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 2fak_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 175.023 174.900 0.206 0.000 0.946 5 G CA 0.000 45.182 45.100 0.138 0.000 0.502 6 T N -4.213 110.361 114.554 0.033 0.000 2.654 6 T HA 0.646 4.996 4.350 0.000 0.000 0.289 6 T C 1.091 175.679 174.700 -0.187 0.000 1.062 6 T CA 0.570 62.691 62.100 0.035 0.000 1.041 6 T CB 1.329 70.205 68.868 0.013 0.000 1.417 6 T HN 2.582 nan 8.240 nan 0.000 0.510 7 G N -0.649 108.086 108.800 -0.109 0.000 2.176 7 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 7 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 7 G C 0.504 175.316 174.900 -0.147 0.000 0.979 7 G CA 0.499 45.513 45.100 -0.143 0.000 0.641 7 G HN 0.777 nan 8.290 nan 0.000 0.530 8 Y N 1.562 121.838 120.300 -0.040 0.000 2.569 8 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 8 Y C 2.296 178.204 175.900 0.014 0.000 1.144 8 Y CA 1.496 59.604 58.100 0.013 0.000 1.321 8 Y CB 0.186 38.689 38.460 0.073 0.000 0.982 8 Y HN 0.525 nan 8.280 nan 0.000 0.558 9 D N -1.091 119.334 120.400 0.043 0.000 2.368 9 D HA 0.023 4.663 4.640 0.000 0.000 0.218 9 D C 1.079 177.383 176.300 0.007 0.000 1.112 9 D CA 0.258 54.246 54.000 -0.020 0.000 0.834 9 D CB -0.411 40.280 40.800 -0.182 0.000 0.953 9 D HN 0.364 nan 8.370 nan 0.000 0.505 10 L N -0.617 120.612 121.223 0.011 0.000 2.463 10 L HA 0.182 4.522 4.340 0.000 0.000 0.219 10 L C 0.997 177.869 176.870 0.003 0.000 1.088 10 L CA 0.184 55.034 54.840 0.016 0.000 0.849 10 L CB 0.210 42.267 42.059 -0.004 0.000 1.012 10 L HN -0.127 nan 8.230 nan 0.000 0.468 11 S N -0.442 115.254 115.700 -0.006 0.000 2.501 11 S HA 0.217 4.687 4.470 0.000 0.000 0.301 11 S C 0.640 175.221 174.600 -0.031 0.000 1.096 11 S CA -0.636 57.554 58.200 -0.017 0.000 1.063 11 S CB 1.725 64.914 63.200 -0.018 0.000 1.042 11 S HN 0.100 nan 8.310 nan 0.000 0.494 12 N N 2.304 120.977 118.700 -0.045 0.000 2.039 12 N HA -0.122 4.618 4.740 0.000 0.000 0.193 12 N C 1.612 177.049 175.510 -0.122 0.000 1.044 12 N CA 2.197 55.203 53.050 -0.074 0.000 0.847 12 N CB -0.346 38.101 38.487 -0.067 0.000 1.030 12 N HN 0.586 nan 8.380 nan 0.000 0.422 13 S N -0.434 115.187 115.700 -0.132 0.000 2.701 13 S HA 0.139 4.609 4.470 0.000 0.000 0.220 13 S C 0.432 174.873 174.600 -0.264 0.000 0.954 13 S CA -0.493 57.572 58.200 -0.224 0.000 0.936 13 S CB -0.576 62.495 63.200 -0.214 0.000 0.777 13 S HN 0.031 nan 8.310 nan 0.000 0.518 14 V N 2.641 122.466 119.914 -0.148 0.000 2.530 14 V HA 0.325 4.445 4.120 0.000 0.000 0.282 14 V C -0.125 175.947 176.094 -0.037 0.000 1.048 14 V CA -0.550 61.720 62.300 -0.050 0.000 0.997 14 V CB -0.262 31.608 31.823 0.078 0.000 0.987 14 V HN 0.357 nan 8.190 nan 0.000 0.477 15 F N 3.432 123.429 119.950 0.079 0.000 2.420 15 F HA 0.390 4.917 4.527 -0.000 0.000 0.352 15 F C 1.057 176.890 175.800 0.056 0.000 1.108 15 F CA -0.193 57.829 58.000 0.036 0.000 1.162 15 F CB 1.375 40.378 39.000 0.004 0.000 1.118 15 F HN 0.630 nan 8.300 nan 0.000 0.510 16 S N 3.420 119.244 115.700 0.207 0.000 2.645 16 S HA 0.349 4.819 4.470 0.000 0.000 0.266 16 S C -2.106 172.358 174.600 -0.226 0.000 1.258 16 S CA -1.284 56.855 58.200 -0.103 0.000 0.990 16 S CB 1.023 64.349 63.200 0.210 0.000 0.967 16 S HN 0.381 nan 8.310 nan 0.000 0.556 17 P HA 0.133 nan 4.420 nan 0.000 0.247 17 P C 0.093 177.315 177.300 -0.130 0.000 1.215 17 P CA 0.875 63.821 63.100 -0.257 0.000 0.752 17 P CB -0.649 30.892 31.700 -0.265 0.000 0.927 18 G N -1.563 107.223 108.800 -0.023 0.000 2.683 18 G HA2 0.443 4.403 3.960 0.000 0.000 0.299 18 G HA3 0.443 4.403 3.960 0.000 0.000 0.299 18 G C 0.919 175.804 174.900 -0.025 0.000 1.432 18 G CA -0.095 44.989 45.100 -0.028 0.000 0.978 18 G HN 0.113 nan 8.290 nan 0.000 0.513 19 G N 1.693 110.450 108.800 -0.071 0.000 2.524 19 G HA2 -0.421 3.539 3.960 0.000 0.000 0.252 19 G HA3 -0.421 3.539 3.960 0.000 0.000 0.252 19 G C 1.159 176.110 174.900 0.084 0.000 0.990 19 G CA 1.947 47.004 45.100 -0.072 0.000 0.653 19 G HN 1.436 nan 8.290 nan 0.000 0.576 20 K N -3.257 117.202 120.400 0.099 0.000 8.078 20 K HA -0.236 4.084 4.320 0.000 0.000 0.206 20 K C 0.974 177.739 176.600 0.275 0.000 1.559 20 K CA 0.720 57.097 56.287 0.151 0.000 0.961 20 K CB -1.572 31.006 32.500 0.130 0.000 0.399 20 K HN 0.444 nan 8.250 nan 0.000 0.476 21 N N 0.523 119.133 118.700 -0.151 0.000 2.339 21 N HA -0.259 4.481 4.740 0.000 0.000 0.233 21 N C 0.826 176.301 175.510 -0.058 0.000 1.347 21 N CA 1.616 54.615 53.050 -0.084 0.000 0.817 21 N CB -0.614 37.840 38.487 -0.055 0.000 1.269 21 N HN 0.302 nan 8.380 nan 0.000 0.608 22 F N 0.287 120.119 119.950 -0.196 0.000 2.115 22 F HA -0.276 4.251 4.527 0.000 0.000 0.300 22 F C 2.491 177.903 175.800 -0.647 0.000 1.092 22 F CA 1.513 59.262 58.000 -0.419 0.000 1.245 22 F CB -0.274 38.436 39.000 -0.482 0.000 0.995 22 F HN 0.211 nan 8.300 nan 0.000 0.481 23 Q N -0.014 119.610 119.800 -0.292 0.000 2.181 23 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 23 Q C 2.573 178.518 176.000 -0.092 0.000 0.980 23 Q CA 1.403 57.078 55.803 -0.214 0.000 0.862 23 Q CB -0.813 27.866 28.738 -0.098 0.000 0.905 23 Q HN 0.335 nan 8.270 nan 0.000 0.429 24 V N 0.939 120.794 119.914 -0.099 0.000 2.515 24 V HA -0.204 3.916 4.120 0.000 0.000 0.250 24 V C 2.027 178.125 176.094 0.007 0.000 1.058 24 V CA 1.557 63.834 62.300 -0.039 0.000 1.064 24 V CB -0.351 31.436 31.823 -0.060 0.000 0.675 24 V HN 0.365 nan 8.190 nan 0.000 0.461 25 E N -0.835 119.352 120.200 -0.023 0.000 2.107 25 E HA -0.175 4.175 4.350 0.000 0.000 0.191 25 E C 2.211 178.972 176.600 0.268 0.000 0.982 25 E CA 1.156 57.603 56.400 0.079 0.000 0.809 25 E CB -0.133 29.583 29.700 0.027 0.000 0.756 25 E HN 0.597 nan 8.360 nan 0.000 0.459 26 Y N 0.567 120.918 120.300 0.085 0.000 2.274 26 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 26 Y C 2.344 178.276 175.900 0.053 0.000 1.145 26 Y CA 0.592 58.739 58.100 0.079 0.000 1.203 26 Y CB -1.057 37.453 38.460 0.083 0.000 0.984 26 Y HN 0.035 nan 8.280 nan 0.000 0.533 27 A N -0.208 122.736 122.820 0.206 0.000 1.877 27 A HA -0.130 4.190 4.320 0.000 0.000 0.216 27 A C 2.553 180.205 177.584 0.113 0.000 1.186 27 A CA 1.801 53.913 52.037 0.125 0.000 0.620 27 A CB -1.170 17.882 19.000 0.086 0.000 0.822 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 V N 0.661 120.644 119.914 0.116 0.000 2.380 28 V HA -0.312 3.808 4.120 0.000 0.000 0.251 28 V C 2.567 178.719 176.094 0.096 0.000 1.063 28 V CA 2.308 64.669 62.300 0.101 0.000 1.055 28 V CB -0.640 31.242 31.823 0.098 0.000 0.657 28 V HN 0.448 nan 8.190 nan 0.000 0.455 29 K N 0.316 120.780 120.400 0.107 0.000 2.063 29 K HA -0.139 4.181 4.320 0.000 0.000 0.208 29 K C 2.265 178.901 176.600 0.061 0.000 1.048 29 K CA 1.728 58.060 56.287 0.076 0.000 0.928 29 K CB -0.885 31.650 32.500 0.058 0.000 0.713 29 K HN 0.518 nan 8.250 nan 0.000 0.442 30 A N 0.869 123.729 122.820 0.068 0.000 2.019 30 A HA -0.088 4.232 4.320 0.000 0.000 0.219 30 A C 2.446 180.068 177.584 0.064 0.000 1.164 30 A CA 1.318 53.389 52.037 0.058 0.000 0.644 30 A CB -0.401 18.635 19.000 0.059 0.000 0.805 30 A HN 0.075 nan 8.150 nan 0.000 0.449 31 V N 0.090 120.048 119.914 0.074 0.000 2.407 31 V HA -0.203 3.917 4.120 0.000 0.000 0.245 31 V C 2.212 178.347 176.094 0.069 0.000 1.041 31 V CA 1.982 64.330 62.300 0.079 0.000 1.040 31 V CB -0.788 31.087 31.823 0.086 0.000 0.671 31 V HN 0.643 nan 8.190 nan 0.000 0.455 32 E N 0.463 120.700 120.200 0.061 0.000 2.268 32 E HA -0.169 4.181 4.350 0.000 0.000 0.195 32 E C 1.858 178.482 176.600 0.040 0.000 0.995 32 E CA 0.777 57.207 56.400 0.050 0.000 0.836 32 E CB -0.230 29.499 29.700 0.048 0.000 0.763 32 E HN 0.563 nan 8.360 nan 0.000 0.491 33 N N 1.097 119.821 118.700 0.041 0.000 2.461 33 N HA -0.038 4.702 4.740 0.000 0.000 0.188 33 N C 0.472 176.004 175.510 0.037 0.000 1.134 33 N CA 0.185 53.254 53.050 0.033 0.000 0.878 33 N CB 0.341 38.846 38.487 0.030 0.000 0.972 33 N HN 0.033 nan 8.380 nan 0.000 0.456 34 G N -0.526 108.303 108.800 0.048 