127 R CA 0.027 55.912 56.100 -0.358 0.000 1.055 127 R CB 0.162 30.175 30.300 -0.478 0.000 1.343 127 R HN 0.321 nan 8.270 nan 0.000 0.655 128 K N 1.295 121.330 120.400 -0.609 0.000 2.136 128 K HA 0.093 4.413 4.320 -0.000 0.000 0.237 128 K C 0.312 177.062 176.600 0.250 0.000 1.048 128 K CA 0.380 56.567 56.287 -0.167 0.000 0.880 128 K CB 0.485 32.836 32.500 -0.248 0.000 1.105 128 K HN 0.201 nan 8.250 nan 0.000 0.507 129 T N -0.925 113.768 114.554 0.231 0.000 2.729 129 T HA 0.181 4.530 4.350 -0.000 0.000 0.298 129 T C 0.779 175.640 174.700 0.268 0.000 1.013 129 T CA -0.535 61.694 62.100 0.215 0.000 0.957 129 T CB 0.521 69.427 68.868 0.064 0.000 1.130 129 T HN 0.347 nan 8.240 nan 0.000 0.526 130 R N 0.479 120.987 120.500 0.013 0.000 2.613 130 R HA 0.255 4.595 4.340 -0.000 0.000 0.361 130 R C 0.484 176.432 176.300 -0.588 0.000 1.072 130 R CA -0.237 55.737 56.100 -0.208 0.000 1.089 130 R CB -0.253 29.905 30.300 -0.238 0.000 1.343 130 R HN 0.848 nan 8.270 nan 0.000 0.571 131 S N 0.320 115.585 115.700 -0.724 0.000 2.580 131 S HA 0.191 4.661 4.470 -0.000 0.000 0.274 131 S C 0.730 174.925 174.600 -0.676 0.000 1.329 131 S CA -0.534 56.834 58.200 -1.387 0.000 1.036 131 S CB 1.252 64.013 63.200 -0.730 0.000 0.919 131 S HN 0.270 nan 8.310 nan 0.000 0.515 132 T N 1.104 115.312 114.554 -0.578 0.000 2.860 132 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 132 T C -0.257 174.407 174.700 -0.061 0.000 1.045 132 T CA -0.784 61.217 62.100 -0.165 0.000 1.071 132 T CB 0.043 68.913 68.868 0.003 0.000 0.985 132 T HN 0.699 nan 8.240 nan 0.000 0.537 133 N N 0.007 118.695 118.700 -0.020 0.000 2.265 133 N HA 0.576 5.316 4.740 -0.000 0.000 0.300 133 N C -0.725 174.791 175.510 0.010 0.000 1.148 133 N CA -0.639 52.420 53.050 0.015 0.000 0.772 133 N CB 2.221 40.696 38.487 -0.020 0.000 1.434 133 N HN 0.970 nan 8.380 nan 0.000 0.481 134 A N -0.369 122.467 122.820 0.026 0.000 2.302 134 A HA 0.594 4.914 4.320 -0.000 0.000 0.285 134 A C 1.103 178.688 177.584 0.001 0.000 1.105 134 A CA 0.373 52.422 52.037 0.020 0.000 0.816 134 A CB -0.131 18.889 19.000 0.033 0.000 1.067 134 A HN 0.906 nan 8.150 nan 0.000 0.489 135 G N -0.182 108.619 108.800 0.000 0.000 2.179 135 G HA2 0.005 3.965 3.960 -0.000 0.000 0.257 135 G HA3 0.005 3.965 3.960 -0.000 0.000 0.257 135 G C 0.318 175.204 174.900 -0.022 0.000 1.010 135 G CA 1.155 46.250 45.100 -0.008 0.000 0.736 135 G HN 2.024 nan 8.290 nan 0.000 0.513 136 T N -2.659 111.880 114.554 -0.025 0.000 2.831 136 T HA 0.522 4.872 4.350 -0.000 0.000 0.333 136 T C 1.203 175.885 174.700 -0.029 0.000 1.684 136 T CA 0.941 63.020 62.100 -0.036 0.000 1.049 136 T CB 0.514 69.341 68.868 -0.068 0.000 1.518 136 T HN 0.533 nan 8.240 nan 0.000 0.491 137 T N 0.069 114.607 114.554 -0.026 0.000 3.067 137 T HA 0.170 4.520 4.350 -0.000 0.000 0.257 137 T C 1.165 175.852 174.700 -0.022 0.000 1.105 137 T CA 0.092 62.181 62.100 -0.018 0.000 1.104 137 T CB -0.465 68.397 68.868 -0.010 0.000 0.925 137 T HN 0.661 nan 8.240 nan 0.000 0.498 138 c N 3.277 121.859 118.600 -0.031 0.000 2.634 138 c HA 0.288 4.858 4.570 -0.000 0.000 0.418 138 c C 0.681 174.763 174.090 -0.015 0.000 1.373 138 c CA -1.019 55.298 56.329 -0.020 0.000 1.756 138 c CB -1.253 41.222 42.510 -0.060 0.000 2.589 138 c HN 0.416 nan 8.230 nan 0.000 0.602 139 I N 2.877 123.477 120.570 0.049 0.000 2.577 139 I HA 0.635 4.805 4.170 -0.000 0.000 0.305 139 I C 0.776 177.026 176.117 0.221 0.000 0.986 139 I CA 0.684 62.015 61.300 0.051 0.000 1.189 139 I CB 0.606 38.562 38.000 -0.073 0.000 1.355 139 I HN 1.013 nan 8.210 nan 0.000 0.476 140 G N 3.787 112.667 108.800 0.133 0.000 2.716 140 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 140 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 140 G C -0.543 174.477 174.900 0.200 0.000 1.337 140 G CA -0.816 44.408 45.100 0.206 0.000 0.829 140 G HN 0.702 nan 8.290 nan 0.000 0.599 141 T N 1.198 115.838 114.554 0.144 0.000 2.876 141 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 141 T C -0.585 174.159 174.700 0.072 0.000 1.014 141 T CA -0.311 61.861 62.100 0.121 0.000 0.986 141 T CB 1.791 70.666 68.868 0.011 0.000 1.021 141 T HN 0.755 nan 8.240 nan 0.000 0.458 142 D N 3.116 123.554 120.400 0.065 0.000 2.338 142 D HA 0.227 4.867 4.640 -0.000 0.000 0.255 142 D C -1.588 174.828 176.300 0.194 0.000 1.237 142 D CA -2.164 51.911 54.000 0.125 0.000 0.883 142 D CB 1.581 42.441 40.800 0.099 0.000 1.087 142 D HN 0.079 nan 8.370 nan 0.000 0.485 143 P HA -0.076 nan 4.420 nan 0.000 0.220 143 P C 0.602 178.204 177.300 0.504 0.000 1.148 143 P CA 0.689 63.902 63.100 0.188 0.000 0.803 143 P CB 0.254 31.912 31.700 -0.069 0.000 0.782 144 N N -0.579 118.512 118.700 0.653 0.000 2.362 144 N HA 0.018 4.757 4.740 -0.000 0.000 0.211 144 N C 0.733 176.501 175.510 0.431 0.000 1.170 144 N CA 0.198 53.635 53.050 0.644 0.000 0.828 144 N CB -0.245 38.556 38.487 0.523 0.000 1.034 144 N HN -0.183 nan 8.380 nan 0.000 0.475 145 R N -1.168 119.552 120.500 0.366 0.000 2.539 145 R HA 0.228 4.567 4.340 -0.000 0.000 0.342 145 R C 0.388 176.870 176.300 0.304 0.000 0.941 145 R CA -0.099 56.143 56.100 0.236 0.000 1.146 145 R CB -0.475 29.882 30.300 0.095 0.000 1.541 145 R HN 0.257 nan 8.270 nan 0.000 0.525 146 N N -0.115 118.792 118.700 0.345 0.000 2.280 146 N HA 0.112 4.852 4.740 -0.000 0.000 0.192 146 N C -0.539 174.981 175.510 0.018 0.000 1.109 146 N CA 0.025 53.200 53.050 0.210 0.000 0.855 146 N CB 0.420 38.908 38.487 0.002 0.000 0.974 146 N HN -0.118 nan 8.380 nan 0.000 0.482 147 F N 0.883 120.903 119.950 0.117 0.000 2.378 147 F HA 0.177 4.704 4.527 -0.000 0.000 0.325 147 F C 1.103 176.943 175.800 0.067 0.000 1.097 147 F CA -0.729 57.241 58.000 -0.050 0.000 1.079 147 F CB 0.606 39.547 39.000 -0.099 0.000 1.240 147 F HN -0.166 nan 8.300 nan 0.000 0.519 148 D N 2.192 122.686 120.400 0.156 0.000 2.745 148 D HA 0.279 4.919 4.640 -0.000 0.000 0.229 148 D C -0.703 175.785 176.300 0.313 0.000 1.088 148 D CA 0.328 54.455 54.000 0.212 0.000 1.054 148 D CB -0.320 40.607 40.800 0.211 0.000 1.132 148 D HN 0.485 nan 8.370 nan 0.000 0.464 149 A N -0.070 122.885 122.820 0.226 0.000 2.605 149 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 149 A C 1.101 178.440 177.584 -0.409 0.000 1.216 149 A CA -0.251 51.758 52.037 -0.046 0.000 0.742 149 A CB 0.891 20.057 19.000 0.276 0.000 1.170 149 A HN 0.229 nan 8.150 nan 0.000 0.443 150 G N 1.080 109.475 108.800 -0.675 0.000 2.296 150 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.282 150 