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 3d29_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 175.005 174.900 0.175 0.000 0.946 5 G CA 0.000 45.172 45.100 0.121 0.000 0.502 6 T N -4.118 110.430 114.554 -0.010 0.000 2.669 6 T HA 0.637 4.987 4.350 0.000 0.000 0.283 6 T C 1.052 175.603 174.700 -0.249 0.000 1.019 6 T CA 0.476 62.565 62.100 -0.018 0.000 1.039 6 T CB 1.354 70.219 68.868 -0.004 0.000 1.374 6 T HN 2.589 nan 8.240 nan 0.000 0.523 7 G N -0.485 108.225 108.800 -0.149 0.000 2.132 7 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 7 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 7 G C 0.275 175.063 174.900 -0.186 0.000 0.989 7 G CA 0.401 45.399 45.100 -0.170 0.000 0.676 7 G HN 0.772 nan 8.290 nan 0.000 0.522 8 Y N 1.123 121.410 120.300 -0.022 0.000 2.578 8 Y HA 0.163 4.713 4.550 -0.000 0.000 0.297 8 Y C 2.046 177.974 175.900 0.048 0.000 1.176 8 Y CA 1.014 59.138 58.100 0.039 0.000 1.315 8 Y CB 0.360 38.887 38.460 0.112 0.000 1.031 8 Y HN 0.478 nan 8.280 nan 0.000 0.524 9 D N -1.276 119.166 120.400 0.071 0.000 2.440 9 D HA 0.051 4.691 4.640 0.000 0.000 0.216 9 D C 0.936 177.287 176.300 0.084 0.000 1.150 9 D CA 0.215 54.241 54.000 0.044 0.000 0.832 9 D CB -0.477 40.268 40.800 -0.092 0.000 0.992 9 D HN 0.353 nan 8.370 nan 0.000 0.502 10 L N -0.698 120.556 121.223 0.052 0.000 2.513 10 L HA 0.208 4.548 4.340 0.000 0.000 0.222 10 L C 0.915 177.806 176.870 0.035 0.000 1.096 10 L CA 0.105 54.972 54.840 0.046 0.000 0.857 10 L CB 0.336 42.401 42.059 0.009 0.000 1.026 10 L HN -0.081 nan 8.230 nan 0.000 0.469 11 S N -0.669 115.048 115.700 0.028 0.000 2.521 11 S HA 0.265 4.735 4.470 0.000 0.000 0.295 11 S C 0.518 175.120 174.600 0.005 0.000 1.098 11 S CA -0.683 57.526 58.200 0.015 0.000 0.999 11 S CB 1.554 64.759 63.200 0.009 0.000 1.034 11 S HN 0.091 nan 8.310 nan 0.000 0.483 12 N N 2.668 121.362 118.700 -0.010 0.000 2.004 12 N HA -0.148 4.592 4.740 0.000 0.000 0.196 12 N C 1.692 177.145 175.510 -0.095 0.000 1.064 12 N CA 2.538 55.563 53.050 -0.041 0.000 0.855 12 N CB -0.687 37.781 38.487 -0.031 0.000 1.056 12 N HN 0.672 nan 8.380 nan 0.000 0.423 13 S N -0.207 115.429 115.700 -0.106 0.000 2.711 13 S HA 0.040 4.510 4.470 0.000 0.000 0.237 13 S C 0.524 174.978 174.600 -0.242 0.000 0.971 13 S CA -0.254 57.828 58.200 -0.197 0.000 0.964 13 S CB -0.892 62.207 63.200 -0.168 0.000 0.775 13 S HN 0.105 nan 8.310 nan 0.000 0.540 14 V N 2.329 122.160 119.914 -0.138 0.000 2.530 14 V HA 0.346 4.466 4.120 0.000 0.000 0.282 14 V C -0.024 176.021 176.094 -0.082 0.000 1.048 14 V CA -0.633 61.639 62.300 -0.046 0.000 0.997 14 V CB -0.051 31.832 31.823 0.100 0.000 0.987 14 V HN 0.351 nan 8.190 nan 0.000 0.477 15 F N 3.156 123.151 119.950 0.075 0.000 2.410 