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 1g65_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPDGRNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLGXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLNGLHKFV 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 0.000 174.931 174.900 0.052 0.000 0.946 5 G CA 0.000 45.121 45.100 0.035 0.000 0.502 6 T N -4.526 109.974 114.554 -0.090 0.000 2.604 6 T HA 0.714 5.064 4.350 0.000 0.000 0.267 6 T C 1.176 175.669 174.700 -0.345 0.000 0.923 6 T CA 0.469 62.494 62.100 -0.124 0.000 1.077 6 T CB 1.336 70.173 68.868 -0.052 0.000 1.392 6 T HN 2.607 nan 8.240 nan 0.000 0.531 7 G N -0.677 107.980 108.800 -0.239 0.000 2.175 7 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 7 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 7 G C 0.488 175.240 174.900 -0.246 0.000 0.982 7 G CA 0.330 45.290 45.100 -0.233 0.000 0.641 7 G HN 0.718 nan 8.290 nan 0.000 0.527 8 Y N 1.873 122.079 120.300 -0.157 0.000 2.716 8 Y HA 0.101 4.651 4.550 0.000 0.000 0.302 8 Y C 2.017 177.801 175.900 -0.194 0.000 1.160 8 Y CA 1.371 59.375 58.100 -0.159 0.000 1.362 8 Y CB 0.180 38.529 38.460 -0.185 0.000 0.988 8 Y HN 0.520 nan 8.280 nan 0.000 0.546 9 D N -1.781 118.560 120.400 -0.098 0.000 2.571 9 D HA 0.078 4.718 4.640 0.000 0.000 0.239 9 D C 0.758 177.071 176.300 0.023 0.000 1.267 9 D CA 0.154 54.113 54.000 -0.068 0.000 0.823 9 D CB -0.686 40.029 40.800 -0.142 0.000 1.056 9 D HN 0.344 nan 8.370 nan 0.000 0.494 10 L N -0.528 120.695 121.223 -0.000 0.000 2.616 10 L HA 0.270 4.610 4.340 0.000 0.000 0.229 10 L C 0.239 177.112 176.870 0.005 0.000 1.110 10 L CA 0.176 55.023 54.840 0.012 0.000 0.884 10 L CB 0.294 42.344 42.059 -0.015 0.000 1.115 10 L HN -0.129 nan 8.230 nan 0.000 0.481 11 S N -0.405 115.294 115.700 -0.002 0.000 2.557 11 S HA 0.182 4.652 4.470 0.000 0.000 0.291 11 S C 0.483 175.072 174.600 -0.019 0.000 1.116 11 S CA -0.619 57.574 58.200 -0.011 0.000 0.992 11 S CB 2.059 65.250 63.200 -0.016 0.000 1.028 11 S HN 0.053 nan 8.310 nan 0.000 0.484 12 N N 2.354 121.035 118.700 -0.032 0.000 2.289 12 N HA -0.123 4.617 4.740 0.000 0.000 0.184 12 N C 1.417 176.868 175.510 -0.099 0.000 1.016 12 N CA 1.823 54.841 53.050 -0.054 0.000 0.872 12 N CB 0.006 38.463 38.487 -0.050 0.000 0.973 12 N HN 0.576 nan 8.380 nan 0.000 0.433 13 S N -1.376 114.253 115.700 -0.118 0.000 2.556 13 S HA 0.212 4.682 4.470 0.000 0.000 0.216 13 S C 0.446 174.882 174.600 -0.274 0.000 0.970 13 S CA -0.582 57.487 58.200 -0.218 0.000 0.912 13 S CB -0.131 62.935 63.200 -0.223 0.000 0.790 13 S HN -0.027 nan 8.310 nan 0.000 0.504 14 V N 3.023 122.857 119.914 -0.133 0.000 2.637 14 V HA 0.256 4.376 4.120 0.000 0.000 0.296 14 V C -0.135 175.954 176.094 -0.008 0.000 1.046 14 V CA -0.230 62.044 62.300 -0.044 0.000 1.066 14 V CB -0.479 31.397 31.823 0.088 0.000 0.968 14 V HN 0.326 nan 8.190 nan 0.000 0.483 15 F N 3.216 123.198 119.950 0.054 0.000 2.404 15 F HA 0.428 4.955 4.527 -0.000 0.000 0.345 15 F C 0.972 176.753 175.800 -0.031 0.000 1.110 15 F CA -0.459 57.551 58.000 0.017 0.000 1.130 15 F CB 1.537 40.531 39.000 -0.011 0.000 1.129 15 F HN 0.653 nan 8.300 nan 0.000 0.500 16 S N 3.649 119.451 115.700 0.171 0.000 2.634 16 S HA 0.354 4.824 4.470 0.000 0.000 0.261 16 S C -1.994 172.434 174.600 -0.287 0.000 1.271 16 S CA -1.045 57.048 58.200 -0.179 0.000 0.985 16 S CB 1.072 64.380 63.200 0.181 0.000 0.968 16 S HN 0.389 nan 8.310 nan 0.000 0.568 17 P HA -0.014 nan 4.420 nan 0.000 0.225 17 P C 0.356 177.575 177.300 -0.134 0.000 1.148 17 P CA 0.913 63.851 63.100 -0.270 0.000 0.779 17 P CB -0.124 31.427 31.700 -0.247 0.000 0.780 18 D N -2.056 118.297 120.400 -0.078 0.000 2.339 18 D HA 0.108 4.748 4.640 0.000 0.000 0.217 18 D C 1.265 177.526 176.300 -0.065 0.000 1.050 18 D CA 0.502 54.475 54.000 -0.045 0.000 0.856 18 D CB -0.561 40.241 40.800 0.003 0.000 0.922 18 D HN 0.155 nan 8.370 nan 0.000 0.518 19 G N 1.149 109.897 108.800 -0.086 0.000 2.147 19 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 19 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 19 G C 0.120 175.036 174.900 0.027 0.000 1.005 19 G CA -0.218 44.790 45.100 -0.154 0.000 0.713 19 G HN 0.370 nan 8.290 nan 0.000 0.515 20 R N -0.627 119.936 120.500 0.105 0.000 2.674 20 R HA 0.581 4.921 4.340 0.000 0.000 0.266 20 R C -0.238 176.175 176.300 0.188 0.000 1.016 20 R CA -0.869 55.277 56.100 0.076 0.000 1.062 20 R CB 0.664 30.883 30.300 -0.136 0.000 1.142 20 R HN 0.095 nan 8.270 nan 0.000 0.517 21 N N 1.738 120.478 118.700 0.066 0.000 2.800 21 N HA 0.107 4.847 4.740 0.000 0.000 0.240 21 N C -0.018 175.471 175.510 -0.036 0.000 1.096 21 N CA -0.273 52.806 53.050 0.049 0.000 0.877 21 N CB 0.202 38.676 38.487 -0.022 0.000 1.138 21 N HN 0.500 nan 8.380 nan 0.000 0.509 22 F N 1.026 120.878 119.950 -0.163 0.000 2.087 22 F HA -0.266 4.261 4.527 0.000 0.000 0.299 22 F C 2.349 177.807 175.800 -0.571 0.000 1.100 22 F CA 1.345 59.112 58.000 -0.389 0.000 1.226 22 F CB 0.171 38.919 39.000 -0.420 0.000 0.983 22 F HN 0.460 nan 8.300 nan 0.000 0.479 23 Q N 0.085 119.773 119.800 -0.186 0.000 2.152 23 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 23 Q C 2.556 178.510 176.000 -0.076 0.000 0.985 23 Q CA 1.502 57.222 55.803 -0.138 0.000 0.863 23 Q CB -0.872 27.840 28.738 -0.044 0.000 0.904 23 Q HN 0.329 nan 8.270 nan 0.000 0.422 24 V N 1.081 120.952 119.914 -0.071 0.000 2.343 24 V HA -0.243 3.877 4.120 0.000 0.000 0.247 24 V C 2.088 178.171 176.094 -0.018 0.000 1.051 24 V CA 1.873 64.156 62.300 -0.027 0.000 1.036 24 V CB -0.456 31.350 31.823 -0.028 0.000 0.654 24 V HN 0.393 nan 8.190 nan 0.000 0.451 25 E N -0.869 119.277 120.200 -0.090 0.000 2.106 25 E HA -0.199 4.151 4.350 0.000 0.000 0.192 25 E C 2.198 178.880 176.600 0.136 0.000 0.984 25 E CA 1.358 57.729 56.400 -0.049 0.000 0.806 25 E CB -0.161 29.422 29.700 -0.195 0.000 0.750 25 E HN 0.638 nan 8.360 nan 0.000 0.458 26 Y N 0.360 120.691 120.300 0.052 0.000 2.293 26 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 26 Y C 2.304 178.231 175.900 0.046 0.000 1.137 26 Y CA 0.402 58.538 58.100 0.061 0.000 1.202 26 Y CB -1.040 37.469 38.460 0.082 0.000 0.990 26 Y HN 0.029 nan 8.280 nan 0.000 0.537 27 A N 0.015 122.947 122.820 0.186 0.000 1.883 27 A HA -0.158 4.162 4.320 0.000 0.000 0.217 27 A C 2.509 180.160 177.584 0.111 0.000 1.186 27 A CA 2.082 54.191 52.037 0.121 0.000 0.624 27 A CB -1.186 17.865 19.000 0.085 0.000 0.822 27 A HN 0.211 nan 8.150 nan 0.000 0.444 28 V N 0.658 120.635 119.914 0.106 0.000 2.324 28 V HA -0.315 3.805 4.120 0.000 0.000 0.250 28 V C 2.532 178.682 176.094 0.093 0.000 1.060 28 V CA 2.307 64.662 62.300 0.093 0.000 1.042 28 V CB -0.707 31.164 31.823 0.080 0.000 0.650 28 V HN 0.461 nan 8.190 nan 0.000 0.450 29 K N 0.311 120.775 120.400 0.107 0.000 2.103 29 K HA -0.135 4.185 4.320 0.000 0.000 0.207 29 K C 2.323 178.966 176.600 0.071 0.000 1.048 29 K CA 1.607 57.944 56.287 0.083 0.000 0.930 29 K CB -0.766 31.781 32.500 0.077 0.000 0.716 29 K HN 0.512 nan 8.250 nan 0.000 0.444 30 A N 1.183 124.050 122.820 0.078 0.000 1.940 30 A HA -0.132 4.188 4.320 0.000 0.000 0.219 30 A C 2.489 180.117 177.584 0.073 0.000 1.176 30 A CA 1.641 53.719 52.037 0.069 0.000 0.631 30 A CB -0.586 18.457 19.000 0.071 0.000 0.814 30 A HN 0.071 nan 8.150 nan 0.000 0.446 31 V N 0.167 120.130 119.914 0.082 0.000 2.229 31 V HA -0.279 3.841 4.120 0.000 0.000 0.243 31 V C 2.276 178.416 176.094 0.077 0.000 1.042 31 V CA 2.153 64.505 62.300 0.087 0.000 1.000 31 V CB -1.177 30.701 31.823 0.090 0.000 0.637 31 V HN 0.652 nan 8.190 nan 0.000 0.446 32 E N 0.593 120.835 120.200 0.070 0.000 2.233 32 E HA -0.293 4.057 4.350 0.000 0.000 0.199 32 E C 1.926 178.557 176.600 0.052 0.000 1.004 32 E CA 1.472 57.907 56.400 0.059 0.000 0.819 32 E CB -0.438 29.295 29.700 0.055 0.000 0.738 32 E HN 0.677 nan 8.360 nan 0.000 0.478 33 N N 0.693 119.425 118.700 0.052 0.000 2.461 33 N HA -0.038 4.702 4.740 0.000 0.000 0.188 33 N C 0.409 175.950 175.510 0.052 0.000 1.134 33 N CA 