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.282 150 G C 0.357 175.196 174.900 -0.101 0.000 1.014 150 G CA 0.634 45.441 45.100 -0.489 0.000 0.812 150 G HN 1.720 nan 8.290 nan 0.000 0.508 151 W N -1.245 119.964 121.300 -0.151 0.000 2.598 151 W HA 0.091 4.751 4.660 -0.000 0.000 0.334 151 W C 1.415 177.902 176.519 -0.053 0.000 1.006 151 W CA 0.908 58.211 57.345 -0.070 0.000 1.121 151 W CB -0.337 29.088 29.460 -0.059 0.000 1.094 151 W HN 1.013 nan 8.180 nan 0.000 0.558 152 c N 4.754 122.868 118.600 -0.809 0.000 4.259 152 c HA -0.328 4.242 4.570 -0.000 0.000 0.294 152 c C 2.100 175.939 174.090 -0.419 0.000 1.459 152 c CA 2.003 57.825 56.329 -0.846 0.000 2.016 152 c CB -2.459 39.089 42.510 -1.603 0.000 1.274 152 c HN 0.938 nan 8.230 nan 0.000 0.792 153 T N -4.190 110.225 114.554 -0.231 0.000 3.035 153 T HA 0.283 4.633 4.350 -0.000 0.000 0.259 153 T C 0.632 175.273 174.700 -0.099 0.000 1.078 153 T CA 1.414 63.438 62.100 -0.127 0.000 1.132 153 T CB 0.337 69.169 68.868 -0.060 0.000 0.900 153 T HN 0.896 nan 8.240 nan 0.000 0.480 154 T N -0.725 113.772 114.554 -0.095 0.000 2.889 154 T HA 0.488 4.838 4.350 -0.000 0.000 0.315 154 T C 0.400 175.050 174.700 -0.083 0.000 1.291 154 T CA 0.290 62.343 62.100 -0.079 0.000 1.028 154 T CB 0.992 69.820 68.868 -0.067 0.000 1.235 154 T HN 0.873 nan 8.240 nan 0.000 0.491 155 G N 1.517 110.262 108.800 -0.093 0.000 2.390 155 G HA2 0.201 4.161 3.960 -0.000 0.000 0.299 155 G HA3 0.201 4.161 3.960 -0.000 0.000 0.299 155 G C 0.202 175.033 174.900 -0.115 0.000 1.002 155 G CA 0.535 45.566 45.100 -0.114 0.000 0.979 155 G HN 1.374 nan 8.290 nan 0.000 0.513 156 A N -1.410 121.337 122.820 -0.123 0.000 2.587 156 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 156 A C -0.113 177.403 177.584 -0.114 0.000 1.087 156 A CA 0.452 52.414 52.037 -0.125 0.000 0.692 156 A CB 1.643 20.532 19.000 -0.185 0.000 1.291 156 A HN 1.555 nan 8.150 nan 0.000 0.407 157 S N -0.632 115.031 115.700 -0.061 0.000 2.549 157 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 157 S C 0.975 175.628 174.600 0.088 0.000 1.115 157 S CA 0.312 58.508 58.200 -0.005 0.000 1.059 157 S CB 0.984 64.195 63.200 0.019 0.000 1.046 157 S HN 1.362 nan 8.310 nan 0.000 0.506 158 T N 0.091 114.684 114.554 0.066 0.000 3.107 158 T HA 0.197 4.547 4.350 -0.000 0.000 0.249 158 T C 0.011 174.804 174.700 0.155 0.000 1.096 158 T CA -0.200 61.984 62.100 0.141 0.000 1.012 158 T CB -0.198 68.687 68.868 0.028 0.000 0.977 158 T HN 0.471 nan 8.240 nan 0.000 0.527 159 D N 1.740 122.164 120.400 0.039 0.000 2.280 159 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 159 D C -1.939 174.057 176.300 -0.508 0.000 1.082 159 D CA -2.679 51.208 54.000 -0.188 0.000 0.834 159 D CB 2.237 42.972 40.800 -0.108 0.000 1.100 159 D HN -0.120 nan 8.370 nan 0.000 0.486 160 P HA -0.095 nan 4.420 nan 0.000 0.217 160 P C 1.055 178.116 177.300 -0.399 0.000 1.148 160 P CA 0.873 63.294 63.100 -1.133 0.000 0.828 160 P CB 0.229 31.495 31.700 -0.723 0.000 0.783 161 c N -1.316 117.134 118.600 -0.251 0.000 2.511 161 c HA 0.039 4.609 4.570 -0.000 0.000 0.277 161 c C 0.724 174.760 174.090 -0.091 0.000 1.451 161 c CA 0.021 56.280 56.329 -0.118 0.000 1.735 161 c CB -1.872 40.586 42.510 -0.088 0.000 1.704 161 c HN 0.218 nan 8.230 nan 0.000 0.571 162 D N 0.435 120.778 120.400 -0.095 0.000 2.181 162 D HA 0.146 4.786 4.640 -0.000 0.000 0.248 162 D C 1.006 177.265 176.300 -0.068 0.000 1.020 162 D CA -0.421 53.540 54.000 -0.065 0.000 0.891 162 D CB 0.554 41.329 40.800 -0.043 0.000 1.187 162 D HN 0.072 nan 8.370 nan 0.000 0.443 163 E N 0.059 120.188 120.200 -0.118 0.000 2.267 163 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 163 E C 1.045 177.566 176.600 -0.131 0.000 0.998 163 E CA 1.128 57.418 56.400 -0.184 0.000 0.830 163 E CB -0.065 29.517 29.700 -0.196 0.000 0.751 163 E HN 0.551 nan 8.360 nan 0.000 0.491 164 T N -2.374 112.142 114.554 -0.063 0.000 3.215 164 T HA 0.048 4.398 4.350 -0.000 0.000 0.271 164 T C 0.286 175.007 174.700 0.035 0.000 1.012 164 T CA -0.709 61.373 62.100 -0.031 0.000 0.899 164 T CB -0.577 68.250 68.868 -0.068 0.000 1.089 164 T HN -0.055 nan 8.240 nan 0.000 0.552 165 Y N 2.405 122.662 120.300 -0.071 0.000 2.810 165 Y HA 0.140 4.690 4.550 -0.000 0.000 0.332 165 Y C 1.588 177.486 175.900 -0.005 0.000 1.243 165 Y CA -1.331 56.741 58.100 -0.047 0.000 1.537 165 Y CB 0.331 38.770 38.460 -0.034 0.000 1.265 165 Y HN 0.532 nan 8.280 nan 0.000 0.572 166 c N 4.050 122.402 118.600 -0.414 0.000 2.618 166 c HA 0.630 5.200 4.570 -0.000 0.000 0.264 166 c C 1.072 175.006 174.090 -0.259 0.000 1.334 166 c CA -0.003 56.124 56.329 -0.337 0.000 1.731 166 c CB -1.580 40.626 42.510 -0.508 0.000 1.852 166 c HN 1.446 nan 8.230 nan 0.000 0.566 167 G N 0.898 109.075 108.800 -1.038 0.000 2.707 167 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 167 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 167 G C 0.451 175.296 174.900 -0.092 0.000 1.315 167 G CA 0.144 44.896 45.100 -0.580 0.000 0.832 167 G HN 1.096 nan 8.290 nan 0.000 0.573 168 S N -0.532 115.196 115.700 0.046 0.000 2.447 168 S HA 0.484 4.954 4.470 -0.000 0.000 0.233 168 S C 1.152 175.797 174.600 0.075 0.000 1.006 168 S CA 1.924 60.211 58.200 0.145 0.000 0.957 168 S CB 0.034 63.290 63.200 0.092 0.000 0.773 168 S HN 2.488 nan 8.310 nan 0.000 0.507 169 A N -0.001 122.704 122.820 -0.192 0.000 2.583 169 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 169 A C -0.710 176.228 177.584 -1.077 0.000 1.045 169 A CA -0.542 50.982 52.037 -0.856 0.000 0.672 169 A CB 0.083 18.779 19.000 -0.506 0.000 1.283 169 A HN 0.942 nan 8.150 nan 0.000 0.419 170 A N 0.430 122.214 122.820 -1.727 0.000 2.524 170 A HA 0.512 4.832 4.320 -0.000 0.000 0.250 170 A C 0.742 177.937 177.584 -0.649 0.000 1.078 170 A CA 1.287 52.618 52.037 -1.178 0.000 0.761 170 A CB -0.711 17.696 19.000 -0.988 0.000 1.012 170 A HN 1.451 nan 8.150 nan 0.000 0.500 171 E N 0.670 120.534 120.200 -0.560 0.000 3.763 171 E HA -0.231 4.119 4.350 -0.000 0.000 0.319 171 E C 1.223 177.611 176.600 -0.354 0.000 0.804 171 E CA 0.851 56.941 56.400 -0.517 0.000 1.196 171 E CB -1.906 27.506 29.700 -0.481 0.000 1.607 171 E HN 1.066 nan 8.360 nan 0.000 0.431 172 S N -0.228 115.288 115.700 -0.306 0.000 2.442 172 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 172 S C 0.790 175.311 174.600 -0.133 0.000 1.007 172 S CA 0.780 58.864 58.200 -0.194 0.000 0.965 172 S CB 0.113 63.219 63.200 -0.157 0.000 0.773 172 S HN 0.166 nan 8.310 nan 0.000 0.504 173 E N 1.650 121.752 