15 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 15 F C 1.032 176.833 175.800 0.002 0.000 1.106 15 F CA -0.103 57.906 58.000 0.015 0.000 1.163 15 F CB 1.491 40.481 39.000 -0.016 0.000 1.129 15 F HN 0.625 nan 8.300 nan 0.000 0.516 16 S N 3.049 118.832 115.700 0.138 0.000 2.645 16 S HA 0.372 4.842 4.470 0.000 0.000 0.266 16 S C -2.139 172.289 174.600 -0.287 0.000 1.258 16 S CA -1.273 56.821 58.200 -0.176 0.000 0.990 16 S CB 1.070 64.381 63.200 0.185 0.000 0.967 16 S HN 0.379 nan 8.310 nan 0.000 0.556 17 P HA 0.152 nan 4.420 nan 0.000 0.249 17 P C 0.074 177.297 177.300 -0.127 0.000 1.227 17 P CA 0.735 63.675 63.100 -0.266 0.000 0.753 17 P CB -0.615 30.941 31.700 -0.240 0.000 0.966 18 G N -1.021 107.766 108.800 -0.020 0.000 2.574 18 G HA2 0.438 4.398 3.960 0.000 0.000 0.306 18 G HA3 0.438 4.398 3.960 0.000 0.000 0.306 18 G C 1.021 175.909 174.900 -0.021 0.000 1.334 18 G CA -0.073 45.013 45.100 -0.024 0.000 0.954 18 G HN 0.162 nan 8.290 nan 0.000 0.500 19 G N 2.062 110.835 108.800 -0.046 0.000 2.485 19 G HA2 -0.421 3.539 3.960 0.000 0.000 0.255 19 G HA3 -0.421 3.539 3.960 0.000 0.000 0.255 19 G C 1.145 176.126 174.900 0.136 0.000 0.992 19 G CA 1.820 46.923 45.100 0.006 0.000 0.643 19 G HN 1.395 nan 8.290 nan 0.000 0.565 20 K N -3.151 117.290 120.400 0.069 0.000 8.078 20 K HA -0.240 4.080 4.320 0.000 0.000 0.206 20 K C 0.881 177.641 176.600 0.267 0.000 1.559 20 K CA 0.796 57.162 56.287 0.132 0.000 0.961 20 K CB -1.574 30.993 32.500 0.112 0.000 0.399 20 K HN 0.561 nan 8.250 nan 0.000 0.476 21 N N 0.565 119.169 118.700 -0.160 0.000 2.371 21 N HA -0.264 4.476 4.740 0.000 0.000 0.235 21 N C 0.789 176.258 175.510 -0.068 0.000 1.326 21 N CA 1.481 54.475 53.050 -0.093 0.000 0.785 21 N CB -0.480 37.969 38.487 -0.063 0.000 1.235 21 N HN 0.331 nan 8.380 nan 0.000 0.598 22 F N -0.006 119.800 119.950 -0.240 0.000 2.147 22 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 22 F C 2.509 177.870 175.800 -0.732 0.000 1.084 22 F CA 1.339 59.042 58.000 -0.494 0.000 1.268 22 F CB -0.245 38.436 39.000 -0.532 0.000 1.009 22 F HN 0.241 nan 8.300 nan 0.000 0.486 23 Q N 0.001 119.636 119.800 -0.275 0.000 2.181 23 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 23 Q C 2.599 178.550 176.000 -0.081 0.000 0.980 23 Q CA 1.298 57.001 55.803 -0.166 0.000 0.862 23 Q CB -0.769 27.940 28.738 -0.049 0.000 0.905 23 Q HN 0.335 nan 8.270 nan 0.000 0.429 24 V N 0.926 120.777 119.914 -0.104 0.000 2.323 24 V HA -0.217 3.903 4.120 0.000 0.000 0.244 24 V C 2.067 178.155 176.094 -0.011 0.000 1.041 24 V CA 1.676 63.948 62.300 -0.046 0.000 1.025 24 V CB -0.413 31.368 31.823 -0.071 0.000 0.656 24 V HN 0.372 nan 8.190 nan 0.000 0.451 25 E N -0.718 119.440 120.200 -0.070 0.000 2.110 25 E HA -0.220 