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 2gpl_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 0.000 174.998 174.900 0.163 0.000 0.946 5 G CA 0.000 45.172 45.100 0.120 0.000 0.502 6 T N -4.163 110.382 114.554 -0.015 0.000 2.647 6 T HA 0.651 5.001 4.350 0.000 0.000 0.295 6 T C 1.014 175.568 174.700 -0.245 0.000 1.126 6 T CA 0.616 62.700 62.100 -0.027 0.000 1.040 6 T CB 1.371 70.230 68.868 -0.016 0.000 1.472 6 T HN 2.570 nan 8.240 nan 0.000 0.500 7 G N -0.669 108.038 108.800 -0.155 0.000 2.175 7 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 7 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 7 G C 0.553 175.350 174.900 -0.171 0.000 0.982 7 G CA 0.437 45.431 45.100 -0.176 0.000 0.641 7 G HN 0.781 nan 8.290 nan 0.000 0.527 8 Y N 1.806 122.066 120.300 -0.067 0.000 2.569 8 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 8 Y C 2.293 178.173 175.900 -0.032 0.000 1.144 8 Y CA 1.560 59.647 58.100 -0.022 0.000 1.321 8 Y CB 0.126 38.603 38.460 0.029 0.000 0.982 8 Y HN 0.527 nan 8.280 nan 0.000 0.558 9 D N -1.147 119.248 120.400 -0.008 0.000 2.368 9 D HA 0.027 4.667 4.640 0.000 0.000 0.218 9 D C 1.040 177.305 176.300 -0.059 0.000 1.112 9 D CA 0.254 54.205 54.000 -0.082 0.000 0.834 9 D CB -0.442 40.215 40.800 -0.238 0.000 0.953 9 D HN 0.364 nan 8.370 nan 0.000 0.505 10 L N -0.623 120.581 121.223 -0.031 0.000 2.463 10 L HA 0.200 4.540 4.340 0.000 0.000 0.219 10 L C 0.684 177.539 176.870 -0.025 0.000 1.088 10 L CA 0.187 55.016 54.840 -0.020 0.000 0.849 10 L CB 0.308 42.350 42.059 -0.028 0.000 1.012 10 L HN -0.140 nan 8.230 nan 0.000 0.468 11 S N -0.058 115.625 115.700 -0.029 0.000 2.478 11 S HA 0.185 4.655 4.470 0.000 0.000 0.312 11 S C 0.681 175.253 174.600 -0.047 0.000 1.094 11 S CA -0.617 57.563 58.200 -0.032 0.000 1.081 11 S CB 1.631 64.815 63.200 -0.027 0.000 1.007 11 S HN 0.110 nan 8.310 nan 0.000 0.475 12 N N 2.870 121.535 118.700 -0.057 0.000 2.060 12 N HA -0.158 4.582 4.740 0.000 0.000 0.195 12 N C 1.441 176.879 175.510 -0.121 0.000 1.028 12 N CA 2.283 55.285 53.050 -0.081 0.000 0.861 12 N CB -0.163 38.282 38.487 -0.069 0.000 1.029 12 N HN 0.612 nan 8.380 nan 0.000 0.428 13 S N -0.874 114.751 115.700 -0.126 0.000 2.614 13 S HA 0.236 4.706 4.470 0.000 0.000 0.230 13 S C 0.271 174.716 174.600 -0.259 0.000 0.952 13 S CA -0.688 57.383 58.200 -0.215 0.000 0.949 13 S CB -0.193 62.883 63.200 -0.207 0.000 0.786 13 S HN -0.008 nan 8.310 nan 0.000 0.478 14 V N 2.780 122.607 119.914 -0.145 0.000 2.530 14 V HA 0.350 4.470 4.120 0.000 0.000 0.282 14 V C -0.202 175.868 176.094 -0.040 0.000 1.048 14 V CA -0.550 61.722 62.300 -0.047 0.000 0.997 14 V CB -0.232 31.641 31.823 0.083 0.000 0.987 14 V HN 0.402 nan 8.190 nan 0.000 0.477 15 F N 3.600 123.600 119.950 0.084 0.000 2.438 15 F HA 0.334 4.861 4.527 -0.000 0.000 0.356 15 F C 1.156 176.976 175.800 0.033 0.000 1.099 15 F CA -0.053 57.970 58.000 0.040 0.000 1.185 15 F CB 1.164 40.167 39.000 0.005 0.000 1.115 15 F HN 0.638 nan 8.300 nan 0.000 0.526 16 S N 3.635 119.455 115.700 0.201 0.000 2.624 16 S HA 0.296 4.766 4.470 0.000 0.000 0.263 16 S C -2.055 172.404 174.600 -0.234 0.000 1.287 16 S CA -1.195 56.951 58.200 -0.091 0.000 0.990 16 S CB 0.864 64.241 63.200 0.294 0.000 0.950 16 S HN 0.390 nan 8.310 nan 0.000 0.561 17 P HA 0.160 nan 4.420 nan 0.000 0.261 17 P C 0.071 177.301 177.300 -0.118 0.000 1.288 17 P CA 0.793 63.734 63.100 -0.265 0.000 0.751 17 P CB -0.609 30.932 31.700 -0.264 0.000 1.103 18 G N -1.575 107.211 108.800 -0.022 0.000 2.666 18 G HA2 0.444 4.404 3.960 0.000 0.000 0.303 18 G HA3 0.444 4.404 3.960 0.000 0.000 0.303 18 G C 0.883 175.770 174.900 -0.023 0.000 1.412 18 G CA -0.118 44.966 45.100 -0.026 0.000 0.979 18 G HN 0.104 nan 8.290 nan 0.000 0.507 19 G N 1.636 110.414 108.800 -0.037 0.000 2.391 19 G HA2 -0.409 3.551 3.960 0.000 0.000 0.261 19 G HA3 -0.409 3.551 3.960 0.000 0.000 0.261 19 G C 1.155 176.138 174.900 0.140 0.000 0.985 19 G CA 1.945 47.037 45.100 -0.013 0.000 0.638 19 G HN 1.516 nan 8.290 nan 0.000 0.562 20 K N -3.272 117.175 120.400 0.078 0.000 8.320 20 K HA -0.235 4.085 4.320 0.000 0.000 0.241 20 K C 0.953 177.718 176.600 0.275 0.000 1.508 20 K CA 0.843 57.216 56.287 0.143 0.000 1.051 20 K CB -1.575 31.000 32.500 0.125 0.000 0.437 20 K HN 0.529 nan 8.250 nan 0.000 0.563 21 N N 0.291 118.892 118.700 -0.166 0.000 2.456 21 N HA -0.270 4.470 4.740 0.000 0.000 0.236 21 N C 0.826 176.298 175.510 -0.063 0.000 1.299 21 N CA 1.581 54.576 53.050 -0.091 0.000 0.822 21 N CB -0.560 37.890 38.487 -0.062 0.000 1.240 21 N HN 0.326 nan 8.380 nan 0.000 0.595 22 F N 0.171 120.016 119.950 -0.176 0.000 2.115 22 F HA -0.280 4.247 4.527 0.000 0.000 0.300 22 F C 2.516 177.947 175.800 -0.615 0.000 1.092 22 F CA 1.483 59.266 58.000 -0.363 0.000 1.245 22 F CB -0.245 38.502 39.000 -0.421 0.000 0.995 22 F HN 0.232 nan 8.300 nan 0.000 0.481 23 Q N -0.062 119.556 119.800 -0.304 0.000 2.181 23 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 23 Q C 2.569 178.510 176.000 -0.099 0.000 0.980 23 Q CA 1.303 56.953 55.803 -0.255 0.000 0.862 23 Q CB -0.717 27.940 28.738 -0.136 0.000 0.905 23 Q HN 0.339 nan 8.270 nan 0.000 0.429 24 V N 0.903 120.762 119.914 -0.092 0.000 2.453 24 V HA -0.202 3.918 4.120 0.000 0.000 0.247 24 V C 2.009 178.116 176.094 0.022 0.000 1.048 24 V CA 1.548 63.831 62.300 -0.029 0.000 1.049 24 V CB -0.355 31.438 31.823 -0.049 0.000 0.672 24 V HN 0.356 nan 8.190 nan 0.000 0.457 25 E N -0.825 119.377 120.200 0.004 0.000 2.106 25 E HA -0.184 4.166 4.350 0.000 0.000 0.192 25 E C 2.182 178.963 176.600 0.302 0.000 0.984 25 E CA 1.202 57.667 56.400 0.108 0.000 0.806 25 E CB -0.119 29.615 29.700 0.055 0.000 0.750 25 E HN 0.618 nan 8.360 nan 0.000 0.458 26 Y N 0.407 120.753 120.300 0.077 0.000 2.293 26 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 26 Y C 2.321 178.253 175.900 0.052 0.000 1.137 26 Y CA 0.480 58.626 58.100 0.076 0.000 1.202 26 Y CB -1.024 37.486 38.460 0.083 0.000 0.990 26 Y HN 0.026 nan 8.280 nan 0.000 0.537 27 A N -0.121 122.823 122.820 0.207 0.000 1.883 27 A HA -0.150 4.170 4.320 0.000 0.000 0.217 27 A C 2.519 180.172 177.584 0.115 0.000 1.186 27 A CA 1.978 54.091 52.037 0.126 0.000 0.624 27 A CB -1.196 17.856 19.000 0.087 0.000 0.822 27 A HN 0.213 nan 8.150 nan 0.000 0.444 28 V N 0.575 120.559 119.914 0.117 0.000 2.380 28 V HA -0.296 3.824 4.120 0.000 0.000 0.251 28 V C 2.553 178.702 176.094 0.092 0.000 1.063 28 V CA 2.255 64.615 62.300 0.101 0.000 1.055 28 V CB -0.652 31.228 31.823 0.095 0.000 0.657 28 V HN 0.441 nan 8.190 nan 0.000 0.455 29 K N 0.443 120.902 120.400 0.099 0.000 2.032 29 K HA -0.127 4.193 4.320 0.000 0.000 0.209 29 K C 2.317 178.952 176.600 0.058 0.000 1.048 29 K CA 1.714 58.040 56.287 0.066 0.000 0.927 29 K CB -0.952 31.573 32.500 0.041 0.000 0.712 29 K HN 0.500 nan 8.250 nan 0.000 0.441 30 A N 1.027 123.888 122.820 0.068 0.000 1.978 30 A HA -0.126 4.194 4.320 0.000 0.000 0.220 30 A C 2.498 180.124 177.584 0.069 0.000 1.170 30 A CA 1.660 53.734 52.037 0.062 0.000 0.636 30 A CB -0.572 18.467 19.000 0.065 0.000 0.810 30 A HN 0.081 nan 8.150 nan 0.000 0.448 31 V N 0.107 120.067 119.914 0.078 0.000 2.379 31 V HA -0.233 3.887 4.120 0.000 0.000 0.245 31 V C 2.294 178.432 176.094 0.072 0.000 1.044 31 V CA 2.099 64.450 62.300 0.084 0.000 1.036 31 V CB -0.862 31.016 31.823 0.091 0.000 0.664 31 V HN 0.651 nan 8.190 nan 0.000 0.453 32 E N 0.448 120.686 120.200 0.063 0.000 2.204 32 E HA -0.195 4.155 4.350 0.000 0.000 0.194 32 E C 1.880 178.505 176.600 0.041 0.000 0.989 32 E CA 0.931 57.361 56.400 0.050 0.000 0.824 32 E CB -0.284 29.443 29.700 0.045 0.000 0.756 32 E HN 0.562 nan 8.360 nan 0.000 0.477 33 N N 1.126 119.851 118.700 0.042 0.000 2.521 33 N HA -0.043 4.697 4.740 0.000 0.000 0.188 33 N C 0.310 175.845 175.510 0.040 0.000 1.146 33 N CA 0.226 53.296 53.050 0.034 0.000 0.893 33 N CB 0.274 38.779 38.487 0.031 0.000 0.975 33 N HN 0.034 nan 8.380 nan 0.000 0.451 34 G N -0.761 108.071 108.800 0.052 