0.000 2.535 34 G HA2 0.228 4.188 3.960 0.000 0.000 0.303 34 G HA3 0.228 4.188 3.960 0.000 0.000 0.303 34 G C -0.409 174.517 174.900 0.044 0.000 1.237 34 G CA -0.277 44.857 45.100 0.056 0.000 0.986 34 G HN 0.061 nan 8.290 nan 0.000 0.494 35 T N -0.250 114.332 114.554 0.046 0.000 2.908 35 T HA 0.250 4.600 4.350 0.000 0.000 0.325 35 T C 0.830 175.542 174.700 0.019 0.000 1.092 35 T CA 0.629 62.745 62.100 0.026 0.000 1.125 35 T CB 0.549 69.434 68.868 0.029 0.000 1.016 35 T HN 0.578 nan 8.240 nan 0.000 0.550 36 T N 2.186 116.735 114.554 -0.008 0.000 2.856 36 T HA 0.523 4.873 4.350 0.000 0.000 0.292 36 T C -0.272 174.423 174.700 -0.009 0.000 0.980 36 T CA -0.672 61.424 62.100 -0.008 0.000 1.091 36 T CB 0.084 68.936 68.868 -0.027 0.000 0.936 36 T HN 0.693 nan 8.240 nan 0.000 0.503 37 S N 4.702 120.410 115.700 0.013 0.000 2.569 37 S HA 0.848 5.318 4.470 0.000 0.000 0.280 37 S C -0.636 173.984 174.600 0.034 0.000 1.111 37 S CA -0.939 57.274 58.200 0.021 0.000 0.887 37 S CB 1.317 64.532 63.200 0.026 0.000 1.095 37 S HN 0.997 nan 8.310 nan 0.000 0.476 38 I N -2.345 118.253 120.570 0.048 0.000 3.352 38 I HA 0.998 5.168 4.170 0.000 0.000 0.316 38 I C -0.397 175.754 176.117 0.057 0.000 1.214 38 I CA -1.243 60.081 61.300 0.039 0.000 0.934 38 I CB 1.692 39.701 38.000 0.015 0.000 1.310 38 I HN 0.954 nan 8.210 nan 0.000 0.475 39 G N 1.798 110.593 108.800 -0.008 0.000 2.719 39 G HA2 0.744 4.704 3.960 0.000 0.000 0.298 39 G HA3 0.744 4.704 3.960 0.000 0.000 0.298 39 G C -1.623 173.193 174.900 -0.140 0.000 1.411 39 G CA -0.631 44.399 45.100 -0.116 0.000 0.991 39 G HN 0.622 nan 8.290 nan 0.000 0.509 40 I N 1.305 121.739 120.570 -0.225 0.000 2.468 40 I HA 0.329 4.499 4.170 0.000 0.000 0.285 40 I C -0.123 175.891 176.117 -0.170 0.000 1.039 40 I CA -0.770 60.442 61.300 -0.147 0.000 1.074 40 I CB 2.427 40.361 38.000 -0.109 0.000 1.228 40 I HN 0.351 nan 8.210 nan 0.000 0.436 41 K N 6.804 127.133 120.400 -0.118 0.000 2.284 41 K HA 0.402 4.722 4.320 0.000 0.000 0.287 41 K C -0.058 176.492 176.600 -0.083 0.000 1.081 41 K CA -0.463 55.758 56.287 -0.109 0.000 0.910 41 K CB 0.692 33.138 32.500 -0.089 0.000 1.088 41 K HN 0.864 nan 8.250 nan 0.000 0.478 42 C N 1.831 121.085 119.300 -0.076 0.000 2.534 42 C HA 0.304 4.764 4.460 0.000 0.000 0.398 42 C C 1.636 176.593 174.990 -0.055 0.000 1.609 42 C CA -0.459 58.527 59.018 -0.054 0.000 1.916 42 C CB -0.135 27.585 27.740 -0.033 0.000 1.954 42 C HN 0.990 nan 8.230 nan 0.000 0.508 43 N N 0.445 119.119 118.700 -0.044 0.000 2.550 43 N HA -0.078 4.662 4.740 0.000 0.000 0.186 43 N C 0.217 175.697 175.510 -0.050 0.000 1.110 43 N CA 1.194 54.217 53.050 -0.046 0.000 0.912 43 N CB -0.293 38.173 38.487 -0.035 0.000 0.968 43 N HN 0.912 nan 8.380 nan 0.000 0.448 44 D N -1.726 118.642 120.400 -0.053 0.000 2.583 44 D HA 0.187 4.827 4.640 0.000 0.000 0.282 44 D C 0.306 176.570 176.300 -0.061 0.000 1.485 44 D CA -0.238 53.728 54.000 -0.056 0.000 0.834 44 D CB 0.200 40.965 40.800 -0.058 0.000 1.258 44 D HN 0.249 nan 8.370 nan 0.000 0.470 45 G N -0.402 108.363 108.800 -0.058 0.000 2.500 45 G HA2 0.582 4.542 3.960 0.000 0.000 0.299 45 G HA3 0.582 4.542 3.960 0.000 0.000 0.299 45 G C -1.657 173.207 174.900 -0.060 0.000 1.242 45 G CA -0.013 45.057 45.100 -0.050 0.000 0.859 45 G HN 0.696 nan 8.290 nan 0.000 0.481 46 V N -2.778 117.092 119.914 -0.074 0.000 3.087 46 V HA 0.881 5.001 4.120 0.000 0.000 0.306 46 V C -0.808 175.098 176.094 -0.313 0.000 1.187 46 V CA -0.999 61.169 62.300 -0.221 0.000 0.999 46 V CB 1.301 32.955 31.823 -0.282 0.000 1.049 46 V HN 0.951 nan 8.190 nan 0.000 0.431 47 V N 2.475 122.109 119.914 -0.467 0.000 2.680 47 V HA 0.710 4.830 4.120 0.000 0.000 0.309 47 V C -0.967 174.710 176.094 -0.695 0.000 1.052 47 V CA -0.323 61.755 62.300 -0.370 0.000 0.908 47 V CB 1.811 33.545 31.823 -0.149 0.000 1.001 47 V HN 0.797 nan 8.190 nan 0.000 0.431 48 F N 2.067 122.017 119.950 -0.001 0.000 2.540 48 F HA 0.874 5.401 4.527 0.000 0.000 0.317 48 F C 0.291 176.061 175.800 -0.049 0.000 1.104 48 F CA -0.515 57.473 58.000 -0.020 0.000 0.913 48 F CB 2.185 41.180 39.000 -0.008 0.000 1.170 48 F HN 0.630 nan 8.300 nan 0.000 0.450 49 A N 1.886 124.777 122.820 0.118 0.000 2.539 49 A HA 0.910 5.230 4.320 0.000 0.000 0.296 49 A C -1.860 175.756 177.584 0.052 0.000 1.073 49 A CA -0.888 51.185 52.037 0.060 0.000 0.700 49 A CB 2.121 21.139 19.000 0.031 0.000 1.296 49 A HN 0.789 nan 8.150 nan 0.000 0.405 50 V N 0.379 120.314 119.914 0.036 0.000 3.120 50 V HA 0.534 4.654 4.120 0.000 0.000 0.303 50 V C -0.927 175.169 176.094 0.004 0.000 1.238 50 V CA -0.509 61.798 62.300 0.011 0.000 1.008 50 V CB 1.947 33.768 31.823 -0.002 0.000 1.064 50 V HN 1.107 nan 8.190 nan 0.000 0.434 51 E N 4.120 124.294 120.200 -0.044 0.000 2.259 51 E HA 0.408 4.758 4.350 0.000 0.000 0.281 51 E C -0.928 175.678 176.600 0.009 0.000 1.027 51 E CA -0.536 55.806 56.400 -0.097 0.000 0.838 51 E CB 1.051 30.613 29.700 -0.231 0.000 1.066 51 E HN 0.582 nan 8.360 nan 0.000 0.401 52 K N 5.415 125.873 120.400 0.098 0.000 2.530 52 K HA 0.292 4.612 4.320 0.000 0.000 0.230 52 K C -0.540 176.140 176.600 0.133 0.000 1.002 52 K CA -0.446 55.901 56.287 0.100 0.000 1.014 52 K CB 0.925 33.481 32.500 0.093 0.000 1.286 52 K HN 0.527 nan 8.250 nan 0.000 0.480 53 L N 4.384 125.675 121.223 0.113 0.000 2.559 53 L HA 0.084 4.424 4.340 0.000 0.000 0.274 53 L C 0.367 177.297 176.870 0.100 0.000 1.205 53 L CA 0.200 55.121 54.840 0.134 0.000 0.907 53 L CB 0.086 42.212 42.059 0.111 0.000 1.153 53 L HN 0.488 nan 8.230 nan 0.000 0.490 54 I N 3.797 124.425 120.570 0.097 0.000 2.260 54 I HA 0.006 4.176 4.170 0.000 0.000 0.297 54 I C 1.385 177.534 176.117 0.053 0.000 1.143 54 I CA -0.121 61.213 61.300 0.056 0.000 1.271 54 I CB 0.828 38.844 38.000 0.027 0.000 1.461 54 I HN 0.699 nan 8.210 nan 0.000 0.530 55 T N 2.809 117.392 114.554 0.048 0.000 2.759 55 T HA -0.110 4.240 4.350 0.000 0.000 0.269 55 T C 0.834 175.554 174.700 0.033 0.000 1.042 55 T CA 1.533 63.658 62.100 0.041 0.000 1.140 55 T CB -0.066 68.824 68.868 0.037 0.000 0.864 55 T HN 0.769 nan 8.240 nan 0.000 0.455 56 S N -1.455 114.260 115.700 0.026 0.000 2.636 56 S HA 0.385 4.855 4.470 0.000 0.000 0.266 56 S C -0.226 174.382 174.600 0.013 0.000 1.147 56 S CA -0.992 57.220 58.200 0.020 0.000 0.815 56 S CB 1.151 64.362 63.200 0.018 0.000 1.119 56 S HN -0.187 nan 8.310 nan 0.000 0.470 57 K N 0.529 120.935 120.400 0.009 0.000 2.515 57 K HA 0.204 4.524 4.320 0.000 0.000 0.196 57 K C 1.490 178.093 176.600 0.005 0.000 1.038 57 K CA 0.578 56.868 56.287 0.004 0.000 0.967 57 K CB -0.808 31.693 32.500 0.003 0.000 0.780 57 K HN 0.602 nan 8.250 nan 0.000 0.483 58 L N 0.292 121.520 121.223 0.008 0.000 2.395 58 L HA -0.036 4.304 4.340 0.000 0.000 0.218 58 L C 0.316 177.191 176.870 0.009 0.000 1.130 58 L CA -0.083 54.762 54.840 0.008 0.000 0.826 58 L CB -0.185 41.880 42.059 0.010 0.000 0.941 58 L HN -0.030 nan 8.230 nan 0.000 0.451 59 L N 0.757 121.986 121.223 0.010 0.000 2.433 59 L HA 0.065 4.405 4.340 0.000 0.000 0.275 59 L C 0.158 177.032 176.870 0.006 0.000 1.128 59 L CA 0.345 55.192 54.840 0.012 0.000 0.875 59 L CB 0.661 42.730 42.059 0.016 0.000 1.171 59 L HN -0.221 nan 8.230 nan 0.000 0.463 60 V N 7.025 126.942 119.914 0.006 0.000 2.509 60 V HA 0.026 4.146 4.120 0.000 0.000 0.297 60 V C -1.737 174.357 176.094 0.000 0.000 1.014 60 V CA -1.076 61.225 62.300 0.001 0.000 1.127 60 V CB -0.057 31.766 31.823 0.001 0.000 0.925 60 V HN 0.666 nan 8.190 nan 0.000 0.480 61 P HA 0.097 nan 4.420 nan 0.000 0.268 61 P C 0.334 177.631 177.300 -0.005 0.000 1.205 61 P CA 0.115 63.211 63.100 -0.007 0.000 0.771 61 P CB 0.318 32.009 31.700 -0.014 0.000 0.858 62 Q N -0.265 119.534 119.800 -0.001 0.000 2.284 62 Q HA -0.257 4.083 4.340 0.000 0.000 0.205 62 Q C 1.006 177.004 176.000 -0.004 0.000 0.682 62 Q CA 1.365 57.170 55.803 0.003 0.000 1.401 62 Q CB -1.346 27.390 28.738 -0.003 0.000 1.643 62 Q HN 0.547 nan 8.270 nan 0.000 0.717 63 K N 0.680 121.079 120.400 -0.002 