4.130 4.350 0.000 0.000 0.193 25 E C 2.183 178.910 176.600 0.213 0.000 0.988 25 E CA 1.438 57.853 56.400 0.024 0.000 0.804 25 E CB -0.163 29.512 29.700 -0.042 0.000 0.745 25 E HN 0.631 nan 8.360 nan 0.000 0.458 26 Y N 0.210 120.567 120.300 0.095 0.000 2.293 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 26 Y C 2.300 178.237 175.900 0.061 0.000 1.137 26 Y CA 0.455 58.606 58.100 0.086 0.000 1.202 26 Y CB -0.979 37.534 38.460 0.088 0.000 0.990 26 Y HN 0.031 nan 8.280 nan 0.000 0.537 27 A N -0.235 122.708 122.820 0.205 0.000 1.902 27 A HA -0.119 4.201 4.320 0.000 0.000 0.217 27 A C 2.493 180.149 177.584 0.121 0.000 1.181 27 A CA 1.746 53.863 52.037 0.133 0.000 0.623 27 A CB -1.120 17.937 19.000 0.096 0.000 0.818 27 A HN 0.209 nan 8.150 nan 0.000 0.443 28 V N 0.587 120.573 119.914 0.120 0.000 2.469 28 V HA -0.267 3.853 4.120 0.000 0.000 0.251 28 V C 2.482 178.640 176.094 0.106 0.000 1.064 28 V CA 2.147 64.511 62.300 0.107 0.000 1.066 28 V CB -0.619 31.264 31.823 0.099 0.000 0.667 28 V HN 0.432 nan 8.190 nan 0.000 0.461 29 K N 0.445 120.919 120.400 0.123 0.000 2.097 29 K HA -0.065 4.255 4.320 0.000 0.000 0.206 29 K C 2.271 178.916 176.600 0.074 0.000 1.049 29 K CA 1.574 57.918 56.287 0.095 0.000 0.933 29 K CB -0.753 31.800 32.500 0.089 0.000 0.717 29 K HN 0.503 nan 8.250 nan 0.000 0.442 30 A N 0.930 123.798 122.820 0.080 0.000 1.969 30 A HA -0.082 4.238 4.320 0.000 0.000 0.218 30 A C 2.462 180.091 177.584 0.074 0.000 1.169 30 A CA 1.233 53.311 52.037 0.068 0.000 0.635 30 A CB -0.429 18.612 19.000 0.069 0.000 0.810 30 A HN 0.057 nan 8.150 nan 0.000 0.445 31 V N 0.229 120.194 119.914 0.085 0.000 2.323 31 V HA -0.228 3.892 4.120 0.000 0.000 0.244 31 V C 2.257 178.397 176.094 0.078 0.000 1.041 31 V CA 2.099 64.452 62.300 0.090 0.000 1.025 31 V CB -0.845 31.036 31.823 0.097 0.000 0.656 31 V HN 0.644 nan 8.190 nan 0.000 0.451 32 E N 0.380 120.622 120.200 0.070 0.000 2.268 32 E HA -0.191 4.159 4.350 0.000 0.000 0.195 32 E C 1.900 178.527 176.600 0.046 0.000 0.995 32 E CA 0.855 57.289 56.400 0.057 0.000 0.836 32 E CB -0.250 29.484 29.700 0.056 0.000 0.763 32 E HN 0.566 nan 8.360 nan 0.000 0.491 33 N N 1.086 119.815 118.700 0.048 0.000 2.467 33 N HA -0.042 4.698 4.740 0.000 0.000 0.184 33 N C 0.572 176.107 175.510 0.041 0.000 1.106 33 N CA 0.216 53.288 53.050 0.038 0.000 0.892 33 N CB 0.306 38.814 38.487 0.036 0.000 0.969 33 N HN 0.034 nan 8.380 nan 0.000 0.454 34 G N -0.454 108.378 108.800 0.054 0.000 2.557 34 G HA2 0.200 4.160 3.960 0.000 0.000 0.292 34 G HA3 0.200 4.160 3.960 0.000 0.000 0.292 34 G C -0.397 174.533 174.900 0.050 0.000 1.237 34 G CA -0.272 44.865 45.100 0.062 0.000 0.978 34 G HN 0.070 nan 8.290 nan 0.000 0.498 35 T N -0.279 114.308 114.554 0.056 