0.000 2.511 34 G HA2 0.255 4.215 3.960 0.000 0.000 0.316 34 G HA3 0.255 4.215 3.960 0.000 0.000 0.316 34 G C -0.460 174.471 174.900 0.052 0.000 1.210 34 G CA -0.297 44.840 45.100 0.061 0.000 0.969 34 G HN 0.063 nan 8.290 nan 0.000 0.492 35 T N -0.201 114.387 114.554 0.056 0.000 2.908 35 T HA 0.278 4.628 4.350 0.000 0.000 0.325 35 T C 0.845 175.568 174.700 0.038 0.000 1.092 35 T CA 0.642 62.768 62.100 0.043 0.000 1.125 35 T CB 0.554 69.452 68.868 0.050 0.000 1.016 35 T HN 0.627 nan 8.240 nan 0.000 0.550 36 T N 1.877 116.441 114.554 0.017 0.000 2.845 36 T HA 0.554 4.904 4.350 0.000 0.000 0.288 36 T C -0.334 174.380 174.700 0.022 0.000 0.980 36 T CA -0.663 61.447 62.100 0.017 0.000 1.071 36 T CB 0.207 69.074 68.868 -0.002 0.000 0.941 36 T HN 0.691 nan 8.240 nan 0.000 0.487 37 S N 4.427 120.149 115.700 0.035 0.000 2.564 37 S HA 0.829 5.299 4.470 0.000 0.000 0.274 37 S C -0.661 173.970 174.600 0.051 0.000 1.124 37 S CA -0.951 57.276 58.200 0.045 0.000 0.869 37 S CB 1.215 64.442 63.200 0.044 0.000 1.105 37 S HN 1.024 nan 8.310 nan 0.000 0.472 38 I N -2.254 118.355 120.570 0.064 0.000 3.354 38 I HA 1.003 5.173 4.170 0.000 0.000 0.316 38 I C -0.329 175.824 176.117 0.061 0.000 1.182 38 I CA -1.306 60.023 61.300 0.048 0.000 0.942 38 I CB 1.786 39.800 38.000 0.024 0.000 1.299 38 I HN 0.945 nan 8.210 nan 0.000 0.473 39 G N 1.982 110.776 108.800 -0.011 0.000 2.740 39 G HA2 0.712 4.672 3.960 0.000 0.000 0.296 39 G HA3 0.712 4.672 3.960 0.000 0.000 0.296 39 G C -1.523 173.290 174.900 -0.146 0.000 1.439 39 G CA -0.511 44.516 45.100 -0.123 0.000 1.066 39 G HN 0.581 nan 8.290 nan 0.000 0.527 40 I N 1.770 122.207 120.570 -0.222 0.000 2.439 40 I HA 0.343 4.513 4.170 0.000 0.000 0.285 40 I C 0.043 176.057 176.117 -0.172 0.000 1.021 40 I CA -0.801 60.412 61.300 -0.144 0.000 1.091 40 I CB 2.282 40.219 38.000 -0.104 0.000 1.242 40 I HN 0.320 nan 8.210 nan 0.000 0.439 41 K N 6.643 126.971 120.400 -0.120 0.000 2.276 41 K HA 0.435 4.755 4.320 0.000 0.000 0.285 41 K C -0.207 176.345 176.600 -0.080 0.000 1.062 41 K CA -0.456 55.765 56.287 -0.110 0.000 0.918 41 K CB 0.894 33.339 32.500 -0.091 0.000 1.055 41 K HN 0.868 nan 8.250 nan 0.000 0.477 42 C N 1.792 121.050 119.300 -0.071 0.000 2.604 42 C HA 0.346 4.806 4.460 0.000 0.000 0.416 42 C C 1.702 176.665 174.990 -0.046 0.000 1.566 42 C CA -0.466 58.524 59.018 -0.047 0.000 1.812 42 C CB 0.043 27.769 27.740 -0.023 0.000 2.028 42 C HN 1.037 nan 8.230 nan 0.000 0.489 43 N N 0.726 119.405 118.700 -0.035 0.000 2.348 43 N HA -0.157 4.583 4.740 0.000 0.000 0.185 43 N C 0.228 175.714 175.510 -0.040 0.000 1.019 43 N CA 1.645 54.673 53.050 -0.037 0.000 0.880 43 N CB -0.339 38.131 38.487 -0.027 0.000 0.965 43 N HN 0.915 nan 8.380 nan 0.000 0.437 44 D N -1.563 118.813 120.400 -0.039 0.000 2.740 44 D HA 0.273 4.913 4.640 0.000 0.000 0.305 44 D C 0.187 176.460 176.300 -0.045 0.000 1.583 44 D CA -0.417 53.558 54.000 -0.042 0.000 0.790 44 D CB 0.304 41.079 40.800 -0.042 0.000 1.187 44 D HN 0.304 nan 8.370 nan 0.000 0.447 45 G N -0.689 108.086 108.800 -0.041 0.000 2.435 45 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 45 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 45 G C -1.610 173.263 174.900 -0.045 0.000 1.240 45 G CA -0.039 45.041 45.100 -0.034 0.000 0.872 45 G HN 0.769 nan 8.290 nan 0.000 0.480 46 V N -3.043 116.836 119.914 -0.058 0.000 3.087 46 V HA 0.899 5.019 4.120 0.000 0.000 0.306 46 V C -0.970 174.959 176.094 -0.275 0.000 1.187 46 V CA -1.001 61.176 62.300 -0.206 0.000 0.999 46 V CB 1.380 33.033 31.823 -0.284 0.000 1.049 46 V HN 1.053 nan 8.190 nan 0.000 0.431 47 V N 2.497 122.141 119.914 -0.450 0.000 2.656 47 V HA 0.701 4.821 4.120 0.000 0.000 0.307 47 V C -1.002 174.718 176.094 -0.623 0.000 1.051 47 V CA -0.279 61.820 62.300 -0.336 0.000 0.893 47 V CB 1.789 33.532 31.823 -0.134 0.000 0.999 47 V HN 0.806 nan 8.190 nan 0.000 0.426 48 F N 2.292 122.247 119.950 0.008 0.000 2.532 48 F HA 0.892 5.419 4.527 -0.000 0.000 0.321 48 F C 0.322 176.099 175.800 -0.037 0.000 1.089 48 F CA -0.530 57.464 58.000 -0.009 0.000 0.926 48 F CB 2.221 41.223 39.000 0.003 0.000 1.168 48 F HN 0.626 nan 8.300 nan 0.000 0.459 49 A N 1.797 124.702 122.820 0.141 0.000 2.572 49 A HA 0.866 5.186 4.320 0.000 0.000 0.295 49 A C -1.939 175.693 177.584 0.080 0.000 1.072 49 A CA -0.831 51.256 52.037 0.083 0.000 0.691 49 A CB 2.016 21.048 19.000 0.053 0.000 1.291 49 A HN 0.796 nan 8.150 nan 0.000 0.404 50 V N 0.561 120.517 119.914 0.070 0.000 3.120 50 V HA 0.599 4.719 4.120 0.000 0.000 0.303 50 V C -0.822 175.315 176.094 0.072 0.000 1.238 50 V CA -0.475 61.858 62.300 0.055 0.000 1.008 50 V CB 1.943 33.781 31.823 0.026 0.000 1.064 50 V HN 1.133 nan 8.190 nan 0.000 0.434 51 E N 4.097 124.327 120.200 0.050 0.000 2.259 51 E HA 0.428 4.778 4.350 0.000 0.000 0.281 51 E C -0.974 175.680 176.600 0.091 0.000 1.027 51 E CA -0.546 55.890 56.400 0.061 0.000 0.838 51 E CB 1.066 30.720 29.700 -0.078 0.000 1.066 51 E HN 0.599 nan 8.360 nan 0.000 0.401 52 K N 5.196 125.689 120.400 0.155 0.000 2.521 52 K HA 0.301 4.621 4.320 0.000 0.000 0.248 52 K C -0.614 176.065 176.600 0.132 0.000 0.978 52 K CA -0.489 55.863 56.287 0.110 0.000 0.947 52 K CB 1.142 33.688 32.500 0.077 0.000 1.165 52 K HN 0.526 nan 8.250 nan 0.000 0.445 53 L N 4.367 125.658 121.223 0.114 0.000 2.477 53 L HA 0.116 4.456 4.340 0.000 0.000 0.272 53 L C 0.345 177.271 176.870 0.094 0.000 1.157 53 L CA -0.264 54.652 54.840 0.126 0.000 0.889 53 L CB 0.224 42.346 42.059 0.106 0.000 1.158 53 L HN 0.445 nan 8.230 nan 0.000 0.473 54 I N 3.993 124.620 120.570 0.094 0.000 2.293 54 I HA -0.012 4.158 4.170 0.000 0.000 0.299 54 I C 1.550 177.701 176.117 0.057 0.000 1.153 54 I CA 0.281 61.615 61.300 0.056 0.000 1.302 54 I CB 0.250 38.271 38.000 0.035 0.000 1.460 54 I HN 0.679 nan 8.210 nan 0.000 0.552 55 T N 3.144 117.728 114.554 0.049 0.000 2.759 55 T HA -0.102 4.248 4.350 0.000 0.000 0.269 55 T C 1.010 175.731 174.700 0.035 0.000 1.042 55 T CA 1.472 63.598 62.100 0.043 0.000 1.140 55 T CB 0.136 69.026 68.868 0.037 0.000 0.864 55 T HN 0.674 nan 8.240 nan 0.000 0.455 56 S N -1.588 114.129 115.700 0.029 0.000 2.636 56 S HA 0.363 4.833 4.470 0.000 0.000 0.268 56 S C -0.157 174.453 174.600 0.017 0.000 1.159 56 S CA -0.829 57.384 58.200 0.023 0.000 0.815 56 S CB 1.046 64.258 63.200 0.020 0.000 1.130 56 S HN -0.175 nan 8.310 nan 0.000 0.471 57 K N 0.964 121.372 120.400 0.013 0.000 2.365 57 K HA 0.203 4.523 4.320 0.000 0.000 0.199 57 K C 1.710 178.314 176.600 0.006 0.000 1.045 57 K CA 0.699 56.991 56.287 0.008 0.000 0.962 57 K CB -0.620 31.884 32.500 0.007 0.000 0.759 57 K HN 0.603 nan 8.250 nan 0.000 0.469 58 L N 0.617 121.845 121.223 0.009 0.000 2.275 58 L HA -0.098 4.242 4.340 0.000 0.000 0.215 58 L C 0.446 177.320 176.870 0.008 0.000 1.119 58 L CA 0.044 54.889 54.840 0.008 0.000 0.790 58 L CB -0.332 41.733 42.059 0.010 0.000 0.919 58 L HN -0.006 nan 8.230 nan 0.000 0.443 59 L N 0.421 121.649 121.223 0.009 0.000 2.462 59 L HA 0.041 4.381 4.340 0.000 0.000 0.272 59 L C 0.120 176.992 176.870 0.003 0.000 1.166 59 L CA 0.463 55.308 54.840 0.009 0.000 0.880 59 L CB 0.769 42.836 42.059 0.013 0.000 1.142 59 L HN -0.231 nan 8.230 nan 0.000 0.473 60 V N 6.778 126.693 119.914 0.002 0.000 2.485 60 V HA 0.100 4.220 4.120 0.000 0.000 0.287 60 V C -1.802 174.288 176.094 -0.006 0.000 1.022 60 V CA -1.264 61.035 62.300 -0.003 0.000 1.067 60 V CB 0.195 32.016 31.823 -0.003 0.000 0.967 60 V HN 0.682 nan 8.190 nan 0.000 0.479 61 P HA 0.125 nan 4.420 nan 0.000 0.268 61 P C 0.311 177.601 177.300 -0.017 0.000 1.205 61 P CA 0.101 63.191 63.100 -0.017 0.000 0.771 61 P CB 0.367 32.053 31.700 -0.023 0.000 0.858 62 Q N -0.243 119.547 119.800 -0.017 0.000 2.305 62 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 62 Q C 1.031 177.018 176.000 -0.020 0.000 0.663 62 Q CA 1.403 57.197 55.803 -0.015 0.000 1.389 62 Q CB -1.449 27.278 28.738 -0.019 0.000 1.566 62 Q HN 0.538 nan 8.270 nan 0.000 0.755 63 K N 0.758 