0.000 2.056 63 K HA 0.121 4.441 4.320 0.000 0.000 0.205 63 K C 0.741 177.340 176.600 -0.000 0.000 1.035 63 K CA 0.251 56.533 56.287 -0.007 0.000 0.955 63 K CB -0.107 32.390 32.500 -0.004 0.000 0.769 63 K HN 0.278 nan 8.250 nan 0.000 0.447 64 N N 3.049 121.757 118.700 0.014 0.000 2.598 64 N HA -0.025 4.715 4.740 0.000 0.000 0.300 64 N C -0.453 175.078 175.510 0.035 0.000 1.224 64 N CA 0.176 53.241 53.050 0.025 0.000 1.125 64 N CB -0.003 38.504 38.487 0.033 0.000 1.468 64 N HN -0.093 nan 8.380 nan 0.000 0.504 65 V N 1.955 121.885 119.914 0.028 0.000 2.740 65 V HA -0.026 4.094 4.120 0.000 0.000 0.303 65 V C 1.504 177.642 176.094 0.074 0.000 1.054 65 V CA 0.316 62.651 62.300 0.058 0.000 1.106 65 V CB 1.340 33.170 31.823 0.013 0.000 0.957 65 V HN 0.454 nan 8.190 nan 0.000 0.486 66 K N 2.971 123.421 120.400 0.083 0.000 2.306 66 K HA 0.349 4.669 4.320 0.000 0.000 0.200 66 K C 0.500 177.061 176.600 -0.065 0.000 1.083 66 K CA 0.114 56.400 56.287 -0.003 0.000 0.959 66 K CB 0.327 32.799 32.500 -0.046 0.000 0.994 66 K HN 0.494 nan 8.250 nan 0.000 0.492 67 I N 2.568 123.165 120.570 0.046 0.000 2.692 67 I HA -0.076 4.094 4.170 0.000 0.000 0.284 67 I C 0.035 176.231 176.117 0.131 0.000 1.159 67 I CA 0.584 61.882 61.300 -0.003 0.000 1.423 67 I CB 0.517 38.491 38.000 -0.042 0.000 1.380 67 I HN 0.170 nan 8.210 nan 0.000 0.580 68 Q N 4.068 123.847 119.800 -0.034 0.000 2.397 68 Q HA 0.563 4.903 4.340 0.000 0.000 0.275 68 Q C -1.220 174.656 176.000 -0.206 0.000 1.090 68 Q CA -0.730 55.075 55.803 0.003 0.000 0.809 68 Q CB 3.388 32.144 28.738 0.031 0.000 1.362 68 Q HN 0.494 nan 8.270 nan 0.000 0.431 69 V N 2.045 121.855 119.914 -0.174 0.000 2.612 69 V HA 0.594 4.714 4.120 0.000 0.000 0.301 69 V C -1.070 174.889 176.094 -0.226 0.000 1.046 69 V CA -0.440 61.638 62.300 -0.371 0.000 0.946 69 V CB 1.815 33.514 31.823 -0.207 0.000 1.003 69 V HN 0.559 nan 8.190 nan 0.000 0.459 70 V N 6.264 125.996 119.914 -0.303 0.000 2.487 70 V HA 0.466 4.586 4.120 0.000 0.000 0.298 70 V C 0.235 176.200 176.094 -0.216 0.000 1.028 70 V CA 0.528 62.669 62.300 -0.265 0.000 0.860 70 V CB 0.964 32.521 31.823 -0.444 0.000 0.991 70 V HN 1.246 nan 8.190 nan 0.000 0.427 71 D N 3.574 123.919 120.400 -0.092 0.000 3.798 71 D HA -0.278 4.362 4.640 0.000 0.000 0.150 71 D C 1.129 177.454 176.300 0.042 0.000 0.953 71 D CA 2.142 56.145 54.000 0.005 0.000 1.089 71 D CB -0.223 40.629 40.800 0.087 0.000 0.535 71 D HN 0.600 nan 8.370 nan 0.000 0.563 72 R N -1.677 118.907 120.500 0.140 0.000 2.521 72 R HA 0.216 4.556 4.340 0.000 0.000 0.289 72 R C 0.430 176.852 176.300 0.203 0.000 0.936 72 R CA 0.637 56.814 56.100 0.130 0.000 1.089 72 R CB 0.484 30.832 30.300 0.080 0.000 1.348 72 R HN 0.537 nan 8.270 nan 0.000 0.536 73 H N -1.335 117.715 119.070 -0.033 0.000 2.923 73 H HA 0.369 4.925 4.556 0.000 0.000 0.268 73 H C -0.086 175.228 175.328 -0.023 0.000 1.148 73 H CA -0.368 55.680 56.048 0.001 0.000 1.146 73 H CB 0.212 29.967 29.762 -0.011 0.000 1.607 73 H HN -0.021 nan 8.280 nan 0.000 0.566 74 I N 1.092 121.428 120.570 -0.390 0.000 2.509 74 I HA 0.539 4.709 4.170 0.000 0.000 0.293 74 I C 0.160 175.973 176.117 -0.507 0.000 1.020 74 I CA -1.125 59.877 61.300 -0.496 0.000 1.088 74 I CB 2.450 39.931 38.000 -0.865 0.000 1.267 74 I HN 0.221 nan 8.210 nan 0.000 0.430 75 G N 4.213 112.734 108.800 -0.465 0.000 2.416 75 G HA2 0.631 4.591 3.960 0.000 0.000 0.329 75 G HA3 0.631 4.591 3.960 0.000 0.000 0.329 75 G C -1.335 173.064 174.900 -0.834 0.000 1.173 75 G CA -0.304 44.283 45.100 -0.854 0.000 0.929 75 G HN 0.657 nan 8.290 nan 0.000 0.475 76 C N 0.976 119.914 119.300 -0.604 0.000 2.535 76 C HA 0.759 5.219 4.460 0.000 0.000 0.319 76 C C -0.180 174.642 174.990 -0.280 0.000 1.171 76 C CA -0.718 58.128 59.018 -0.287 0.000 1.394 76 C CB 0.773 28.491 27.740 -0.038 0.000 1.990 76 C HN 0.645 nan 8.230 nan 0.000 0.466 77 V N 4.292 124.093 119.914 -0.189 0.000 2.925 77 V HA 0.908 5.028 4.120 0.000 0.000 0.311 77 V C -1.716 174.318 176.094 -0.101 0.000 1.104 77 V CA -0.343 61.796 62.300 -0.268 0.000 0.954 77 V CB 2.236 33.994 31.823 -0.108 0.000 1.022 77 V HN 0.923 nan 8.190 nan 0.000 0.427 78 Y N 1.577 121.904 120.300 0.045 0.000 2.597 78 Y HA 0.859 5.409 4.550 0.000 0.000 0.340 78 Y C -0.550 175.380 175.900 0.051 0.000 1.097 78 Y CA -1.249 56.881 58.100 0.050 0.000 1.037 78 Y CB 1.523 40.007 38.460 0.039 0.000 1.305 78 Y HN 0.392 nan 8.280 nan 0.000 0.463 79 S N 0.537 116.397 115.700 0.265 0.000 2.500 79 S HA 0.887 5.357 4.470 0.000 0.000 0.301 79 S C 0.128 174.833 174.600 0.175 0.000 1.092 79 S CA -0.090 58.217 58.200 0.179 0.000 1.030 79 S CB 1.352 64.617 63.200 0.109 0.000 1.031 79 S HN 1.609 nan 8.310 nan 0.000 0.483 80 G N 1.433 110.322 108.800 0.149 0.000 2.250 80 G HA2 -0.053 3.907 3.960 0.000 0.000 0.196 80 G HA3 -0.053 3.907 3.960 0.000 0.000 0.196 80 G C -1.487 173.480 174.900 0.112 0.000 1.308 80 G CA -1.124 44.045 45.100 0.114 0.000 1.207 80 G HN 0.663 nan 8.290 nan 0.000 0.505 81 L N 2.422 123.694 121.223 0.083 0.000 2.515 81 L HA 0.169 4.509 4.340 0.000 0.000 0.281 81 L C 2.063 178.974 176.870 0.069 0.000 1.131 81 L CA -0.837 54.043 54.840 0.067 0.000 0.905 81 L CB 0.258 42.341 42.059 0.041 0.000 1.246 81 L HN 0.433 nan 8.230 nan 0.000 0.463 82 I N 4.361 125.004 120.570 0.121 0.000 2.145 82 I HA -0.193 3.977 4.170 0.000 0.000 0.244 82 I C -0.046 176.119 176.117 0.079 0.000 1.075 82 I CA 1.650 63.061 61.300 0.185 0.000 1.332 82 I CB -2.037 36.092 38.000 0.215 0.000 1.033 82 I HN 0.476 nan 8.210 nan 0.000 0.410 83 P HA -0.143 nan 4.420 nan 0.000 0.216 83 P C 1.140 178.462 177.300 0.038 0.000 1.150 83 P CA 1.527 64.661 63.100 0.055 0.000 0.843 83 P CB -0.008 31.721 31.700 0.048 0.000 0.787 84 D N -1.216 119.193 120.400 0.015 0.000 2.144 84 D HA -0.090 4.550 4.640 0.000 0.000 0.199 84 D C 2.219 178.488 176.300 -0.051 0.000 0.984 84 D CA 1.548 55.593 54.000 0.075 0.000 0.834 84 D CB -1.097 39.772 40.800 0.115 0.000 0.955 84 D HN 0.130 nan 8.370 nan 0.000 0.465 85 G N 0.463 109.014 108.800 -0.415 0.000 2.421 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 85 G C 1.703 176.186 174.900 -0.694 0.000 1.171 85 G CA 0.360 44.724 45.100 -1.227 0.000 0.775 85 G HN 0.203 nan 8.290 nan 0.000 0.543 86 R N -0.670 119.689 120.500 -0.235 0.000 2.081 86 R HA -0.102 4.238 4.340 0.000 0.000 0.235 86 R C 2.321 178.625 176.300 0.006 0.000 1.131 86 R CA 1.490 57.599 56.100 0.016 0.000 0.960 86 R CB -0.576 29.781 30.300 0.094 0.000 0.856 86 R HN 0.606 nan 8.270 nan 0.000 0.436 87 H N 0.552 119.604 119.070 -0.029 0.000 2.353 87 H HA -0.156 4.400 4.556 0.000 0.000 0.298 87 H C 1.845 177.176 175.328 0.004 0.000 1.103 87 H CA 1.713 57.789 56.048 0.047 0.000 1.293 87 H CB -0.034 29.825 29.762 0.162 0.000 1.372 87 H HN 0.068 nan 8.280 nan 0.000 0.501 88 L N -0.010 121.197 121.223 -0.025 0.000 2.156 88 L HA -0.053 4.287 4.340 0.000 0.000 0.208 88 L C 2.133 178.852 176.870 -0.253 0.000 1.095 88 L CA 1.077 55.775 54.840 -0.236 0.000 0.770 88 L CB -0.579 41.203 42.059 -0.461 0.000 0.914 88 L HN 0.290 nan 8.230 nan 0.000 0.439 89 V N -0.256 119.564 119.914 -0.157 0.000 2.548 89 V HA -0.220 3.900 4.120 0.000 0.000 0.249 89 V C 2.157 178.184 176.094 -0.111 0.000 1.055 89 V CA 1.758 64.006 62.300 -0.085 0.000 1.065 89 V CB -0.870 30.965 31.823 0.019 0.000 0.681 89 V HN 0.525 nan 8.190 nan 0.000 0.462 90 N N 0.209 118.824 118.700 -0.142 0.000 2.120 90 N HA -0.239 4.501 4.740 0.000 0.000 0.188 90 N C 2.027 177.407 175.510 -0.217 0.000 1.024 90 N CA 1.310 54.268 53.050 -0.154 0.000 0.852 90 N CB -0.157 38.228 38.487 -0.169 0.000 1.003 90 N HN 0.278 nan 8.380 nan 0.000 0.424 91 R N 1.057 121.351 120.500 -0.342 0.000 2.070 91 R HA -0.026 4.314 4.340 0.000 0.000 0.233 91 R C 2.200 178.298 176.300 -0.335 0.000 1.137 91 R CA 1.762 57.584 56.100 -0.463 0.000 0.945 91 R CB -1.083 28.707 30.300 -0.851 0.000 0.845 91 R HN 0.209 nan 8.270 nan 0.000 0.430 92 G N 0.368 109.000 108.800 -0.280 0.000 2.476 92 