120.200 -0.163 0.000 2.259 173 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 173 E C 0.528 177.059 176.600 -0.116 0.000 1.027 173 E CA -0.248 56.087 56.400 -0.109 0.000 0.838 173 E CB 0.969 30.596 29.700 -0.122 0.000 1.066 173 E HN 0.339 nan 8.360 nan 0.000 0.401 174 K N 1.855 122.230 120.400 -0.041 0.000 2.160 174 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 174 K C 1.298 177.850 176.600 -0.079 0.000 1.047 174 K CA 1.514 57.773 56.287 -0.046 0.000 0.930 174 K CB 0.164 32.665 32.500 0.002 0.000 0.720 174 K HN 0.322 nan 8.250 nan 0.000 0.450 175 E N -0.415 119.733 120.200 -0.087 0.000 2.107 175 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 175 E C 2.055 178.562 176.600 -0.155 0.000 0.982 175 E CA 1.713 58.047 56.400 -0.108 0.000 0.809 175 E CB -0.286 29.343 29.700 -0.118 0.000 0.756 175 E HN 0.443 nan 8.360 nan 0.000 0.459 176 T N -1.237 113.163 114.554 -0.257 0.000 2.942 176 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 176 T C 1.878 176.283 174.700 -0.493 0.000 1.062 176 T CA 0.930 62.751 62.100 -0.464 0.000 1.139 176 T CB -0.020 68.383 68.868 -0.775 0.000 0.883 176 T HN -0.116 nan 8.240 nan 0.000 0.468 177 K N 1.849 122.046 120.400 -0.338 0.000 2.057 177 K HA 0.311 4.631 4.320 -0.000 0.000 0.206 177 K C 2.507 179.027 176.600 -0.133 0.000 1.050 177 K CA 1.180 57.315 56.287 -0.254 0.000 0.935 177 K CB -0.966 31.427 32.500 -0.179 0.000 0.715 177 K HN 0.403 nan 8.250 nan 0.000 0.439 178 A N 0.897 123.668 122.820 -0.081 0.000 1.865 178 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 178 A C 2.241 179.870 177.584 0.074 0.000 1.191 178 A CA 1.794 53.834 52.037 0.004 0.000 0.623 178 A CB -0.889 18.110 19.000 -0.001 0.000 0.826 178 A HN 0.390 nan 8.150 nan 0.000 0.444 179 L N -0.856 120.410 121.223 0.071 0.000 2.017 179 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 179 L C 2.877 179.813 176.870 0.109 0.000 1.073 179 L CA 1.506 56.451 54.840 0.174 0.000 0.745 179 L CB -0.414 41.818 42.059 0.287 0.000 0.894 179 L HN 0.419 nan 8.230 nan 0.000 0.432 180 A N -0.306 122.484 122.820 -0.050 0.000 1.883 180 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 180 A C 1.858 179.498 177.584 0.093 0.000 1.186 180 A CA 2.058 53.970 52.037 -0.209 0.000 0.624 180 A CB -0.747 17.968 19.000 -0.475 0.000 0.822 180 A HN 0.495 nan 8.150 nan 0.000 0.444 181 D N -1.092 119.344 120.400 0.059 0.000 2.092 181 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 181 D C 1.651 178.026 176.300 0.124 0.000 0.994 181 D CA 1.473 55.526 54.000 0.090 0.000 0.828 181 D CB -0.532 40.306 40.800 0.063 0.000 0.963 181 D HN 0.461 nan 8.370 nan 0.000 0.450 182 F N 1.125 121.100 119.950 0.041 0.000 2.134 182 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 182 F C 2.208 178.009 175.800 0.002 0.000 1.097 182 F CA 1.164 59.188 58.000 0.040 0.000 1.264 182 F CB -0.152 38.903 39.000 0.091 0.000 1.001 182 F HN -0.097 nan 8.300 nan 0.000 0.479 183 I N -0.078 120.530 120.570 0.063 0.000 2.252 183 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 183 I C 2.527 178.599 176.117 -0.074 0.000 1.102 183 I CA 1.205 62.464 61.300 -0.069 0.000 1.385 183 I CB -0.504 37.525 38.000 0.049 0.000 1.064 183 I HN 0.082 nan 8.210 nan 0.000 0.414 184 R N 0.720 121.264 120.500 0.075 0.000 2.127 184 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 184 R C 1.669 177.921 176.300 -0.080 0.000 1.134 184 R CA 1.239 57.349 56.100 0.017 0.000 0.975 184 R CB -0.283 30.088 30.300 0.118 0.000 0.865 184 R HN 0.390 nan 8.270 nan 0.000 0.447 185 N N 0.463 119.080 118.700 -0.139 0.000 2.515 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.185 185 N C -0.477 174.881 175.510 -0.252 0.000 1.109 185 N CA 0.665 53.605 53.050 -0.184 0.000 0.903 185 N CB 0.162 38.534 38.487 -0.191 0.000 0.969 185 N HN 0.192 nan 8.380 nan 0.000 0.450 186 N N -0.235 118.282 118.700 -0.305 0.000 2.577 186 N HA 0.030 4.770 4.740 -0.000 0.000 0.275 186 N C 0.201 175.625 175.510 -0.143 0.000 1.091 186 N CA 0.095 52.990 53.050 -0.258 0.000 0.843 186 N CB 1.792 40.009 38.487 -0.450 0.000 1.295 186 N HN -0.048 nan 8.380 nan 0.000 0.530 187 S N 0.922 116.598 115.700 -0.041 0.000 2.409 187 S HA -0.381 4.089 4.470 -0.000 0.000 0.278 187 S C 1.689 176.299 174.600 0.016 0.000 1.400 187 S CA 2.430 60.622 58.200 -0.013 0.000 1.598 187 S CB -1.207 61.988 63.200 -0.010 0.000 2.107 187 S HN 0.686 nan 8.310 nan 0.000 0.693 188 S N 2.187 117.906 115.700 0.030 0.000 2.444 188 S HA 0.374 4.844 4.470 -0.000 0.000 0.223 188 S C 0.872 175.532 174.600 0.100 0.000 1.054 188 S CA 0.181 58.426 58.200 0.076 0.000 0.947 188 S CB -0.688 62.581 63.200 0.116 0.000 0.850 188 S HN 0.637 nan 8.310 nan 0.000 0.527 189 I N 3.182 123.813 120.570 0.101 0.000 2.872 189 I HA 0.002 4.171 4.170 -0.000 0.000 0.287 189 I C 1.016 177.205 176.117 0.120 0.000 1.197 189 I CA 0.005 61.392 61.300 0.145 0.000 1.390 189 I CB 0.365 38.448 38.000 0.138 0.000 1.400 189 I HN 0.236 nan 8.210 nan 0.000 0.544 190 K N 5.135 125.617 120.400 0.137 0.000 2.354 190 K HA 0.387 4.707 4.320 -0.000 0.000 0.194 190 K C 0.244 176.984 176.600 0.234 0.000 1.038 190 K CA 0.198 56.580 56.287 0.158 0.000 1.052 190 K CB 0.859 33.437 32.500 0.129 0.000 0.861 190 K HN 0.682 nan 8.250 nan 0.000 0.535 191 A N 0.481 123.432 122.820 0.217 0.000 2.572 191 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 191 A C -2.036 175.753 177.584 0.342 0.000 1.072 191 A CA -0.636 51.573 52.037 0.287 0.000 0.691 191 A CB 1.298 20.423 19.000 0.208 0.000 1.291 191 A HN 0.129 nan 8.150 nan 0.000 0.404 192 Y N 1.359 121.813 120.300 0.255 0.000 2.346 192 Y HA 0.688 5.238 4.550 -0.000 0.000 0.332 192 Y C -1.746 174.354 175.900 0.335 0.000 0.985 192 Y CA -0.972 57.294 58.100 0.277 0.000 1.112 192 Y CB 1.477 40.048 38.460 0.184 0.000 1.170 192 Y HN 0.597 nan 8.280 nan 0.000 0.447 193 L N 6.123 127.173 121.223 -0.289 0.000 2.376 193 L HA 0.533 4.872 4.340 -0.000 0.000 0.275 193 L C -0.393 176.281 176.870 -0.327 0.000 0.987 193 L CA -0.811 53.968 54.840 -0.100 0.000 0.828 193 L CB 2.206 44.299 42.059 0.057 0.000 1.249 193 L HN 0.652 nan 8.230 nan 0.000 0.409 194 T N 4.450 118.891 114.554 -0.187 0.000 2.786 194 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 194 T C -0.375 174.417 174.700 0.152 0.000 0.992 194 T CA -0.504 61.530 62.100 -0.110 0.000 0.954 194 T CB 0.483 69.250 68.868 -0.169 0.000 0.934 194 T HN 0.259 nan 8.240 nan 0.000 0.440 195 I N 6.257 126.875 120.570 0.079 0.000 2.331 195 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 