121.149 120.400 -0.015 0.000 2.056 63 K HA 0.120 4.440 4.320 0.000 0.000 0.205 63 K C 0.806 177.399 176.600 -0.012 0.000 1.035 63 K CA 0.340 56.616 56.287 -0.018 0.000 0.955 63 K CB -0.163 32.330 32.500 -0.012 0.000 0.769 63 K HN 0.295 nan 8.250 nan 0.000 0.447 64 N N 3.150 121.852 118.700 0.004 0.000 2.736 64 N HA -0.016 4.724 4.740 0.000 0.000 0.307 64 N C -0.386 175.139 175.510 0.026 0.000 1.212 64 N CA 0.169 53.229 53.050 0.017 0.000 1.158 64 N CB -0.103 38.400 38.487 0.026 0.000 1.460 64 N HN -0.100 nan 8.380 nan 0.000 0.514 65 V N 1.581 121.504 119.914 0.014 0.000 2.740 65 V HA -0.032 4.088 4.120 0.000 0.000 0.303 65 V C 1.440 177.575 176.094 0.068 0.000 1.054 65 V CA 0.351 62.674 62.300 0.039 0.000 1.106 65 V CB 1.186 32.992 31.823 -0.029 0.000 0.957 65 V HN 0.441 nan 8.190 nan 0.000 0.486 66 K N 2.698 123.154 120.400 0.092 0.000 2.387 66 K HA 0.379 4.699 4.320 0.000 0.000 0.197 66 K C 0.358 176.937 176.600 -0.036 0.000 1.127 66 K CA -0.015 56.282 56.287 0.016 0.000 0.950 66 K CB 0.473 32.956 32.500 -0.028 0.000 1.017 66 K HN 0.505 nan 8.250 nan 0.000 0.519 67 I N 2.660 123.288 120.570 0.097 0.000 2.556 67 I HA -0.026 4.144 4.170 0.000 0.000 0.284 67 I C 0.004 176.215 176.117 0.156 0.000 1.114 67 I CA 0.348 61.669 61.300 0.034 0.000 1.418 67 I CB 0.683 38.672 38.000 -0.020 0.000 1.394 67 I HN 0.124 nan 8.210 nan 0.000 0.552 68 Q N 4.362 124.144 119.800 -0.029 0.000 2.345 68 Q HA 0.578 4.918 4.340 0.000 0.000 0.268 68 Q C -1.105 174.769 176.000 -0.210 0.000 1.054 68 Q CA -0.755 55.045 55.803 -0.004 0.000 0.835 68 Q CB 3.373 32.132 28.738 0.036 0.000 1.339 68 Q HN 0.488 nan 8.270 nan 0.000 0.447 69 V N 2.093 121.897 119.914 -0.184 0.000 2.630 69 V HA 0.567 4.687 4.120 0.000 0.000 0.305 69 V C -1.056 174.905 176.094 -0.221 0.000 1.046 69 V CA -0.466 61.618 62.300 -0.361 0.000 0.934 69 V CB 1.844 33.531 31.823 -0.225 0.000 1.003 69 V HN 0.546 nan 8.190 nan 0.000 0.451 70 V N 6.099 125.839 119.914 -0.291 0.000 2.487 70 V HA 0.483 4.603 4.120 0.000 0.000 0.298 70 V C 0.172 176.142 176.094 -0.206 0.000 1.028 70 V CA 0.321 62.467 62.300 -0.257 0.000 0.860 70 V CB 1.075 32.642 31.823 -0.427 0.000 0.991 70 V HN 1.223 nan 8.190 nan 0.000 0.427 71 D N 3.454 123.800 120.400 -0.090 0.000 3.497 71 D HA -0.263 4.377 4.640 0.000 0.000 0.178 71 D C 1.064 177.385 176.300 0.035 0.000 1.185 71 D CA 2.059 56.060 54.000 0.002 0.000 1.091 71 D CB -0.179 40.673 40.800 0.086 0.000 0.574 71 D HN 0.628 nan 8.370 nan 0.000 0.650 72 R N -1.481 119.091 120.500 0.121 0.000 2.509 72 R HA 0.205 4.545 4.340 0.000 0.000 0.297 72 R C 0.484 176.897 176.300 0.187 0.000 0.951 72 R CA 0.609 56.774 56.100 0.110 0.000 1.103 72 R CB 0.417 30.752 30.300 0.058 0.000 1.283 72 R HN 0.515 nan 8.270 nan 0.000 0.534 73 H N -1.497 117.546 119.070 -0.046 0.000 2.923 73 H HA 0.357 4.913 4.556 0.000 0.000 0.268 73 H C -0.010 175.300 175.328 -0.028 0.000 1.148 73 H CA -0.406 55.635 56.048 -0.012 0.000 1.146 73 H CB 0.198 29.946 29.762 -0.023 0.000 1.607 73 H HN -0.027 nan 8.280 nan 0.000 0.566 74 I N 1.103 121.447 120.570 -0.377 0.000 2.509 74 I HA 0.552 4.722 4.170 0.000 0.000 0.293 74 I C 0.174 176.017 176.117 -0.457 0.000 1.020 74 I CA -1.095 59.919 61.300 -0.475 0.000 1.088 74 I CB 2.433 39.935 38.000 -0.831 0.000 1.267 74 I HN 0.249 nan 8.210 nan 0.000 0.430 75 G N 4.097 112.650 108.800 -0.412 0.000 2.452 75 G HA2 0.635 4.595 3.960 0.000 0.000 0.324 75 G HA3 0.635 4.595 3.960 0.000 0.000 0.324 75 G C -1.427 172.982 174.900 -0.818 0.000 1.214 75 G CA -0.288 44.343 45.100 -0.782 0.000 0.947 75 G HN 0.651 nan 8.290 nan 0.000 0.478 76 C N 0.862 119.802 119.300 -0.600 0.000 2.535 76 C HA 0.783 5.243 4.460 0.000 0.000 0.319 76 C C -0.221 174.603 174.990 -0.276 0.000 1.171 76 C CA -0.705 58.136 59.018 -0.296 0.000 1.394 76 C CB 0.851 28.560 27.740 -0.052 0.000 1.990 76 C HN 0.662 nan 8.230 nan 0.000 0.466 77 V N 4.160 123.966 119.914 -0.180 0.000 2.925 77 V HA 0.915 5.035 4.120 0.000 0.000 0.311 77 V C -1.803 174.225 176.094 -0.111 0.000 1.104 77 V CA -0.340 61.800 62.300 -0.268 0.000 0.954 77 V CB 2.273 34.035 31.823 -0.102 0.000 1.022 77 V HN 0.942 nan 8.190 nan 0.000 0.427 78 Y N 1.523 121.859 120.300 0.060 0.000 2.609 78 Y HA 0.865 5.415 4.550 -0.000 0.000 0.336 78 Y C -0.631 175.308 175.900 0.065 0.000 1.129 78 Y CA -1.255 56.883 58.100 0.064 0.000 1.040 78 Y CB 1.433 39.923 38.460 0.051 0.000 1.310 78 Y HN 0.410 nan 8.280 nan 0.000 0.460 79 S N 0.497 116.365 115.700 0.281 0.000 2.513 79 S HA 0.904 5.374 4.470 0.000 0.000 0.299 79 S C 0.123 174.837 174.600 0.191 0.000 1.087 79 S CA -0.139 58.178 58.200 0.195 0.000 1.012 79 S CB 1.402 64.674 63.200 0.119 0.000 1.044 79 S HN 1.672 nan 8.310 nan 0.000 0.485 80 G N 1.318 110.216 108.800 0.162 0.000 2.250 80 G HA2 -0.042 3.918 3.960 0.000 0.000 0.196 80 G HA3 -0.042 3.918 3.960 0.000 0.000 0.196 80 G C -1.499 173.474 174.900 0.123 0.000 1.308 80 G CA -1.133 44.042 45.100 0.125 0.000 1.207 80 G HN 0.667 nan 8.290 nan 0.000 0.505 81 L N 2.344 123.623 121.223 0.094 0.000 2.485 81 L HA 0.154 4.494 4.340 0.000 0.000 0.279 81 L C 2.015 178.935 176.870 0.084 0.000 1.124 81 L CA -0.826 54.060 54.840 0.076 0.000 0.888 81 L CB 0.290 42.378 42.059 0.048 0.000 1.217 81 L HN 0.431 nan 8.230 nan 0.000 0.464 82 I N 4.812 125.460 120.570 0.129 0.000 2.091 82 I HA -0.177 3.993 4.170 0.000 0.000 0.239 82 I C -0.012 176.162 176.117 0.095 0.000 1.061 82 I CA 1.529 62.946 61.300 0.195 0.000 1.317 82 I CB -2.105 36.020 38.000 0.209 0.000 1.031 82 I HN 0.473 nan 8.210 nan 0.000 0.401 83 P HA -0.157 nan 4.420 nan 0.000 0.217 83 P C 1.119 178.446 177.300 0.045 0.000 1.151 83 P CA 1.581 64.719 63.100 0.062 0.000 0.849 83 P CB -0.023 31.709 31.700 0.053 0.000 0.787 84 D N -1.267 119.148 120.400 0.026 0.000 2.178 84 D HA -0.098 4.542 4.640 0.000 0.000 0.201 84 D C 2.201 178.491 176.300 -0.016 0.000 0.980 84 D CA 1.568 55.626 54.000 0.097 0.000 0.842 84 D CB -1.068 39.811 40.800 0.131 0.000 0.948 84 D HN 0.148 nan 8.370 nan 0.000 0.472 85 G N 0.398 108.960 108.800 -0.398 0.000 2.404 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 85 G C 1.700 176.227 174.900 -0.623 0.000 1.174 85 G CA 0.329 44.705 45.100 -1.206 0.000 0.780 85 G HN 0.201 nan 8.290 nan 0.000 0.537 86 R N -0.620 119.765 120.500 -0.193 0.000 2.083 86 R HA -0.119 4.221 4.340 0.000 0.000 0.237 86 R C 2.322 178.632 176.300 0.017 0.000 1.137 86 R CA 1.567 57.683 56.100 0.027 0.000 0.951 86 R CB -0.630 29.728 30.300 0.096 0.000 0.851 86 R HN 0.589 nan 8.270 nan 0.000 0.434 87 H N 0.641 119.706 119.070 -0.008 0.000 2.319 87 H HA -0.174 4.382 4.556 0.000 0.000 0.297 87 H C 1.873 177.212 175.328 0.020 0.000 1.097 87 H CA 1.902 57.991 56.048 0.068 0.000 1.285 87 H CB -0.134 29.744 29.762 0.194 0.000 1.368 87 H HN 0.076 nan 8.280 nan 0.000 0.495 88 L N -0.133 121.069 121.223 -0.034 0.000 2.141 88 L HA -0.081 4.259 4.340 0.000 0.000 0.209 88 L C 2.259 178.960 176.870 -0.280 0.000 1.094 88 L CA 1.122 55.798 54.840 -0.273 0.000 0.763 88 L CB -0.539 41.223 42.059 -0.494 0.000 0.908 88 L HN 0.286 nan 8.230 nan 0.000 0.437 89 V N -0.277 119.534 119.914 -0.172 0.000 2.379 89 V HA -0.256 3.864 4.120 0.000 0.000 0.245 89 V C 2.170 178.193 176.094 -0.118 0.000 1.044 89 V CA 1.954 64.196 62.300 -0.097 0.000 1.036 89 V CB -0.839 30.991 31.823 0.012 0.000 0.664 89 V HN 0.537 nan 8.190 nan 0.000 0.453 90 N N 0.099 118.716 118.700 -0.139 0.000 2.104 90 N HA -0.256 4.484 4.740 0.000 0.000 0.190 90 N C 2.026 177.406 175.510 -0.216 0.000 1.024 90 N CA 1.390 54.352 53.050 -0.147 0.000 0.853 90 N CB -0.173 38.227 38.487 -0.146 0.000 1.008 90 N HN 0.274 nan 8.380 nan 0.000 0.424 91 R N 1.049 121.339 120.500 -0.349 0.000 2.073 91 R HA -0.033 4.307 4.340 0.000 0.000 0.234 91 R C 2.167 178.254 176.300 -0.355 0.000 1.134 91 R CA 1.736 57.550 56.100 -0.477 0.000 0.952 91 R CB -1.038 28.737 30.300 -0.875 0.000 0.850 91 R HN 0.218 nan 8.270 nan 0.000 0.433 92 G N 0.108 108.733 108.800 -0.292 0.000 2.442 92 