0.054 53.131 53.050 0.045 0.000 0.878 33 N CB 0.293 38.804 38.487 0.041 0.000 0.972 33 N HN 0.019 nan 8.380 nan 0.000 0.456 34 G N -0.528 108.310 108.800 0.062 0.000 2.521 34 G HA2 0.279 4.239 3.960 0.000 0.000 0.323 34 G HA3 0.279 4.239 3.960 0.000 0.000 0.323 34 G C -0.404 174.536 174.900 0.066 0.000 1.211 34 G CA -0.305 44.837 45.100 0.069 0.000 0.979 34 G HN 0.048 nan 8.290 nan 0.000 0.490 35 T N -0.141 114.453 114.554 0.067 0.000 2.855 35 T HA 0.305 4.655 4.350 0.000 0.000 0.322 35 T C 0.945 175.683 174.700 0.063 0.000 1.088 35 T CA 0.522 62.660 62.100 0.063 0.000 1.104 35 T CB 0.791 69.694 68.868 0.059 0.000 0.996 35 T HN 0.674 nan 8.240 nan 0.000 0.549 36 T N 0.877 115.468 114.554 0.062 0.000 2.922 36 T HA 0.572 4.922 4.350 0.000 0.000 0.285 36 T C -0.511 174.228 174.700 0.066 0.000 1.005 36 T CA -0.639 61.499 62.100 0.063 0.000 1.061 36 T CB 0.331 69.236 68.868 0.061 0.000 1.007 36 T HN 0.732 nan 8.240 nan 0.000 0.502 37 S N 3.583 119.323 115.700 0.068 0.000 2.537 37 S HA 0.722 5.192 4.470 0.000 0.000 0.270 37 S C -0.757 173.894 174.600 0.084 0.000 1.142 37 S CA -0.963 57.281 58.200 0.073 0.000 0.870 37 S CB 0.883 64.114 63.200 0.052 0.000 1.112 37 S HN 1.142 nan 8.310 nan 0.000 0.466 38 I N -1.791 118.840 120.570 0.101 0.000 3.343 38 I HA 1.029 5.199 4.170 0.000 0.000 0.315 38 I C -0.370 175.821 176.117 0.123 0.000 1.153 38 I CA -1.224 60.131 61.300 0.092 0.000 0.952 38 I CB 1.879 39.922 38.000 0.072 0.000 1.287 38 I HN 0.955 nan 8.210 nan 0.000 0.472 39 G N 2.360 111.202 108.800 0.069 0.000 2.740 39 G HA2 0.699 4.659 3.960 0.000 0.000 0.296 39 G HA3 0.699 4.659 3.960 0.000 0.000 0.296 39 G C -1.495 173.368 174.900 -0.062 0.000 1.439 39 G CA -0.569 44.529 45.100 -0.004 0.000 1.066 39 G HN 0.610 nan 8.290 nan 0.000 0.527 40 I N 1.650 122.141 120.570 -0.132 0.000 2.418 40 I HA 0.384 4.554 4.170 0.000 0.000 0.287 40 I C 0.212 176.251 176.117 -0.129 0.000 1.008 40 I CA -0.865 60.383 61.300 -0.087 0.000 1.104 40 I CB 2.285 40.248 38.000 -0.061 0.000 1.264 40 I HN 0.373 nan 8.210 nan 0.000 0.438 41 K N 5.962 126.309 120.400 -0.090 0.000 2.185 41 K HA 0.606 4.926 4.320 0.000 0.000 0.271 41 K C -0.479 176.079 176.600 -0.071 0.000 1.013 41 K CA -0.375 55.855 56.287 -0.095 0.000 0.943 41 K CB 1.234 33.689 32.500 -0.075 0.000 0.998 41 K HN 0.913 nan 8.250 nan 0.000 0.468 42 C N 0.714 119.974 119.300 -0.066 0.000 3.235 42 C HA 0.387 4.847 4.460 0.000 0.000 0.351 42 C C 1.451 176.414 174.990 -0.045 0.000 1.520 42 C CA -0.490 58.501 59.018 -0.044 0.000 1.474 42 C CB 0.170 27.896 27.740 -0.023 0.000 2.019 42 C HN 1.086 nan 8.230 nan 0.000 0.446 43 N N 0.518 119.198 118.700 -0.033 0.000 2.430 43 N HA -0.149 4.591 4.740 0.000 0.000 0.186 43 N C 0.467 175.953 175.510 -0.039 0.000 1.032 43 N CA 1.975 55.005 53.050 -0.034 0.000 0.893 43 N CB -0.228 38.245 38.487 -0.024 0.000 0.957 43 N HN 0.904 nan 8.380 nan 0.000 0.442 44 D N -2.582 117.794 120.400 -0.040 0.000 2.848 44 D HA 0.229 4.869 4.640 0.000 0.000 0.303 44 D C 0.134 176.405 176.300 -0.048 0.000 1.665 44 D CA -0.135 53.839 54.000 -0.044 0.000 0.807 44 D CB 0.126 40.900 40.800 -0.043 0.000 1.288 44 D HN 0.300 nan 8.370 nan 0.000 0.441 45 G N -0.556 108.216 108.800 -0.047 0.000 2.348 45 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 45 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 45 G C -1.667 173.193 174.900 -0.068 0.000 1.258 45 G CA -0.045 45.028 45.100 -0.045 0.000 0.868 45 G HN 0.775 nan 8.290 nan 0.000 0.488 46 V N -2.903 116.949 119.914 -0.104 0.000 3.012 46 V HA 0.902 5.022 4.120 0.000 0.000 0.307 46 V C -0.807 175.059 176.094 -0.380 0.000 1.166 46 V CA -0.985 61.149 62.300 -0.277 0.000 0.974 46 V CB 1.324 32.911 31.823 -0.393 0.000 1.040 46 V HN 1.026 nan 8.190 nan 0.000 0.428 47 V N 3.033 122.668 119.914 -0.465 0.000 2.769 47 V HA 0.736 4.856 4.120 0.000 0.000 0.312 47 V C -0.904 174.876 176.094 -0.524 0.000 1.061 47 V CA -0.358 61.737 62.300 -0.342 0.000 0.931 47 V CB 1.897 33.641 31.823 -0.132 0.000 1.010 47 V HN 0.836 nan 8.190 nan 0.000 0.433 48 F N 1.652 121.609 119.950 0.012 0.000 2.563 48 F HA 0.906 5.433 4.527 -0.000 0.000 0.316 48 F C 0.242 176.033 175.800 -0.016 0.000 1.076 48 F CA -0.622 57.383 58.000 0.010 0.000 0.921 48 F CB 2.277 41.294 39.000 0.029 0.000 1.209 48 F HN 0.649 nan 8.300 nan 0.000 0.462 49 A N 1.395 124.325 122.820 0.183 0.000 2.594 49 A HA 0.847 5.167 4.320 0.000 0.000 0.295 49 A C -2.049 175.597 177.584 0.103 0.000 1.071 49 A CA -0.829 51.273 52.037 0.108 0.000 0.685 49 A CB 1.987 21.034 19.000 0.078 0.000 1.285 49 A HN 0.788 nan 8.150 nan 0.000 0.405 50 V N 0.686 120.647 119.914 0.078 0.000 3.087 50 V HA 0.592 4.712 4.120 0.000 0.000 0.306 50 V C -0.564 175.573 176.094 0.071 0.000 1.187 50 V CA -0.488 61.851 62.300 0.064 0.000 0.999 50 V CB 1.889 33.726 31.823 0.024 0.000 1.049 50 V HN 1.124 nan 8.190 nan 0.000 0.431 51 E N 4.414 124.667 120.200 0.088 0.000 2.313 51 E HA 0.396 4.746 4.350 0.000 0.000 0.276 51 E C -0.992 175.651 176.600 0.071 0.000 1.031 51 E CA -0.512 55.965 56.400 0.128 0.000 0.857 51 E CB 1.065 30.829 29.700 0.108 0.000 1.040 51 E HN 0.591 nan 8.360 nan 0.000 0.408 52 K N 4.920 125.352 120.400 0.054 0.000 2.559 52 K HA 0.297 4.617 4.320 0.000 0.000 0.249 52 K C -0.662 175.954 176.600 0.027 0.000 0.958 52 K CA -0.530 55.770 56.287 0.021 0.000 0.901 52 K CB 1.220 33.714 32.500 -0.012 0.000 1.124 52 K HN 0.548 nan 8.250 nan 0.000 0.437 53 L N 4.843 126.090 121.223 0.039 0.000 2.477 53 L HA 0.143 4.483 4.340 0.000 0.000 0.272 53 L C 0.332 177.224 176.870 0.035 0.000 1.157 53 L CA 0.003 54.871 54.840 0.047 0.000 0.889 53 L CB 0.140 42.234 42.059 0.058 0.000 1.158 53 L HN 0.513 nan 8.230 nan 0.000 0.473 54 I N 3.924 124.516 120.570 0.037 0.000 2.227 54 I HA -0.017 4.153 4.170 0.000 0.000 0.297 54 I C 1.399 177.537 176.117 0.035 0.000 1.173 54 I CA -0.094 61.222 61.300 0.026 0.000 1.356 54 I CB 0.367 38.380 38.000 0.021 0.000 1.485 54 I HN 0.698 nan 8.210 nan 0.000 0.604 55 T N 1.882 116.455 114.554 0.031 0.000 2.778 55 T HA -0.142 4.208 4.350 0.000 0.000 0.269 55 T C 0.861 175.577 174.700 0.027 0.000 1.050 55 T CA 1.343 63.462 62.100 0.031 0.000 1.137 55 T CB -0.048 68.837 68.868 0.028 0.000 0.860 55 T HN 0.626 nan 8.240 nan 0.000 0.468 56 S N -1.626 114.087 115.700 0.023 0.000 2.615 56 S HA 0.315 4.785 4.470 0.000 0.000 0.268 56 S C -0.168 174.442 174.600 0.015 0.000 1.146 56 S CA -0.864 57.348 58.200 0.020 0.000 0.818 56 S CB 1.053 64.263 63.200 0.017 0.000 1.111 56 S HN -0.130 nan 8.310 nan 0.000 0.465 57 K N 1.323 121.732 120.400 0.014 0.000 2.288 57 K HA 0.137 4.457 4.320 0.000 0.000 0.201 57 K C 1.696 178.300 176.600 0.007 0.000 1.048 57 K CA 0.632 56.925 56.287 0.011 0.000 0.956 57 K CB -0.450 32.057 32.500 0.011 0.000 0.746 57 K HN 0.591 nan 8.250 nan 0.000 0.461 58 L N 0.718 121.946 121.223 0.008 0.000 2.265 58 L HA -0.116 4.224 4.340 0.000 0.000 0.215 58 L C 0.595 177.467 176.870 0.005 0.000 1.117 58 L CA 0.088 54.932 54.840 0.006 0.000 0.782 58 L CB -0.209 41.855 42.059 0.008 0.000 0.914 58 L HN 0.042 nan 8.230 nan 0.000 0.441 59 L N 0.096 121.322 121.223 0.005 0.000 2.462 59 L HA 0.022 4.362 4.340 0.000 0.000 0.272 59 L C 0.022 176.890 176.870 -0.003 0.000 1.166 59 L CA 0.478 55.319 54.840 0.002 0.000 0.880 59 L CB 0.910 42.971 42.059 0.003 0.000 1.142 59 L HN -0.244 nan 8.230 nan 0.000 0.473 60 V N 6.898 126.809 119.914 -0.005 0.000 2.529 60 V HA 0.108 4.228 4.120 0.000 0.000 0.292 60 V C -1.802 174.284 176.094 -0.014 0.000 1.028 60 V CA -1.329 60.966 62.300 -0.009 0.000 1.074 60 V CB 0.250 32.068 31.823 -0.009 0.000 0.958 60 V HN 0.691 nan 8.190 nan 0.000 0.481 61 P HA 0.081 nan 4.420 nan 0.000 0.265 61 P C 0.179 177.461 177.300 -0.029 0.000 1.193 61 P CA 0.135 63.220 63.100 -0.025 0.000 0.765 61 P CB 0.233 31.918 31.700 -0.024 0.000 0.823 62 Q N 0.578 120.357 119.800 -0.035 0.000 2.481 62 Q HA -0.241 4.099 4.340 0.000 0.000 0.258 62 Q C 0.607 176.582 176.000 -0.040 0.000 0.961 62 Q CA 1.129 56.909 55.803 -0.038 0.000 1.121 62 Q CB -1.476 27.240 28.738 -0.037 0.000 1.503 62 Q HN 0.576 nan 8.270 nan 0.000 0.544 63 K N 0.203 120.583 120.400 -0.033 0.000 2.329 63 K HA 0.154 4.474 4.320 0.000 0.000 0.198 63 K C 0.661 177.243 176.600 -0.029 0.000 1.085 63 K CA 0.116 56.382 56.287 -0.035 0.000 0.961 63 K CB 0.331 32.815 32.500 -0.026 0.000 0.971 63 K HN 0.241 nan 8.250 nan 0.000 0.502 64 N N 2.885 121.575 118.700 -0.017 0.000 3.050 64 N HA 0.039 4.779 4.740 0.000 0.000 0.289 64 N C -0.413 175.096 175.510 -0.002 0.000 1.209 64 N CA 0.087 53.134 53.050 -0.005 0.000 1.154 64 N CB 0.498 38.988 38.487 0.005 0.000 1.444 64 N HN -0.160 nan 8.380 nan 0.000 0.529 65 V N 1.780 121.686 119.914 -0.013 0.000 2.694 65 V HA -0.076 4.044 4.120 0.000 0.000 0.306 65 V C 1.454 177.565 176.094 0.029 0.000 1.054 65 V CA 0.638 62.939 62.300 0.001 0.000 1.161 65 V CB 1.002 32.793 31.823 -0.053 0.000 0.916 65 V HN 0.466 nan 8.190 nan 0.000 0.490 66 K N 3.170 123.594 120.400 0.041 0.000 2.367 66 K HA 0.370 4.690 4.320 0.000 0.000 0.198 66 K C 0.427 176.984 176.600 -0.071 0.000 1.132 66 K CA -0.002 56.269 56.287 -0.026 0.000 0.941 66 K CB 0.460 32.918 32.500 -0.070 0.000 1.052 66 K HN 0.497 nan 8.250 nan 0.000 0.507 67 I N 2.501 123.102 120.570 0.052 0.000 2.634 67 I HA -0.019 4.151 4.170 0.000 0.000 0.284 67 I C -0.027 176.167 176.117 0.130 0.000 1.124 67 I CA 0.367 61.678 61.300 0.020 0.000 1.417 67 I CB 0.692 38.727 38.000 0.058 0.000 1.396 67 I HN 0.128 nan 8.210 nan 0.000 0.571 68 Q N 4.046 123.829 119.800 -0.028 0.000 2.397 68 Q HA 0.524 4.864 4.340 0.000 0.000 0.275 68 Q C -1.228 174.624 176.000 -0.246 0.000 1.090 68 Q CA -0.746 55.053 55.803 -0.006 0.000 0.809 68 Q CB 3.426 32.185 28.738 0.035 0.000 1.362 68 Q HN 0.493 nan 8.270 nan 0.000 0.431 69 V N 2.272 122.043 119.914 -0.239 0.000 2.532 69 V HA 0.535 4.655 4.120 0.000 0.000 0.295 69 V C -0.960 174.989 176.094 -0.243 0.000 1.041 69 V CA -0.379 61.655 62.300 -0.444 0.000 0.926 69 V CB 1.650 33.273 31.823 -0.335 0.000 0.992 69 V HN 0.561 nan 8.190 nan 0.000 0.457 70 V N 7.047 126.780 119.914 -0.301 0.000 2.459 70 V HA 0.473 4.593 4.120 0.000 0.000 0.295 70 V C 0.482 176.440 176.094 -0.227 0.000 1.029 70 V CA 0.281 62.411 62.300 -0.283 0.000 0.874 70 V CB 1.066 32.588 31.823 -0.501 0.000 0.985 70 V HN 1.204 nan 8.190 nan 0.000 0.438 71 D N 3.398 123.725 120.400 -0.121 0.000 3.955 71 D HA -0.254 4.386 4.640 0.000 0.000 0.142 71 D C 1.041 177.355 176.300 0.024 0.000 0.877 71 D CA 2.150 56.136 54.000 -0.022 0.000 1.100 71 D CB -0.081 40.752 40.800 0.054 0.000 0.533 71 D HN 0.655 nan 8.370 nan 0.000 0.546 72 R N -1.159 119.409 120.500 0.114 0.000 2.582 72 R HA 0.099 4.439 4.340 0.000 0.000 0.285 72 R C 0.978 177.399 176.300 0.201 0.000 0.940 72 R CA 0.583 56.749 56.100 0.111 0.000 1.072 72 R CB 0.344 30.675 30.300 0.052 0.000 1.527 72 R HN 0.464 nan 8.270 nan 0.000 0.538 73 H N -1.062 117.996 119.070 -0.019 0.000 2.923 73 H HA 0.387 4.943 4.556 0.000 0.000 0.268 73 H C -0.016 175.331 175.328 0.031 0.000 1.148 73 H CA -0.411 55.652 56.048 0.024 0.000 1.146 73 H CB 0.254 30.021 29.762 0.009 0.000 1.607 73 H HN -0.019 nan 8.280 nan 0.000 0.566 74 I N 1.212 121.646 120.570 -0.227 0.000 2.465 74 I HA 0.509 4.679 4.170 0.000 0.000 0.291 74 I C 0.107 176.052 176.117 -0.287 0.000 1.014 74 I CA -1.112 60.003 61.300 -0.309 0.000 1.093 74 I CB 2.389 39.994 38.000 -0.659 0.000 1.267 74 I HN 0.246 nan 8.210 nan 0.000 0.431 75 G N 4.614 113.335 108.800 -0.130 0.000 2.379 75 G HA2 0.585 4.545 3.960 0.000 0.000 0.327 75 G HA3 0.585 4.545 3.960 0.000 0.000 0.327 75 G C -1.243 173.249 174.900 -0.680 0.000 1.145 75 G CA -0.226 44.554 45.100 -0.533 0.000 0.905 75 G HN 0.635 nan 8.290 nan 0.000 0.466 76 C N 1.133 120.118 119.300 -0.526 0.000 2.441 76 C HA 0.781 5.241 4.460 0.000 0.000 0.318 76 C C -0.202 174.627 174.990 -0.269 0.000 1.222 76 C CA -0.631 58.241 59.018 -0.243 0.000 1.474 76 C CB 0.949 28.669 27.740 -0.032 0.000 2.125 76 C HN 0.614 nan 8.230 nan 0.000 0.479 77 V N 4.499 124.308 119.914 -0.176 0.000 2.888 77 V HA 0.838 4.958 4.120 0.000 0.000 0.309 77 V C -1.724 174.325 176.094 -0.075 0.000 1.114 77 V CA -0.348 61.804 62.300 -0.246 0.000 0.940 77 V CB 2.144 33.882 31.823 -0.142 0.000 1.021 77 V HN 0.914 nan 8.190 nan 0.000 0.426 78 Y N 1.893 122.214 120.300 0.035 0.000 2.597 78 Y HA 0.874 5.424 4.550 -0.000 0.000 0.340 78 Y C -0.501 175.430 175.900 0.052 0.000 1.097 78 Y CA -1.174 56.952 58.100 0.044 0.000 1.037 78 Y CB 1.671 40.145 38.460 0.023 0.000 1.305 78 Y HN 0.389 nan 8.280 nan 0.000 0.463 79 S N 0.519 116.365 115.700 0.244 0.000 2.513 79 S HA 0.887 5.357 4.470 0.000 0.000 0.299 79 S C 0.157 174.871 174.600 0.190 0.000 1.087 79 S CA -0.109 58.194 58.200 0.172 0.000 1.012 79 S CB 1.367 64.635 63.200 0.113 0.000 1.044 79 S HN 1.594 nan 8.310 nan 0.000 0.485 80 G N 1.432 110.332 108.800 0.166 0.000 2.253 80 G HA2 -0.053 3.907 3.960 0.000 0.000 0.190 80 G HA3 -0.053 3.907 3.960 0.000 0.000 0.190 80 G C -1.487 173.493 174.900 0.133 0.000 1.274 80 G CA -1.073 44.108 45.100 0.135 0.000 1.275 80 G HN 0.647 nan 8.290 nan 0.000 0.518 81 L N 2.635 123.924 121.223 0.111 0.000 2.433 81 L HA 0.204 4.544 4.340 0.000 0.000 0.284 81 L C 2.024 178.961 176.870 0.112 0.000 1.120 81 L CA -0.879 54.015 54.840 0.091 0.000 0.879 81 L CB 0.421 42.515 42.059 0.059 0.000 1.232 81 L HN 0.426 nan 8.230 nan 0.000 0.454 82 I N 4.514 125.179 120.570 0.158 0.000 2.087 82 I HA -0.210 3.960 4.170 0.000 0.000 0.240 82 I C -0.043 176.157 176.117 0.139 0.000 1.054 82 I CA 1.748 63.195 61.300 0.246 0.000 1.311 82 I CB -2.043 36.085 38.000 0.213 0.000 1.024 82 I HN 0.461 nan 8.210 nan 0.000 0.402 83 P HA -0.148 nan 4.420 nan 0.000 0.216 83 P C 1.187 178.512 177.300 0.040 0.000 1.153 83 P CA 1.600 64.740 63.100 0.066 0.000 0.858 83 P CB -0.005 31.728 31.700 0.054 0.000 0.789 84 D N -1.264 119.151 120.400 0.024 0.000 2.149 84 D HA -0.112 4.528 4.640 0.000 0.000 0.198 84 D C 2.189 178.466 176.300 -0.038 0.000 0.990 84 D CA 1.637 55.692 54.000 0.091 0.000 0.839 84 D CB -1.060 39.821 40.800 0.136 0.000 0.948 84 D HN 0.128 nan 8.370 nan 0.000 0.460 85 G N 0.218 108.753 108.800 -0.442 0.000 2.404 85 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 85 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 85 G C 1.673 176.101 174.900 -0.786 0.000 1.174 85 G CA 0.315 44.617 45.100 -1.330 0.000 0.780 85 G HN 0.185 nan 8.290 nan 0.000 0.537 86 R N -0.607 119.707 120.500 -0.309 0.000 2.083 86 R HA -0.144 4.196 4.340 0.000 0.000 0.237 86 R C 2.297 178.602 176.300 0.009 0.000 1.137 86 R CA 1.659 57.750 56.100 -0.015 0.000 0.951 86 R CB -0.612 29.738 30.300 0.084 0.000 0.851 86 R HN 0.579 nan 8.270 nan 0.000 0.434 87 H N 0.501 119.554 119.070 -0.027 0.000 2.319 87 H HA -0.156 4.400 4.556 0.000 0.000 0.299 87 H C 1.953 177.302 175.328 0.035 0.000 1.092 87 H CA 1.864 57.956 56.048 0.073 0.000 1.302 87 H CB -0.130 29.758 29.762 0.211 0.000 1.373 87 H HN 0.056 nan 8.280 nan 0.000 0.497 88 L N -0.223 121.008 121.223 0.014 0.000 2.083 88 L HA -0.129 4.211 4.340 0.000 0.000 0.209 88 L C 2.288 179.029 176.870 -0.215 0.000 1.083 88 L CA 1.178 55.883 54.840 -0.226 0.000 0.752 88 L CB -0.462 41.280 42.059 -0.529 0.000 0.899 88 L HN 0.254 nan 8.230 nan 0.000 0.433 89 V N -0.271 119.549 119.914 -0.156 0.000 2.307 89 V HA -0.284 3.836 4.120 0.000 0.000 0.245 89 V C 2.169 178.209 176.094 -0.091 0.000 1.045 89 V CA 2.082 64.331 62.300 -0.085 0.000 1.024 89 V CB -0.860 30.965 31.823 0.004 0.000 0.651 89 V HN 0.547 nan 8.190 nan 0.000 0.449 90 N N 0.201 118.840 118.700 -0.102 0.000 2.036 90 N HA -0.292 4.448 4.740 0.000 0.000 0.195 90 N C 2.042 177.452 175.510 -0.167 0.000 1.037 90 N CA 1.665 54.644 53.050 -0.117 0.000 0.855 90 N CB -0.226 38.183 38.487 -0.131 0.000 1.033 90 N HN 0.283 nan 8.380 nan 0.000 0.423 91 R N 1.044 121.390 120.500 -0.257 0.000 2.096 91 R HA -0.053 4.287 4.340 0.000 0.000 0.235 91 R C 2.193 178.349 176.300 -0.241 0.000 1.127 91 R CA 1.594 57.481 56.100 -0.355 