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 92 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 92 G C 1.470 176.414 174.900 0.073 0.000 1.164 92 G CA 1.109 46.154 45.100 -0.091 0.000 0.768 92 G HN 0.375 nan 8.290 nan 0.000 0.560 93 R N 0.373 120.864 120.500 -0.014 0.000 2.096 93 R HA -0.037 4.303 4.340 0.000 0.000 0.235 93 R C 2.600 178.887 176.300 -0.022 0.000 1.127 93 R CA 1.506 57.594 56.100 -0.019 0.000 0.968 93 R CB -0.252 30.023 30.300 -0.042 0.000 0.861 93 R HN 0.514 nan 8.270 nan 0.000 0.440 94 E N 0.172 120.333 120.200 -0.065 0.000 2.072 94 E HA -0.191 4.159 4.350 0.000 0.000 0.191 94 E C 1.851 178.432 176.600 -0.032 0.000 0.985 94 E CA 0.837 57.201 56.400 -0.060 0.000 0.801 94 E CB 0.038 29.677 29.700 -0.102 0.000 0.750 94 E HN 0.198 nan 8.360 nan 0.000 0.452 95 E N 0.936 121.106 120.200 -0.050 0.000 2.077 95 E HA -0.164 4.186 4.350 0.000 0.000 0.193 95 E C 1.872 178.533 176.600 0.102 0.000 0.989 95 E CA 1.390 57.784 56.400 -0.010 0.000 0.800 95 E CB -0.190 29.448 29.700 -0.104 0.000 0.746 95 E HN 0.264 nan 8.360 nan 0.000 0.452 96 A N 0.371 123.266 122.820 0.125 0.000 1.930 96 A HA 0.008 4.328 4.320 0.000 0.000 0.217 96 A C 2.359 180.030 177.584 0.145 0.000 1.175 96 A CA 1.761 53.885 52.037 0.145 0.000 0.627 96 A CB -0.813 18.230 19.000 0.072 0.000 0.815 96 A HN 0.326 nan 8.150 nan 0.000 0.443 97 A N -0.098 122.770 122.820 0.080 0.000 1.877 97 A HA -0.137 4.183 4.320 0.000 0.000 0.216 97 A C 2.547 180.165 177.584 0.057 0.000 1.186 97 A CA 2.411 54.481 52.037 0.055 0.000 0.620 97 A CB -1.081 17.929 19.000 0.017 0.000 0.822 97 A HN 0.817 nan 8.150 nan 0.000 0.443 98 S N -1.249 114.482 115.700 0.052 0.000 2.353 98 S HA -0.214 4.256 4.470 0.000 0.000 0.222 98 S C 1.880 176.491 174.600 0.019 0.000 1.035 98 S CA 1.789 59.998 58.200 0.015 0.000 1.025 98 S CB -0.645 62.561 63.200 0.011 0.000 0.902 98 S HN 0.591 nan 8.310 nan 0.000 0.440 99 F N 2.496 122.441 119.950 -0.009 0.000 2.069 99 F HA -0.048 4.479 4.527 0.000 0.000 0.298 99 F C 2.427 178.249 175.800 0.037 0.000 1.113 99 F CA 2.285 60.318 58.000 0.054 0.000 1.214 99 F CB -0.612 38.485 39.000 0.161 0.000 0.978 99 F HN 0.254 nan 8.300 nan 0.000 0.474 100 K N 0.645 121.249 120.400 0.341 0.000 2.032 100 K HA -0.282 4.038 4.320 0.000 0.000 0.209 100 K C 2.380 178.985 176.600 0.007 0.000 1.048 100 K CA 1.879 58.289 56.287 0.205 0.000 0.927 100 K CB -0.379 32.214 32.500 0.155 0.000 0.712 100 K HN 0.296 nan 8.250 nan 0.000 0.441 101 K N 0.425 120.802 120.400 -0.038 0.000 2.103 101 K HA -0.189 4.131 4.320 0.000 0.000 0.207 101 K C 2.110 178.598 176.600 -0.187 0.000 1.048 101 K CA 1.472 57.704 56.287 -0.092 0.000 0.930 101 K CB -0.079 32.373 32.500 -0.080 0.000 0.716 101 K HN 0.176 nan 8.250 nan 0.000 0.444 102 L N -0.284 120.718 121.223 -0.367 0.000 2.202 102 L HA 0.005 4.345 4.340 0.000 0.000 0.205 102 L C 1.231 177.760 176.870 -0.569 0.000 1.083 102 L CA 1.320 55.821 54.840 -0.566 0.000 0.790 102 L CB -0.066 41.445 42.059 -0.912 0.000 0.942 102 L HN 0.139 nan 8.230 nan 0.000 0.452 103 Y N -0.893 119.233 120.300 -0.291 0.000 2.458 103 Y HA 0.212 4.762 4.550 0.000 0.000 0.256 103 Y C 1.807 177.633 175.900 -0.124 0.000 1.159 103 Y CA 0.011 57.944 58.100 -0.279 0.000 1.261 103 Y CB -0.005 38.109 38.460 -0.577 0.000 1.119 103 Y HN 0.166 nan 8.280 nan 0.000 0.524 104 K N -0.099 120.318 120.400 0.027 0.000 4.378 104 K HA -0.257 4.063 4.320 0.000 0.000 0.416 104 K C 0.483 177.135 176.600 0.087 0.000 0.469 104 K CA 1.958 58.271 56.287 0.045 0.000 1.807 104 K CB -1.772 30.748 32.500 0.034 0.000 0.965 104 K HN 0.321 nan 8.250 nan 0.000 0.530 105 T N 2.722 117.363 114.554 0.146 0.000 2.897 105 T HA 0.445 4.795 4.350 0.000 0.000 0.294 105 T C -2.594 172.249 174.700 0.237 0.000 1.004 105 T CA -1.690 60.505 62.100 0.159 0.000 1.106 105 T CB 0.872 69.843 68.868 0.171 0.000 0.949 105 T HN 0.213 nan 8.240 nan 0.000 0.520 106 P HA 0.126 nan 4.420 nan 0.000 0.266 106 P C 0.279 177.595 177.300 0.026 0.000 1.195 106 P CA -0.336 62.756 63.100 -0.014 0.000 0.768 106 P CB 0.361 31.846 31.700 -0.358 0.000 0.838 107 I N 4.338 124.896 120.570 -0.020 0.000 2.741 107 I HA 0.008 4.178 4.170 0.000 0.000 0.288 107 I C -2.033 173.982 176.117 -0.169 0.000 1.192 107 I CA -1.780 59.235 61.300 -0.474 0.000 1.426 107 I CB 0.338 38.012 38.000 -0.543 0.000 1.367 107 I HN 0.218 nan 8.210 nan 0.000 0.563 108 P HA 0.008 nan 4.420 nan 0.000 0.268 108 P C 0.777 178.006 177.300 -0.118 0.000 1.205 108 P CA -0.301 62.734 63.100 -0.108 0.000 0.771 108 P CB 0.499 32.133 31.700 -0.110 0.000 0.858 109 I N 4.429 124.933 120.570 -0.111 0.000 2.208 109 I HA -0.161 4.009 4.170 0.000 0.000 0.245 109 I C -0.783 175.290 176.117 -0.074 0.000 1.097 109 I CA 1.992 63.261 61.300 -0.051 0.000 1.363 109 I CB -2.868 35.145 38.000 0.022 0.000 1.051 109 I HN 0.378 nan 8.210 nan 0.000 0.413 110 P HA -0.082 nan 4.420 nan 0.000 0.216 110 P C 1.789 178.995 177.300 -0.157 0.000 1.153 110 P CA 1.980 65.013 63.100 -0.112 0.000 0.848 110 P CB -0.006 31.705 31.700 0.019 0.000 0.787 111 A N -1.013 121.731 122.820 -0.127 0.000 1.908 111 A HA -0.220 4.100 4.320 0.000 0.000 0.218 111 A C 2.127 179.608 177.584 -0.172 0.000 1.181 111 A CA 1.507 53.463 52.037 -0.135 0.000 0.627 111 A CB -1.881 16.992 19.000 -0.211 0.000 0.818 111 A HN 0.164 nan 8.150 nan 0.000 0.445 112 F N 0.976 120.732 119.950 -0.324 0.000 2.134 112 F HA -0.023 4.504 4.527 0.000 0.000 0.299 112 F C 2.482 178.021 175.800 -0.436 0.000 1.097 112 F CA 1.039 58.832 58.000 -0.346 0.000 1.264 112 F CB -0.479 38.332 39.000 -0.314 0.000 1.001 112 F HN 0.249 nan 8.300 nan 0.000 0.479 113 A N -0.171 122.373 122.820 -0.461 0.000 1.883 113 A HA -0.272 4.048 4.320 0.000 0.000 0.217 113 A C 1.943 178.965 177.584 -0.936 0.000 1.186 113 A CA 2.167 53.730 52.037 -0.789 0.000 0.624 113 A CB -1.302 16.988 19.000 -1.182 0.000 0.822 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 D N -1.167 118.894 120.400 -0.565 0.000 2.178 114 D HA -0.119 4.521 4.640 0.000 0.000 0.202 114 D C 2.197 178.361 176.300 -0.227 0.000 0.974 114 D CA 0.834 54.699 54.000 -0.224 0.000 0.841 114 D CB -0.006 40.789 40.800 -0.009 0.000 0.953 114 D HN 0.185 nan 8.370 nan 0.000 0.478 115 R N -0.001 120.296 120.500 -0.338 0.000 2.083 115 R HA -0.077 4.263 4.340 0.000 0.000 0.237 115 R C 2.472 178.551 176.300 -0.369 0.000 1.137 115 R CA 0.662 56.578 56.100 -0.306 0.000 0.951 115 R CB -0.987 29.094 30.300 -0.365 0.000 0.851 115 R HN 0.356 nan 8.270 nan 0.000 0.434 116 L N -0.473 120.359 121.223 -0.651 0.000 2.093 116 L HA -0.080 4.260 4.340 0.000 0.000 0.208 116 L C 2.506 179.206 176.870 -0.283 0.000 1.085 116 L CA 1.438 55.929 54.840 -0.581 0.000 0.755 116 L CB -0.916 40.582 42.059 -0.935 0.000 0.904 116 L HN 0.324 nan 8.230 nan 0.000 0.435 117 G N -0.908 107.747 108.800 -0.242 0.000 2.421 117 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 117 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 117 G C 1.486 176.422 174.900 0.060 0.000 1.171 117 G CA 0.174 45.296 45.100 0.038 0.000 0.775 117 G HN 0.263 nan 8.290 nan 0.000 0.543 118 Q N -0.526 119.301 119.800 0.046 0.000 2.124 118 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 118 Q C 2.195 178.274 176.000 0.131 0.000 0.977 118 Q CA 1.135 56.983 55.803 0.074 0.000 0.850 118 Q CB -0.506 28.270 28.738 0.062 0.000 0.901 118 Q HN 0.646 nan 8.270 nan 0.000 0.429 119 Y N 1.021 121.314 120.300 -0.011 0.000 2.163 119 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 119 Y C 2.298 178.323 175.900 0.209 0.000 1.136 119 Y CA 1.025 59.171 58.100 0.076 0.000 1.147 119 Y CB -0.286 38.153 38.460 -0.036 0.000 0.987 119 Y HN -0.166 nan 8.280 nan 0.000 0.509 120 V N 0.813 120.773 119.914 0.077 0.000 2.343 120 V HA -0.300 3.820 4.120 0.000 0.000 0.247 120 V C 2.480 178.663 176.094 0.147 0.000 1.051 120 V CA 2.247 64.592 62.300 0.075 0.000 1.036 120 V CB -0.711 31.083 31.823 -0.048 0.000 0.654 120 V HN 0.454 nan 8.190 nan 0.000 0.451 121 Q N 0.221 120.071 