195 I C 0.644 176.793 176.117 0.054 0.000 0.998 195 I CA -0.479 60.905 61.300 0.139 0.000 1.267 195 I CB 0.653 38.729 38.000 0.127 0.000 1.386 195 I HN 0.692 nan 8.210 nan 0.000 0.476 196 H N 3.214 122.390 119.070 0.176 0.000 2.941 196 H HA 0.643 5.199 4.556 -0.000 0.000 0.344 196 H C -0.565 174.925 175.328 0.270 0.000 1.235 196 H CA -0.591 55.588 56.048 0.218 0.000 1.149 196 H CB 2.657 32.524 29.762 0.175 0.000 1.885 196 H HN 0.640 nan 8.280 nan 0.000 0.558 197 S N 0.242 116.230 115.700 0.480 0.000 2.550 197 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 197 S C -1.458 173.430 174.600 0.480 0.000 1.145 197 S CA -0.811 57.650 58.200 0.435 0.000 0.852 197 S CB 1.655 65.134 63.200 0.465 0.000 1.119 197 S HN 0.610 nan 8.310 nan 0.000 0.465 198 Y N -0.345 120.035 120.300 0.133 0.000 2.772 198 Y HA 0.933 5.483 4.550 -0.000 0.000 0.324 198 Y C 1.004 176.877 175.900 -0.045 0.000 1.169 198 Y CA -0.546 57.558 58.100 0.007 0.000 1.198 198 Y CB 0.813 39.194 38.460 -0.132 0.000 1.402 198 Y HN 0.793 nan 8.280 nan 0.000 0.577 199 S N -2.321 113.446 115.700 0.112 0.000 1.382 199 S HA -0.166 4.304 4.470 -0.000 0.000 0.250 199 S C -0.429 174.056 174.600 -0.192 0.000 0.680 199 S CA 0.114 58.275 58.200 -0.065 0.000 0.978 199 S CB -1.003 62.081 63.200 -0.194 0.000 0.958 199 S HN 0.790 nan 8.310 nan 0.000 0.493 200 Q N 0.364 119.958 119.800 -0.345 0.000 2.440 200 Q HA -0.102 4.238 4.340 -0.000 0.000 0.325 200 Q C -0.832 174.527 176.000 -1.069 0.000 1.454 200 Q CA 1.143 56.317 55.803 -1.048 0.000 0.828 200 Q CB -1.164 27.130 28.738 -0.740 0.000 1.104 200 Q HN 0.663 nan 8.270 nan 0.000 0.358 201 M N 0.895 120.097 119.600 -0.663 0.000 2.531 201 M HA 0.631 5.111 4.480 -0.000 0.000 0.286 201 M C -0.643 175.599 176.300 -0.096 0.000 1.232 201 M CA -0.802 54.327 55.300 -0.285 0.000 0.877 201 M CB 2.234 34.703 32.600 -0.219 0.000 1.726 201 M HN 0.164 nan 8.290 nan 0.000 0.463 202 I N 3.278 123.837 120.570 -0.019 0.000 2.439 202 I HA 0.450 4.619 4.170 -0.000 0.000 0.283 202 I C -1.322 174.793 176.117 -0.004 0.000 1.023 202 I CA -0.483 60.730 61.300 -0.144 0.000 1.100 202 I CB 1.416 39.275 38.000 -0.235 0.000 1.238 202 I HN 0.501 nan 8.210 nan 0.000 0.445 203 L N 7.268 128.461 121.223 -0.050 0.000 2.334 203 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 203 L C -0.826 176.049 176.870 0.008 0.000 1.013 203 L CA -0.810 53.971 54.840 -0.098 0.000 0.816 203 L CB 1.501 43.442 42.059 -0.196 0.000 1.278 203 L HN 0.445 nan 8.230 nan 0.000 0.431 204 Y N 0.532 120.749 120.300 -0.139 0.000 2.634 204 Y HA 0.765 5.315 4.550 -0.000 0.000 0.340 204 Y C -2.847 172.815 175.900 -0.396 0.000 1.058 204 Y CA -3.597 54.288 58.100 -0.358 0.000 1.081 204 Y CB 0.240 38.408 38.460 -0.485 0.000 1.295 204 Y HN 0.296 nan 8.280 nan 0.000 0.487 205 P HA 0.008 nan 4.420 nan 0.000 0.267 205 P C -1.414 175.518 177.300 -0.614 0.000 1.195 205 P CA 0.723 63.374 63.100 -0.748 0.000 0.773 205 P CB 0.206 31.028 31.700 -1.464 0.000 0.837 206 Y N -0.298 119.794 120.300 -0.345 0.000 2.528 206 Y HA 0.331 4.880 4.550 -0.000 0.000 0.335 206 Y C 1.571 177.268 175.900 -0.339 0.000 1.093 206 Y CA 0.146 58.011 58.100 -0.392 0.000 1.134 206 Y CB 1.766 39.886 38.460 -0.566 0.000 1.253 206 Y HN 0.240 nan 8.280 nan 0.000 0.478 207 S N -0.246 115.405 115.700 -0.082 0.000 2.527 207 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 207 S C 1.334 175.910 174.600 -0.040 0.000 1.059 207 S CA 0.090 58.250 58.200 -0.067 0.000 0.919 207 S CB -0.070 63.126 63.200 -0.006 0.000 0.805 207 S HN 0.782 nan 8.310 nan 0.000 0.500 208 Y N 1.832 122.144 120.300 0.020 0.000 2.519 208 Y HA 0.488 5.038 4.550 -0.000 0.000 0.287 208 Y C 0.238 176.056 175.900 -0.136 0.000 1.128 208 Y CA -0.034 58.041 58.100 -0.041 0.000 1.282 208 Y CB -0.233 38.239 38.460 0.020 0.000 1.027 208 Y HN 0.076 nan 8.280 nan 0.000 0.551 209 D N -2.059 118.103 120.400 -0.396 0.000 2.661 209 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 209 D C -0.385 175.716 176.300 -0.331 0.000 1.210 209 D CA -0.837 52.954 54.000 -0.349 0.000 0.826 209 D CB 0.710 41.314 40.800 -0.327 0.000 1.542 209 D HN -0.000 nan 8.370 nan 0.000 0.447 210 Y N 1.056 121.296 120.300 -0.100 0.000 2.574 210 Y HA -0.048 4.501 4.550 -0.000 0.000 0.294 210 Y C 1.240 177.097 175.900 -0.070 0.000 1.142 210 Y CA 0.307 58.362 58.100 -0.075 0.000 1.314 210 Y CB 0.004 38.433 38.460 -0.051 0.000 0.991 210 Y HN 0.252 nan 8.280 nan 0.000 0.555 211 K N 1.200 121.606 120.400 0.010 0.000 2.397 211 K HA 0.122 4.442 4.320 -0.000 0.000 0.265 211 K C -0.664 176.002 176.600 0.110 0.000 0.982 211 K CA 0.016 56.303 56.287 0.000 0.000 0.931 211 K CB 0.535 32.957 32.500 -0.131 0.000 0.943 211 K HN 0.131 nan 8.250 nan 0.000 0.501 212 L N 2.130 123.430 121.223 0.128 0.000 2.325 212 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 212 L C -1.949 175.032 176.870 0.184 0.000 1.023 212 L CA -2.687 52.240 54.840 0.144 0.000 0.811 212 L CB 1.591 43.700 42.059 0.083 0.000 1.249 212 L HN 0.712 nan 8.230 nan 0.000 0.431 213 P HA 0.013 nan 4.420 nan 0.000 0.275 213 P C 0.328 177.658 177.300 0.050 0.000 1.228 213 P CA -0.286 62.786 63.100 -0.046 0.000 0.786 213 P CB 0.932 32.170 31.700 -0.770 0.000 0.927 214 E N 3.685 123.975 120.200 0.151 0.000 2.136 214 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 214 E C 0.454 177.089 176.600 0.058 0.000 1.019 214 E CA 2.015 58.479 56.400 0.107 0.000 0.819 214 E CB -0.577 29.193 29.700 0.116 0.000 0.739 214 E HN 0.537 nan 8.360 nan 0.000 0.458 215 N N 1.082 119.808 118.700 0.042 0.000 2.376 215 N HA -0.038 4.701 4.740 -0.000 0.000 0.249 215 N C 0.580 176.041 175.510 -0.082 0.000 1.140 215 N CA 0.497 53.541 53.050 -0.010 0.000 0.870 215 N CB -0.962 37.508 38.487 -0.029 0.000 1.124 215 N HN 0.355 nan 8.380 nan 0.000 0.505 216 N N 0.314 118.974 118.700 -0.067 0.000 2.272 216 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 216 N C 1.440 176.894 175.510 -0.092 0.000 1.014 216 N CA 1.371 54.373 53.050 -0.080 0.000 0.870 216 N CB -0.147 38.374 38.487 0.055 0.000 0.975 216 N HN 0.274 nan 8.380 nan 0.000 0.433 217 A N 0.546 123.347 122.820 -0.032 0.000 1.898 217 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 217 A C 2.194 179.770 177.584 -0.013 0.000 1.183 217 A CA 1.142 53.178 52.037 -0.001 0.000 0.622 217 A CB -0.741 18.277 19.000 0.031 0.000 0.824 217 A HN 0.522 nan 8.150 nan 0.000 0.444 218 E N 0.202 120.401 120.200 -0.002 0.000 2.051 218 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 