0.000 2.903 35 T HA 0.295 4.645 4.350 0.000 0.000 0.314 35 T C 0.864 175.587 174.700 0.037 0.000 1.078 35 T CA 0.521 62.647 62.100 0.043 0.000 1.114 35 T CB 0.658 69.557 68.868 0.052 0.000 0.987 35 T HN 0.618 nan 8.240 nan 0.000 0.548 36 T N 2.057 116.621 114.554 0.015 0.000 2.856 36 T HA 0.521 4.871 4.350 0.000 0.000 0.292 36 T C -0.307 174.408 174.700 0.024 0.000 0.980 36 T CA -0.677 61.432 62.100 0.014 0.000 1.091 36 T CB 0.092 68.954 68.868 -0.011 0.000 0.936 36 T HN 0.683 nan 8.240 nan 0.000 0.503 37 S N 4.643 120.366 115.700 0.038 0.000 2.564 37 S HA 0.809 5.279 4.470 0.000 0.000 0.274 37 S C -0.648 173.987 174.600 0.057 0.000 1.124 37 S CA -0.979 57.252 58.200 0.052 0.000 0.869 37 S CB 1.209 64.441 63.200 0.053 0.000 1.105 37 S HN 1.025 nan 8.310 nan 0.000 0.472 38 I N -2.069 118.545 120.570 0.075 0.000 3.279 38 I HA 1.008 5.178 4.170 0.000 0.000 0.315 38 I C -0.341 175.823 176.117 0.079 0.000 1.187 38 I CA -1.276 60.059 61.300 0.057 0.000 0.953 38 I CB 1.887 39.909 38.000 0.037 0.000 1.279 38 I HN 0.929 nan 8.210 nan 0.000 0.465 39 G N 2.385 111.189 108.800 0.007 0.000 2.740 39 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 39 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 39 G C -1.507 173.318 174.900 -0.124 0.000 1.439 39 G CA -0.561 44.487 45.100 -0.087 0.000 1.066 39 G HN 0.597 nan 8.290 nan 0.000 0.527 40 I N 1.391 121.844 120.570 -0.195 0.000 2.466 40 I HA 0.378 4.548 4.170 0.000 0.000 0.289 40 I C -0.105 175.915 176.117 -0.162 0.000 1.026 40 I CA -0.855 60.369 61.300 -0.126 0.000 1.078 40 I CB 2.552 40.504 38.000 -0.081 0.000 1.249 40 I HN 0.335 nan 8.210 nan 0.000 0.429 41 K N 6.817 127.150 120.400 -0.111 0.000 2.267 41 K HA 0.437 4.757 4.320 0.000 0.000 0.282 41 K C -0.223 176.329 176.600 -0.079 0.000 1.078 41 K CA -0.517 55.705 56.287 -0.109 0.000 0.903 41 K CB 0.794 33.237 32.500 -0.094 0.000 1.111 41 K HN 0.870 nan 8.250 nan 0.000 0.475 42 C N 1.742 120.998 119.300 -0.073 0.000 2.478 42 C HA 0.294 4.754 4.460 0.000 0.000 0.379 42 C C 1.719 176.676 174.990 -0.054 0.000 1.470 42 C CA -0.470 58.519 59.018 -0.048 0.000 2.066 42 C CB -0.052 27.674 27.740 -0.023 0.000 2.001 42 C HN 1.015 nan 8.230 nan 0.000 0.550 43 N N 0.433 119.107 118.700 -0.044 0.000 2.520 43 N HA -0.125 4.615 4.740 0.000 0.000 0.185 43 N C 0.263 175.740 175.510 -0.054 0.000 1.068 43 N CA 1.327 54.348 53.050 -0.048 0.000 0.911 43 N CB -0.300 38.165 38.487 -0.037 0.000 0.961 43 N HN 0.917 nan 8.380 nan 0.000 0.446 44 D N -1.439 118.928 120.400 -0.056 0.000 2.672 44 D HA 0.246 4.886 4.640 0.000 0.000 0.287 44 D C 0.256 176.517 176.300 -0.066 0.000 1.559 44 D CA -0.355 53.608 54.000 -0.060 0.000 0.796 44 D CB 0.346 41.111 40.800 -0.059 0.000 1.181 44 D HN 0.281 nan 