119.800 0.083 0.000 2.135 121 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 121 Q C 2.261 178.274 176.000 0.021 0.000 0.981 121 Q CA 2.063 57.890 55.803 0.040 0.000 0.856 121 Q CB -0.299 28.448 28.738 0.016 0.000 0.902 121 Q HN 0.619 nan 8.270 nan 0.000 0.425 122 A N 0.214 123.070 122.820 0.059 0.000 1.940 122 A HA -0.196 4.124 4.320 0.000 0.000 0.219 122 A C 1.211 178.759 177.584 -0.059 0.000 1.176 122 A CA 1.713 53.754 52.037 0.008 0.000 0.631 122 A CB -0.864 18.168 19.000 0.054 0.000 0.814 122 A HN 0.504 nan 8.150 nan 0.000 0.446 123 H N -0.304 118.717 119.070 -0.082 0.000 2.612 123 H HA 0.164 4.720 4.556 0.000 0.000 0.285 123 H C 1.247 176.501 175.328 -0.123 0.000 1.066 123 H CA 1.180 57.161 56.048 -0.111 0.000 1.180 123 H CB -0.144 29.494 29.762 -0.206 0.000 1.312 123 H HN 0.601 nan 8.280 nan 0.000 0.606 124 T N -3.617 110.888 114.554 -0.080 0.000 3.209 124 T HA 0.198 4.548 4.350 0.000 0.000 0.295 124 T C 1.123 175.663 174.700 -0.266 0.000 0.977 124 T CA -0.187 61.830 62.100 -0.139 0.000 0.922 124 T CB -0.214 68.591 68.868 -0.104 0.000 1.152 124 T HN 0.230 nan 8.240 nan 0.000 0.527 125 L N -0.440 120.537 121.223 -0.410 0.000 2.515 125 L HA 0.464 4.804 4.340 0.000 0.000 0.223 125 L C -0.310 176.053 176.870 -0.844 0.000 1.079 125 L CA 0.026 54.445 54.840 -0.703 0.000 0.857 125 L CB 0.223 41.682 42.059 -1.000 0.000 1.050 125 L HN 0.277 nan 8.230 nan 0.000 0.476 126 Y N -1.297 118.926 120.300 -0.129 0.000 2.576 126 Y HA 0.196 4.746 4.550 -0.000 0.000 0.346 126 Y C 0.802 176.635 175.900 -0.112 0.000 1.018 126 Y CA -1.455 56.576 58.100 -0.116 0.000 1.050 126 Y CB 0.687 39.072 38.460 -0.125 0.000 1.280 126 Y HN -0.051 nan 8.280 nan 0.000 0.474 127 N N -1.329 117.413 118.700 0.069 0.000 2.280 127 N HA -0.022 4.718 4.740 0.000 0.000 0.192 127 N C 0.486 175.997 175.510 0.001 0.000 1.109 127 N CA 0.536 53.590 53.050 0.007 0.000 0.855 127 N CB 0.186 38.670 38.487 -0.006 0.000 0.974 127 N HN 0.481 nan 8.380 nan 0.000 0.482 128 S N -0.183 115.526 115.700 0.015 0.000 2.593 128 S HA 0.116 4.586 4.470 0.000 0.000 0.217 128 S C 0.632 175.199 174.600 -0.055 0.000 0.966 128 S CA -0.172 58.008 58.200 -0.033 0.000 0.914 128 S CB -0.379 62.782 63.200 -0.066 0.000 0.776 128 S HN 0.274 nan 8.310 nan 0.000 0.523 129 V N -1.482 118.405 119.914 -0.045 0.000 3.102 129 V HA 0.701 4.821 4.120 0.000 0.000 0.312 129 V C -0.586 175.463 176.094 -0.076 0.000 1.135 129 V CA -1.536 60.714 62.300 -0.083 0.000 1.022 129 V CB 1.790 33.526 31.823 -0.145 0.000 1.056 129 V HN 0.318 nan 8.190 nan 0.000 0.436 130 R N 1.774 122.211 120.500 -0.105 0.000 2.604 130 R HA 0.698 5.038 4.340 0.000 0.000 0.287 130 R C -2.744 173.455 176.300 -0.169 0.000 0.970 130 R CA -1.769 54.262 56.100 -0.114 0.000 0.946 130 R CB 2.034 32.262 30.300 -0.121 0.000 1.127 130 R HN 0.629 nan 8.270 nan 0.000 0.473 131 P HA 0.094 nan 4.420 nan 0.000 0.274 131 P C -0.976 176.202 177.300 -0.203 0.000 1.256 131 P CA -0.150 62.885 63.100 -0.109 0.000 0.795 131 P CB 0.359 32.047 31.700 -0.020 0.000 1.038 132 F N -0.192 119.697 119.950 -0.100 0.000 2.443 132 F HA 0.310 4.837 4.527 0.000 0.000 0.353 132 F C 1.783 177.547 175.800 -0.060 0.000 1.101 132 F CA 0.430 58.357 58.000 -0.122 0.000 1.226 132 F CB 0.173 39.078 39.000 -0.158 0.000 1.140 132 F HN 0.280 nan 8.300 nan 0.000 0.557 133 G N 2.813 111.683 108.800 0.117 0.000 3.709 133 G HA2 0.441 4.401 3.960 0.000 0.000 0.272 133 G HA3 0.441 4.401 3.960 0.000 0.000 0.272 133 G C -0.818 174.138 174.900 0.092 0.000 1.259 133 G CA -0.014 45.137 45.100 0.085 0.000 1.512 133 G HN 0.578 nan 8.290 nan 0.000 0.625 134 V N -4.129 115.848 119.914 0.105 0.000 3.120 134 V HA 0.822 4.942 4.120 0.000 0.000 0.303 134 V C -0.660 175.485 176.094 0.085 0.000 1.238 134 V CA -1.068 61.281 62.300 0.082 0.000 1.008 134 V CB 1.744 33.569 31.823 0.004 0.000 1.064 134 V HN -0.022 nan 8.190 nan 0.000 0.434 135 S N 0.970 116.737 115.700 0.112 0.000 2.482 135 S HA 0.832 5.302 4.470 0.000 0.000 0.303 135 S C -0.296 174.399 174.600 0.158 0.000 1.091 135 S CA -0.383 57.886 58.200 0.114 0.000 1.057 135 S CB 1.782 65.042 63.200 0.101 0.000 1.031 135 S HN 1.011 nan 8.310 nan 0.000 0.485 136 T N 3.422 118.081 114.554 0.174 0.000 2.841 136 T HA 0.567 4.917 4.350 0.000 0.000 0.283 136 T C -0.540 174.333 174.700 0.289 0.000 1.000 136 T CA -0.393 61.864 62.100 0.262 0.000 0.977 136 T CB 0.711 69.730 68.868 0.252 0.000 0.979 136 T HN 0.437 nan 8.240 nan 0.000 0.446 137 I N 4.753 125.471 120.570 0.247 0.000 2.362 137 I HA 0.589 4.759 4.170 0.000 0.000 0.289 137 I C -0.767 175.498 176.117 0.246 0.000 0.994 137 I CA -0.862 60.542 61.300 0.174 0.000 1.158 137 I CB 0.738 38.827 38.000 0.149 0.000 1.315 137 I HN 0.635 nan 8.210 nan 0.000 0.451 138 F N 3.851 123.917 119.950 0.193 0.000 2.643 138 F HA 1.010 5.537 4.527 0.000 0.000 0.314 138 F C -0.110 175.892 175.800 0.335 0.000 1.096 138 F CA -0.758 57.275 58.000 0.055 0.000 0.953 138 F CB 1.698 40.728 39.000 0.051 0.000 1.345 138 F HN 0.552 nan 8.300 nan 0.000 0.468 139 G N -0.811 108.220 108.800 0.386 0.000 2.321 139 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 139 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 139 G C -1.074 174.031 174.900 0.342 0.000 1.287 139 G CA -0.048 45.308 45.100 0.427 0.000 0.846 139 G HN 1.981 nan 8.290 nan 0.000 0.508 140 G N -2.357 106.611 108.800 0.280 0.000 2.317 140 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 140 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 140 G C -1.856 173.173 174.900 0.214 0.000 1.287 140 G CA 0.288 45.503 45.100 0.191 0.000 0.850 140 G HN 1.458 nan 8.290 nan 0.000 0.515 141 V N 1.700 121.732 119.914 0.196 0.000 2.547 141 V HA 0.719 4.839 4.120 0.000 0.000 0.299 141 V C -0.303 175.940 176.094 0.247 0.000 1.040 141 V CA 0.116 62.534 62.300 0.197 0.000 0.913 141 V CB 1.484 33.368 31.823 0.103 0.000 0.992 141 V HN 1.150 nan 8.190 nan 0.000 0.449 142 D N 2.279 122.824 120.400 0.242 0.000 2.958 142 D HA 0.221 4.861 4.640 0.000 0.000 0.306 142 D C 0.890 177.274 176.300 0.141 0.000 1.226 142 D CA -0.741 53.373 54.000 0.189 0.000 1.032 142 D CB 0.662 41.569 40.800 0.178 0.000 1.400 142 D HN 0.180 nan 8.370 nan 0.000 0.587 143 K N -0.773 119.691 120.400 0.107 0.000 2.173 143 K HA -0.164 4.156 4.320 0.000 0.000 0.207 143 K C -0.231 176.429 176.600 0.101 0.000 1.046 143 K CA 1.458 57.795 56.287 0.084 0.000 0.929 143 K CB -0.525 32.017 32.500 0.071 0.000 0.720 143 K HN 0.460 nan 8.250 nan 0.000 0.453 144 N N 0.023 118.822 118.700 0.164 0.000 2.699 144 N HA 0.231 4.971 4.740 0.000 0.000 0.317 144 N C -0.157 175.428 175.510 0.126 0.000 1.661 144 N CA 0.248 53.389 53.050 0.151 0.000 0.979 144 N CB 1.374 39.969 38.487 0.181 0.000 1.329 144 N HN 0.345 nan 8.380 nan 0.000 0.497 145 G N 0.337 109.188 108.800 0.085 0.000 2.593 145 G HA2 -0.024 3.936 3.960 0.000 0.000 0.237 145 G HA3 -0.024 3.936 3.960 0.000 0.000 0.237 145 G C -0.370 174.518 174.900 -0.021 0.000 1.312 145 G CA -0.470 44.628 45.100 -0.003 0.000 0.896 145 G HN 0.608 nan 8.290 nan 0.000 0.574 146 A N -0.366 122.365 122.820 -0.148 0.000 2.286 146 A HA 0.824 5.144 4.320 0.000 0.000 0.286 146 A C -0.195 177.157 177.584 -0.387 0.000 1.097 146 A CA 0.379 52.352 52.037 -0.107 0.000 0.821 146 A CB 0.810 19.766 19.000 -0.072 0.000 1.076 146 A HN 1.481 nan 8.150 nan 0.000 0.490 147 H N -0.683 118.419 119.070 0.054 0.000 2.947 147 H HA 0.559 5.115 4.556 0.000 0.000 0.354 147 H C -1.264 174.068 175.328 0.007 0.000 1.085 147 H CA -0.417 55.649 56.048 0.031 0.000 1.253 147 H CB 1.476 31.357 29.762 0.199 0.000 1.757 147 H HN 0.604 nan 8.280 nan 0.000 0.523 148 L N 3.009 124.192 121.223 -0.067 0.000 2.362 148 L HA 0.618 4.958 4.340 0.000 0.000 0.271 148 L C -1.717 174.962 176.870 -0.319 0.000 1.002 148 L CA -0.422 54.369 54.840 -0.081 0.000 0.818 148 L CB 0.862 42.879 42.059 -0.070 0.000 1.298 148 L HN 0.636 nan 8.230 nan 0.000 0.420 149 Y N 4.006 124.139 120.300 -0.277 0.000 2.609 149 Y HA 0.711 5.261 