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 92 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 92 G C 1.448 176.389 174.900 0.069 0.000 1.141 92 G CA 0.893 45.928 45.100 -0.108 0.000 0.763 92 G HN 0.355 nan 8.290 nan 0.000 0.554 93 R N 0.364 120.853 120.500 -0.020 0.000 2.081 93 R HA -0.024 4.316 4.340 0.000 0.000 0.235 93 R C 2.597 178.884 176.300 -0.021 0.000 1.131 93 R CA 1.503 57.592 56.100 -0.019 0.000 0.960 93 R CB -0.263 30.012 30.300 -0.042 0.000 0.856 93 R HN 0.490 nan 8.270 nan 0.000 0.436 94 E N 0.237 120.399 120.200 -0.063 0.000 2.072 94 E HA -0.208 4.142 4.350 0.000 0.000 0.191 94 E C 1.883 178.463 176.600 -0.033 0.000 0.985 94 E CA 0.909 57.274 56.400 -0.058 0.000 0.801 94 E CB 0.002 29.644 29.700 -0.096 0.000 0.750 94 E HN 0.188 nan 8.360 nan 0.000 0.452 95 E N 1.024 121.191 120.200 -0.056 0.000 2.058 95 E HA -0.191 4.159 4.350 0.000 0.000 0.194 95 E C 1.893 178.549 176.600 0.094 0.000 0.997 95 E CA 1.496 57.884 56.400 -0.020 0.000 0.801 95 E CB -0.285 29.345 29.700 -0.117 0.000 0.746 95 E HN 0.266 nan 8.360 nan 0.000 0.450 96 A N 0.617 123.510 122.820 0.121 0.000 1.858 96 A HA -0.066 4.254 4.320 0.000 0.000 0.216 96 A C 2.439 180.105 177.584 0.137 0.000 1.190 96 A CA 2.267 54.389 52.037 0.141 0.000 0.617 96 A CB -1.139 17.901 19.000 0.068 0.000 0.827 96 A HN 0.346 nan 8.150 nan 0.000 0.443 97 A N -0.401 122.462 122.820 0.072 0.000 1.892 97 A HA -0.200 4.120 4.320 0.000 0.000 0.218 97 A C 2.533 180.148 177.584 0.051 0.000 1.188 97 A CA 2.615 54.682 52.037 0.048 0.000 0.631 97 A CB -1.175 17.834 19.000 0.013 0.000 0.822 97 A HN 0.763 nan 8.150 nan 0.000 0.447 98 S N -1.539 114.189 115.700 0.048 0.000 2.359 98 S HA -0.213 4.257 4.470 0.000 0.000 0.224 98 S C 1.825 176.435 174.600 0.016 0.000 1.035 98 S CA 1.848 60.057 58.200 0.015 0.000 1.018 98 S CB -0.569 62.641 63.200 0.017 0.000 0.876 98 S HN 0.597 nan 8.310 nan 0.000 0.448 99 F N 2.252 122.196 119.950 -0.010 0.000 2.102 99 F HA 0.029 4.556 4.527 0.000 0.000 0.298 99 F C 2.377 178.199 175.800 0.036 0.000 1.105 99 F CA 2.124 60.157 58.000 0.055 0.000 1.239 99 F CB -0.493 38.603 39.000 0.160 0.000 0.991 99 F HN 0.205 nan 8.300 nan 0.000 0.474 100 K N 0.630 121.214 120.400 0.306 0.000 2.097 100 K HA -0.244 4.076 4.320 0.000 0.000 0.206 100 K C 2.345 178.948 176.600 0.003 0.000 1.049 100 K CA 1.541 57.938 56.287 0.184 0.000 0.933 100 K CB -0.286 32.298 32.500 0.139 0.000 0.717 100 K HN 0.264 nan 8.250 nan 0.000 0.442 101 K N 0.495 120.869 120.400 -0.045 0.000 2.063 101 K HA -0.184 4.136 4.320 0.000 0.000 0.208 101 K C 2.108 178.600 176.600 -0.180 0.000 1.048 101 K CA 1.406 57.637 56.287 -0.093 0.000 0.928 101 K CB -0.069 32.379 32.500 -0.086 0.000 0.713 101 K HN 0.145 nan 8.250 nan 0.000 0.442 102 L N -0.282 120.729 121.223 -0.354 0.000 2.168 102 L HA -0.000 4.340 4.340 0.000 0.000 0.203 102 L C 1.281 177.831 176.870 -0.533 0.000 1.078 102 L CA 1.369 55.881 54.840 -0.546 0.000 0.780 102 L CB -0.103 41.413 42.059 -0.906 0.000 0.939 102 L HN 0.150 nan 8.230 nan 0.000 0.451 103 Y N -0.802 119.335 120.300 -0.272 0.000 2.457 103 Y HA 0.195 4.745 4.550 -0.000 0.000 0.263 103 Y C 1.835 177.669 175.900 -0.109 0.000 1.164 103 Y CA 0.034 57.977 58.100 -0.261 0.000 1.274 103 Y CB -0.047 38.079 38.460 -0.557 0.000 1.097 103 Y HN 0.180 nan 8.280 nan 0.000 0.523 104 K N -0.069 120.353 120.400 0.037 0.000 5.503 104 K HA -0.269 4.051 4.320 0.000 0.000 0.447 104 K C 0.532 177.183 176.600 0.086 0.000 0.396 104 K CA 2.029 58.344 56.287 0.046 0.000 1.904 104 K CB -1.837 30.684 32.500 0.035 0.000 0.786 104 K HN 0.318 nan 8.250 nan 0.000 0.639 105 T N 3.111 117.748 114.554 0.138 0.000 2.919 105 T HA 0.379 4.729 4.350 0.000 0.000 0.302 105 T C -2.482 172.338 174.700 0.200 0.000 1.031 105 T CA -1.349 60.837 62.100 0.144 0.000 1.127 105 T CB 0.706 69.672 68.868 0.163 0.000 0.952 105 T HN 0.266 nan 8.240 nan 0.000 0.540 106 P HA 0.151 nan 4.420 nan 0.000 0.269 106 P C 0.242 177.544 177.300 0.003 0.000 1.209 106 P CA -0.403 62.668 63.100 -0.048 0.000 0.776 106 P CB 0.396 31.871 31.700 -0.375 0.000 0.876 107 I N 3.913 124.473 120.570 -0.015 0.000 2.668 107 I HA 0.035 4.205 4.170 0.000 0.000 0.285 107 I C -2.054 173.981 176.117 -0.136 0.000 1.168 107 I CA -1.928 59.148 61.300 -0.372 0.000 1.424 107 I CB 0.404 38.111 38.000 -0.489 0.000 1.377 107 I HN 0.212 nan 8.210 nan 0.000 0.560 108 P HA 0.006 nan 4.420 nan 0.000 0.268 108 P C 0.755 177.980 177.300 -0.126 0.000 1.205 108 P CA -0.280 62.751 63.100 -0.114 0.000 0.771 108 P CB 0.488 32.116 31.700 -0.120 0.000 0.858 109 I N 4.329 124.820 120.570 -0.130 0.000 2.208 109 I HA -0.146 4.024 4.170 0.000 0.000 0.245 109 I C -0.811 175.270 176.117 -0.059 0.000 1.097 109 I CA 1.874 63.140 61.300 -0.056 0.000 1.363 109 I CB -2.892 35.107 38.000 -0.002 0.000 1.051 109 I HN 0.363 nan 8.210 nan 0.000 0.413 110 P HA -0.087 nan 4.420 nan 0.000 0.215 110 P C 1.820 179.039 177.300 -0.135 0.000 1.157 110 P CA 2.038 65.093 63.100 -0.074 0.000 0.863 110 P CB 0.012 31.737 31.700 0.041 0.000 0.787 111 A N -1.067 121.682 122.820 -0.118 0.000 1.902 111 A HA -0.217 4.103 4.320 0.000 0.000 0.217 111 A C 2.130 179.614 177.584 -0.168 0.000 1.181 111 A CA 1.479 53.437 52.037 -0.132 0.000 0.623 111 A CB -1.881 16.988 19.000 -0.218 0.000 0.818 111 A HN 0.159 nan 8.150 nan 0.000 0.443 112 F N 1.011 120.770 119.950 -0.319 0.000 2.134 112 F HA -0.041 4.486 4.527 0.000 0.000 0.299 112 F C 2.478 178.028 175.800 -0.416 0.000 1.097 112 F CA 1.038 58.837 58.000 -0.336 0.000 1.264 112 F CB -0.454 38.364 39.000 -0.303 0.000 1.001 112 F HN 0.250 nan 8.300 nan 0.000 0.479 113 A N -0.167 122.397 122.820 -0.426 0.000 1.883 113 A HA -0.272 4.048 4.320 0.000 0.000 0.217 113 A C 1.936 178.961 177.584 -0.931 0.000 1.186 113 A CA 2.152 53.753 52.037 -0.726 0.000 0.624 113 A CB -1.314 17.005 19.000 -1.136 0.000 0.822 113 A HN 0.490 nan 8.150 nan 0.000 0.444 114 D N -1.214 118.827 120.400 -0.599 0.000 2.178 114 D HA -0.131 4.509 4.640 0.000 0.000 0.202 114 D C 2.190 178.340 176.300 -0.250 0.000 0.974 114 D CA 0.878 54.714 54.000 -0.274 0.000 0.841 114 D CB 0.010 40.795 40.800 -0.025 0.000 0.953 114 D HN 0.172 nan 8.370 nan 0.000 0.478 115 R N 0.059 120.351 120.500 -0.347 0.000 2.080 115 R HA -0.096 4.244 4.340 0.000 0.000 0.236 115 R C 2.514 178.589 176.300 -0.375 0.000 1.137 115 R CA 0.767 56.678 56.100 -0.315 0.000 0.943 115 R CB -1.127 28.946 30.300 -0.378 0.000 0.846 115 R HN 0.354 nan 8.270 nan 0.000 0.431 116 L N -0.378 120.452 121.223 -0.656 0.000 2.083 116 L HA -0.107 4.233 4.340 0.000 0.000 0.209 116 L C 2.520 179.215 176.870 -0.292 0.000 1.083 116 L CA 1.446 55.938 54.840 -0.580 0.000 0.752 116 L CB -0.916 40.600 42.059 -0.904 0.000 0.899 116 L HN 0.341 nan 8.230 nan 0.000 0.433 117 G N -0.873 107.767 108.800 -0.266 0.000 2.433 117 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 117 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 117 G C 1.475 176.409 174.900 0.057 0.000 1.186 117 G CA 0.215 45.321 45.100 0.010 0.000 0.779 117 G HN 0.280 nan 8.290 nan 0.000 0.543 118 Q N -0.588 119.240 119.800 0.047 0.000 2.124 118 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 118 Q C 2.204 178.281 176.000 0.128 0.000 0.977 118 Q CA 1.153 57.002 55.803 0.075 0.000 0.850 118 Q CB -0.449 28.328 28.738 0.066 0.000 0.901 118 Q HN 0.661 nan 8.270 nan 0.000 0.429 119 Y N 1.116 121.406 120.300 -0.016 0.000 2.163 119 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 119 Y C 2.261 178.257 175.900 0.159 0.000 1.136 119 Y CA 1.020 59.155 58.100 0.059 0.000 1.147 119 Y CB -0.214 38.214 38.460 -0.053 0.000 0.987 119 Y HN -0.171 nan 8.280 nan 0.000 0.509 120 V N 0.813 120.761 119.914 0.056 0.000 2.427 120 V HA -0.283 3.837 4.120 0.000 0.000 0.248 120 V C 2.454 178.616 176.094 0.114 0.000 1.051 120 V CA 2.185 64.505 62.300 0.034 0.000 1.048 120 V CB -0.693 31.093 31.823 -0.062 0.000 0.666 120 V HN 0.446 nan 8.190 nan 0.000 0.456 121 Q N 0.229 120.073 119.800 