218 E C 1.875 178.450 176.600 -0.042 0.000 0.991 218 E CA 1.239 57.676 56.400 0.063 0.000 0.799 218 E CB -0.261 29.524 29.700 0.141 0.000 0.748 218 E HN 0.582 nan 8.360 nan 0.000 0.449 219 L N 1.198 122.299 121.223 -0.202 0.000 2.131 219 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 219 L C 2.740 179.308 176.870 -0.503 0.000 1.092 219 L CA 1.086 55.684 54.840 -0.403 0.000 0.759 219 L CB -0.664 40.907 42.059 -0.813 0.000 0.903 219 L HN 0.349 nan 8.230 nan 0.000 0.435 220 N N 0.200 118.656 118.700 -0.407 0.000 2.142 220 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 220 N C 1.605 177.118 175.510 0.005 0.000 1.023 220 N CA 1.069 54.072 53.050 -0.079 0.000 0.852 220 N CB 0.071 38.613 38.487 0.091 0.000 0.998 220 N HN 0.327 nan 8.380 nan 0.000 0.424 221 N N 1.832 120.516 118.700 -0.027 0.000 2.039 221 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 221 N C 1.945 177.386 175.510 -0.115 0.000 1.044 221 N CA 0.500 53.537 53.050 -0.022 0.000 0.847 221 N CB -0.751 37.762 38.487 0.044 0.000 1.030 221 N HN 0.289 nan 8.380 nan 0.000 0.422 222 L N 0.893 122.021 121.223 -0.159 0.000 2.021 222 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 222 L C 2.139 178.804 176.870 -0.342 0.000 1.074 222 L CA 1.787 56.457 54.840 -0.285 0.000 0.760 222 L CB -0.447 41.354 42.059 -0.431 0.000 0.889 222 L HN 0.142 nan 8.230 nan 0.000 0.433 223 A N -0.296 122.358 122.820 -0.277 0.000 1.933 223 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 223 A C 2.332 179.466 177.584 -0.750 0.000 1.175 223 A CA 2.057 53.889 52.037 -0.342 0.000 0.628 223 A CB -0.496 18.571 19.000 0.113 0.000 0.814 223 A HN 0.503 nan 8.150 nan 0.000 0.444 224 K N -0.313 119.552 120.400 -0.893 0.000 2.057 224 K HA -0.022 4.297 4.320 -0.000 0.000 0.206 224 K C 2.120 178.345 176.600 -0.626 0.000 1.050 224 K CA 1.198 56.810 56.287 -1.124 0.000 0.935 224 K CB -0.345 31.848 32.500 -0.512 0.000 0.715 224 K HN 0.331 nan 8.250 nan 0.000 0.439 225 A N 1.179 123.702 122.820 -0.495 0.000 1.877 225 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 225 A C 2.384 179.414 177.584 -0.922 0.000 1.186 225 A CA 1.901 53.603 52.037 -0.558 0.000 0.620 225 A CB -0.992 17.779 19.000 -0.381 0.000 0.822 225 A HN 0.486 nan 8.150 nan 0.000 0.443 226 A N -0.108 122.153 122.820 -0.931 0.000 1.933 226 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 226 A C 2.253 179.535 177.584 -0.503 0.000 1.175 226 A CA 2.143 53.717 52.037 -0.772 0.000 0.628 226 A CB -1.161 17.546 19.000 -0.488 0.000 0.814 226 A HN 1.178 nan 8.150 nan 0.000 0.444 227 V N -2.215 117.423 119.914 -0.459 0.000 2.871 227 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 227 V C 2.041 177.986 176.094 -0.249 0.000 1.082 227 V CA 2.171 64.288 62.300 -0.304 0.000 1.105 227 V CB -0.671 31.052 31.823 -0.168 0.000 0.713 227 V HN 0.537 nan 8.190 nan 0.000 0.473 228 K N 0.794 121.014 120.400 -0.300 0.000 2.005 228 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 228 K C 2.287 178.766 176.600 -0.201 0.000 1.044 228 K CA 1.583 57.746 56.287 -0.208 0.000 0.942 228 K CB -0.160 32.214 32.500 -0.209 0.000 0.727 228 K HN 0.501 nan 8.250 nan 0.000 0.439 229 E N 1.325 121.354 120.200 -0.285 0.000 2.049 229 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 229 E C 1.990 178.496 176.600 -0.156 0.000 1.007 229 E CA 1.653 57.941 56.400 -0.187 0.000 0.809 229 E CB -0.434 29.126 29.700 -0.233 0.000 0.749 229 E HN 0.372 nan 8.360 nan 0.000 0.450 230 L N -0.247 120.845 121.223 -0.219 0.000 2.042 230 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 230 L C 2.257 179.014 176.870 -0.188 0.000 1.076 230 L CA 1.788 56.491 54.840 -0.227 0.000 0.749 230 L CB -0.428 41.391 42.059 -0.400 0.000 0.893 230 L HN 0.310 nan 8.230 nan 0.000 0.432 231 A N -0.924 121.800 122.820 -0.160 0.000 2.121 231 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 231 A C 2.277 179.803 177.584 -0.096 0.000 1.154 231 A CA 1.601 53.584 52.037 -0.091 0.000 0.679 231 A CB -1.035 17.936 19.000 -0.048 0.000 0.795 231 A HN 0.668 nan 8.150 nan 0.000 0.458 232 T N -1.361 113.122 114.554 -0.119 0.000 2.622 232 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 232 T C 1.692 176.274 174.700 -0.197 0.000 1.047 232 T CA 1.634 63.662 62.100 -0.120 0.000 1.159 232 T CB -0.616 68.196 68.868 -0.093 0.000 0.863 232 T HN 0.108 nan 8.240 nan 0.000 0.422 233 L N 0.760 121.783 121.223 -0.334 0.000 1.951 233 L HA -0.070 4.269 4.340 -0.000 0.000 0.222 233 L C 2.187 178.574 176.870 -0.805 0.000 1.078 233 L CA 1.962 56.374 54.840 -0.713 0.000 0.778 233 L CB -0.928 40.435 42.059 -1.160 0.000 0.893 233 L HN 0.534 nan 8.230 nan 0.000 0.436 234 Y N -1.977 118.324 120.300 0.002 0.000 2.588 234 Y HA 0.507 5.057 4.550 -0.000 0.000 0.247 234 Y C 1.458 177.367 175.900 0.015 0.000 1.157 234 Y CA -0.082 58.024 58.100 0.010 0.000 1.215 234 Y CB -0.094 38.373 38.460 0.011 0.000 1.245 234 Y HN 0.188 nan 8.280 nan 0.000 0.534 235 G N 0.984 109.815 108.800 0.052 0.000 2.160 235 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 235 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 235 G C -0.001 174.955 174.900 0.092 0.000 1.022 235 G CA 0.340 45.475 45.100 0.058 0.000 0.741 235 G HN 0.243 nan 8.290 nan 0.000 0.508 236 T N 0.677 115.303 114.554 0.120 0.000 2.814 236 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 236 T C 0.638 175.452 174.700 0.191 0.000 0.956 236 T CA 0.162 62.362 62.100 0.166 0.000 1.123 236 T CB 0.994 69.990 68.868 0.214 0.000 0.902 236 T HN 0.276 nan 8.240 nan 0.000 0.528 237 K N 3.049 123.565 120.400 0.193 0.000 2.349 237 K HA 0.270 4.590 4.320 -0.000 0.000 0.289 237 K C -1.087 175.687 176.600 0.290 0.000 1.064 237 K CA 0.039 56.438 56.287 0.187 0.000 0.947 237 K CB 0.142 32.702 32.500 0.101 0.000 1.007 237 K HN 0.450 nan 8.250 nan 0.000 0.478 238 Y N 1.382 121.708 120.300 0.043 0.000 2.328 238 Y HA 0.213 4.763 4.550 -0.000 0.000 0.336 238 Y C 0.468 176.442 175.900 0.124 0.000 0.960 238 Y CA -1.015 57.119 58.100 0.057 0.000 1.134 238 Y CB 1.255 39.732 38.460 0.029 0.000 1.166 238 Y HN 0.603 nan 8.280 nan 0.000 0.464 239 T N 1.334 115.935 114.554 0.078 0.000 2.847 239 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 239 T C -0.929 173.850 174.700 0.132 0.000 0.984 239 T CA -0.329 61.792 62.100 0.035 0.000 0.988 239 T CB 1.248 70.051 68.868 -0.108 0.000 1.040 239 T HN 0.534 nan 8.240 nan 0.000 0.528 240 Y N -2.640 117.636 120.300 -0.040 0.000 2.713 240 Y HA 0.772 5.322 4.550 -0.000 0.000 0.335 240 Y C -0.220 