4.550 0.000 0.000 0.342 149 Y C -0.520 175.086 175.900 -0.489 0.000 1.058 149 Y CA -0.705 57.153 58.100 -0.403 0.000 1.055 149 Y CB 2.295 40.197 38.460 -0.930 0.000 1.292 149 Y HN 0.589 nan 8.280 nan 0.000 0.476 150 M N 3.313 122.865 119.600 -0.080 0.000 2.224 150 M HA 0.522 5.002 4.480 0.000 0.000 0.281 150 M C -2.447 173.965 176.300 0.187 0.000 1.025 150 M CA -0.875 54.372 55.300 -0.088 0.000 0.954 150 M CB 1.450 33.772 32.600 -0.463 0.000 1.639 150 M HN 0.627 nan 8.290 nan 0.000 0.461 151 L N 4.857 126.237 121.223 0.262 0.000 2.322 151 L HA 0.627 4.967 4.340 0.000 0.000 0.281 151 L C -0.748 176.215 176.870 0.154 0.000 1.014 151 L CA 0.120 55.115 54.840 0.259 0.000 0.815 151 L CB 1.342 43.550 42.059 0.248 0.000 1.247 151 L HN 0.626 nan 8.230 nan 0.000 0.421 152 E N 5.048 125.328 120.200 0.133 0.000 2.250 152 E HA 0.369 4.719 4.350 0.000 0.000 0.265 152 E C -2.076 174.573 176.600 0.083 0.000 1.033 152 E CA -2.287 54.175 56.400 0.103 0.000 0.888 152 E CB 0.537 30.300 29.700 0.105 0.000 1.151 152 E HN 0.415 nan 8.360 nan 0.000 0.412 153 P HA -0.124 nan 4.420 nan 0.000 0.223 153 P C 1.061 178.410 177.300 0.081 0.000 1.144 153 P CA 1.292 64.453 63.100 0.101 0.000 0.783 153 P CB 0.218 31.977 31.700 0.099 0.000 0.771 154 S N -2.297 113.435 115.700 0.055 0.000 2.562 154 S HA 0.222 4.692 4.470 0.000 0.000 0.221 154 S C 1.721 176.333 174.600 0.020 0.000 0.975 154 S CA 0.659 58.874 58.200 0.026 0.000 0.918 154 S CB -0.951 62.258 63.200 0.015 0.000 0.772 154 S HN 0.263 nan 8.310 nan 0.000 0.531 155 G N 0.664 109.488 108.800 0.039 0.000 2.194 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 155 G C 0.172 175.083 174.900 0.019 0.000 0.987 155 G CA 0.160 45.284 45.100 0.040 0.000 0.635 155 G HN 0.913 nan 8.290 nan 0.000 0.520 156 S N 0.535 116.214 115.700 -0.035 0.000 2.564 156 S HA 0.641 5.111 4.470 0.000 0.000 0.278 156 S C -0.165 174.370 174.600 -0.108 0.000 1.333 156 S CA 0.578 58.666 58.200 -0.186 0.000 1.048 156 S CB 0.312 63.448 63.200 -0.106 0.000 0.900 156 S HN 1.692 nan 8.310 nan 0.000 0.505 157 Y N 1.356 121.420 120.300 -0.393 0.000 2.592 157 Y HA 0.769 5.319 4.550 0.000 0.000 0.334 157 Y C -1.737 173.942 175.900 -0.369 0.000 1.136 157 Y CA -1.818 56.184 58.100 -0.164 0.000 1.042 157 Y CB 0.200 38.688 38.460 0.046 0.000 1.325 157 Y HN 0.683 nan 8.280 nan 0.000 0.457 158 W N 0.601 122.295 121.300 0.656 0.000 3.018 158 W HA 0.717 5.377 4.660 -0.000 0.000 0.352 158 W C -0.146 176.674 176.519 0.503 0.000 1.230 158 W CA -1.401 56.222 57.345 0.463 0.000 1.162 158 W CB 1.973 31.507 29.460 0.123 0.000 1.483 158 W HN 0.943 nan 8.180 nan 0.000 0.584 159 G N 0.466 109.489 108.800 0.371 0.000 2.395 159 G HA2 0.549 4.509 3.960 0.000 0.000 0.283 159 G HA3 0.549 4.509 3.960 0.000 0.000 0.283 159 G C -1.968 172.920 174.900 -0.019 0.000 1.178 159 G CA -0.007 45.019 45.100 -0.125 0.000 0.837 159 G HN 0.314 nan 8.290 nan 0.000 0.518 160 Y N -0.357 119.838 120.300 -0.175 0.000 2.602 160 Y HA 0.418 4.968 4.550 0.000 0.000 0.342 160 Y C 1.246 177.083 175.900 -0.105 0.000 1.029 160 Y CA -1.095 56.954 58.100 -0.085 0.000 1.080 160 Y CB 2.700 41.137 38.460 -0.039 0.000 1.284 160 Y HN 0.509 nan 8.280 nan 0.000 0.485 161 K N 0.600 121.037 120.400 0.062 0.000 2.242 161 K HA 0.358 4.678 4.320 0.000 0.000 0.200 161 K C 0.282 176.898 176.600 0.026 0.000 1.050 161 K CA 0.647 56.936 56.287 0.004 0.000 0.981 161 K CB 0.588 33.076 32.500 -0.020 0.000 0.795 161 K HN 0.774 nan 8.250 nan 0.000 0.477 162 G N -0.096 108.760 108.800 0.094 0.000 2.742 162 G HA2 0.656 4.616 3.960 0.000 0.000 0.296 162 G HA3 0.656 4.616 3.960 0.000 0.000 0.296 162 G C -1.921 173.055 174.900 0.126 0.000 1.436 162 G CA -0.463 44.675 45.100 0.064 0.000 0.928 162 G HN 0.120 nan 8.290 nan 0.000 0.520 163 A N -0.372 122.462 122.820 0.024 0.000 2.572 163 A HA 1.092 5.412 4.320 0.000 0.000 0.295 163 A C -0.479 177.086 177.584 -0.033 0.000 1.072 163 A CA -0.056 51.950 52.037 -0.053 0.000 0.691 163 A CB 1.773 20.579 19.000 -0.323 0.000 1.291 163 A HN 2.523 nan 8.150 nan 0.000 0.404 164 A N 0.054 122.859 122.820 -0.025 0.000 2.589 164 A HA 0.933 5.253 4.320 0.000 0.000 0.296 164 A C -0.549 177.042 177.584 0.012 0.000 1.062 164 A CA 0.173 52.212 52.037 0.004 0.000 0.686 164 A CB 1.463 20.475 19.000 0.020 0.000 1.282 164 A HN 2.105 nan 8.150 nan 0.000 0.404 165 T N -0.490 114.079 114.554 0.025 0.000 2.792 165 T HA 0.827 5.177 4.350 0.000 0.000 0.303 165 T C 0.036 174.760 174.700 0.041 0.000 1.310 165 T CA 1.079 63.203 62.100 0.039 0.000 1.007 165 T CB 1.254 70.153 68.868 0.051 0.000 1.335 165 T HN 2.904 nan 8.240 nan 0.000 0.504 166 G N 2.310 111.137 108.800 0.046 0.000 2.549 166 G HA2 -0.037 3.923 3.960 0.000 0.000 0.404 166 G HA3 -0.037 3.923 3.960 0.000 0.000 0.404 166 G C 0.269 175.184 174.900 0.025 0.000 1.292 166 G CA 0.466 45.589 45.100 0.039 0.000 0.935 166 G HN 0.984 nan 8.290 nan 0.000 0.512 167 K N -0.243 120.166 120.400 0.016 0.000 2.032 167 K HA -0.064 4.256 4.320 0.000 0.000 0.218 167 K C 2.268 178.865 176.600 -0.005 0.000 1.054 167 K CA 2.996 59.284 56.287 0.002 0.000 0.941 167 K CB -0.836 31.657 32.500 -0.011 0.000 0.720 167 K HN 1.328 nan 8.250 nan 0.000 0.449 168 G N -0.066 108.726 108.800 -0.013 0.000 3.814 168 G HA2 0.020 3.980 3.960 0.000 0.000 0.293 168 G HA3 0.020 3.980 3.960 0.000 0.000 0.293 168 G C 0.771 175.671 174.900 0.001 0.000 1.243 168 G CA -0.133 44.959 45.100 -0.014 0.000 1.053 168 G HN 0.352 nan 8.290 nan 0.000 0.562 169 R N -0.205 120.303 120.500 0.013 0.000 2.127 169 R HA -0.152 4.188 4.340 0.000 0.000 0.238 169 R C 1.644 177.960 176.300 0.027 0.000 1.134 169 R CA 1.540 57.654 56.100 0.023 0.000 0.975 169 R CB -0.186 30.134 30.300 0.033 0.000 0.865 169 R HN 0.346 nan 8.270 nan 0.000 0.447 170 Q N 1.232 121.046 119.800 0.023 0.000 2.046 170 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 170 Q C 2.326 178.339 176.000 0.021 0.000 0.975 170 Q CA 2.225 58.042 55.803 0.024 0.000 0.836 170 Q CB -0.135 28.614 28.738 0.019 0.000 0.896 170 Q HN 0.324 nan 8.270 nan 0.000 0.428 171 S N 1.122 116.831 115.700 0.016 0.000 2.359 171 S HA -0.201 4.269 4.470 0.000 0.000 0.224 171 S C 2.086 176.700 174.600 0.024 0.000 1.035 171 S CA 1.042 59.253 58.200 0.018 0.000 1.018 171 S CB -0.721 62.487 63.200 0.013 0.000 0.876 171 S HN 0.517 nan 8.310 nan 0.000 0.448 172 A N 2.268 125.102 122.820 0.023 0.000 1.849 172 A HA -0.214 4.106 4.320 0.000 0.000 0.217 172 A C 2.073 179.676 177.584 0.032 0.000 1.202 172 A CA 1.903 53.956 52.037 0.027 0.000 0.629 172 A CB -0.734 18.279 19.000 0.022 0.000 0.834 172 A HN 0.473 nan 8.150 nan 0.000 0.447 173 K N -0.395 120.026 120.400 0.035 0.000 2.089 173 K HA -0.185 4.135 4.320 0.000 0.000 0.210 173 K C 2.309 178.930 176.600 0.035 0.000 1.048 173 K CA 1.323 57.636 56.287 0.043 0.000 0.926 173 K CB -0.454 32.077 32.500 0.051 0.000 0.714 173 K HN 0.490 nan 8.250 nan 0.000 0.448 174 A N 1.929 124.766 122.820 0.029 0.000 1.873 174 A HA -0.244 4.076 4.320 0.000 0.000 0.218 174 A C 2.016 179.616 177.584 0.025 0.000 1.193 174 A CA 1.817 53.869 52.037 0.025 0.000 0.629 174 A CB -0.429 18.584 19.000 0.022 0.000 0.826 174 A HN 0.219 nan 8.150 nan 0.000 0.447 175 E N -0.249 119.969 120.200 0.030 0.000 2.110 175 E HA -0.137 4.213 4.350 0.000 0.000 0.193 175 E C 2.025 178.643 176.600 0.030 0.000 0.988 175 E CA 0.684 57.104 56.400 0.033 0.000 0.804 175 E CB -0.462 29.264 29.700 0.042 0.000 0.745 175 E HN 0.441 nan 8.360 nan 0.000 0.458 176 L N 1.377 122.617 121.223 0.030 0.000 2.046 176 L HA -0.150 4.190 4.340 0.000 0.000 0.208 176 L C 2.165 179.048 176.870 0.021 0.000 1.077 176 L CA 1.584 56.440 54.840 0.026 0.000 0.747 176 L CB -1.217 40.862 42.059 0.034 0.000 0.896 176 L HN 0.192 nan 8.230 nan 0.000 0.432 177 E N -0.393 119.820 120.200 0.022 0.000 2.110 177 E HA -0.231 4.119 4.350 0.000 0.000 0.193 177 E C 2.128 178.733 176.600 0.009 0.000 0.988 177 E CA 0.993 57.401 56.400 0.013 0.000 0.804 177 E CB -0.007 29.701 29.700 0.012 