0.000 0.968 91 R CB -0.890 29.001 30.300 -0.682 0.000 0.861 91 R HN 0.241 nan 8.270 nan 0.000 0.440 92 G N 0.242 108.944 108.800 -0.164 0.000 2.446 92 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 92 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 92 G C 1.374 176.310 174.900 0.060 0.000 1.168 92 G CA 0.983 46.111 45.100 0.046 0.000 0.771 92 G HN 0.365 nan 8.290 nan 0.000 0.551 93 R N 0.426 120.902 120.500 -0.040 0.000 2.081 93 R HA -0.021 4.319 4.340 0.000 0.000 0.235 93 R C 2.565 178.837 176.300 -0.047 0.000 1.131 93 R CA 1.452 57.516 56.100 -0.059 0.000 0.960 93 R CB -0.313 29.948 30.300 -0.063 0.000 0.856 93 R HN 0.481 nan 8.270 nan 0.000 0.436 94 E N 0.439 120.599 120.200 -0.067 0.000 2.106 94 E HA -0.209 4.141 4.350 0.000 0.000 0.192 94 E C 1.847 178.427 176.600 -0.033 0.000 0.984 94 E CA 0.962 57.325 56.400 -0.060 0.000 0.806 94 E CB 0.029 29.671 29.700 -0.097 0.000 0.750 94 E HN 0.291 nan 8.360 nan 0.000 0.458 95 E N 0.800 120.979 120.200 -0.036 0.000 2.106 95 E HA -0.122 4.228 4.350 0.000 0.000 0.192 95 E C 1.862 178.519 176.600 0.094 0.000 0.984 95 E CA 1.045 57.452 56.400 0.012 0.000 0.806 95 E CB -0.039 29.643 29.700 -0.031 0.000 0.750 95 E HN 0.258 nan 8.360 nan 0.000 0.458 96 A N 0.850 123.714 122.820 0.075 0.000 1.855 96 A HA -0.082 4.238 4.320 0.000 0.000 0.215 96 A C 2.430 180.091 177.584 0.129 0.000 1.191 96 A CA 1.887 53.972 52.037 0.081 0.000 0.613 96 A CB -1.142 17.838 19.000 -0.033 0.000 0.829 96 A HN 0.363 nan 8.150 nan 0.000 0.442 97 A N -0.383 122.474 122.820 0.061 0.000 1.873 97 A HA -0.215 4.105 4.320 0.000 0.000 0.218 97 A C 2.539 180.157 177.584 0.056 0.000 1.193 97 A CA 2.717 54.781 52.037 0.045 0.000 0.629 97 A CB -1.267 17.738 19.000 0.007 0.000 0.826 97 A HN 0.796 nan 8.150 nan 0.000 0.447 98 S N -1.580 114.154 115.700 0.056 0.000 2.365 98 S HA -0.231 4.239 4.470 0.000 0.000 0.225 98 S C 1.818 176.457 174.600 0.065 0.000 1.039 98 S CA 1.931 60.153 58.200 0.037 0.000 1.033 98 S CB -0.575 62.651 63.200 0.044 0.000 0.887 98 S HN 0.593 nan 8.310 nan 0.000 0.447 99 F N 1.785 121.756 119.950 0.036 0.000 2.146 99 F HA 0.071 4.598 4.527 0.000 0.000 0.298 99 F C 2.376 178.245 175.800 0.114 0.000 1.096 99 F CA 1.939 60.023 58.000 0.141 0.000 1.275 99 F CB -0.340 38.771 39.000 0.186 0.000 1.008 99 F HN 0.177 nan 8.300 nan 0.000 0.480 100 K N 0.497 121.045 120.400 0.246 0.000 2.057 100 K HA -0.219 4.101 4.320 0.000 0.000 0.206 100 K C 2.315 178.896 176.600 -0.031 0.000 1.050 100 K CA 1.376 57.736 56.287 0.121 0.000 0.935 100 K CB -0.197 32.369 32.500 0.110 0.000 0.715 100 K HN 0.206 nan 8.250 nan 0.000 0.439 101 K N 0.493 120.857 120.400 -0.059 0.000 2.063 101 K HA -0.179 4.141 4.320 0.000 0.000 0.208 101 K C 2.011 178.492 176.600 -0.199 0.000 1.048 101 K CA 1.362 57.586 56.287 -0.104 0.000 0.928 101 K CB -0.066 32.381 32.500 -0.089 0.000 0.713 101 K HN 0.105 nan 8.250 nan 0.000 0.442 102 L N -0.182 120.826 121.223 -0.359 0.000 2.307 102 L HA 0.017 4.357 4.340 0.000 0.000 0.211 102 L C 0.854 177.295 176.870 -0.716 0.000 1.099 102 L CA 1.344 55.823 54.840 -0.601 0.000 0.816 102 L CB 0.103 41.637 42.059 -0.875 0.000 0.952 102 L HN 0.191 nan 8.230 nan 0.000 0.455 103 Y N -1.771 118.348 120.300 -0.303 0.000 2.500 103 Y HA 0.240 4.790 4.550 -0.000 0.000 0.246 103 Y C 1.691 177.485 175.900 -0.176 0.000 1.146 103 Y CA -0.099 57.812 58.100 -0.314 0.000 1.230 103 Y CB 0.180 38.261 38.460 -0.631 0.000 1.214 103 Y HN 0.081 nan 8.280 nan 0.000 0.526 104 K N -0.072 120.313 120.400 -0.025 0.000 4.378 104 K HA -0.257 4.063 4.320 0.000 0.000 0.416 104 K C 0.490 177.119 176.600 0.047 0.000 0.469 104 K CA 1.960 58.250 56.287 0.006 0.000 1.807 104 K CB -1.684 30.817 32.500 0.001 0.000 0.965 104 K HN 0.280 nan 8.250 nan 0.000 0.530 105 T N 2.628 117.237 114.554 0.092 0.000 2.907 105 T HA 0.399 4.749 4.350 0.000 0.000 0.298 105 T C -2.583 172.235 174.700 0.196 0.000 1.017 105 T CA -1.696 60.474 62.100 0.116 0.000 1.118 105 T CB 0.788 69.735 68.868 0.132 0.000 0.948 105 T HN 0.234 nan 8.240 nan 0.000 0.531 106 P HA 0.157 nan 4.420 nan 0.000 0.270 106 P C 0.137 177.518 177.300 0.135 0.000 1.223 106 P CA -0.413 62.694 63.100 0.012 0.000 0.785 106 P CB 0.416 31.896 31.700 -0.367 0.000 0.923 107 I N 3.267 123.907 120.570 0.116 0.000 2.662 107 I HA 0.029 4.199 4.170 0.000 0.000 0.285 107 I C -2.059 174.028 176.117 -0.051 0.000 1.161 107 I CA -1.882 59.276 61.300 -0.237 0.000 1.415 107 I CB 0.259 38.044 38.000 -0.357 0.000 1.385 107 I HN 0.201 nan 8.210 nan 0.000 0.552 108 P HA 0.014 nan 4.420 nan 0.000 0.268 108 P C 0.801 178.024 177.300 -0.128 0.000 1.204 108 P CA -0.286 62.764 63.100 -0.084 0.000 0.768 108 P CB 0.501 32.134 31.700 -0.112 0.000 0.842 109 I N 4.935 125.428 120.570 -0.129 0.000 2.118 109 I HA -0.186 3.984 4.170 0.000 0.000 0.241 109 I C -0.731 175.272 176.117 -0.190 0.000 1.070 109 I CA 2.171 63.415 61.300 -0.094 0.000 1.327 109 I CB -2.972 35.000 38.000 -0.046 0.000 1.034 109 I HN 0.370 nan 8.210 nan 0.000 0.405 110 P HA -0.138 nan 4.420 nan 0.000 0.216 110 P C 1.762 178.942 177.300 -0.200 0.000 1.153 110 P CA 2.236 65.228 63.100 -0.179 0.000 0.858 110 P CB -0.002 31.674 31.700 -0.040 0.000 0.789 111 A N -1.197 121.514 122.820 -0.181 0.000 1.873 111 A HA -0.199 4.121 4.320 0.000 0.000 0.215 111 A C 2.101 179.554 177.584 -0.219 0.000 1.186 111 A CA 1.310 53.227 52.037 -0.201 0.000 0.616 111 A CB -1.813 16.994 19.000 -0.322 0.000 0.823 111 A HN 0.133 nan 8.150 nan 0.000 0.442 112 F N 1.344 121.083 119.950 -0.351 0.000 2.095 112 F HA -0.125 4.402 4.527 0.000 0.000 0.298 112 F C 2.485 178.064 175.800 -0.368 0.000 1.104 112 F CA 1.068 58.869 58.000 -0.330 0.000 1.232 112 F CB -0.846 37.988 39.000 -0.275 0.000 0.987 112 F HN 0.266 nan 8.300 nan 0.000 0.475 113 A N 0.106 122.573 122.820 -0.588 0.000 1.849 113 A HA -0.307 4.013 4.320 0.000 0.000 0.217 113 A C 2.053 179.081 177.584 -0.928 0.000 1.202 113 A CA 2.223 53.776 52.037 -0.807 0.000 0.629 113 A CB -1.547 16.800 19.000 -1.088 0.000 0.834 113 A HN 0.475 nan 8.150 nan 0.000 0.447 114 D N -1.080 118.916 120.400 -0.672 0.000 2.158 114 D HA -0.178 4.462 4.640 0.000 0.000 0.197 114 D C 2.131 178.248 176.300 -0.304 0.000 0.995 114 D CA 1.207 54.981 54.000 -0.376 0.000 0.846 114 D CB -0.065 40.698 40.800 -0.061 0.000 0.941 114 D HN 0.232 nan 8.370 nan 0.000 0.456 115 R N -0.126 120.164 120.500 -0.350 0.000 2.091 115 R HA -0.085 4.255 4.340 0.000 0.000 0.238 115 R C 2.495 178.593 176.300 -0.337 0.000 1.136 115 R CA 0.582 56.516 56.100 -0.276 0.000 0.959 115 R CB -0.929 29.220 30.300 -0.250 0.000 0.856 115 R HN 0.374 nan 8.270 nan 0.000 0.437 116 L N -0.541 120.321 121.223 -0.602 0.000 2.056 116 L HA -0.085 4.255 4.340 0.000 0.000 0.207 116 L C 2.520 179.210 176.870 -0.300 0.000 1.078 116 L CA 1.584 56.091 54.840 -0.555 0.000 0.749 116 L CB -1.135 40.379 42.059 -0.909 0.000 0.901 116 L HN 0.313 nan 8.230 nan 0.000 0.433 117 G N -0.597 108.011 108.800 -0.319 0.000 2.491 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 117 G C 1.435 176.356 174.900 0.034 0.000 1.180 117 G CA 0.331 45.395 45.100 -0.059 0.000 0.774 117 G HN 0.339 nan 8.290 nan 0.000 0.562 118 Q N -0.852 118.969 119.800 0.035 0.000 2.291 118 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 118 Q C 2.141 178.237 176.000 0.160 0.000 0.976 118 Q CA 0.852 56.707 55.803 0.088 0.000 0.875 118 Q CB -0.241 28.542 28.738 0.075 0.000 0.927 118 Q HN 0.676 nan 8.270 nan 0.000 0.450 119 Y N 0.869 121.164 120.300 -0.008 0.000 2.206 119 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 119 Y C 2.187 178.197 175.900 0.183 0.000 1.123 119 Y CA 0.601 58.744 58.100 0.072 0.000 1.142 119 Y CB -0.197 38.240 38.460 -0.039 0.000 1.006 119 Y HN -0.194 nan 8.280 nan 0.000 0.518 120 V N 0.701 120.635 119.914 0.034 0.000 2.307 120 V HA -0.285 3.835 4.120 0.000 0.000 0.245 120 V C 2.478 178.647 176.094 0.125 0.000 1.045 120 V CA 2.200 64.526 62.300 0.045 0.000 1.024 120 V CB -0.753 31.037 31.823 -0.054 0.000 0.651 120 