175.661 175.900 -0.031 0.000 1.222 240 Y CA -0.859 57.225 58.100 -0.026 0.000 1.061 240 Y CB 0.866 39.344 38.460 0.031 0.000 1.314 240 Y HN 1.274 nan 8.280 nan 0.000 0.453 241 G N -0.205 108.590 108.800 -0.007 0.000 2.369 241 G HA2 0.321 4.281 3.960 -0.000 0.000 0.295 241 G HA3 0.321 4.281 3.960 -0.000 0.000 0.295 241 G C -3.567 170.765 174.900 -0.945 0.000 1.298 241 G CA -0.872 44.062 45.100 -0.276 0.000 0.940 241 G HN 0.582 nan 8.290 nan 0.000 0.536 242 P HA 0.231 nan 4.420 nan 0.000 0.276 242 P C 1.382 178.391 177.300 -0.484 0.000 1.230 242 P CA 0.798 63.347 63.100 -0.918 0.000 0.776 242 P CB 1.059 32.461 31.700 -0.497 0.000 0.888 243 G N 4.090 112.637 108.800 -0.422 0.000 2.649 243 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.220 243 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.220 243 G C 1.622 176.399 174.900 -0.206 0.000 1.189 243 G CA 1.479 46.405 45.100 -0.290 0.000 0.777 243 G HN 0.585 nan 8.290 nan 0.000 0.602 244 A N 0.176 122.905 122.820 -0.152 0.000 1.884 244 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 244 A C 2.638 180.269 177.584 0.078 0.000 1.197 244 A CA 3.575 55.554 52.037 -0.096 0.000 0.637 244 A CB -1.179 17.699 19.000 -0.204 0.000 0.827 244 A HN 0.699 nan 8.150 nan 0.000 0.450 245 T N -4.030 110.568 114.554 0.073 0.000 3.035 245 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 245 T C 1.758 176.420 174.700 -0.063 0.000 1.078 245 T CA 1.432 63.566 62.100 0.057 0.000 1.132 245 T CB -0.500 68.374 68.868 0.011 0.000 0.900 245 T HN 0.387 nan 8.240 nan 0.000 0.480 246 T N 1.772 116.237 114.554 -0.150 0.000 2.732 246 T HA 0.249 4.598 4.350 -0.000 0.000 0.261 246 T C 1.783 176.356 174.700 -0.212 0.000 1.040 246 T CA 0.895 62.877 62.100 -0.197 0.000 1.145 246 T CB -0.118 68.596 68.868 -0.256 0.000 0.866 246 T HN 0.356 nan 8.240 nan 0.000 0.427 247 I N -0.696 119.701 120.570 -0.288 0.000 3.341 247 I HA 0.258 4.428 4.170 -0.000 0.000 0.243 247 I C -0.832 175.042 176.117 -0.404 0.000 1.094 247 I CA 0.005 61.026 61.300 -0.465 0.000 1.507 247 I CB 0.966 38.543 38.000 -0.704 0.000 1.441 247 I HN 0.354 nan 8.210 nan 0.000 0.465 248 Y N -1.896 118.359 120.300 -0.075 0.000 2.823 248 Y HA 0.447 4.997 4.550 -0.000 0.000 0.377 248 Y C -3.220 172.627 175.900 -0.088 0.000 1.158 248 Y CA -3.112 54.953 58.100 -0.058 0.000 1.269 248 Y CB -0.818 37.612 38.460 -0.050 0.000 1.444 248 Y HN -0.104 nan 8.280 nan 0.000 0.497 249 P HA 0.603 nan 4.420 nan 0.000 0.276 249 P C -0.985 176.373 177.300 0.097 0.000 1.230 249 P CA 0.460 63.552 63.100 -0.014 0.000 0.776 249 P CB 1.073 32.666 31.700 -0.178 0.000 0.888 250 A N 2.464 125.341 122.820 0.095 0.000 2.522 250 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 250 A C -0.329 177.329 177.584 0.123 0.000 1.047 250 A CA -0.426 51.674 52.037 0.106 0.000 0.935 250 A CB 0.390 19.522 19.000 0.219 0.000 1.451 250 A HN 0.507 nan 8.150 nan 0.000 0.398 251 A N 0.905 123.779 122.820 0.091 0.000 2.280 251 A HA 0.723 5.043 4.320 -0.000 0.000 0.268 251 A C 1.582 179.257 177.584 0.152 0.000 1.111 251 A CA 0.512 52.637 52.037 0.147 0.000 0.814 251 A CB -0.163 18.862 19.000 0.043 0.000 1.093 251 A HN 2.789 nan 8.150 nan 0.000 0.498 252 G N -1.394 107.534 108.800 0.214 0.000 2.155 252 G HA2 0.037 3.997 3.960 -0.000 0.000 0.257 252 G HA3 0.037 3.997 3.960 -0.000 0.000 0.257 252 G C 0.763 175.898 174.900 0.392 0.000 0.983 252 G CA 0.737 46.039 45.100 0.336 0.000 0.676 252 G HN 1.846 nan 8.290 nan 0.000 0.528 253 G N -0.192 108.794 108.800 0.310 0.000 2.444 253 G HA2 0.581 4.541 3.960 -0.000 0.000 0.268 253 G HA3 0.581 4.541 3.960 -0.000 0.000 0.268 253 G C 1.180 176.138 174.900 0.096 0.000 1.203 253 G CA 0.869 46.096 45.100 0.213 0.000 0.835 253 G HN 1.227 nan 8.290 nan 0.000 0.543 254 S N 0.608 116.159 115.700 -0.249 0.000 2.402 254 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 254 S C 1.736 176.240 174.600 -0.160 0.000 1.021 254 S CA 1.558 59.358 58.200 -0.667 0.000 0.974 254 S CB -0.161 62.445 63.200 -0.989 0.000 0.800 254 S HN 0.691 nan 8.310 nan 0.000 0.484 255 D N 1.805 122.239 120.400 0.058 0.000 2.144 255 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 255 D C 1.137 177.513 176.300 0.128 0.000 0.978 255 D CA 1.309 55.423 54.000 0.189 0.000 0.833 255 D CB -0.767 40.124 40.800 0.151 0.000 0.961 255 D HN 0.293 nan 8.370 nan 0.000 0.470 256 D N -0.448 120.057 120.400 0.176 0.000 2.162 256 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 256 D C 1.658 178.182 176.300 0.375 0.000 0.967 256 D CA 0.501 54.679 54.000 0.297 0.000 0.840 256 D CB -0.627 40.482 40.800 0.514 0.000 0.972 256 D HN 0.391 nan 8.370 nan 0.000 0.482 257 W N 2.027 123.397 121.300 0.116 0.000 2.379 257 W HA -0.109 4.551 4.660 -0.000 0.000 0.307 257 W C 2.253 178.757 176.519 -0.024 0.000 1.200 257 W CA 2.286 59.676 57.345 0.076 0.000 1.297 257 W CB -0.251 29.258 29.460 0.082 0.000 1.140 257 W HN -0.060 nan 8.180 nan 0.000 0.507 258 A N -0.412 122.346 122.820 -0.103 0.000 1.877 258 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 258 A C 1.885 179.290 177.584 -0.298 0.000 1.186 258 A CA 1.681 53.456 52.037 -0.436 0.000 0.620 258 A CB -1.731 16.977 19.000 -0.485 0.000 0.822 258 A HN 0.568 nan 8.150 nan 0.000 0.443 259 Y N 1.328 121.515 120.300 -0.189 0.000 2.053 259 Y HA -0.275 4.274 4.550 -0.000 0.000 0.277 259 Y C 1.673 177.480 175.900 -0.155 0.000 1.159 259 Y CA 2.373 60.372 58.100 -0.168 0.000 1.125 259 Y CB -0.297 38.045 38.460 -0.197 0.000 0.969 259 Y HN 0.350 nan 8.280 nan 0.000 0.492 260 D N -0.271 120.117 120.400 -0.021 0.000 2.384 260 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 260 D C 1.677 177.810 176.300 -0.279 0.000 0.976 260 D CA 0.747 54.712 54.000 -0.059 0.000 0.915 260 D CB -0.099 40.800 40.800 0.165 0.000 0.896 260 D HN 0.547 nan 8.370 nan 0.000 0.523 261 Q N -0.894 118.633 119.800 -0.454 0.000 2.424 261 Q HA 0.126 4.466 4.340 -0.000 0.000 0.204 261 Q C 1.405 177.184 176.000 -0.370 0.000 0.933 261 Q CA 0.713 56.209 55.803 -0.512 0.000 0.929 261 Q CB 1.171 29.426 28.738 -0.805 0.000 1.037 261 Q HN 0.388 nan 8.270 nan 0.000 0.511 262 G N 0.667 109.231 108.800 -0.394 0.000 2.260 262 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.179 262 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.179 262 G C 0.074 174.779 174.900 -0.325 0.000 1.002 262 G CA -0.476 44.418 45.100 -0.343 0.000 0.677 262 G HN 0.234 nan 8.290 nan 0.000 0.486 263 I N 2.588 122.978 120.570 -0.300 0.000 2.389 263 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 