0.000 0.745 177 E HN 0.479 nan 8.360 nan 0.000 0.458 178 K N 0.718 121.126 120.400 0.014 0.000 2.002 178 K HA -0.118 4.202 4.320 0.000 0.000 0.209 178 K C 2.247 178.854 176.600 0.012 0.000 1.048 178 K CA 1.025 57.320 56.287 0.013 0.000 0.930 178 K CB -0.188 32.324 32.500 0.019 0.000 0.714 178 K HN 0.079 nan 8.250 nan 0.000 0.438 179 L N 1.182 122.414 121.223 0.015 0.000 2.079 179 L HA -0.153 4.187 4.340 0.000 0.000 0.210 179 L C 1.338 178.209 176.870 0.002 0.000 1.081 179 L CA 0.600 55.447 54.840 0.011 0.000 0.752 179 L CB -0.577 41.489 42.059 0.011 0.000 0.896 179 L HN -0.022 nan 8.230 nan 0.000 0.433 185 S N 0.016 115.704 115.700 -0.020 0.000 2.607 185 S HA 0.830 5.300 4.470 0.000 0.000 0.303 185 S C 0.824 175.438 174.600 0.023 0.000 1.086 185 S CA -0.100 58.097 58.200 -0.004 0.000 0.995 185 S CB 1.595 64.795 63.200 -0.001 0.000 1.084 185 S HN 1.264 nan 8.310 nan 0.000 0.507 186 A N 1.985 124.843 122.820 0.064 0.000 1.869 186 A HA -0.156 4.164 4.320 0.000 0.000 0.218 186 A C 2.261 179.992 177.584 0.245 0.000 1.203 186 A CA 2.031 54.185 52.037 0.195 0.000 0.638 186 A CB -1.103 18.007 19.000 0.182 0.000 0.831 186 A HN 0.817 nan 8.150 nan 0.000 0.450 187 R N -0.453 120.174 120.500 0.211 0.000 2.096 187 R HA -0.121 4.219 4.340 0.000 0.000 0.240 187 R C 2.211 178.471 176.300 -0.066 0.000 1.139 187 R CA 1.780 57.932 56.100 0.088 0.000 0.952 187 R CB -0.407 29.930 30.300 0.062 0.000 0.854 187 R HN 0.600 nan 8.270 nan 0.000 0.436 188 E N -0.436 119.725 120.200 -0.066 0.000 2.047 188 E HA -0.061 4.289 4.350 0.000 0.000 0.191 188 E C 1.906 178.408 176.600 -0.164 0.000 0.987 188 E CA 1.368 57.683 56.400 -0.142 0.000 0.799 188 E CB -0.336 29.310 29.700 -0.090 0.000 0.752 188 E HN 0.349 nan 8.360 nan 0.000 0.449 189 A N 0.904 123.670 122.820 -0.090 0.000 1.978 189 A HA -0.156 4.164 4.320 0.000 0.000 0.220 189 A C 2.577 180.086 177.584 -0.125 0.000 1.170 189 A CA 1.511 53.496 52.037 -0.087 0.000 0.636 189 A CB -0.633 18.338 19.000 -0.049 0.000 0.810 189 A HN 0.143 nan 8.150 nan 0.000 0.448 190 V N 0.135 119.954 119.914 -0.159 0.000 2.295 190 V HA -0.303 3.817 4.120 0.000 0.000 0.246 190 V C 2.445 178.401 176.094 -0.231 0.000 1.049 190 V CA 2.446 64.603 62.300 -0.239 0.000 1.024 190 V CB -0.727 30.855 31.823 -0.402 0.000 0.648 190 V HN 0.582 nan 8.190 nan 0.000 0.447 191 K N -0.445 119.764 120.400 -0.320 0.000 2.001 191 K HA -0.218 4.102 4.320 0.000 0.000 0.208 191 K C 2.335 178.757 176.600 -0.297 0.000 1.048 191 K CA 1.458 57.469 56.287 -0.460 0.000 0.932 191 K CB -0.302 31.568 32.500 -1.051 0.000 0.715 191 K HN 0.247 nan 8.250 nan 0.000 0.437 192 Q N 0.846 120.486 119.800 -0.267 0.000 2.077 192 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 192 Q C 2.022 178.034 176.000 0.020 0.000 0.989 192 Q CA 2.190 57.964 55.803 -0.048 0.000 0.853 192 Q CB -0.513 28.193 28.738 -0.053 0.000 0.907 192 Q HN 0.380 nan 8.270 nan 0.000 0.418 193 A N -0.080 122.723 122.820 -0.028 0.000 1.940 193 A HA -0.129 4.191 4.320 0.000 0.000 0.219 193 A C 2.227 179.848 177.584 0.061 0.000 1.176 193 A CA 1.982 54.019 52.037 -0.001 0.000 0.631 193 A CB -1.050 17.923 19.000 -0.045 0.000 0.814 193 A HN 0.451 nan 8.150 nan 0.000 0.446 194 A N -0.434 122.428 122.820 0.070 0.000 1.972 194 A HA -0.147 4.173 4.320 0.000 0.000 0.219 194 A C 2.098 179.860 177.584 0.296 0.000 1.169 194 A CA 1.990 54.135 52.037 0.180 0.000 0.635 194 A CB -0.378 18.701 19.000 0.132 0.000 0.810 194 A HN 0.600 nan 8.150 nan 0.000 0.446 195 K N -0.136 120.405 120.400 0.234 0.000 1.991 195 K HA -0.068 4.252 4.320 0.000 0.000 0.207 195 K C 1.816 178.546 176.600 0.216 0.000 1.045 195 K CA 1.372 57.804 56.287 0.242 0.000 0.937 195 K CB -0.283 32.371 32.500 0.257 0.000 0.720 195 K HN 0.339 nan 8.250 nan 0.000 0.438 196 I N 2.107 122.766 120.570 0.147 0.000 2.185 196 I HA -0.327 3.843 4.170 0.000 0.000 0.246 196 I C 2.340 178.513 176.117 0.093 0.000 1.088 196 I CA 1.334 62.694 61.300 0.100 0.000 1.347 196 I CB -1.118 36.919 38.000 0.062 0.000 1.041 196 I HN 0.268 nan 8.210 nan 0.000 0.415 197 I N 0.151 120.783 120.570 0.104 0.000 2.179 197 I HA -0.290 3.880 4.170 0.000 0.000 0.242 197 I C 2.719 178.822 176.117 -0.023 0.000 1.088 197 I CA 1.663 62.972 61.300 0.015 0.000 1.357 197 I CB -1.404 36.606 38.000 0.017 0.000 1.051 197 I HN 0.151 nan 8.210 nan 0.000 0.409 198 Y N 0.598 120.934 120.300 0.059 0.000 2.128 198 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 198 Y C 1.543 177.505 175.900 0.103 0.000 1.154 198 Y CA 0.654 58.836 58.100 0.136 0.000 1.149 198 Y CB -0.549 38.022 38.460 0.184 0.000 0.976 198 Y HN 0.022 nan 8.280 nan 0.000 0.505 202 H N 0.716 119.675 119.070 -0.186 0.000 2.559 202 H HA 0.172 4.728 4.556 0.000 0.000 0.273 202 H C 1.525 176.780 175.328 -0.122 0.000 1.000 202 H CA 1.772 57.650 56.048 -0.283 0.000 1.195 202 H CB 0.192 29.622 29.762 -0.553 0.000 1.368 202 H HN 0.453 nan 8.280 nan 0.000 0.592 203 E N 0.500 120.613 120.200 -0.145 0.000 2.110 203 E HA -0.124 4.226 4.350 0.000 0.000 0.193 203 E C 0.866 177.365 176.600 -0.169 0.000 0.988 203 E CA 1.379 57.695 56.400 -0.139 0.000 0.804 203 E CB -0.174 29.502 29.700 -0.040 0.000 0.745 203 E HN 0.617 nan 8.360 nan 0.000 0.458 204 D N -0.790 119.525 120.400 -0.141 0.000 2.348 204 D HA 0.003 4.643 4.640 0.000 0.000 0.248 204 D C 0.204 176.417 176.300 -0.145 0.000 1.142 204 D CA 0.442 54.377 54.000 -0.108 0.000 0.904 204 D CB -0.180 40.580 40.800 -0.067 0.000 0.901 204 D HN 0.168 nan 8.370 nan 0.000 0.523 205 N N -0.117 118.422 118.700 -0.267 0.000 2.093 205 N HA -0.062 4.678 4.740 0.000 0.000 0.226 205 N C -0.814 174.414 175.510 -0.470 0.000 1.388 205 N CA -0.242 52.640 53.050 -0.281 0.000 0.752 205 N CB 0.325 38.683 38.487 -0.215 0.000 1.240 205 N HN -0.029 nan 8.380 nan 0.000 0.529 206 K N 1.109 121.236 120.400 -0.454 0.000 2.161 206 K HA -0.022 4.298 4.320 0.000 0.000 0.260 206 K C -0.969 175.585 176.600 -0.076 0.000 1.158 206 K CA 0.390 56.485 56.287 -0.321 0.000 1.172 206 K CB 0.067 32.485 32.500 -0.136 0.000 0.917 206 K HN 0.039 nan 8.250 nan 0.000 0.410 207 D N 3.247 123.759 120.400 0.186 0.000 2.299 207 D HA 0.529 5.169 4.640 0.000 0.000 0.243 207 D C -0.720 175.671 176.300 0.151 0.000 0.982 207 D CA -0.734 53.354 54.000 0.146 0.000 0.924 207 D CB 0.880 41.697 40.800 0.028 0.000 1.238 207 D HN 0.446 nan 8.370 nan 0.000 0.484 208 F N -0.673 119.174 119.950 -0.171 0.000 2.706 208 F HA 0.675 5.202 4.527 -0.000 0.000 0.328 208 F C -1.056 174.634 175.800 -0.183 0.000 1.123 208 F CA -1.002 56.873 58.000 -0.208 0.000 0.978 208 F CB 1.345 40.107 39.000 -0.395 0.000 1.404 208 F HN 0.198 nan 8.300 nan 0.000 0.497 209 E N 1.649 121.862 120.200 0.021 0.000 2.246 209 E HA 0.454 4.804 4.350 0.000 0.000 0.266 209 E C -2.015 174.674 176.600 0.147 0.000 0.880 209 E CA -1.029 55.333 56.400 -0.063 0.000 0.762 209 E CB 2.256 31.950 29.700 -0.011 0.000 1.180 209 E HN 0.789 nan 8.360 nan 0.000 0.416 210 L N 3.377 124.656 121.223 0.093 0.000 2.395 210 L HA 0.442 4.782 4.340 0.000 0.000 0.269 210 L C -0.745 176.193 176.870 0.114 0.000 1.133 210 L CA 0.316 55.266 54.840 0.183 0.000 0.812 210 L CB 1.209 43.404 42.059 0.227 0.000 1.125 210 L HN 0.643 nan 8.230 nan 0.000 0.452 211 E N 4.419 124.683 120.200 0.106 0.000 2.278 211 E HA 0.545 4.895 4.350 0.000 0.000 0.272 211 E C -1.614 175.022 176.600 0.060 0.000 0.890 211 E CA -0.478 55.981 56.400 0.098 0.000 0.770 211 E CB 1.485 31.256 29.700 0.119 0.000 1.212 211 E HN 0.632 nan 8.360 nan 0.000 0.415 212 I N 2.095 122.680 120.570 0.024 0.000 2.730 212 I HA 0.465 4.635 4.170 0.000 0.000 0.298 212 I C -0.445 175.591 176.117 -0.136 0.000 1.089 212 I CA -0.752 60.517 61.300 -0.052 0.000 1.041 212 I CB 2.193 40.125 38.000 -0.113 0.000 1.235 212 I HN 0.489 nan 8.210 nan 0.000 0.423 213 S N 3.360 118.975 115.700 -0.141 0.000 2.579 213 S HA 0.820 5.290 4.470 0.000 0.000 0.272 213 S C -1.829 172.805 174.600 0.057 0.000 1.141 213 S CA -0.690 57.372 58.200 -0.229 0.000 0.843 213 S CB 