V HN 0.383 nan 8.190 nan 0.000 0.449 121 Q N 0.344 120.193 119.800 0.082 0.000 2.152 121 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 121 Q C 2.231 178.259 176.000 0.047 0.000 0.985 121 Q CA 2.280 58.116 55.803 0.056 0.000 0.863 121 Q CB -0.345 28.419 28.738 0.043 0.000 0.904 121 Q HN 0.623 nan 8.270 nan 0.000 0.422 122 A N -0.141 122.737 122.820 0.096 0.000 1.972 122 A HA -0.177 4.143 4.320 0.000 0.000 0.219 122 A C 1.303 178.918 177.584 0.051 0.000 1.169 122 A CA 1.525 53.615 52.037 0.088 0.000 0.635 122 A CB -0.806 18.303 19.000 0.182 0.000 0.810 122 A HN 0.476 nan 8.150 nan 0.000 0.446 123 H N -0.171 118.875 119.070 -0.039 0.000 2.572 123 H HA 0.124 4.680 4.556 -0.000 0.000 0.278 123 H C 1.214 176.494 175.328 -0.079 0.000 1.050 123 H CA 1.267 57.272 56.048 -0.071 0.000 1.168 123 H CB -0.102 29.574 29.762 -0.143 0.000 1.316 123 H HN 0.592 nan 8.280 nan 0.000 0.610 124 T N -3.603 110.931 114.554 -0.033 0.000 3.275 124 T HA 0.196 4.546 4.350 0.000 0.000 0.298 124 T C 1.003 175.570 174.700 -0.221 0.000 0.988 124 T CA -0.214 61.829 62.100 -0.095 0.000 0.936 124 T CB -0.298 68.532 68.868 -0.062 0.000 1.159 124 T HN 0.225 nan 8.240 nan 0.000 0.519 125 L N -0.319 120.696 121.223 -0.346 0.000 2.638 125 L HA 0.495 4.835 4.340 0.000 0.000 0.232 125 L C -0.481 175.914 176.870 -0.793 0.000 1.099 125 L CA -0.155 54.303 54.840 -0.635 0.000 0.883 125 L CB 0.307 41.828 42.059 -0.898 0.000 1.136 125 L HN 0.280 nan 8.230 nan 0.000 0.492 126 Y N -1.091 119.130 120.300 -0.130 0.000 2.576 126 Y HA 0.211 4.761 4.550 -0.000 0.000 0.346 126 Y C 0.889 176.718 175.900 -0.118 0.000 1.018 126 Y CA -1.431 56.597 58.100 -0.120 0.000 1.050 126 Y CB 0.713 39.096 38.460 -0.128 0.000 1.280 126 Y HN -0.060 nan 8.280 nan 0.000 0.474 127 N N -0.845 117.892 118.700 0.062 0.000 2.322 127 N HA -0.040 4.700 4.740 0.000 0.000 0.194 127 N C 0.004 175.511 175.510 -0.005 0.000 1.126 127 N CA 0.536 53.589 53.050 0.004 0.000 0.845 127 N CB 0.179 38.661 38.487 -0.008 0.000 0.976 127 N HN 0.502 nan 8.380 nan 0.000 0.475 128 S N -0.171 115.530 115.700 0.001 0.000 2.582 128 S HA 0.245 4.715 4.470 0.000 0.000 0.234 128 S C 0.390 174.943 174.600 -0.078 0.000 0.961 128 S CA -0.452 57.722 58.200 -0.044 0.000 0.953 128 S CB -0.186 62.974 63.200 -0.066 0.000 0.800 128 S HN 0.266 nan 8.310 nan 0.000 0.471 129 V N -0.987 118.880 119.914 -0.079 0.000 3.012 129 V HA 0.733 4.853 4.120 0.000 0.000 0.307 129 V C -0.884 175.149 176.094 -0.101 0.000 1.166 129 V CA -1.542 60.679 62.300 -0.132 0.000 0.974 129 V CB 1.827 33.489 31.823 -0.268 0.000 1.040 129 V HN 0.498 nan 8.190 nan 0.000 0.428 130 R N 2.068 122.502 120.500 -0.110 0.000 2.604 130 R HA 0.811 5.151 4.340 0.000 0.000 0.287 130 R C -2.854 173.377 176.300 -0.116 0.000 0.970 130 R CA -1.748 54.299 56.100 -0.088 0.000 0.946 130 R CB 1.459 31.713 30.300 -0.078 0.000 1.127 130 R HN 0.501 nan 8.270 nan 0.000 0.473 131 P HA -0.048 nan 4.420 nan 0.000 0.272 131 P C -0.906 176.309 177.300 -0.141 0.000 1.248 131 P CA -0.002 63.071 63.100 -0.045 0.000 0.799 131 P CB 0.289 32.000 31.700 0.019 0.000 0.997 132 F N -0.488 119.416 119.950 -0.077 0.000 2.399 132 F HA 0.360 4.887 4.527 0.000 0.000 0.342 132 F C 1.680 177.449 175.800 -0.052 0.000 1.106 132 F CA 0.447 58.381 58.000 -0.111 0.000 1.196 132 F CB 0.339 39.242 39.000 -0.162 0.000 1.163 132 F HN 0.238 nan 8.300 nan 0.000 0.547 133 G N 2.487 111.366 108.800 0.132 0.000 4.178 133 G HA2 0.478 4.438 3.960 0.000 0.000 0.287 133 G HA3 0.478 4.438 3.960 0.000 0.000 0.287 133 G C -1.045 173.919 174.900 0.107 0.000 1.293 133 G CA -0.157 45.002 45.100 0.099 0.000 1.393 133 G HN 0.581 nan 8.290 nan 0.000 0.623 134 V N -3.800 116.183 119.914 0.115 0.000 3.178 134 V HA 0.841 4.961 4.120 0.000 0.000 0.302 134 V C -0.650 175.494 176.094 0.083 0.000 1.262 134 V CA -1.059 61.298 62.300 0.096 0.000 1.030 134 V CB 1.712 33.549 31.823 0.023 0.000 1.074 134 V HN 0.008 nan 8.190 nan 0.000 0.438 135 S N 0.812 116.581 115.700 0.115 0.000 2.500 135 S HA 0.827 5.297 4.470 0.000 0.000 0.301 135 S C -0.339 174.355 174.600 0.157 0.000 1.092 135 S CA -0.425 57.839 58.200 0.107 0.000 1.030 135 S CB 1.879 65.139 63.200 0.101 0.000 1.031 135 S HN 1.009 nan 8.310 nan 0.000 0.483 136 T N 3.350 118.001 114.554 0.161 0.000 2.807 136 T HA 0.554 4.904 4.350 0.000 0.000 0.279 136 T C -0.409 174.481 174.700 0.316 0.000 0.993 136 T CA -0.360 61.892 62.100 0.254 0.000 0.970 136 T CB 0.613 69.591 68.868 0.183 0.000 0.950 136 T HN 0.428 nan 8.240 nan 0.000 0.441 137 I N 4.924 125.658 120.570 0.274 0.000 2.354 137 I HA 0.675 4.845 4.170 0.000 0.000 0.292 137 I C -0.637 175.685 176.117 0.341 0.000 0.989 137 I CA -0.823 60.609 61.300 0.221 0.000 1.188 137 I CB 0.896 39.002 38.000 0.176 0.000 1.342 137 I HN 0.699 nan 8.210 nan 0.000 0.457 138 F N 3.677 123.780 119.950 0.254 0.000 2.773 138 F HA 0.941 5.468 4.527 -0.000 0.000 0.314 138 F C -0.320 175.769 175.800 0.482 0.000 1.160 138 F CA -0.590 57.524 58.000 0.189 0.000 0.920 138 F CB 1.318 40.375 39.000 0.096 0.000 1.323 138 F HN 0.632 nan 8.300 nan 0.000 0.457 139 G N -0.731 108.427 108.800 0.596 0.000 2.333 139 G HA2 0.660 4.620 3.960 0.000 0.000 0.288 139 G HA3 0.660 4.620 3.960 0.000 0.000 0.288 139 G C -0.991 174.185 174.900 0.460 0.000 1.286 139 G CA 0.134 45.523 45.100 0.482 0.000 0.865 139 G HN 2.192 nan 8.290 nan 0.000 0.506 140 G N -2.396 106.586 108.800 0.304 0.000 2.348 140 G HA2 0.619 4.579 3.960 0.000 0.000 0.296 140 G HA3 0.619 4.579 3.960 0.000 0.000 0.296 140 G C -1.852 173.160 174.900 0.187 0.000 1.258 140 G CA 0.402 45.618 45.100 0.194 0.000 0.868 140 G HN 1.543 nan 8.290 nan 0.000 0.488 141 V N 1.960 121.975 119.914 0.168 0.000 2.495 141 V HA 0.669 4.789 4.120 0.000 0.000 0.298 141 V C -0.502 175.744 176.094 0.255 0.000 1.031 141 V CA -0.220 62.195 62.300 0.193 0.000 0.871 141 V CB 1.344 33.236 31.823 0.115 0.000 0.988 141 V HN 1.080 nan 8.190 nan 0.000 0.432 142 D N 2.926 123.475 120.400 0.250 0.000 2.846 142 D HA 0.237 4.877 4.640 0.000 0.000 0.273 142 D C 1.023 177.412 176.300 0.149 0.000 1.145 142 D CA -0.755 53.374 54.000 0.215 0.000 1.091 142 D CB 0.602 41.515 40.800 0.187 0.000 1.364 142 D HN 0.158 nan 8.370 nan 0.000 0.613 143 K N -0.600 119.870 120.400 0.116 0.000 2.173 143 K HA -0.185 4.135 4.320 0.000 0.000 0.207 143 K C -0.310 176.348 176.600 0.096 0.000 1.046 143 K CA 1.514 57.854 56.287 0.088 0.000 0.929 143 K CB -0.581 31.965 32.500 0.076 0.000 0.720 143 K HN 0.603 nan 8.250 nan 0.000 0.453 144 N N -0.920 117.865 118.700 0.142 0.000 2.711 144 N HA 0.290 5.030 4.740 0.000 0.000 0.263 144 N C -0.249 175.360 175.510 0.166 0.000 1.667 144 N CA 0.131 53.262 53.050 0.137 0.000 0.785 144 N CB 0.814 39.375 38.487 0.123 0.000 1.231 144 N HN 0.259 nan 8.380 nan 0.000 0.503 145 G N -0.349 108.520 108.800 0.114 0.000 2.631 145 G HA2 0.379 4.339 3.960 0.000 0.000 0.504 145 G HA3 0.379 4.339 3.960 0.000 0.000 0.504 145 G C -0.833 174.084 174.900 0.029 0.000 1.306 145 G CA -0.508 44.607 45.100 0.025 0.000 0.897 145 G HN 0.860 nan 8.290 nan 0.000 0.520 146 A N -0.268 122.474 122.820 -0.130 0.000 2.286 146 A HA 0.871 5.191 4.320 0.000 0.000 0.286 146 A C -0.175 177.194 177.584 -0.358 0.000 1.097 146 A CA 0.187 52.174 52.037 -0.084 0.000 0.821 146 A CB 0.869 19.823 19.000 -0.077 0.000 1.076 146 A HN 1.557 nan 8.150 nan 0.000 0.490 147 H N -0.648 118.475 119.070 0.089 0.000 3.042 147 H HA 0.496 5.052 4.556 -0.000 0.000 0.345 147 H C -1.279 174.126 175.328 0.128 0.000 1.052 147 H CA -0.390 55.737 56.048 0.132 0.000 1.311 147 H CB 1.390 31.338 29.762 0.311 0.000 1.810 147 H HN 0.584 nan 8.280 nan 0.000 0.505 148 L N 3.418 124.685 121.223 0.073 0.000 2.334 148 L HA 0.607 4.947 4.340 0.000 0.000 0.276 148 L C -1.627 175.167 176.870 -0.126 0.000 1.014 148 L CA -0.421 54.433 54.840 0.023 0.000 0.815 148 L CB 0.619 42.657 42.059 -0.034 0.000 1.268 148 L HN 0.643 nan 8.230 nan 0.000 0.428 149 Y N 3.987 124.122 120.300 -0.275 0.000 2.588 149 Y HA 0.690 5.240 4.550 -0.000 0.000 