263 I C 1.640 177.634 176.117 -0.206 0.000 1.117 263 I CA -0.283 60.932 61.300 -0.142 0.000 1.317 263 I CB 1.043 39.029 38.000 -0.024 0.000 1.431 263 I HN -0.097 nan 8.210 nan 0.000 0.521 264 K N 4.909 125.171 120.400 -0.230 0.000 2.283 264 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 264 K C -0.267 176.109 176.600 -0.373 0.000 1.048 264 K CA 1.152 57.225 56.287 -0.357 0.000 0.948 264 K CB -0.150 32.053 32.500 -0.496 0.000 0.742 264 K HN 0.460 nan 8.250 nan 0.000 0.458 265 Y N 0.022 120.379 120.300 0.095 0.000 2.712 265 Y HA 0.280 4.830 4.550 -0.000 0.000 0.328 265 Y C -0.073 175.859 175.900 0.053 0.000 0.995 265 Y CA -0.644 57.499 58.100 0.072 0.000 1.283 265 Y CB 1.496 40.116 38.460 0.267 0.000 1.092 265 Y HN -0.269 nan 8.280 nan 0.000 0.519 266 S N 4.424 120.016 115.700 -0.181 0.000 2.707 266 S HA 0.787 5.257 4.470 -0.000 0.000 0.303 266 S C -1.284 173.115 174.600 -0.335 0.000 1.132 266 S CA -0.446 57.768 58.200 0.023 0.000 1.046 266 S CB 0.179 63.477 63.200 0.164 0.000 1.004 266 S HN 0.409 nan 8.310 nan 0.000 0.483 267 F N 1.425 121.500 119.950 0.208 0.000 2.588 267 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 267 F C 0.446 176.319 175.800 0.123 0.000 1.069 267 F CA -0.804 57.257 58.000 0.101 0.000 0.931 267 F CB 2.408 41.394 39.000 -0.023 0.000 1.260 267 F HN 0.245 nan 8.300 nan 0.000 0.465 268 T N 2.373 117.044 114.554 0.195 0.000 2.797 268 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 268 T C -1.164 173.613 174.700 0.129 0.000 0.991 268 T CA -0.411 61.793 62.100 0.173 0.000 0.979 268 T CB 0.444 69.298 68.868 -0.023 0.000 0.943 268 T HN 0.175 nan 8.240 nan 0.000 0.444 269 F N 2.194 122.216 119.950 0.120 0.000 2.436 269 F HA 0.404 4.931 4.527 -0.000 0.000 0.340 269 F C 0.878 176.757 175.800 0.131 0.000 1.113 269 F CA -1.029 57.044 58.000 0.122 0.000 1.022 269 F CB 1.372 40.420 39.000 0.080 0.000 1.128 269 F HN 0.335 nan 8.300 nan 0.000 0.466 270 E N 5.267 125.597 120.200 0.216 0.000 2.149 270 E HA 0.318 4.668 4.350 -0.000 0.000 0.255 270 E C -0.200 176.481 176.600 0.134 0.000 0.888 270 E CA -0.222 56.264 56.400 0.144 0.000 0.742 270 E CB 1.408 31.093 29.700 -0.024 0.000 1.164 270 E HN 0.558 nan 8.360 nan 0.000 0.422 271 L N 1.261 122.632 121.223 0.246 0.000 2.475 271 L HA 0.328 4.667 4.340 -0.000 0.000 0.212 271 L C 1.270 178.269 176.870 0.213 0.000 1.204 271 L CA -0.664 54.340 54.840 0.273 0.000 0.843 271 L CB 0.073 42.280 42.059 0.246 0.000 1.360 271 L HN 0.233 nan 8.230 nan 0.000 0.527 272 R N 0.441 121.076 120.500 0.224 0.000 2.758 272 R HA -0.017 4.323 4.340 -0.000 0.000 0.263 272 R C -0.646 175.751 176.300 0.162 0.000 1.010 272 R CA -0.022 56.180 56.100 0.170 0.000 1.114 272 R CB 0.129 30.519 30.300 0.150 0.000 0.985 272 R HN 0.654 nan 8.270 nan 0.000 0.439 273 D N 0.813 121.247 120.400 0.057 0.000 2.625 273 D HA 0.126 4.765 4.640 -0.000 0.000 0.213 273 D C 0.200 176.539 176.300 0.064 0.000 1.271 273 D CA -0.262 53.759 54.000 0.035 0.000 1.161 273 D CB 0.260 41.055 40.800 -0.008 0.000 1.173 273 D HN 0.246 nan 8.370 nan 0.000 0.549 274 K N -1.592 118.806 120.400 -0.003 0.000 2.374 274 K HA 0.422 4.741 4.320 -0.000 0.000 0.202 274 K C 0.397 177.013 176.600 0.028 0.000 1.040 274 K CA 0.333 56.651 56.287 0.053 0.000 1.085 274 K CB 1.399 33.901 32.500 0.004 0.000 0.873 274 K HN 0.607 nan 8.250 nan 0.000 0.539 275 G N 1.142 109.797 108.800 -0.240 0.000 2.813 275 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.194 275 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.194 275 G C 0.850 175.532 174.900 -0.364 0.000 1.010 275 G CA 0.080 44.979 45.100 -0.334 0.000 0.771 275 G HN 0.119 nan 8.290 nan 0.000 0.485 276 R N 0.250 120.554 120.500 -0.327 0.000 2.115 276 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 276 R C 1.941 177.874 176.300 -0.611 0.000 1.133 276 R CA 2.718 58.545 56.100 -0.455 0.000 0.935 276 R CB -0.652 29.369 30.300 -0.466 0.000 0.853 276 R HN 0.557 nan 8.270 nan 0.000 0.433 277 Y N -1.509 118.641 120.300 -0.251 0.000 2.483 277 Y HA 0.318 4.868 4.550 -0.000 0.000 0.258 277 Y C 1.580 177.245 175.900 -0.391 0.000 1.083 277 Y CA 0.031 57.987 58.100 -0.239 0.000 1.283 277 Y CB 0.647 39.016 38.460 -0.151 0.000 1.178 277 Y HN 0.440 nan 8.280 nan 0.000 0.515 278 G N 1.273 109.707 108.800 -0.609 0.000 2.561 278 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.289 278 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.289 278 G C 0.617 175.088 174.900 -0.714 0.000 1.169 278 G CA 0.763 45.036 45.100 -1.379 0.000 0.980 278 G HN 0.189 nan 8.290 nan 0.000 0.550 279 F N 1.053 120.951 119.950 -0.086 0.000 2.259 279 F HA 0.275 4.801 4.527 -0.000 0.000 0.298 279 F C 2.273 178.006 175.800 -0.111 0.000 1.088 279 F CA 1.168 59.200 58.000 0.054 0.000 1.358 279 F CB -0.182 38.858 39.000 0.065 0.000 1.040 279 F HN 0.236 nan 8.300 nan 0.000 0.505 280 I N 1.780 122.335 120.570 -0.025 0.000 2.571 280 I HA 0.038 4.208 4.170 -0.000 0.000 0.282 280 I C -0.143 175.930 176.117 -0.074 0.000 1.085 280 I CA -0.491 60.716 61.300 -0.154 0.000 1.677 280 I CB -0.722 37.178 38.000 -0.167 0.000 1.460 280 I HN -0.074 nan 8.210 nan 0.000 0.693 281 L N 5.971 127.199 121.223 0.007 0.000 2.513 281 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 281 L C -1.807 175.114 176.870 0.085 0.000 1.187 281 L CA -1.059 53.822 54.840 0.069 0.000 0.895 281 L CB -0.048 42.127 42.059 0.193 0.000 1.147 281 L HN 0.124 nan 8.230 nan 0.000 0.483 282 P HA 0.013 nan 4.420 nan 0.000 0.267 282 P C 0.026 177.332 177.300 0.010 0.000 1.205 282 P CA -0.036 62.977 63.100 -0.144 0.000 0.765 282 P CB 0.598 32.030 31.700 -0.448 0.000 0.828 283 E N 1.716 121.956 120.200 0.066 0.000 2.147 283 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 283 E C 1.872 178.401 176.600 -0.118 0.000 1.005 283 E CA 1.699 58.035 56.400 -0.106 0.000 0.810 283 E CB -0.365 29.293 29.700 -0.070 0.000 0.736 283 E HN 0.505 nan 8.360 nan 0.000 0.460 284 S N 1.369 117.019 115.700 -0.084 0.000 2.392 284 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 284 S C 1.778 176.320 174.600 -0.097 0.000 1.041 284 S CA 1.281 59.432 58.200 -0.081 0.000 1.026 284 S CB -0.255 62.898 63.200 -0.079 0.000 0.845 284 S HN 0.354 nan 8.310 nan 0.000 0.465 285 Q N 0.112 119.853 119.800 -0.097 0.000 2.451 285 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 285 Q C 1.800 177.730 176.000 -0.117 0.000 0.947 285 Q CA 0.109 55.853 55.803 -0.097 0.000 0.937 285 Q CB -0.279 28.430 28.738 -0.049 0.000 1.025 