2.559 65.441 63.200 -0.530 0.000 1.122 213 S HN 0.774 nan 8.310 nan 0.000 0.468 214 W N -0.535 120.618 121.300 -0.245 0.000 3.074 214 W HA 0.784 5.444 4.660 0.000 0.000 0.332 214 W C -1.919 174.537 176.519 -0.105 0.000 1.253 214 W CA -2.265 55.002 57.345 -0.128 0.000 1.180 214 W CB 0.662 30.048 29.460 -0.124 0.000 1.445 214 W HN 1.083 nan 8.180 nan 0.000 0.573 215 C N 3.055 122.390 119.300 0.058 0.000 2.660 215 C HA 0.695 5.155 4.460 0.000 0.000 0.336 215 C C -0.861 174.040 174.990 -0.147 0.000 1.058 215 C CA -0.021 58.966 59.018 -0.052 0.000 1.368 215 C CB -0.125 27.712 27.740 0.163 0.000 1.884 215 C HN 0.674 nan 8.230 nan 0.000 0.454 216 S N 3.976 119.465 115.700 -0.352 0.000 2.519 216 S HA 0.448 4.918 4.470 0.000 0.000 0.309 216 S C 0.564 175.021 174.600 -0.239 0.000 1.100 216 S CA -0.611 57.406 58.200 -0.305 0.000 1.059 216 S CB 1.226 64.141 63.200 -0.475 0.000 1.008 216 S HN 0.892 nan 8.310 nan 0.000 0.478 217 L N 5.277 126.419 121.223 -0.136 0.000 2.349 217 L HA 0.064 4.404 4.340 0.000 0.000 0.220 217 L C 1.530 178.334 176.870 -0.110 0.000 1.130 217 L CA 2.228 57.011 54.840 -0.095 0.000 0.791 217 L CB -0.495 41.531 42.059 -0.055 0.000 0.918 217 L HN 0.771 nan 8.230 nan 0.000 0.444 218 S N -2.287 113.325 115.700 -0.146 0.000 2.526 218 S HA 0.520 4.990 4.470 0.000 0.000 0.245 218 S C 0.924 175.416 174.600 -0.180 0.000 1.103 218 S CA -0.111 58.012 58.200 -0.129 0.000 1.095 218 S CB 0.133 63.277 63.200 -0.093 0.000 0.826 218 S HN 0.330 nan 8.310 nan 0.000 0.468 219 G N 0.962 109.718 108.800 -0.074 0.000 3.979 219 G HA2 0.409 4.369 3.960 0.000 0.000 0.287 219 G HA3 0.409 4.369 3.960 0.000 0.000 0.287 219 G C -0.190 174.732 174.900 0.036 0.000 1.011 219 G CA -0.321 44.771 45.100 -0.012 0.000 0.818 219 G HN 0.473 nan 8.290 nan 0.000 0.470 220 L N 1.176 122.401 121.223 0.003 0.000 2.317 220 L HA 0.441 4.781 4.340 0.000 0.000 0.281 220 L C -0.026 176.887 176.870 0.072 0.000 1.024 220 L CA -1.263 53.614 54.840 0.062 0.000 0.810 220 L CB 1.816 43.900 42.059 0.041 0.000 1.240 220 L HN 0.156 nan 8.230 nan 0.000 0.427 221 H N 4.498 123.602 119.070 0.056 0.000 2.803 221 H HA 0.300 4.856 4.556 0.000 0.000 0.330 221 H C -1.217 174.189 175.328 0.130 0.000 1.057 221 H CA 0.302 56.395 56.048 0.075 0.000 1.458 221 H CB 0.763 30.554 29.762 0.047 0.000 1.470 221 H HN 0.589 nan 8.280 nan 0.000 0.560 222 K N 4.174 124.396 120.400 -0.297 0.000 2.508 222 K HA 0.260 4.580 4.320 0.000 0.000 0.260 222 K C -1.240 175.359 176.600 -0.001 0.000 0.949 222 K CA -0.785 55.523 56.287 0.035 0.000 0.834 222 K CB 1.762 34.366 32.500 0.173 0.000 1.365 222 K HN 0.187 nan 8.250 nan 0.000 0.437 223 F N 0.906 120.877 119.950 0.034 0.000 2.385 223 F HA 0.233 4.760 4.527 -0.000 0.000 0.336 223 F C 0.374 176.177 175.800 0.006 0.000 1.100 223 F CA -0.790 57.224 58.000 0.024 0.000 1.116 223 F CB 1.209 40.235 39.000 0.044 0.000 1.166 223 F HN 0.042 nan 8.300 nan 0.000 0.511 224 V N 4.105 124.030 119.914 0.017 0.000 2.408 224 V HA 0.287 4.407 4.120 0.000 0.000 0.267 224 V C -0.163 175.931 176.094 0.000 0.000 1.047 224 V CA -0.509 61.711 62.300 -0.133 0.000 0.937 224 V CB 0.289 31.896 31.823 -0.360 0.000 0.999 224 V HN 0.679 nan 8.190 nan 0.000 0.472 225 K N 2.799 123.209 120.400 0.017 0.000 2.378 225 K HA 0.822 5.142 4.320 0.000 0.000 0.244 225 K C 0.907 177.510 176.600 0.004 0.000 1.039 225 K CA -0.188 56.116 56.287 0.029 0.000 0.863 225 K CB 1.652 34.184 32.500 0.053 0.000 1.326 225 K HN 0.737 nan 8.250 nan 0.000 0.460 226 G N 1.354 110.157 108.800 0.006 0.000 2.672 226 G HA2 -0.406 3.554 3.960 0.000 0.000 0.324 226 G HA3 -0.406 3.554 3.960 0.000 0.000 0.324 226 G C 0.513 175.407 174.900 -0.010 0.000 1.286 226 G CA 1.022 46.122 45.100 0.001 0.000 1.004 226 G HN 0.740 nan 8.290 nan 0.000 0.548 227 D N -0.160 120.236 120.400 -0.007 0.000 2.137 227 D HA -0.102 4.538 4.640 0.000 0.000 0.189 227 D C 2.527 178.807 176.300 -0.033 0.000 0.998 227 D CA 1.719 55.711 54.000 -0.013 0.000 0.839 227 D CB -0.542 40.256 40.800 -0.004 0.000 0.962 227 D HN 0.381 nan 8.370 nan 0.000 0.446 228 L N 0.268 121.462 121.223 -0.047 0.000 2.089 228 L HA -0.164 4.176 4.340 0.000 0.000 0.213 228 L C 2.123 178.917 176.870 -0.127 0.000 1.079 228 L CA 1.362 56.141 54.840 -0.101 0.000 0.758 228 L CB -0.657 41.314 42.059 -0.146 0.000 0.891 228 L HN 0.092 nan 8.230 nan 0.000 0.433 229 L N -0.850 120.315 121.223 -0.097 0.000 1.988 229 L HA -0.207 4.133 4.340 0.000 0.000 0.207 229 L C 2.559 179.404 176.870 -0.042 0.000 1.071 229 L CA 2.055 56.849 54.840 -0.078 0.000 0.744 229 L CB -0.941 41.094 42.059 -0.041 0.000 0.893 229 L HN 0.404 nan 8.230 nan 0.000 0.433 230 Q N 0.110 119.893 119.800 -0.027 0.000 2.135 230 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 230 Q C 2.189 178.180 176.000 -0.015 0.000 0.981 230 Q CA 2.196 57.990 55.803 -0.015 0.000 0.856 230 Q CB -0.401 28.329 28.738 -0.012 0.000 0.902 230 Q HN 0.710 nan 8.270 nan 0.000 0.425 231 E N -1.166 119.019 120.200 -0.025 0.000 2.118 231 E HA -0.212 4.138 4.350 0.000 0.000 0.195 231 E C 1.554 178.153 176.600 -0.002 0.000 0.992 231 E CA 1.154 57.544 56.400 -0.016 0.000 0.804 231 E CB -0.202 29.477 29.700 -0.034 0.000 0.741 231 E HN 0.438 nan 8.360 nan 0.000 0.458 232 A N 0.790 123.589 122.820 -0.034 0.000 1.970 232 A HA 0.004 4.324 4.320 0.000 0.000 0.216 232 A C 2.118 179.721 177.584 0.032 0.000 1.170 232 A CA 0.605 52.628 52.037 -0.024 0.000 0.645 232 A CB -0.334 18.614 19.000 -0.087 0.000 0.816 232 A HN 0.316 nan 8.150 nan 0.000 0.447 233 I N 0.063 120.641 120.570 0.013 0.000 2.315 233 I HA -0.221 3.949 4.170 0.000 0.000 0.248 233 I C 1.770 177.820 176.117 -0.112 0.000 1.117 233 I CA 1.277 62.571 61.300 -0.010 0.000 1.404 233 I CB -0.376 37.644 38.000 0.033 0.000 1.071 233 I HN 0.278 nan 8.210 nan 0.000 0.419 234 D N 0.871 121.246 120.400 -0.043 0.000 2.077 234 D HA -0.231 4.409 4.640 0.000 0.000 0.196 234 D C 1.972 178.241 176.300 -0.052 0.000 0.986 234 D CA 1.288 55.256 54.000 -0.053 0.000 0.829 234 D CB -0.661 40.132 40.800 -0.012 0.000 0.983 234 D HN 0.240 nan 8.370 nan 0.000 0.453 235 F N 1.678 121.554 119.950 -0.123 0.000 2.176 235 F HA -0.314 4.213 4.527 0.000 0.000 0.301 235 F C 2.060 177.771 175.800 -0.149 0.000 1.071 235 F CA 1.764 59.698 58.000 -0.110 0.000 1.289 235 F CB 0.072 39.022 39.000 -0.084 0.000 1.028 235 F HN -0.057 nan 8.300 nan 0.000 0.494 236 A N -0.416 122.356 122.820 -0.079 0.000 1.850 236 A HA -0.111 4.209 4.320 0.000 0.000 0.212 236 A C 2.094 179.413 177.584 -0.442 0.000 1.208 236 A CA 1.015 52.874 52.037 -0.296 0.000 0.609 236 A CB -0.852 17.814 19.000 -0.557 0.000 0.860 236 A HN 0.378 nan 8.150 nan 0.000 0.448 237 Q N -0.069 119.412 119.800 -0.531 0.000 2.248 237 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 237 Q C 1.982 177.866 176.000 -0.194 0.000 0.984 237 Q CA 2.002 57.609 55.803 -0.326 0.000 0.875 237 Q CB -0.283 28.323 28.738 -0.220 0.000 0.910 237 Q HN 0.789 nan 8.270 nan 0.000 0.433 238 K N 0.760 121.031 120.400 -0.215 0.000 2.031 238 K HA -0.091 4.229 4.320 0.000 0.000 0.205 238 K C 1.133 177.608 176.600 -0.208 0.000 1.049 238 K CA 0.981 57.153 56.287 -0.191 0.000 0.939 238 K CB 0.150 32.523 32.500 -0.212 0.000 0.717 238 K HN 0.114 nan 8.250 nan 0.000 0.438 239 E N 0.334 120.360 120.200 -0.291 0.000 2.445 239 E HA -0.042 4.308 4.350 0.000 0.000 0.189 239 E C 0.817 177.338 176.600 -0.131 0.000 1.069 239 E CA -0.080 56.172 56.400 -0.246 0.000 0.871 239 E CB 0.272 29.750 29.700 -0.370 0.000 0.991 239 E HN 0.245 nan 8.360 nan 0.000 0.481 240 I N 0.653 121.163 120.570 -0.100 0.000 3.883 240 I HA 0.065 4.235 4.170 0.000 0.000 0.326 240 I C -0.240 175.875 176.117 -0.005 0.000 1.283 240 I CA 0.193 61.485 61.300 -0.014 0.000 1.161 240 I CB 0.093 38.117 38.000 0.040 0.000 1.012 240 I HN -0.080 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.677 118.700 -0.038 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 241 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667