8.370 nan 0.000 0.458 45 G N -0.572 108.190 108.800 -0.063 0.000 2.348 45 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 45 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 45 G C -1.661 173.201 174.900 -0.065 0.000 1.258 45 G CA -0.050 45.017 45.100 -0.054 0.000 0.868 45 G HN 0.727 nan 8.290 nan 0.000 0.488 46 V N -2.860 117.009 119.914 -0.076 0.000 3.049 46 V HA 0.903 5.023 4.120 0.000 0.000 0.309 46 V C -0.811 175.108 176.094 -0.290 0.000 1.148 46 V CA -1.040 61.127 62.300 -0.222 0.000 0.990 46 V CB 1.438 33.075 31.823 -0.310 0.000 1.039 46 V HN 1.029 nan 8.190 nan 0.000 0.430 47 V N 3.018 122.682 119.914 -0.417 0.000 2.604 47 V HA 0.671 4.791 4.120 0.000 0.000 0.305 47 V C -0.914 174.860 176.094 -0.533 0.000 1.043 47 V CA -0.254 61.878 62.300 -0.280 0.000 0.888 47 V CB 1.668 33.445 31.823 -0.077 0.000 0.995 47 V HN 0.797 nan 8.190 nan 0.000 0.429 48 F N 2.448 122.434 119.950 0.059 0.000 2.508 48 F HA 0.884 5.411 4.527 0.000 0.000 0.325 48 F C 0.350 176.167 175.800 0.029 0.000 1.090 48 F CA -0.536 57.490 58.000 0.043 0.000 0.945 48 F CB 2.171 41.205 39.000 0.057 0.000 1.156 48 F HN 0.612 nan 8.300 nan 0.000 0.463 49 A N 1.885 124.824 122.820 0.198 0.000 2.549 49 A HA 0.860 5.180 4.320 0.000 0.000 0.297 49 A C -1.902 175.756 177.584 0.122 0.000 1.061 49 A CA -0.818 51.302 52.037 0.139 0.000 0.690 49 A CB 1.998 21.058 19.000 0.100 0.000 1.287 49 A HN 0.767 nan 8.150 nan 0.000 0.402 50 V N 0.524 120.504 119.914 0.111 0.000 3.147 50 V HA 0.594 4.714 4.120 0.000 0.000 0.306 50 V C -0.873 175.278 176.094 0.094 0.000 1.209 50 V CA -0.539 61.811 62.300 0.083 0.000 1.023 50 V CB 1.985 33.843 31.823 0.058 0.000 1.059 50 V HN 1.072 nan 8.190 nan 0.000 0.435 51 E N 3.524 123.764 120.200 0.066 0.000 2.200 51 E HA 0.410 4.760 4.350 0.000 0.000 0.283 51 E C -0.937 175.728 176.600 0.109 0.000 1.015 51 E CA -0.522 55.927 56.400 0.080 0.000 0.819 51 E CB 0.996 30.672 29.700 -0.040 0.000 1.081 51 E HN 0.566 nan 8.360 nan 0.000 0.397 52 K N 5.379 125.879 120.400 0.167 0.000 2.473 52 K HA 0.297 4.617 4.320 0.000 0.000 0.246 52 K C -0.502 176.177 176.600 0.131 0.000 1.011 52 K CA -0.442 55.912 56.287 0.111 0.000 0.984 52 K CB 0.932 33.474 32.500 0.069 0.000 1.250 52 K HN 0.497 nan 8.250 nan 0.000 0.454 53 L N 3.869 125.166 121.223 0.124 0.000 2.490 53 L HA 0.119 4.459 4.340 0.000 0.000 0.274 53 L C 0.443 177.367 176.870 0.091 0.000 1.201 53 L CA 0.107 55.029 54.840 0.136 0.000 0.869 53 L CB 0.268 42.395 42.059 0.114 0.000 1.123 53 L HN 0.494 nan 8.230 nan 0.000 0.484 54 I N 3.126 123.749 120.570 0.088 0.000 2.268 54 I HA 0.021 4.191 4.170 0.000 0.000 0.290 54 I C 1.280 177.427 176.117 0.050 0.000 1.125 54 I CA -0.110 61.220 61.300 0.049 0.000 1.236 54 I CB 0.749 