285 Q HN 0.567 nan 8.270 nan 0.000 0.511 286 I N 0.961 121.446 120.570 -0.142 0.000 2.099 286 I HA -0.398 3.772 4.170 -0.000 0.000 0.239 286 I C 2.654 178.567 176.117 -0.339 0.000 1.066 286 I CA 1.753 62.942 61.300 -0.186 0.000 1.324 286 I CB -0.371 37.489 38.000 -0.234 0.000 1.037 286 I HN 0.284 nan 8.210 nan 0.000 0.401 287 Q N 1.210 120.805 119.800 -0.342 0.000 1.998 287 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 287 Q C 2.222 177.924 176.000 -0.496 0.000 1.002 287 Q CA 2.930 58.416 55.803 -0.528 0.000 0.858 287 Q CB -0.332 28.343 28.738 -0.106 0.000 0.932 287 Q HN 0.513 nan 8.270 nan 0.000 0.416 288 A N -0.333 122.284 122.820 -0.338 0.000 1.908 288 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 288 A C 2.322 179.774 177.584 -0.220 0.000 1.181 288 A CA 2.061 53.854 52.037 -0.407 0.000 0.627 288 A CB -1.208 17.400 19.000 -0.654 0.000 0.818 288 A HN 0.599 nan 8.150 nan 0.000 0.445 289 T N -0.707 113.735 114.554 -0.187 0.000 2.684 289 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 289 T C 1.906 176.539 174.700 -0.111 0.000 1.036 289 T CA 1.667 63.723 62.100 -0.073 0.000 1.148 289 T CB -0.724 68.137 68.868 -0.011 0.000 0.863 289 T HN 0.575 nan 8.240 nan 0.000 0.436 290 C N 1.196 120.325 119.300 -0.285 0.000 2.440 290 C HA -0.014 4.445 4.460 -0.000 0.000 0.278 290 C C 2.777 177.612 174.990 -0.257 0.000 1.295 290 C CA 0.373 59.179 59.018 -0.353 0.000 1.738 290 C CB -1.009 26.068 27.740 -1.105 0.000 1.987 290 C HN 0.625 nan 8.230 nan 0.000 0.492 291 E N 0.922 120.985 120.200 -0.227 0.000 2.047 291 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 291 E C 2.284 178.978 176.600 0.156 0.000 0.987 291 E CA 1.506 57.981 56.400 0.123 0.000 0.799 291 E CB -0.207 29.645 29.700 0.254 0.000 0.752 291 E HN 0.785 nan 8.360 nan 0.000 0.449 292 E N 0.337 120.636 120.200 0.165 0.000 2.077 292 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 292 E C 1.908 178.483 176.600 -0.041 0.000 0.989 292 E CA 1.619 58.056 56.400 0.061 0.000 0.800 292 E CB -0.440 29.324 29.700 0.105 0.000 0.746 292 E HN 0.035 nan 8.360 nan 0.000 0.452 293 T N 1.130 115.630 114.554 -0.089 0.000 2.759 293 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 293 T C 1.810 176.465 174.700 -0.075 0.000 1.042 293 T CA 1.524 63.482 62.100 -0.237 0.000 1.140 293 T CB -0.128 68.398 68.868 -0.569 0.000 0.864 293 T HN 0.117 nan 8.240 nan 0.000 0.455 294 M N 0.825 120.544 119.600 0.199 0.000 2.149 294 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 294 M C 2.205 178.644 176.300 0.232 0.000 1.064 294 M CA 1.360 56.881 55.300 0.368 0.000 1.102 294 M CB -1.290 31.557 32.600 0.412 0.000 1.369 294 M HN 0.304 nan 8.290 nan 0.000 0.408 295 L N -0.730 120.580 121.223 0.144 0.000 1.994 295 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 295 L C 2.684 179.629 176.870 0.125 0.000 1.071 295 L CA 1.389 56.303 54.840 0.123 0.000 0.745 295 L CB -1.187 40.902 42.059 0.050 0.000 0.892 295 L HN 0.257 nan 8.230 nan 0.000 0.431 296 A N 0.354 123.198 122.820 0.040 0.000 1.908 296 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 296 A C 2.228 179.888 177.584 0.127 0.000 1.181 296 A CA 1.518 53.576 52.037 0.034 0.000 0.627 296 A CB -0.558 18.436 19.000 -0.010 0.000 0.818 296 A HN 0.296 nan 8.150 nan 0.000 0.445 297 I N -0.006 120.628 120.570 0.106 0.000 2.179 297 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 297 I C 2.237 178.462 176.117 0.179 0.000 1.088 297 I CA 1.777 63.150 61.300 0.120 0.000 1.357 297 I CB -1.202 36.898 38.000 0.166 0.000 1.051 297 I HN 0.396 nan 8.210 nan 0.000 0.409 298 K N -0.356 120.169 120.400 0.210 0.000 2.148 298 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 298 K C 2.217 178.849 176.600 0.054 0.000 1.050 298 K CA 1.151 57.536 56.287 0.164 0.000 0.942 298 K CB -0.371 32.334 32.500 0.342 0.000 0.724 298 K HN 0.227 nan 8.250 nan 0.000 0.446 299 Y N 1.511 121.820 120.300 0.016 0.000 2.128 299 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 299 Y C 2.068 177.930 175.900 -0.062 0.000 1.154 299 Y CA 1.305 59.393 58.100 -0.020 0.000 1.149 299 Y CB -0.079 38.354 38.460 -0.045 0.000 0.976 299 Y HN -0.248 nan 8.280 nan 0.000 0.505 300 V N -0.710 119.292 119.914 0.148 0.000 2.427 300 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 300 V C 2.150 178.203 176.094 -0.067 0.000 1.051 300 V CA 2.299 64.607 62.300 0.013 0.000 1.048 300 V CB -0.967 30.842 31.823 -0.024 0.000 0.666 300 V HN 0.479 nan 8.190 nan 0.000 0.456 301 T N 0.134 114.621 114.554 -0.112 0.000 2.867 301 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 301 T C 1.909 176.323 174.700 -0.477 0.000 1.057 301 T CA 1.539 63.474 62.100 -0.273 0.000 1.136 301 T CB -0.362 68.341 68.868 -0.274 0.000 0.874 301 T HN 0.406 nan 8.240 nan 0.000 0.466 302 N N 0.553 118.970 118.700 -0.471 0.000 2.171 302 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 302 N C 1.529 176.939 175.510 -0.166 0.000 1.021 302 N CA 1.010 53.912 53.050 -0.246 0.000 0.854 302 N CB -0.461 37.964 38.487 -0.103 0.000 0.994 302 N HN 0.496 nan 8.380 nan 0.000 0.426 303 Y N 0.577 120.667 120.300 -0.350 0.000 2.165 303 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 303 Y C 2.195 177.756 175.900 -0.565 0.000 1.155 303 Y CA 1.557 59.388 58.100 -0.448 0.000 1.164 303 Y CB -0.216 37.985 38.460 -0.432 0.000 0.978 303 Y HN -0.107 nan 8.280 nan 0.000 0.513 304 V N 0.371 120.144 119.914 -0.235 0.000 2.295 304 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 304 V C 2.447 178.454 176.094 -0.145 0.000 1.049 304 V CA 1.922 64.041 62.300 -0.301 0.000 1.024 304 V CB -0.876 30.811 31.823 -0.227 0.000 0.648 304 V HN 0.480 nan 8.190 nan 0.000 0.447 305 L N 0.316 121.482 121.223 -0.096 0.000 2.010 305 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 305 L C 2.498 179.386 176.870 0.031 0.000 1.077 305 L CA 2.211 57.053 54.840 0.004 0.000 0.773 305 L CB -0.999 41.106 42.059 0.076 0.000 0.892 305 L HN 0.511 nan 8.230 nan 0.000 0.436 306 G N -2.100 106.717 108.800 0.029 0.000 2.422 306 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 306 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 306 G C 0.699 175.670 174.900 0.119 0.000 1.140 306 G CA 0.241 45.391 45.100 0.084 0.000 0.775 306 G HN 0.445 nan 8.290 nan 0.000 0.545 307 H N 0.000 118.970 119.070 -0.166 0.000 2.539 307 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 307 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 307 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496