0.072 0.000 2.170 121 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 121 Q C 2.247 178.261 176.000 0.022 0.000 0.976 121 Q CA 1.921 57.747 55.803 0.038 0.000 0.858 121 Q CB -0.228 28.522 28.738 0.020 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 A N 0.128 122.988 122.820 0.067 0.000 1.933 122 A HA -0.179 4.141 4.320 0.000 0.000 0.218 122 A C 1.175 178.757 177.584 -0.003 0.000 1.175 122 A CA 1.528 53.585 52.037 0.033 0.000 0.628 122 A CB -0.815 18.243 19.000 0.097 0.000 0.814 122 A HN 0.469 nan 8.150 nan 0.000 0.444 123 H N -0.092 118.928 119.070 -0.083 0.000 2.612 123 H HA 0.159 4.715 4.556 -0.000 0.000 0.285 123 H C 1.180 176.442 175.328 -0.111 0.000 1.066 123 H CA 1.172 57.160 56.048 -0.100 0.000 1.180 123 H CB -0.236 29.422 29.762 -0.173 0.000 1.312 123 H HN 0.591 nan 8.280 nan 0.000 0.606 124 T N -3.650 110.868 114.554 -0.060 0.000 3.209 124 T HA 0.198 4.548 4.350 0.000 0.000 0.295 124 T C 1.034 175.585 174.700 -0.248 0.000 0.977 124 T CA -0.201 61.825 62.100 -0.124 0.000 0.922 124 T CB -0.283 68.529 68.868 -0.094 0.000 1.152 124 T HN 0.234 nan 8.240 nan 0.000 0.527 125 L N -0.314 120.675 121.223 -0.390 0.000 2.556 125 L HA 0.483 4.823 4.340 0.000 0.000 0.226 125 L C -0.506 175.894 176.870 -0.785 0.000 1.089 125 L CA -0.100 54.337 54.840 -0.670 0.000 0.864 125 L CB 0.275 41.746 42.059 -0.980 0.000 1.067 125 L HN 0.272 nan 8.230 nan 0.000 0.477 126 Y N -1.234 118.995 120.300 -0.118 0.000 2.512 126 Y HA 0.183 4.733 4.550 -0.000 0.000 0.348 126 Y C 0.785 176.619 175.900 -0.110 0.000 0.990 126 Y CA -1.561 56.473 58.100 -0.110 0.000 1.033 126 Y CB 0.731 39.118 38.460 -0.122 0.000 1.259 126 Y HN -0.027 nan 8.280 nan 0.000 0.461 127 N N -1.167 117.574 118.700 0.068 0.000 2.398 127 N HA -0.052 4.688 4.740 0.000 0.000 0.188 127 N C 0.654 176.161 175.510 -0.005 0.000 1.122 127 N CA 0.617 53.669 53.050 0.004 0.000 0.866 127 N CB 0.174 38.657 38.487 -0.008 0.000 0.970 127 N HN 0.505 nan 8.380 nan 0.000 0.462 128 S N -0.287 115.417 115.700 0.006 0.000 2.558 128 S HA 0.082 4.552 4.470 0.000 0.000 0.217 128 S C 0.751 175.310 174.600 -0.069 0.000 0.975 128 S CA -0.059 58.114 58.200 -0.045 0.000 0.912 128 S CB -0.340 62.810 63.200 -0.084 0.000 0.776 128 S HN 0.276 nan 8.310 nan 0.000 0.526 129 V N -1.222 118.656 119.914 -0.061 0.000 3.126 129 V HA 0.712 4.832 4.120 0.000 0.000 0.314 129 V C -0.512 175.530 176.094 -0.087 0.000 1.138 129 V CA -1.562 60.675 62.300 -0.105 0.000 1.034 129 V CB 1.713 33.420 31.823 -0.193 0.000 1.075 129 V HN 0.332 nan 8.190 nan 0.000 0.442 130 R N 1.540 121.974 120.500 -0.110 0.000 2.604 130 R HA 0.694 5.034 4.340 0.000 0.000 0.287 130 R C -2.773 173.437 176.300 -0.150 0.000 0.970 130 R CA -1.799 54.234 56.100 -0.112 0.000 0.946 130 R CB 2.063 32.290 30.300 -0.121 0.000 1.127 130 R HN 0.627 nan 8.270 nan 0.000 0.473 131 P HA 0.097 nan 4.420 nan 0.000 0.274 131 P C -0.979 176.208 177.300 -0.187 0.000 1.256 131 P CA -0.167 62.878 63.100 -0.091 0.000 0.795 131 P CB 0.361 32.052 31.700 -0.014 0.000 1.038 132 F N -0.059 119.843 119.950 -0.081 0.000 2.456 132 F HA 0.286 4.813 4.527 0.000 0.000 0.358 132 F C 1.791 177.564 175.800 -0.045 0.000 1.095 132 F CA 0.482 58.423 58.000 -0.098 0.000 1.216 132 F CB 0.129 39.050 39.000 -0.132 0.000 1.125 132 F HN 0.288 nan 8.300 nan 0.000 0.549 133 G N 3.218 112.088 108.800 0.117 0.000 3.530 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.269 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.269 133 G C -0.709 174.253 174.900 0.104 0.000 1.314 133 G CA 0.067 45.221 45.100 0.091 0.000 1.441 133 G HN 0.581 nan 8.290 nan 0.000 0.595 134 V N -4.334 115.653 119.914 0.122 0.000 3.242 134 V HA 0.833 4.953 4.120 0.000 0.000 0.298 134 V C -0.691 175.464 176.094 0.101 0.000 1.352 134 V CA -1.089 61.272 62.300 0.101 0.000 1.052 134 V CB 1.762 33.604 31.823 0.031 0.000 1.101 134 V HN -0.034 nan 8.190 nan 0.000 0.446 135 S N 0.754 116.531 115.700 0.128 0.000 2.502 135 S HA 0.809 5.279 4.470 0.000 0.000 0.304 135 S C -0.332 174.375 174.600 0.178 0.000 1.097 135 S CA -0.407 57.869 58.200 0.128 0.000 1.045 135 S CB 1.795 65.062 63.200 0.112 0.000 1.019 135 S HN 1.006 nan 8.310 nan 0.000 0.481 136 T N 3.475 118.145 114.554 0.192 0.000 2.807 136 T HA 0.566 4.916 4.350 0.000 0.000 0.279 136 T C -0.372 174.523 174.700 0.324 0.000 0.993 136 T CA -0.362 61.909 62.100 0.284 0.000 0.970 136 T CB 0.662 69.683 68.868 0.255 0.000 0.950 136 T HN 0.427 nan 8.240 nan 0.000 0.441 137 I N 4.759 125.500 120.570 0.284 0.000 2.378 137 I HA 0.656 4.826 4.170 0.000 0.000 0.291 137 I C -0.720 175.594 176.117 0.328 0.000 0.992 137 I CA -0.821 60.617 61.300 0.230 0.000 1.154 137 I CB 0.888 39.005 38.000 0.197 0.000 1.315 137 I HN 0.677 nan 8.210 nan 0.000 0.448 138 F N 3.784 123.894 119.950 0.266 0.000 2.713 138 F HA 0.956 5.483 4.527 -0.000 0.000 0.311 138 F C -0.346 175.699 175.800 0.408 0.000 1.141 138 F CA -0.655 57.423 58.000 0.131 0.000 0.939 138 F CB 1.390 40.425 39.000 0.058 0.000 1.325 138 F HN 0.615 nan 8.300 nan 0.000 0.453 139 G N -0.650 108.441 108.800 0.485 0.000 2.317 139 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 139 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 139 G C -1.069 174.045 174.900 0.356 0.000 1.287 139 G CA 0.061 45.430 45.100 0.448 0.000 0.850 139 G HN 2.131 nan 8.290 nan 0.000 0.515 140 G N -2.299 106.658 108.800 0.261 0.000 2.341 140 G HA2 0.620 4.580 3.960 0.000 0.000 0.299 140 G HA3 0.620 4.580 3.960 0.000 0.000 0.299 140 G C -1.705 173.308 174.900 0.187 0.000 1.274 140 G CA 0.312 45.512 45.100 0.166 0.000 0.853 140 G HN 1.455 nan 8.290 nan 0.000 0.493 141 V N 1.659 121.673 119.914 0.166 0.000 2.532 141 V HA 0.705 4.825 4.120 0.000 0.000 0.295 141 V C -0.296 175.934 176.094 0.227 0.000 1.041 141 V CA 0.087 62.496 62.300 0.181 0.000 0.926 141 V CB 1.430 33.315 31.823 0.102 0.000 0.992 141 V HN 1.130 nan 8.190 nan 0.000 0.457 142 D N 1.888 122.420 120.400 0.220 0.000 2.812 142 D HA 0.206 4.846 4.640 0.000 0.000 0.318 142 D C 0.825 177.207 176.300 0.136 0.000 1.234 142 D CA -0.812 53.294 54.000 0.177 0.000 0.989 142 D CB 0.890 41.776 40.800 0.144 0.000 1.442 142 D HN 0.231 nan 8.370 nan 0.000 0.537 143 K N -0.738 119.721 120.400 0.099 0.000 2.207 143 K HA -0.238 4.082 4.320 0.000 0.000 0.208 143 K C -0.407 176.248 176.600 0.092 0.000 1.046 143 K CA 1.938 58.273 56.287 0.079 0.000 0.929 143 K CB -0.613 31.928 32.500 0.068 0.000 0.720 143 K HN 0.586 nan 8.250 nan 0.000 0.463 144 N N -0.922 117.864 118.700 0.143 0.000 2.726 144 N HA 0.340 5.080 4.740 0.000 0.000 0.253 144 N C -0.423 175.178 175.510 0.152 0.000 1.530 144 N CA 0.057 53.185 53.050 0.131 0.000 0.772 144 N CB 1.258 39.813 38.487 0.114 0.000 1.220 144 N HN 0.304 nan 8.380 nan 0.000 0.508 145 G N -0.307 108.551 108.800 0.098 0.000 2.631 145 G HA2 0.397 4.357 3.960 0.000 0.000 0.504 145 G HA3 0.397 4.357 3.960 0.000 0.000 0.504 145 G C -1.043 173.873 174.900 0.026 0.000 1.306 145 G CA -0.544 44.553 45.100 -0.004 0.000 0.897 145 G HN 0.874 nan 8.290 nan 0.000 0.520 146 A N -0.163 122.589 122.820 -0.112 0.000 2.306 146 A HA 0.925 5.245 4.320 0.000 0.000 0.330 146 A C -0.360 177.090 177.584 -0.224 0.000 1.146 146 A CA -0.087 51.944 52.037 -0.010 0.000 0.827 146 A CB 1.136 20.119 19.000 -0.029 0.000 1.178 146 A HN 1.478 nan 8.150 nan 0.000 0.490 147 H N -0.588 118.514 119.070 0.053 0.000 2.865 147 H HA 0.600 5.156 4.556 -0.000 0.000 0.362 147 H C -1.270 174.061 175.328 0.006 0.000 1.114 147 H CA -0.448 55.615 56.048 0.025 0.000 1.208 147 H CB 1.558 31.428 29.762 0.180 0.000 1.727 147 H HN 0.583 nan 8.280 nan 0.000 0.534 148 L N 2.949 124.135 121.223 -0.063 0.000 2.365 148 L HA 0.595 4.935 4.340 0.000 0.000 0.273 148 L C -1.724 174.983 176.870 -0.272 0.000 1.000 148 L CA -0.438 54.360 54.840 -0.070 0.000 0.819 148 L CB 0.797 42.816 42.059 -0.066 0.000 1.284 148 L HN 0.629 nan 8.230 nan 0.000 0.418 149 Y N 4.106 124.259 120.300 -0.244 0.000 2.588 149 Y HA 0.698 5.248 4.550 -0.000 