0.343 149 Y C -0.526 175.107 175.900 -0.444 0.000 1.065 149 Y CA -0.688 57.171 58.100 -0.402 0.000 1.038 149 Y CB 2.306 40.214 38.460 -0.921 0.000 1.297 149 Y HN 0.597 nan 8.280 nan 0.000 0.467 150 M N 3.260 122.816 119.600 -0.075 0.000 2.324 150 M HA 0.567 5.047 4.480 0.000 0.000 0.288 150 M C -2.442 173.969 176.300 0.184 0.000 1.097 150 M CA -0.886 54.370 55.300 -0.072 0.000 0.928 150 M CB 1.700 34.014 32.600 -0.477 0.000 1.648 150 M HN 0.609 nan 8.290 nan 0.000 0.460 151 L N 4.618 125.976 121.223 0.226 0.000 2.362 151 L HA 0.651 4.991 4.340 0.000 0.000 0.275 151 L C -1.028 175.913 176.870 0.117 0.000 0.998 151 L CA 0.024 54.988 54.840 0.207 0.000 0.820 151 L CB 1.627 43.791 42.059 0.175 0.000 1.270 151 L HN 0.634 nan 8.230 nan 0.000 0.415 152 E N 4.749 125.010 120.200 0.102 0.000 2.232 152 E HA 0.407 4.757 4.350 0.000 0.000 0.265 152 E C -2.188 174.450 176.600 0.064 0.000 1.001 152 E CA -2.159 54.290 56.400 0.082 0.000 0.870 152 E CB 0.653 30.405 29.700 0.088 0.000 1.175 152 E HN 0.404 nan 8.360 nan 0.000 0.407 153 P HA -0.144 nan 4.420 nan 0.000 0.223 153 P C 1.169 178.515 177.300 0.076 0.000 1.144 153 P CA 1.455 64.610 63.100 0.091 0.000 0.783 153 P CB 0.211 31.968 31.700 0.094 0.000 0.771 154 S N -2.424 113.308 115.700 0.053 0.000 2.489 154 S HA 0.166 4.636 4.470 0.000 0.000 0.228 154 S C 1.749 176.368 174.600 0.031 0.000 0.995 154 S CA 0.789 59.010 58.200 0.035 0.000 0.934 154 S CB -0.949 62.266 63.200 0.025 0.000 0.771 154 S HN 0.266 nan 8.310 nan 0.000 0.522 155 G N 0.538 109.362 108.800 0.039 0.000 2.195 155 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 155 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 155 G C 0.135 175.060 174.900 0.041 0.000 0.990 155 G CA 0.119 45.246 45.100 0.046 0.000 0.639 155 G HN 0.820 nan 8.290 nan 0.000 0.514 156 S N 0.428 116.112 115.700 -0.028 0.000 2.564 156 S HA 0.662 5.132 4.470 0.000 0.000 0.278 156 S C -0.173 174.366 174.600 -0.101 0.000 1.333 156 S CA 0.544 58.627 58.200 -0.194 0.000 1.048 156 S CB 0.310 63.419 63.200 -0.151 0.000 0.900 156 S HN 1.618 nan 8.310 nan 0.000 0.505 157 Y N 1.044 121.113 120.300 -0.386 0.000 2.558 157 Y HA 0.759 5.309 4.550 -0.000 0.000 0.333 157 Y C -1.693 174.044 175.900 -0.273 0.000 1.125 157 Y CA -1.681 56.342 58.100 -0.129 0.000 1.039 157 Y CB 0.272 38.770 38.460 0.063 0.000 1.331 157 Y HN 0.682 nan 8.280 nan 0.000 0.456 158 W N 0.662 122.255 121.300 0.488 0.000 3.025 158 W HA 0.706 5.366 4.660 -0.000 0.000 0.343 158 W C -0.172 176.495 176.519 0.247 0.000 1.246 158 W CA -1.396 56.108 57.345 0.265 0.000 1.178 158 W CB 1.933 31.409 29.460 0.027 0.000 1.463 158 W HN 0.935 nan 8.180 nan 0.000 0.578 159 G N 0.429 109.308 108.800 0.133 0.000 2.420 159 G HA2 0.549 4.509 3.960 0.000 0.000 0.284 159 G HA3 0.549 4.509 3.960 0.000 0.000 0.284 159 G C -2.028 172.824 174.900 -0.080 0.000 1.177 159 G CA -0.075 44.846 45.100 -0.299 0.000 0.841 159 G HN 0.303 nan 8.290 nan 0.000 0.527 160 Y N -0.307 119.858 120.300 -0.226 0.000 2.499 160 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 160 Y C 1.279 177.114 175.900 -0.109 0.000 0.987 160 Y CA -1.186 56.847 58.100 -0.110 0.000 1.044 160 Y CB 2.696 41.123 38.460 -0.055 0.000 1.245 160 Y HN 0.529 nan 8.280 nan 0.000 0.461 161 K N 1.221 121.640 120.400 0.032 0.000 2.228 161 K HA 0.284 4.604 4.320 0.000 0.000 0.202 161 K C 0.478 177.094 176.600 0.027 0.000 1.051 161 K CA 0.800 57.084 56.287 -0.004 0.000 0.960 161 K CB 0.368 32.850 32.500 -0.030 0.000 0.743 161 K HN 0.804 nan 8.250 nan 0.000 0.458 162 G N -0.257 108.602 108.800 0.097 0.000 2.632 162 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 162 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 162 G C -1.980 173.020 174.900 0.166 0.000 1.465 162 G CA -0.385 44.764 45.100 0.081 0.000 0.824 162 G HN 0.114 nan 8.290 nan 0.000 0.509 163 A N -0.783 122.085 122.820 0.080 0.000 2.604 163 A HA 1.091 5.411 4.320 0.000 0.000 0.295 163 A C -0.508 177.086 177.584 0.017 0.000 1.067 163 A CA 0.155 52.205 52.037 0.021 0.000 0.683 163 A CB 1.467 20.315 19.000 -0.254 0.000 1.281 163 A HN 2.572 nan 8.150 nan 0.000 0.407 164 A N 0.015 122.847 122.820 0.021 0.000 2.606 164 A HA 0.994 5.314 4.320 0.000 0.000 0.293 164 A C -0.503 177.106 177.584 0.042 0.000 1.082 164 A CA 0.041 52.104 52.037 0.043 0.000 0.685 164 A CB 1.561 20.597 19.000 0.059 0.000 1.284 164 A HN 2.120 nan 8.150 nan 0.000 0.408 165 T N -1.096 113.490 114.554 0.054 0.000 2.786 165 T HA 0.742 5.092 4.350 0.000 0.000 0.316 165 T C -0.107 174.632 174.700 0.065 0.000 1.503 165 T CA 1.091 63.227 62.100 0.060 0.000 1.019 165 T CB 1.130 70.035 68.868 0.062 0.000 1.415 165 T HN 2.907 nan 8.240 nan 0.000 0.496 166 G N 2.033 110.873 108.800 0.066 0.000 2.466 166 G HA2 -0.073 3.887 3.960 0.000 0.000 0.316 166 G HA3 -0.073 3.887 3.960 0.000 0.000 0.316 166 G C 0.356 175.288 174.900 0.053 0.000 1.270 166 G CA 0.375 45.513 45.100 0.064 0.000 0.982 166 G HN 0.886 nan 8.290 nan 0.000 0.506 167 K N -0.289 120.140 120.400 0.048 0.000 2.063 167 K HA -0.052 4.268 4.320 0.000 0.000 0.208 167 K C 2.524 179.141 176.600 0.029 0.000 1.048 167 K CA 2.038 58.346 56.287 0.036 0.000 0.928 167 K CB -0.554 31.963 32.500 0.029 0.000 0.713 167 K HN 0.760 nan 8.250 nan 0.000 0.442 168 G N 0.636 109.455 108.800 0.032 0.000 2.920 168 G HA2 -0.165 3.795 3.960 0.000 0.000 0.208 168 G HA3 -0.165 3.795 3.960 0.000 0.000 0.208 168 G C 1.039 175.961 174.900 0.035 0.000 1.159 168 G CA 0.078 45.193 45.100 0.026 0.000 0.784 168 G HN 0.290 nan 8.290 nan 0.000 0.535 169 R N 0.612 121.137 120.500 0.043 0.000 2.191 169 R HA -0.351 3.989 4.340 0.000 0.000 0.248 169 R C 2.363 178.691 176.300 0.047 0.000 1.127 169 R CA 2.724 58.854 56.100 0.049 0.000 0.943 169 R CB -0.408 29.924 30.300 0.053 0.000 0.891 169 R HN 0.399 nan 8.270 nan 0.000 0.439 170 Q N 0.873 120.697 119.800 0.039 0.000 2.050 170 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 170 Q C 2.271 178.290 176.000 0.032 0.000 0.980 170 Q CA 2.313 58.137 55.803 0.035 0.000 0.840 170 Q CB -0.621 28.133 28.738 0.027 0.000 0.898 170 Q HN 0.610 nan 8.270 nan 0.000 0.424 171 S N 0.977 116.692 115.700 0.026 0.000 2.368 171 S HA -0.069 4.401 4.470 0.000 0.000 0.225 171 S C 2.156 176.778 174.600 0.037 0.000 1.030 171 S CA 0.866 59.081 58.200 0.025 0.000 0.999 171 S CB -0.816 62.394 63.200 0.017 0.000 0.844 171 S HN 0.494 nan 8.310 nan 0.000 0.459 172 A N 2.937 125.783 122.820 0.044 0.000 1.851 172 A HA -0.131 4.189 4.320 0.000 0.000 0.216 172 A C 2.237 179.854 177.584 0.053 0.000 1.195 172 A CA 1.760 53.830 52.037 0.054 0.000 0.622 172 A CB -0.764 18.271 19.000 0.059 0.000 0.831 172 A HN 0.549 nan 8.150 nan 0.000 0.444 173 K N -0.238 120.195 120.400 0.055 0.000 2.160 173 K HA -0.147 4.173 4.320 0.000 0.000 0.206 173 K C 2.261 178.888 176.600 0.045 0.000 1.047 173 K CA 1.109 57.431 56.287 0.058 0.000 0.930 173 K CB -0.406 32.133 32.500 0.064 0.000 0.720 173 K HN 0.484 nan 8.250 nan 0.000 0.450 174 A N 2.014 124.856 122.820 0.038 0.000 1.851 174 A HA -0.222 4.098 4.320 0.000 0.000 0.216 174 A C 2.031 179.634 177.584 0.031 0.000 1.195 174 A CA 1.608 53.663 52.037 0.030 0.000 0.622 174 A CB -0.362 18.653 19.000 0.025 0.000 0.831 174 A HN 0.175 nan 8.150 nan 0.000 0.444 175 E N -0.092 120.131 120.200 0.038 0.000 2.058 175 E HA -0.167 4.183 4.350 0.000 0.000 0.194 175 E C 2.069 178.693 176.600 0.041 0.000 0.997 175 E CA 0.798 57.223 56.400 0.042 0.000 0.801 175 E CB -0.613 29.120 29.700 0.054 0.000 0.746 175 E HN 0.412 nan 8.360 nan 0.000 0.450 176 L N 1.525 122.774 121.223 0.044 0.000 2.013 176 L HA -0.207 4.133 4.340 0.000 0.000 0.212 176 L C 2.207 179.096 176.870 0.031 0.000 1.073 176 L CA 1.734 56.599 54.840 0.041 0.000 0.753 176 L CB -1.214 40.877 42.059 0.053 0.000 0.890 176 L HN 0.242 nan 8.230 nan 0.000 0.432 177 E N -0.633 119.584 120.200 0.029 0.000 2.153 177 E HA -0.227 4.123 4.350 0.000 0.000 0.194 177 E C 2.131 178.738 176.600 0.013 0.000 0.988 177 E CA 0.920 57.331 56.400 0.017 0.000 0.811 177 E CB 0.020 29.729 29.700 0.014 0.000 0.746 177 E HN 0.501 nan 8.360 nan 0.000 0.466 178 K N 0.659 121.069 120.400 0.018 0.000 2.009 178 K HA -0.097 4.223 4.320 0.000 0.000 0.210 178 K C 1.284 177.894 176.600 0.016 0.000 1.049 178 K CA 0.654 56.950 56.287 0.016 0.000 0.929 178 K CB -0.319 32.194 32.500 0.023 0.000 0.714 178 K HN 0.042 nan 8.250 nan 0.000 0.440 179 L N 0.563 121.799 121.223 0.021 0.000 2.453 179 L HA -0.049 4.291 4.340 0.000 0.000 0.274 179 L C 1.327 178.201 176.870 0.007 0.000 1.270 179 L CA -0.107 54.744 54.840 0.018 0.000 0.822 179 L CB -0.330 41.742 42.059 0.021 0.000 1.091 179 L HN 0.256 nan 8.230 nan 0.000 0.546 185 S N 2.145 117.841 115.700 -0.007 0.000 2.548 185 S HA 0.579 5.049 4.470 0.000 0.000 0.277 185 S C 1.328 175.949 174.600 0.035 0.000 1.315 185 S CA -0.026 58.181 58.200 0.011 0.000 1.050 185 S CB 1.471 64.677 63.200 0.010 0.000 0.918 185 S HN 1.193 nan 8.310 nan 0.000 0.497 186 A N 2.998 125.873 122.820 0.092 0.000 1.997 186 A HA -0.186 4.134 4.320 0.000 0.000 0.221 186 A C 2.307 180.005 177.584 0.191 0.000 1.172 186 A CA 1.793 53.955 52.037 0.207 0.000 0.645 186 A CB -0.717 18.502 19.000 0.364 0.000 0.813 186 A HN 0.804 nan 8.150 nan 0.000 0.454 187 R N -0.324 120.271 120.500 0.160 0.000 2.073 187 R HA -0.076 4.264 4.340 0.000 0.000 0.234 187 R C 2.204 178.427 176.300 -0.128 0.000 1.134 187 R CA 1.608 57.716 56.100 0.014 0.000 0.952 187 R CB -0.359 29.961 30.300 0.032 0.000 0.850 187 R HN 0.556 nan 8.270 nan 0.000 0.433 188 E N -0.165 119.972 120.200 -0.105 0.000 2.051 188 E HA -0.122 4.228 4.350 0.000 0.000 0.192 188 E C 1.907 178.401 176.600 -0.177 0.000 0.991 188 E CA 1.410 57.706 56.400 -0.174 0.000 0.799 188 E CB -0.350 29.287 29.700 -0.104 0.000 0.748 188 E HN 0.340 nan 8.360 nan 0.000 0.449 189 A N 1.003 123.762 122.820 -0.100 0.000 1.892 189 A HA -0.202 4.118 4.320 0.000 0.000 0.218 189 A C 2.633 180.141 177.584 -0.128 0.000 1.188 189 A CA 1.887 53.873 52.037 -0.085 0.000 0.631 189 A CB -0.903 18.069 19.000 -0.047 0.000 0.822 189 A HN 0.156 nan 8.150 nan 0.000 0.447 190 V N 0.115 119.916 119.914 -0.188 0.000 2.252 190 V HA -0.354 3.766 4.120 0.000 0.000 0.249 190 V C 2.515 178.477 176.094 -0.220 0.000 1.056 190 V CA 2.596 64.737 62.300 -0.265 0.000 1.022 190 V CB -0.756 30.792 31.823 -0.459 0.000 0.641 190 V HN 0.597 nan 8.190 nan 0.000 0.445 191 K N -0.599 119.623 120.400 -0.297 0.000 1.991 191 K HA -0.273 4.047 4.320 0.000 0.000 0.212 191 K C 2.319 178.823 176.600 -0.160 0.000 1.049 191 K CA 1.877 57.935 56.287 -0.382 0.000 0.932 191 K CB -0.332 31.598 32.500 -0.950 0.000 0.717 191 K HN 0.277 nan 8.250 nan 0.000 0.441 192 Q N 0.444 120.161 119.800 -0.137 0.000 2.152 192 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 192 Q C 1.873 177.909 176.000 0.059 0.000 0.985 192 Q CA 1.883 57.706 55.803 0.033 0.000 0.863 192 Q CB -0.314 28.429 28.738 0.008 0.000 0.904 192 Q HN 0.397 nan 8.270 nan 0.000 0.422 193 A N 0.026 122.852 122.820 0.010 0.000 1.858 193 A HA -0.116 4.204 4.320 0.000 0.000 0.216 193 A C 2.265 179.913 177.584 0.107 0.000 1.190 193 A CA 1.912 53.972 52.037 0.038 0.000 0.617 193 A CB -1.262 17.733 19.000 -0.009 0.000 0.827 193 A HN 0.445 nan 8.150 nan 0.000 0.443 194 A N -0.218 122.664 122.820 0.103 0.000 1.917 194 A HA -0.247 4.073 4.320 0.000 0.000 0.219 194 A C 2.121 179.907 177.584 0.336 0.000 1.182 194 A CA 2.338 54.506 52.037 0.218 0.000 0.633 194 A CB -0.529 18.555 19.000 0.139 0.000 0.819 194 A HN 0.624 nan 8.150 nan 0.000 0.448 195 K N -0.204 120.339 120.400 0.238 0.000 1.965 195 K HA -0.112 4.208 4.320 0.000 0.000 0.214 195 K C 1.848 178.593 176.600 0.242 0.000 1.046 195 K CA 1.795 58.222 56.287 0.233 0.000 0.944 195 K CB -0.438 32.196 32.500 0.223 0.000 0.726 195 K HN 0.445 nan 8.250 nan 0.000 0.441 196 I N 1.600 122.275 120.570 0.176 0.000 2.229 196 I HA -0.337 3.833 4.170 0.000 0.000 0.250 196 I C 2.279 178.493 176.117 0.161 0.000 1.096 196 I CA 0.945 62.330 61.300 0.141 0.000 1.358 196 I CB -0.449 37.613 38.000 0.104 0.000 1.047 196 I HN 0.317 nan 8.210 nan 0.000 0.422 197 I N -0.055 120.643 120.570 0.212 0.000 2.163 197 I HA -0.271 3.899 4.170 0.000 0.000 0.240 197 I C 2.577 178.824 176.117 0.216 0.000 1.081 197 I CA 1.798 63.226 61.300 0.213 0.000 1.353 197 I CB -1.268 36.885 38.000 0.254 0.000 1.054 197 I HN 0.166 nan 8.210 nan 0.000 0.407 198 Y N 0.862 121.294 120.300 0.220 0.000 2.114 198 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 198 Y C 1.552 177.472 175.900 0.033 0.000 1.165 198 Y CA 0.919 59.131 58.100 0.186 0.000 1.148 198 Y CB -0.669 37.937 38.460 0.243 0.000 0.972 198 Y HN 0.028 nan 8.280 nan 0.000 0.504 202 H N 0.860 119.793 119.070 -0.229 0.000 2.495 202 H HA 0.121 4.677 4.556 0.000 0.000 0.287 202 H C 1.551 176.717 175.328 -0.270 0.000 1.033 202 H CA 2.007 57.815 56.048 -0.399 0.000 1.307 202 H CB 0.156 29.323 29.762 -0.992 0.000 1.401 202 H HN 0.495 nan 8.280 nan 0.000 0.555 203 E N 0.371 120.396 120.200 -0.290 0.000 2.153 203 E HA -0.122 4.228 4.350 0.000 0.000 0.194 203 E C 0.985 177.457 176.600 -0.213 0.000 0.988 203 E CA 1.316 57.556 56.400 -0.267 0.000 0.811 203 E CB -0.144 29.479 29.700 -0.129 0.000 0.746 203 E HN 0.551 nan 8.360 nan 0.000 0.466 204 D N -0.361 119.953 120.400 -0.144 0.000 2.390 204 D HA 0.034 4.674 4.640 0.000 0.000 0.235 204 D C 0.048 176.287 176.300 -0.102 0.000 1.040 204 D CA 0.489 54.435 54.000 -0.091 0.000 0.923 204 D CB -0.033 40.741 40.800 -0.044 0.000 0.886 204 D HN 0.141 nan 8.370 nan 0.000 0.532 205 N N -0.915 117.671 118.700 -0.190 0.000 3.364 205 N HA 0.246 4.986 4.740 0.000 0.000 0.294 205 N C -1.405 173.893 175.510 -0.353 0.000 1.562 205 N CA -0.933 52.016 53.050 -0.170 0.000 0.862 205 N CB 0.972 39.426 38.487 -0.054 0.000 1.691 205 N HN -0.290 nan 8.380 nan 0.000 0.572 206 K N 0.006 120.455 120.400 0.081 0.000 7.205 206 K HA -0.245 4.075 4.320 0.000 0.000 0.574 206 K C -1.567 175.169 176.600 0.227 0.000 2.585 206 K CA 0.845 57.209 56.287 0.127 0.000 2.030 206 K CB -0.390 32.175 32.500 0.109 0.000 2.103 206 K HN 0.571 nan 8.250 nan 0.000 0.243 207 D N 0.495 120.999 120.400 0.172 0.000 2.357 207 D HA 0.493 5.133 4.640 0.000 0.000 0.242 207 D C -0.462 175.933 176.300 0.158 0.000 1.153 207 D CA -0.070 54.055 54.000 0.207 0.000 0.918 207 D CB 0.478 41.361 40.800 0.138 0.000 1.181 207 D HN 0.322 nan 8.370 nan 0.000 0.435 208 F N -0.874 118.913 119.950 -0.272 0.000 2.593 208 F HA 0.564 5.091 4.527 0.000 0.000 0.320 208 F C -0.665 174.987 175.800 -0.247 0.000 1.060 208 F CA -1.164 56.617 58.000 -0.364 0.000 0.940 208 F CB 1.369 39.919 39.000 -0.750 0.000 1.268 208 F HN 0.155 nan 8.300 nan 0.000 0.475 209 E N 2.940 122.945 120.200 -0.325 0.000 2.158 209 E HA 0.383 4.733 4.350 0.000 0.000 0.271 209 E C -1.788 174.569 176.600 -0.405 0.000 0.911 209 E CA -1.100 55.073 56.400 -0.380 0.000 0.767 209 E CB 2.000 31.599 29.700 -0.168 0.000 1.120 209 E HN 0.758 nan 8.360 nan 0.000 0.405 210 L N 3.887 124.814 121.223 -0.493 0.000 2.371 210 L HA 0.385 4.725 4.340 0.000 0.000 0.272 210 L C -0.754 176.052 176.870 -0.107 0.000 1.124 210 L CA 0.264 54.929 54.840 -0.292 0.000 0.816 210 L CB 1.221 43.133 42.059 -0.245 0.000 1.129 210 L HN 0.690 nan 8.230 nan 0.000 0.448 211 E N 4.872 125.057 120.200 -0.025 0.000 2.274 211 E HA 0.559 4.909 4.350 0.000 0.000 0.269 211 E C -1.623 175.005 176.600 0.047 0.000 0.891 211 E CA -0.472 55.946 56.400 0.031 0.000 0.784 211 E CB 1.109 30.847 29.700 0.063 0.000 1.225 211 E HN 0.659 nan 8.360 nan 0.000 0.412 212 I N 2.075 122.665 120.570 0.032 0.000 3.002 212 I HA 0.615 4.785 4.170 0.000 0.000 0.310 212 I C -0.489 175.602 176.117 -0.044 0.000 1.087 212 I CA -1.010 60.283 61.300 -0.012 0.000 1.017 212 I CB 2.216 40.157 38.000 -0.099 0.000 1.226 212 I HN 0.575 nan 8.210 nan 0.000 0.443 213 S N 1.755 117.406 115.700 -0.081 0.000 2.552 213 S HA 0.728 5.198 4.470 0.000 0.000 0.272 213 S C -1.923 172.691 174.600 0.023 0.000 1.150 213 S CA -0.824 57.266 58.200 -0.184 0.000 0.849 213 S CB 