0.000 0.343 149 Y C -0.520 175.127 175.900 -0.421 0.000 1.065 149 Y CA -0.674 57.211 58.100 -0.358 0.000 1.038 149 Y CB 2.321 40.237 38.460 -0.906 0.000 1.297 149 Y HN 0.589 nan 8.280 nan 0.000 0.467 150 M N 3.496 123.119 119.600 0.038 0.000 2.267 150 M HA 0.568 5.048 4.480 0.000 0.000 0.289 150 M C -2.427 174.024 176.300 0.251 0.000 1.043 150 M CA -0.918 54.382 55.300 0.001 0.000 0.928 150 M CB 1.522 33.897 32.600 -0.375 0.000 1.613 150 M HN 0.622 nan 8.290 nan 0.000 0.450 151 L N 4.822 126.216 121.223 0.285 0.000 2.333 151 L HA 0.626 4.966 4.340 0.000 0.000 0.280 151 L C -0.815 176.154 176.870 0.166 0.000 1.004 151 L CA 0.073 55.077 54.840 0.274 0.000 0.820 151 L CB 1.399 43.613 42.059 0.257 0.000 1.247 151 L HN 0.637 nan 8.230 nan 0.000 0.416 152 E N 5.031 125.316 120.200 0.142 0.000 2.280 152 E HA 0.383 4.733 4.350 0.000 0.000 0.261 152 E C -2.066 174.588 176.600 0.090 0.000 1.088 152 E CA -2.244 54.222 56.400 0.111 0.000 0.915 152 E CB 0.477 30.244 29.700 0.112 0.000 1.141 152 E HN 0.409 nan 8.360 nan 0.000 0.433 153 P HA -0.129 nan 4.420 nan 0.000 0.223 153 P C 1.046 178.396 177.300 0.083 0.000 1.144 153 P CA 1.384 64.547 63.100 0.105 0.000 0.783 153 P CB 0.198 31.960 31.700 0.102 0.000 0.771 154 S N -2.274 113.460 115.700 0.057 0.000 2.562 154 S HA 0.199 4.669 4.470 0.000 0.000 0.221 154 S C 1.711 176.326 174.600 0.024 0.000 0.975 154 S CA 0.593 58.809 58.200 0.028 0.000 0.918 154 S CB -1.089 62.121 63.200 0.017 0.000 0.772 154 S HN 0.269 nan 8.310 nan 0.000 0.531 155 G N 0.683 109.509 108.800 0.044 0.000 2.175 155 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 155 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 155 G C 0.132 175.053 174.900 0.034 0.000 0.982 155 G CA 0.211 45.339 45.100 0.046 0.000 0.641 155 G HN 0.923 nan 8.290 nan 0.000 0.527 156 S N 0.309 115.998 115.700 -0.018 0.000 2.565 156 S HA 0.714 5.184 4.470 0.000 0.000 0.276 156 S C -0.174 174.369 174.600 -0.095 0.000 1.326 156 S CA 0.411 58.509 58.200 -0.171 0.000 1.045 156 S CB 0.482 63.614 63.200 -0.115 0.000 0.918 156 S HN 1.643 nan 8.310 nan 0.000 0.505 157 Y N 1.202 121.280 120.300 -0.370 0.000 2.624 157 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 157 Y C -1.737 173.950 175.900 -0.355 0.000 1.155 157 Y CA -1.790 56.220 58.100 -0.150 0.000 1.046 157 Y CB 0.308 38.797 38.460 0.048 0.000 1.316 157 Y HN 0.690 nan 8.280 nan 0.000 0.457 158 W N 0.386 122.052 121.300 0.609 0.000 3.042 158 W HA 0.693 5.353 4.660 -0.000 0.000 0.342 158 W C -0.142 176.621 176.519 0.407 0.000 1.240 158 W CA -1.392 56.180 57.345 0.379 0.000 1.166 158 W CB 1.986 31.454 29.460 0.014 0.000 1.469 158 W HN 0.940 nan 8.180 nan 0.000 0.579 159 G N 0.484 109.453 108.800 0.281 0.000 2.444 159 G HA2 0.532 4.492 3.960 0.000 0.000 0.268 159 G HA3 0.532 4.492 3.960 0.000 0.000 0.268 159 G C -1.985 172.825 174.900 -0.150 0.000 1.203 159 G CA 0.013 44.983 45.100 -0.216 0.000 0.835 159 G HN 0.329 nan 8.290 nan 0.000 0.543 160 Y N -0.317 119.869 120.300 -0.190 0.000 2.545 160 Y HA 0.380 4.930 4.550 0.000 0.000 0.348 160 Y C 1.239 177.072 175.900 -0.112 0.000 1.002 160 Y CA -1.005 57.038 58.100 -0.094 0.000 1.039 160 Y CB 2.753 41.188 38.460 -0.040 0.000 1.271 160 Y HN 0.524 nan 8.280 nan 0.000 0.467 161 K N 1.031 121.468 120.400 0.061 0.000 2.137 161 K HA 0.299 4.619 4.320 0.000 0.000 0.202 161 K C 0.406 177.022 176.600 0.025 0.000 1.052 161 K CA 0.809 57.098 56.287 0.004 0.000 0.961 161 K CB 0.373 32.864 32.500 -0.016 0.000 0.741 161 K HN 0.788 nan 8.250 nan 0.000 0.452 162 G N -0.317 108.539 108.800 0.092 0.000 2.742 162 G HA2 0.649 4.609 3.960 0.000 0.000 0.296 162 G HA3 0.649 4.609 3.960 0.000 0.000 0.296 162 G C -1.940 173.015 174.900 0.090 0.000 1.436 162 G CA -0.454 44.677 45.100 0.052 0.000 0.928 162 G HN 0.133 nan 8.290 nan 0.000 0.520 163 A N -0.424 122.389 122.820 -0.012 0.000 2.572 163 A HA 1.082 5.402 4.320 0.000 0.000 0.295 163 A C -0.453 177.096 177.584 -0.058 0.000 1.072 163 A CA -0.037 51.936 52.037 -0.107 0.000 0.691 163 A CB 1.758 20.532 19.000 -0.377 0.000 1.291 163 A HN 2.487 nan 8.150 nan 0.000 0.404 164 A N 0.067 122.857 122.820 -0.050 0.000 2.594 164 A HA 0.954 5.274 4.320 0.000 0.000 0.295 164 A C -0.531 177.054 177.584 0.002 0.000 1.071 164 A CA 0.051 52.084 52.037 -0.006 0.000 0.685 164 A CB 1.639 20.647 19.000 0.014 0.000 1.285 164 A HN 1.984 nan 8.150 nan 0.000 0.405 165 T N -0.621 113.948 114.554 0.024 0.000 2.853 165 T HA 0.774 5.124 4.350 0.000 0.000 0.311 165 T C -0.001 174.726 174.700 0.046 0.000 1.307 165 T CA 1.150 63.274 62.100 0.040 0.000 1.019 165 T CB 1.200 70.101 68.868 0.055 0.000 1.264 165 T HN 2.881 nan 8.240 nan 0.000 0.497 166 G N 2.646 111.476 108.800 0.050 0.000 2.526 166 G HA2 -0.058 3.902 3.960 0.000 0.000 0.250 166 G HA3 -0.058 3.902 3.960 0.000 0.000 0.250 166 G C 0.314 175.232 174.900 0.030 0.000 1.289 166 G CA 0.507 45.635 45.100 0.045 0.000 0.947 166 G HN 0.978 nan 8.290 nan 0.000 0.517 167 K N -0.159 120.254 120.400 0.021 0.000 2.032 167 K HA -0.054 4.266 4.320 0.000 0.000 0.218 167 K C 2.283 178.880 176.600 -0.004 0.000 1.054 167 K CA 2.975 59.265 56.287 0.005 0.000 0.941 167 K CB -0.937 31.558 32.500 -0.008 0.000 0.720 167 K HN 1.344 nan 8.250 nan 0.000 0.449 168 G N 0.027 108.821 108.800 -0.010 0.000 3.678 168 G HA2 0.017 3.977 3.960 0.000 0.000 0.287 168 G HA3 0.017 3.977 3.960 0.000 0.000 0.287 168 G C 0.785 175.686 174.900 0.003 0.000 1.280 168 G CA -0.109 44.983 45.100 -0.013 0.000 1.118 168 G HN 0.368 nan 8.290 nan 0.000 0.563 169 R N -0.330 120.178 120.500 0.013 0.000 2.152 169 R HA -0.124 4.216 4.340 0.000 0.000 0.232 169 R C 1.661 177.975 176.300 0.023 0.000 1.117 169 R CA 1.429 57.542 56.100 0.022 0.000 0.981 169 R CB -0.154 30.164 30.300 0.030 0.000 0.870 169 R HN 0.340 nan 8.270 nan 0.000 0.451 170 Q N 1.157 120.968 119.800 0.019 0.000 2.046 170 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 170 Q C 2.307 178.318 176.000 0.018 0.000 0.975 170 Q CA 2.207 58.022 55.803 0.020 0.000 0.836 170 Q CB -0.038 28.710 28.738 0.015 0.000 0.896 170 Q HN 0.342 nan 8.270 nan 0.000 0.428 171 S N 1.241 116.948 115.700 0.012 0.000 2.351 171 S HA -0.226 4.244 4.470 0.000 0.000 0.220 171 S C 2.146 176.759 174.600 0.022 0.000 1.035 171 S CA 1.135 59.343 58.200 0.014 0.000 1.031 171 S CB -0.826 62.378 63.200 0.007 0.000 0.928 171 S HN 0.517 nan 8.310 nan 0.000 0.433 172 A N 2.137 124.970 122.820 0.022 0.000 1.873 172 A HA -0.210 4.110 4.320 0.000 0.000 0.218 172 A C 2.095 179.696 177.584 0.030 0.000 1.193 172 A CA 1.891 53.944 52.037 0.028 0.000 0.629 172 A CB -0.671 18.343 19.000 0.024 0.000 0.826 172 A HN 0.476 nan 8.150 nan 0.000 0.447 173 K N -0.539 119.879 120.400 0.031 0.000 2.103 173 K HA -0.135 4.185 4.320 0.000 0.000 0.207 173 K C 2.283 178.902 176.600 0.033 0.000 1.048 173 K CA 1.138 57.448 56.287 0.038 0.000 0.930 173 K CB -0.333 32.193 32.500 0.044 0.000 0.716 173 K HN 0.499 nan 8.250 nan 0.000 0.444 174 A N 1.687 124.523 122.820 0.027 0.000 1.855 174 A HA -0.168 4.152 4.320 0.000 0.000 0.215 174 A C 1.935 179.533 177.584 0.024 0.000 1.191 174 A CA 1.324 53.374 52.037 0.023 0.000 0.613 174 A CB -0.287 18.725 19.000 0.019 0.000 0.829 174 A HN 0.152 nan 8.150 nan 0.000 0.442 175 E N 0.050 120.267 120.200 0.028 0.000 2.118 175 E HA -0.166 4.184 4.350 0.000 0.000 0.195 175 E C 1.977 178.595 176.600 0.030 0.000 0.992 175 E CA 0.743 57.163 56.400 0.032 0.000 0.804 175 E CB -0.470 29.254 29.700 0.042 0.000 0.741 175 E HN 0.413 nan 8.360 nan 0.000 0.458 176 L N 1.319 122.559 121.223 0.029 0.000 2.046 176 L HA -0.143 4.197 4.340 0.000 0.000 0.208 176 L C 2.181 179.064 176.870 0.022 0.000 1.077 176 L CA 1.571 56.426 54.840 0.025 0.000 0.747 176 L CB -1.172 40.906 42.059 0.031 0.000 0.896 176 L HN 0.188 nan 8.230 nan 0.000 0.432 177 E N -0.417 119.796 120.200 0.022 0.000 2.110 177 E HA -0.230 4.120 4.350 0.000 0.000 0.193 177 E C 2.105 178.711 176.600 0.010 0.000 0.988 177 E CA 0.994 57.403 56.400 0.015 0.000 0.804 177 E CB 0.014 29.723 29.700 0.014 0.000 0.745 177 E HN 0.492 nan 8.360 nan 0.000 0.458 178 K N 0.703 121.111 120.400 0.014 0.000 2.002 178 K HA -0.128 4.192 4.320 0.000 0.000 0.209 178 K C 2.281 178.888 176.600 0.012 0.000 1.048 178 K CA 1.042 57.337 56.287 0.013 0.000 0.930 178 K CB -0.240 32.271 32.500 0.018 0.000 0.714 178 K HN 0.072 nan 8.250 nan 0.000 0.438 179 L N 1.273 122.505 121.223 0.015 0.000 2.043 179 L HA -0.169 4.171 4.340 0.000 0.000 0.212 179 L C 1.416 178.287 176.870 0.002 0.000 1.075 179 L CA 0.724 55.571 54.840 0.011 0.000 0.752 179 L CB -0.629 41.437 42.059 0.011 0.000 0.891 179 L HN -0.027 nan 8.230 nan 0.000 0.432 185 S N -0.338 115.352 115.700 -0.017 0.000 2.600 185 S HA 0.819 5.289 4.470 0.000 0.000 0.300 185 S C 0.764 175.383 174.600 0.031 0.000 1.087 185 S CA -0.052 58.149 58.200 0.001 0.000 0.965 185 S CB 1.626 64.827 63.200 0.002 0.000 1.089 185 S HN 1.277 nan 8.310 nan 0.000 0.496 186 A N 2.057 124.925 122.820 0.080 0.000 1.884 186 A HA -0.158 4.162 4.320 0.000 0.000 0.219 186 A C 2.258 179.989 177.584 0.246 0.000 1.197 186 A CA 2.074 54.243 52.037 0.221 0.000 0.637 186 A CB -1.073 18.073 19.000 0.244 0.000 0.827 186 A HN 0.825 nan 8.150 nan 0.000 0.450 187 R N -0.500 120.114 120.500 0.191 0.000 2.083 187 R HA -0.096 4.244 4.340 0.000 0.000 0.237 187 R C 2.261 178.503 176.300 -0.097 0.000 1.137 187 R CA 1.672 57.797 56.100 0.042 0.000 0.951 187 R CB -0.432 29.889 30.300 0.034 0.000 0.851 187 R HN 0.590 nan 8.270 nan 0.000 0.434 188 E N -0.157 119.993 120.200 -0.083 0.000 2.031 188 E HA -0.124 4.226 4.350 0.000 0.000 0.193 188 E C 1.932 178.433 176.600 -0.164 0.000 0.994 188 E CA 1.521 57.832 56.400 -0.149 0.000 0.800 188 E CB -0.441 29.202 29.700 -0.094 0.000 0.752 188 E HN 0.342 nan 8.360 nan 0.000 0.447 189 A N 0.937 123.701 122.820 -0.093 0.000 1.948 189 A HA -0.189 4.131 4.320 0.000 0.000 0.220 189 A C 2.615 180.123 177.584 -0.126 0.000 1.177 189 A CA 1.750 53.735 52.037 -0.086 0.000 0.636 189 A CB -0.749 18.221 19.000 -0.050 0.000 0.815 189 A HN 0.154 nan 8.150 nan 0.000 0.449 190 V N 0.100 119.910 119.914 -0.173 0.000 2.287 190 V HA -0.319 3.801 4.120 0.000 0.000 0.248 190 V C 2.474 178.432 176.094 -0.227 0.000 1.053 190 V CA 2.525 64.673 62.300 -0.253 0.000 1.027 190 V CB -0.725 30.838 31.823 -0.433 0.000 0.646 190 V HN 0.618 nan 8.190 nan 0.000 0.447 191 K N -0.470 119.744 120.400 -0.309 0.000 2.025 191 K HA -0.214 4.106 4.320 0.000 0.000 0.207 191 K C 2.299 178.767 176.600 -0.221 0.000 1.049 191 K CA 1.380 57.425 56.287 -0.402 0.000 0.933 191 K CB -0.308 31.602 32.500 -0.984 0.000 0.714 191 K HN 0.243 nan 8.250 nan 0.000 0.438 192 Q N 0.944 120.613 119.800 -0.217 0.000 2.112 192 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 192 Q C 1.997 178.023 176.000 0.043 0.000 0.987 192 Q CA 2.122 57.918 55.803 -0.012 0.000 0.858 192 Q CB -0.434 28.282 28.738 -0.037 0.000 0.905 192 Q HN 0.389 nan 8.270 nan 0.000 0.420 193 A N -0.246 122.569 122.820 -0.009 0.000 1.933 193 A HA -0.055 4.265 4.320 0.000 0.000 0.218 193 A C 2.217 179.850 177.584 0.083 0.000 1.175 193 A CA 1.763 53.810 52.037 0.016 0.000 0.628 193 A CB -0.972 18.009 19.000 -0.032 0.000 0.814 193 A HN 0.443 nan 8.150 nan 0.000 0.444 194 A N -0.319 122.559 122.820 0.097 0.000 1.972 194 A HA -0.139 4.181 4.320 0.000 0.000 0.219 194 A C 2.100 179.881 177.584 0.328 0.000 1.169 194 A CA 1.931 54.095 52.037 0.211 0.000 0.635 194 A CB -0.385 18.713 19.000 0.163 0.000 0.810 194 A HN 0.577 nan 8.150 nan 0.000 0.446 195 K N -0.112 120.442 120.400 0.257 0.000 1.984 195 K HA -0.098 4.222 4.320 0.000 0.000 0.209 195 K C 1.817 178.550 176.600 0.222 0.000 1.046 195 K CA 1.519 57.952 56.287 0.243 0.000 0.934 195 K CB -0.295 32.354 32.500 0.248 0.000 0.717 195 K HN 0.347 nan 8.250 nan 0.000 0.438 196 I N 2.122 122.786 120.570 0.158 0.000 2.185 196 I HA -0.320 3.850 4.170 0.000 0.000 0.246 196 I C 2.351 178.535 176.117 0.110 0.000 1.088 196 I CA 1.361 62.728 61.300 0.111 0.000 1.347 196 I CB -1.152 36.892 38.000 0.074 0.000 1.041 196 I HN 0.277 nan 8.210 nan 0.000 0.415 197 I N -0.160 120.493 120.570 0.138 0.000 2.252 197 I HA -0.279 3.891 4.170 0.000 0.000 0.245 197 I C 2.713 178.856 176.117 0.044 0.000 1.102 197 I CA 1.549 62.898 61.300 0.082 0.000 1.385 197 I CB -1.179 36.893 38.000 0.119 0.000 1.064 197 I HN 0.144 nan 8.210 nan 0.000 0.414 198 Y N 0.885 121.252 120.300 0.112 0.000 2.145 198 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 198 Y C 1.522 177.471 175.900 0.082 0.000 1.145 198 Y CA 0.671 58.864 58.100 0.155 0.000 1.148 198 Y CB -0.495 38.079 38.460 0.190 0.000 0.981 198 Y HN 0.014 nan 8.280 nan 0.000 0.507 202 H N 0.664 119.598 119.070 -0.226 0.000 2.547 202 H HA 0.195 4.751 4.556 0.000 0.000 0.272 202 H C 1.531 176.732 175.328 -0.213 0.000 0.989 202 H CA 1.778 57.600 56.048 -0.376 0.000 1.214 202 H CB 0.239 29.532 29.762 -0.781 0.000 1.389 202 H HN 0.411 nan 8.280 nan 0.000 0.577 203 E N 0.534 120.602 120.200 -0.219 0.000 2.118 203 E HA -0.125 4.225 4.350 0.000 0.000 0.195 203 E C 0.870 177.345 176.600 -0.209 0.000 0.992 203 E CA 1.365 57.645 56.400 -0.199 0.000 0.804 203 E CB -0.235 29.418 29.700 -0.079 0.000 0.741 203 E HN 0.618 nan 8.360 nan 0.000 0.458 204 D N -0.776 119.523 120.400 -0.169 0.000 2.348 204 D HA -0.003 4.637 4.640 0.000 0.000 0.248 204 D C 0.332 176.536 176.300 -0.160 0.000 1.142 204 D CA 0.433 54.358 54.000 -0.125 0.000 0.904 204 D CB -0.205 40.548 40.800 -0.078 0.000 0.901 204 D HN 0.187 nan 8.370 nan 0.000 0.523 205 N N -0.061 118.467 118.700 -0.287 0.000 2.093 205 N HA -0.072 4.668 4.740 0.000 0.000 0.226 205 N C -0.780 174.434 175.510 -0.495 0.000 1.388 205 N CA -0.249 52.624 53.050 -0.295 0.000 0.752 205 N CB 0.295 38.653 38.487 -0.215 0.000 1.240 205 N HN -0.042 nan 8.380 nan 0.000 0.529 206 K N 1.245 121.335 120.400 -0.517 0.000 2.166 206 K HA -0.063 4.257 4.320 0.000 0.000 0.258 206 K C -1.012 175.503 176.600 -0.142 0.000 1.207 206 K CA 0.472 56.514 56.287 -0.409 0.000 1.227 206 K CB -0.063 32.317 32.500 -0.200 0.000 0.872 206 K HN 0.057 nan 8.250 nan 0.000 0.426 207 D N 3.442 123.968 120.400 0.210 0.000 2.269 207 D HA 0.490 5.130 4.640 0.000 0.000 0.244 207 D C -0.633 175.795 176.300 0.214 0.000 0.992 207 D CA -0.776 53.357 54.000 0.222 0.000 0.894 207 D CB 0.860 41.718 40.800 0.097 0.000 1.248 207 D HN 0.456 nan 8.370 nan 0.000 0.468 208 F N -0.318 119.524 119.950 -0.180 0.000 2.740 208 F HA 0.705 5.232 4.527 -0.000 0.000 0.357 208 F C -0.737 174.948 175.800 -0.192 0.000 1.141 208 F CA -0.992 56.870 58.000 -0.229 0.000 1.044 208 F CB 1.389 40.114 39.000 -0.457 0.000 1.430 208 F HN 0.188 nan 8.300 nan 0.000 0.518 209 E N 1.427 121.485 120.200 -0.236 0.000 2.275 209 E HA 0.424 4.774 4.350 0.000 0.000 0.270 209 E C -2.083 174.437 176.600 -0.133 0.000 0.882 209 E CA -1.034 55.189 56.400 -0.295 0.000 0.758 209 E CB 2.562 32.196 29.700 -0.109 0.000 1.195 209 E HN 0.747 nan 8.360 nan 0.000 0.419 210 L N 3.247 124.353 121.223 -0.195 0.000 2.375 210 L HA 0.471 4.811 4.340 0.000 0.000 0.271 210 L C -0.774 176.120 176.870 0.041 0.000 1.107 210 L CA 0.208 55.053 54.840 0.008 0.000 0.806 210 L CB 1.314 43.398 42.059 0.041 0.000 1.146 210 L HN 0.634 nan 8.230 nan 0.000 0.447 211 E N 4.414 124.661 120.200 0.078 0.000 2.275 211 E HA 0.581 4.931 4.350 0.000 0.000 0.270 211 E C -1.622 175.020 176.600 0.070 0.000 0.882 211 E CA -0.498 55.958 56.400 0.094 0.000 0.758 211 E CB 1.558 31.332 29.700 0.123 0.000 1.195 211 E HN 0.642 nan 8.360 nan 0.000 0.419 212 I N 2.007 122.602 120.570 0.041 0.000 2.865 212 I HA 0.462 4.632 4.170 0.000 0.000 0.302 212 I C -0.541 175.506 176.117 -0.116 0.000 1.140 212 I CA -0.731 60.548 61.300 -0.035 0.000 1.021 212 I CB 2.247 40.188 38.000 -0.098 0.000 1.233 212 I HN 0.524 nan 8.210 nan 0.000 0.427 213 S N 3.175 118.792 115.700 -0.137 0.000 2.596 213 S HA 0.819 5.288 4.470 0.000 0.000 0.270 213 S C -1.952 172.692 174.600 0.073 0.000 1.155 213 S CA -0.686 57.378 58.200 -0.226 0.000 0.827 213 S CB 2.539 65.371 63.200 -0.614 0.000 1.130 213 S HN 0.797 nan 8.310 nan 0.000 0.467 214 W N -0.572 120.578 121.300 -0.249 0.000 3.025 214 W HA 0.782 5.442 4.660 0.000 0.000 0.343 214 W C -1.860 174.595 176.519 -0.107 0.000 1.246 214 W CA -2.174 55.098 57.345 -0.122 0.000 1.178 214 W CB 0.656 30.046 29.460 -0.117 0.000 1.463 214 W HN 1.167 nan 8.180 nan 0.000 0.578 215 C N 3.002 122.323 119.300 0.036 0.000 2.919 215 C HA 0.683 5.143 4.460 0.000 0.000 0.337 215 C C -0.890 174.012 174.990 -0.148 0.000 1.039 215 C CA 0.010 58.980 59.018 -0.079 0.000 1.373 215 C CB -0.148 27.675 27.740 0.138 0.000 1.843 215 C HN 0.707 nan 8.230 nan 0.000 0.493 216 S N 3.909 119.401 115.700 -0.347 0.000 2.502 216 S HA 0.490 4.960 4.470 0.000 0.000 0.304 216 S C 0.569 175.034 174.600 -0.224 0.000 1.097 216 S CA -0.627 57.406 58.200 -0.278 0.000 1.045 216 S CB 1.325 64.283 63.200 -0.404 0.000 1.019 216 S HN 0.946 nan 8.310 nan 0.000 0.481 217 L N 5.154 126.302 121.223 -0.124 0.000 2.261 217 L HA 0.094 4.434 4.340 0.000 0.000 0.216 217 L C 1.613 178.421 176.870 -0.103 0.000 1.114 217 L CA 2.327 57.115 54.840 -0.087 0.000 0.777 217 L CB -0.581 41.451 42.059 -0.045 0.000 0.910 217 L HN 0.783 nan 8.230 nan 0.000 0.440 218 S N -2.040 113.582 115.700 -0.130 0.000 2.506 218 S HA 0.504 4.974 4.470 0.000 0.000 0.245 218 S C 0.980 175.482 174.600 -0.164 0.000 1.088 218 S CA -0.107 58.024 58.200 -0.114 0.000 1.099 218 S CB -0.004 63.150 63.200 -0.077 0.000 0.805 218 S HN 0.370 nan 8.310 nan 0.000 0.461 219 G N 0.810 109.564 108.800 -0.076 0.000 3.829 219 G HA2 0.390 4.350 3.960 0.000 0.000 0.279 219 G HA3 0.390 4.350 3.960 0.000 0.000 0.279 219 G C -0.167 174.751 174.900 0.030 0.000 1.008 219 G CA -0.324 44.768 45.100 -0.013 0.000 0.840 219 G HN 0.475 nan 8.290 nan 0.000 0.474 220 L N 1.435 122.653 121.223 -0.009 0.000 2.317 220 L HA 0.428 4.768 4.340 0.000 0.000 0.281 220 L C -0.042 176.857 176.870 0.048 0.000 1.024 220 L CA -1.271 53.597 54.840 0.047 0.000 0.810 220 L CB 1.753 43.829 42.059 0.029 0.000 1.240 220 L HN 0.154 nan 8.230 nan 0.000 0.427 221 H N 4.808 123.898 119.070 0.034 0.000 2.848 221 H HA 0.274 4.830 4.556 0.000 0.000 0.317 221 H C -1.218 174.167 175.328 0.096 0.000 1.046 221 H CA 0.336 56.413 56.048 0.048 0.000 1.470 221 H CB 0.659 30.438 29.762 0.028 0.000 1.483 221 H HN 0.581 nan 8.280 nan 0.000 0.548 222 K N 4.455 124.664 120.400 -0.319 0.000 2.477 222 K HA 0.254 4.574 4.320 0.000 0.000 0.255 222 K C -1.068 175.528 176.600 -0.007 0.000 0.952 222 K CA -0.818 55.468 56.287 -0.002 0.000 0.826 222 K CB 1.826 34.400 32.500 0.123 0.000 1.331 222 K HN 0.202 nan 8.250 nan 0.000 0.437 223 F N 0.957 120.931 119.950 0.040 0.000 2.375 223 F HA 0.190 4.717 4.527 -0.000 0.000 0.333 223 F C 0.450 176.279 175.800 0.048 0.000 1.104 223 F CA -0.672 57.357 58.000 0.048 0.000 1.149 223 F CB 1.049 40.084 39.000 0.058 0.000 1.190 223 F HN 0.043 nan 8.300 nan 0.000 0.533 224 V N 4.016 123.974 119.914 0.072 0.000 2.455 224 V HA 0.274 4.394 4.120 0.000 0.000 0.273 224 V C -0.153 175.959 176.094 0.030 0.000 1.045 224 V CA -0.493 61.758 62.300 -0.081 0.000 0.976 224 V CB 0.395 32.034 31.823 -0.307 0.000 0.993 224 V HN 0.674 nan 8.190 nan 0.000 0.475 225 K N 2.779 123.200 120.400 0.035 0.000 2.433 225 K HA 0.803 5.123 4.320 0.000 0.000 0.252 225 K C 0.862 177.467 176.600 0.009 0.000 1.015 225 K CA -0.193 56.117 56.287 0.037 0.000 0.860 225 K CB 1.735 34.271 32.500 0.060 0.000 1.359 225 K HN 0.766 nan 8.250 nan 0.000 0.452 226 G N 1.415 110.219 108.800 0.007 0.000 2.652 226 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 226 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 226 G C 0.511 175.404 174.900 -0.011 0.000 1.295 226 G CA 0.991 46.091 45.100 -0.000 0.000 0.999 226 G HN 0.751 nan 8.290 nan 0.000 0.548 227 D N -0.247 120.148 120.400 -0.008 0.000 2.127 227 D HA -0.117 4.523 4.640 0.000 0.000 0.190 227 D C 2.510 178.790 176.300 -0.034 0.000 1.000 227 D CA 1.759 55.750 54.000 -0.015 0.000 0.839 227 D CB -0.478 40.318 40.800 -0.006 0.000 0.955 227 D HN 0.381 nan 8.370 nan 0.000 0.446 228 L N 0.279 121.474 121.223 -0.046 0.000 2.081 228 L HA -0.141 4.199 4.340 0.000 0.000 0.212 228 L C 2.081 178.877 176.870 -0.124 0.000 1.080 228 L CA 1.349 56.130 54.840 -0.099 0.000 0.754 228 L CB -0.685 41.293 42.059 -0.135 0.000 0.893 228 L HN 0.079 nan 8.230 nan 0.000 0.433 229 L N -0.757 120.410 121.223 -0.092 0.000 1.988 229 L HA -0.191 4.149 4.340 0.000 0.000 0.207 229 L C 2.575 179.417 176.870 -0.046 0.000 1.071 229 L CA 2.066 56.859 54.840 -0.077 0.000 0.744 229 L CB -0.993 41.042 42.059 -0.041 0.000 0.893 229 L HN 0.422 nan 8.230 nan 0.000 0.433 230 Q N 0.174 119.956 119.800 -0.031 0.000 2.112 230 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 230 Q C 2.202 178.190 176.000 -0.019 0.000 0.987 230 Q CA 2.353 58.144 55.803 -0.020 0.000 0.858 230 Q CB -0.434 28.294 28.738 -0.016 0.000 0.905 230 Q HN 0.695 nan 8.270 nan 0.000 0.420 231 E N -1.042 119.140 120.200 -0.029 0.000 2.097 231 E HA -0.245 4.105 4.350 0.000 0.000 0.196 231 E C 1.652 178.248 176.600 -0.007 0.000 1.000 231 E CA 1.341 57.728 56.400 -0.021 0.000 0.804 231 E CB -0.313 29.363 29.700 -0.042 0.000 0.740 231 E HN 0.448 nan 8.360 nan 0.000 0.454 232 A N 0.262 123.058 122.820 -0.040 0.000 1.968 232 A HA -0.065 4.255 4.320 0.000 0.000 0.217 232 A C 2.025 179.630 177.584 0.034 0.000 1.169 232 A CA 0.901 52.924 52.037 -0.024 0.000 0.638 232 A CB -0.352 18.594 19.000 -0.090 0.000 0.812 232 A HN 0.294 nan 8.150 nan 0.000 0.446 233 I N 0.835 121.411 120.570 0.011 0.000 2.179 233 I HA -0.235 3.935 4.170 0.000 0.000 0.242 233 I C 1.871 177.916 176.117 -0.121 0.000 1.088 233 I CA 1.720 63.016 61.300 -0.008 0.000 1.357 233 I CB -0.385 37.629 38.000 0.023 0.000 1.051 233 I HN 0.285 nan 8.210 nan 0.000 0.409 234 D N -0.112 120.257 120.400 -0.052 0.000 2.084 234 D HA -0.257 4.383 4.640 0.000 0.000 0.194 234 D C 2.140 178.402 176.300 -0.064 0.000 0.990 234 D CA 1.340 55.303 54.000 -0.063 0.000 0.826 234 D CB -0.664 40.125 40.800 -0.018 0.000 0.971 234 D HN 0.306 nan 8.370 nan 0.000 0.453 235 F N 1.679 121.549 119.950 -0.133 0.000 2.184 235 F HA -0.280 4.247 4.527 0.000 0.000 0.301 235 F C 2.146 177.851 175.800 -0.159 0.000 1.076 235 F CA 1.779 59.708 58.000 -0.117 0.000 1.295 235 F CB 0.038 38.984 39.000 -0.091 0.000 1.026 235 F HN -0.055 nan 8.300 nan 0.000 0.494 236 A N -0.607 122.140 122.820 -0.121 0.000 1.903 236 A HA -0.091 4.229 4.320 0.000 0.000 0.213 236 A C 2.120 179.396 177.584 -0.514 0.000 1.185 236 A CA 0.914 52.749 52.037 -0.336 0.000 0.628 236 A CB -0.638 18.073 19.000 -0.481 0.000 0.830 236 A HN 0.404 nan 8.150 nan 0.000 0.446 237 Q N -0.058 119.400 119.800 -0.569 0.000 2.170 237 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 237 Q C 2.012 177.887 176.000 -0.209 0.000 0.976 237 Q CA 1.809 57.394 55.803 -0.363 0.000 0.858 237 Q CB -0.203 28.392 28.738 -0.238 0.000 0.907 237 Q HN 0.804 nan 8.270 nan 0.000 0.433 238 K N 0.816 121.079 120.400 -0.229 0.000 2.031 238 K HA -0.096 4.224 4.320 0.000 0.000 0.205 238 K C 1.294 177.766 176.600 -0.213 0.000 1.049 238 K CA 1.033 57.201 56.287 -0.197 0.000 0.939 238 K CB 0.132 32.503 32.500 -0.215 0.000 0.717 238 K HN 0.100 nan 8.250 nan 0.000 0.438 239 E N 0.312 120.330 120.200 -0.303 0.000 2.502 239 E HA -0.067 4.283 4.350 0.000 0.000 0.194 239 E C 0.988 177.504 176.600 -0.140 0.000 1.062 239 E CA 0.006 56.253 56.400 -0.256 0.000 0.867 239 E CB 0.201 29.672 29.700 -0.382 0.000 0.888 239 E HN 0.247 nan 8.360 nan 0.000 0.510 240 I N 1.061 121.565 120.570 -0.110 0.000 3.812 240 I HA 0.045 4.215 4.170 0.000 0.000 0.320 240 I C -0.328 175.782 176.117 -0.011 0.000 1.276 240 I CA 0.205 61.493 61.300 -0.020 0.000 1.164 240 I CB -0.198 37.829 38.000 0.044 0.000 1.009 240 I HN -0.078 nan 8.210 nan 0.000 0.431 241 N N 0.000 118.674 118.700 -0.043 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667