2.051 64.969 63.200 -0.471 0.000 1.113 213 S HN 0.840 nan 8.310 nan 0.000 0.458 214 W N -0.052 121.088 121.300 -0.267 0.000 3.047 214 W HA 0.842 5.502 4.660 0.000 0.000 0.341 214 W C -1.660 174.757 176.519 -0.170 0.000 1.225 214 W CA -2.299 54.941 57.345 -0.175 0.000 1.150 214 W CB 0.650 30.026 29.460 -0.140 0.000 1.470 214 W HN 1.201 nan 8.180 nan 0.000 0.578 215 C N 2.825 122.160 119.300 0.059 0.000 2.620 215 C HA 0.722 5.182 4.460 0.000 0.000 0.356 215 C C -1.054 173.853 174.990 -0.138 0.000 1.082 215 C CA -0.000 58.980 59.018 -0.063 0.000 1.293 215 C CB 0.241 28.061 27.740 0.133 0.000 1.836 215 C HN 0.771 nan 8.230 nan 0.000 0.453 216 S N 4.376 119.889 115.700 -0.312 0.000 2.547 216 S HA 0.569 5.039 4.470 0.000 0.000 0.281 216 S C -0.686 173.781 174.600 -0.222 0.000 1.118 216 S CA -0.528 57.510 58.200 -0.270 0.000 0.947 216 S CB 1.318 64.269 63.200 -0.415 0.000 1.053 216 S HN 1.038 nan 8.310 nan 0.000 0.482 217 L N 5.242 126.389 121.223 -0.127 0.000 2.597 217 L HA 0.258 4.598 4.340 0.000 0.000 0.261 217 L C 0.681 177.487 176.870 -0.106 0.000 1.389 217 L CA 0.883 55.669 54.840 -0.089 0.000 1.203 217 L CB -1.428 40.602 42.059 -0.048 0.000 1.401 217 L HN 0.763 nan 8.230 nan 0.000 0.443 218 N N 2.276 120.867 118.700 -0.181 0.000 2.521 218 N HA 0.148 4.888 4.740 0.000 0.000 0.188 218 N C 1.199 176.666 175.510 -0.071 0.000 1.146 218 N CA 0.683 53.672 53.050 -0.102 0.000 0.893 218 N CB 0.125 38.572 38.487 -0.067 0.000 0.975 218 N HN 0.790 nan 8.380 nan 0.000 0.451 219 G N -0.262 108.486 108.800 -0.085 0.000 2.144 219 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 219 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 219 G C -0.211 174.711 174.900 0.036 0.000 0.988 219 G CA -0.391 44.699 45.100 -0.017 0.000 0.659 219 G HN 0.138 nan 8.290 nan 0.000 0.522 220 L N 0.854 122.078 121.223 0.001 0.000 2.331 220 L HA 0.526 4.866 4.340 0.000 0.000 0.275 220 L C 0.667 177.578 176.870 0.068 0.000 1.022 220 L CA -1.315 53.561 54.840 0.061 0.000 0.812 220 L CB 1.550 43.631 42.059 0.038 0.000 1.257 220 L HN 0.248 nan 8.230 nan 0.000 0.435 221 H N 4.036 123.136 119.070 0.050 0.000 2.690 221 H HA 0.350 4.906 4.556 -0.000 0.000 0.314 221 H C -1.259 174.116 175.328 0.078 0.000 1.069 221 H CA 0.142 56.221 56.048 0.052 0.000 1.436 221 H CB 0.800 30.583 29.762 0.035 0.000 1.462 221 H HN 0.549 nan 8.280 nan 0.000 0.511 222 K N 4.496 124.757 120.400 -0.233 0.000 2.527 222 K HA 0.214 4.534 4.320 0.000 0.000 0.260 222 K C -1.057 175.520 176.600 -0.038 0.000 0.937 222 K CA -0.759 55.556 56.287 0.046 0.000 0.826 222 K CB 1.849 34.433 32.500 0.140 0.000 1.359 222 K HN 0.205 nan 8.250 nan 0.000 0.434 223 F N 0.671 120.655 119.950 0.058 0.000 2.380 223 F HA 0.215 4.742 4.527 -0.000 0.000 0.325 223 F C 0.625 176.459 175.800 0.056 0.000 1.136 223 F CA -0.692 57.337 58.000 0.049 0.000 1.171 223 F CB 0.732 39.767 39.000 0.058 0.000 1.230 223 F HN 0.023 nan 8.300 nan 0.000 0.554 224 V N 2.759 122.736 119.914 0.104 0.000 2.385 224 V HA 0.334 4.454 4.120 0.000 0.000 0.269 224 V C -0.088 176.024 176.094 0.031 0.000 1.043 224 V CA -0.699 61.574 62.300 -0.045 0.000 0.906 224 V CB 0.600 32.260 31.823 -0.272 0.000 0.995 224 V HN 0.649 nan 8.190 nan 0.000 0.467 225 K N 2.553 122.978 120.400 0.042 0.000 2.395 225 K HA 0.763 5.083 4.320 0.000 0.000 0.245 225 K C 0.875 177.482 176.600 0.012 0.000 1.017 225 K CA -0.193 56.114 56.287 0.034 0.000 0.852 225 K CB 2.047 34.580 32.500 0.054 0.000 1.311 225 K HN 0.775 nan 8.250 nan 0.000 0.452 226 G N 1.587 110.391 108.800 0.006 0.000 2.652 226 G HA2 -0.428 3.532 3.960 0.000 0.000 0.318 226 G HA3 -0.428 3.532 3.960 0.000 0.000 0.318 226 G C 0.684 175.579 174.900 -0.008 0.000 1.295 226 G CA 1.099 46.200 45.100 0.001 0.000 0.999 226 G HN 0.798 nan 8.290 nan 0.000 0.548 227 D N -0.545 119.853 120.400 -0.002 0.000 2.160 227 D HA -0.120 4.520 4.640 0.000 0.000 0.189 227 D C 2.504 178.788 176.300 -0.026 0.000 1.003 227 D CA 1.894 55.890 54.000 -0.008 0.000 0.846 227 D CB -0.306 40.496 40.800 0.003 0.000 0.949 227 D HN 0.357 nan 8.370 nan 0.000 0.446 228 L N -0.053 121.150 121.223 -0.034 0.000 2.187 228 L HA -0.079 4.261 4.340 0.000 0.000 0.213 228 L C 1.909 178.708 176.870 -0.118 0.000 1.100 228 L CA 1.186 55.975 54.840 -0.084 0.000 0.765 228 L CB -0.514 41.486 42.059 -0.099 0.000 0.904 228 L HN 0.122 nan 8.230 nan 0.000 0.437 229 L N -1.282 119.892 121.223 -0.081 0.000 2.068 229 L HA -0.124 4.216 4.340 0.000 0.000 0.204 229 L C 2.490 179.328 176.870 -0.054 0.000 1.076 229 L CA 1.499 56.294 54.840 -0.076 0.000 0.753 229 L CB -0.723 41.309 42.059 -0.046 0.000 0.910 229 L HN 0.266 nan 8.230 nan 0.000 0.439 230 Q N 0.119 119.898 119.800 -0.036 0.000 2.096 230 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 230 Q C 2.200 178.187 176.000 -0.021 0.000 0.982 230 Q CA 2.128 57.918 55.803 -0.022 0.000 0.850 230 Q CB -0.269 28.461 28.738 -0.014 0.000 0.901 230 Q HN 0.610 nan 8.270 nan 0.000 0.422 231 E N -1.157 119.024 120.200 -0.032 0.000 2.086 231 E HA -0.276 4.074 4.350 0.000 0.000 0.200 231 E C 1.654 178.241 176.600 -0.021 0.000 1.012 231 E CA 1.380 57.763 56.400 -0.029 0.000 0.812 231 E CB -0.222 29.444 29.700 -0.057 0.000 0.743 231 E HN 0.456 nan 8.360 nan 0.000 0.453 232 A N 0.559 123.342 122.820 -0.062 0.000 1.897 232 A HA -0.098 4.222 4.320 0.000 0.000 0.215 232 A C 2.156 179.739 177.584 -0.002 0.000 1.181 232 A CA 0.876 52.880 52.037 -0.054 0.000 0.620 232 A CB -0.463 18.471 19.000 -0.111 0.000 0.821 232 A HN 0.299 nan 8.150 nan 0.000 0.443 233 I N 0.083 120.647 120.570 -0.011 0.000 2.208 233 I HA -0.279 3.891 4.170 0.000 0.000 0.245 233 I C 1.897 177.958 176.117 -0.093 0.000 1.097 233 I CA 1.602 62.892 61.300 -0.015 0.000 1.363 233 I CB -0.402 37.613 38.000 0.025 0.000 1.051 233 I HN 0.308 nan 8.210 nan 0.000 0.413 234 D N 0.594 120.976 120.400 -0.029 0.000 2.077 234 D HA -0.231 4.409 4.640 0.000 0.000 0.193 234 D C 1.940 178.231 176.300 -0.014 0.000 0.989 234 D CA 1.275 55.261 54.000 -0.023 0.000 0.831 234 D CB -0.680 40.126 40.800 0.010 0.000 0.979 234 D HN 0.251 nan 8.370 nan 0.000 0.449 235 F N 1.602 121.480 119.950 -0.121 0.000 2.147 235 F HA -0.297 4.230 4.527 -0.000 0.000 0.301 235 F C 2.070 177.772 175.800 -0.163 0.000 1.084 235 F CA 1.782 59.714 58.000 -0.112 0.000 1.268 235 F CB -0.011 38.935 39.000 -0.089 0.000 1.009 235 F HN -0.056 nan 8.300 nan 0.000 0.486 236 A N -0.098 122.696 122.820 -0.043 0.000 1.832 236 A HA -0.186 4.134 4.320 0.000 0.000 0.214 236 A C 2.113 179.406 177.584 -0.484 0.000 1.200 236 A CA 1.403 53.230 52.037 -0.349 0.000 0.610 236 A CB -1.030 17.517 19.000 -0.755 0.000 0.842 236 A HN 0.426 nan 8.150 nan 0.000 0.444 237 Q N -0.221 119.264 119.800 -0.524 0.000 2.308 237 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 237 Q C 1.980 177.891 176.000 -0.148 0.000 0.985 237 Q CA 1.833 57.485 55.803 -0.252 0.000 0.881 237 Q CB -0.269 28.410 28.738 -0.099 0.000 0.917 237 Q HN 0.777 nan 8.270 nan 0.000 0.443 238 K N 0.946 121.236 120.400 -0.182 0.000 1.980 238 K HA -0.115 4.205 4.320 0.000 0.000 0.208 238 K C 1.436 177.922 176.600 -0.190 0.000 1.043 238 K CA 1.069 57.254 56.287 -0.171 0.000 0.938 238 K CB 0.032 32.410 32.500 -0.204 0.000 0.724 238 K HN 0.091 nan 8.250 nan 0.000 0.438 239 E N 0.751 120.781 120.200 -0.282 0.000 2.515 239 E HA -0.104 4.246 4.350 0.000 0.000 0.201 239 E C 1.652 178.177 176.600 -0.124 0.000 1.071 239 E CA 0.061 56.318 56.400 -0.238 0.000 0.880 239 E CB -0.046 29.445 29.700 -0.347 0.000 0.828 239 E HN 0.411 nan 8.360 nan 0.000 0.540 240 I N 0.761 121.278 120.570 -0.088 0.000 2.830 240 I HA -0.135 4.035 4.170 0.000 0.000 0.263 240 I C 0.464 176.572 176.117 -0.015 0.000 1.230 240 I CA 0.576 61.868 61.300 -0.014 0.000 1.480 240 I CB 0.243 38.271 38.000 0.047 0.000 1.095 240 I HN 0.056 nan 8.210 nan 0.000 0.455 241 N N 0.000 118.678 118.700 -0.037 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 38.473 38.487 -0.023 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667