38.764 38.000 0.025 0.000 1.469 54 I HN 0.712 nan 8.210 nan 0.000 0.512 55 T N 2.136 116.716 114.554 0.044 0.000 2.822 55 T HA -0.129 4.221 4.350 0.000 0.000 0.270 55 T C 0.801 175.519 174.700 0.030 0.000 1.064 55 T CA 1.483 63.606 62.100 0.039 0.000 1.131 55 T CB -0.098 68.790 68.868 0.033 0.000 0.858 55 T HN 0.706 nan 8.240 nan 0.000 0.483 56 S N -1.387 114.327 115.700 0.024 0.000 2.611 56 S HA 0.326 4.796 4.470 0.000 0.000 0.270 56 S C -0.042 174.565 174.600 0.012 0.000 1.131 56 S CA -0.937 57.273 58.200 0.018 0.000 0.826 56 S CB 1.090 64.300 63.200 0.015 0.000 1.095 56 S HN -0.180 nan 8.310 nan 0.000 0.461 57 K N 1.076 121.481 120.400 0.008 0.000 2.360 57 K HA 0.068 4.388 4.320 0.000 0.000 0.201 57 K C 1.712 178.313 176.600 0.001 0.000 1.046 57 K CA 1.040 57.328 56.287 0.003 0.000 0.945 57 K CB -0.782 31.720 32.500 0.002 0.000 0.750 57 K HN 0.655 nan 8.250 nan 0.000 0.464 58 L N 0.513 121.739 121.223 0.004 0.000 2.191 58 L HA -0.132 4.208 4.340 0.000 0.000 0.212 58 L C 0.444 177.315 176.870 0.002 0.000 1.103 58 L CA 0.133 54.975 54.840 0.003 0.000 0.769 58 L CB -0.342 41.721 42.059 0.005 0.000 0.908 58 L HN -0.000 nan 8.230 nan 0.000 0.438 59 L N 0.432 121.656 121.223 0.003 0.000 2.477 59 L HA 0.031 4.371 4.340 0.000 0.000 0.272 59 L C 0.128 176.995 176.870 -0.006 0.000 1.157 59 L CA 0.459 55.300 54.840 0.001 0.000 0.889 59 L CB 0.473 42.535 42.059 0.005 0.000 1.158 59 L HN -0.226 nan 8.230 nan 0.000 0.473 60 V N 6.719 126.628 119.914 -0.008 0.000 2.493 60 V HA 0.062 4.182 4.120 0.000 0.000 0.292 60 V C -1.771 174.312 176.094 -0.019 0.000 1.016 60 V CA -1.187 61.105 62.300 -0.013 0.000 1.097 60 V CB 0.062 31.877 31.823 -0.013 0.000 0.947 60 V HN 0.673 nan 8.190 nan 0.000 0.479 61 P HA 0.086 nan 4.420 nan 0.000 0.265 61 P C 0.274 177.552 177.300 -0.037 0.000 1.193 61 P CA 0.188 63.268 63.100 -0.033 0.000 0.765 61 P CB 0.291 31.970 31.700 -0.035 0.000 0.823 62 Q N 0.412 120.187 119.800 -0.042 0.000 2.362 62 Q HA -0.227 4.113 4.340 0.000 0.000 0.220 62 Q C 0.772 176.737 176.000 -0.059 0.000 0.713 62 Q CA 1.208 56.981 55.803 -0.051 0.000 1.345 62 Q CB -1.489 27.218 28.738 -0.052 0.000 1.570 62 Q HN 0.557 nan 8.270 nan 0.000 0.701 63 K N 0.327 120.701 120.400 -0.044 0.000 2.308 63 K HA 0.157 4.477 4.320 0.000 0.000 0.197 63 K C 0.626 177.204 176.600 -0.037 0.000 1.049 63 K CA 0.220 56.481 56.287 -0.043 0.000 0.991 63 K CB 0.377 32.860 32.500 -0.029 0.000 0.836 63 K HN 0.229 nan 8.250 nan 0.000 0.500 64 N N 2.293 120.980 118.700 -0.023 0.000 3.322 64 N HA 0.070 4.810 4.740 0.000 0.000 0.290 64 N C -0.589 174.916 175.510 -0.008 0.000 1.297 64 N CA -0.039 53.006 53.050 -0.008 0.000 1.167 64 N CB 0.917 39.409 38.487 0.009 0.000 1.434 64 N HN -0.201 nan 8.380 nan 0.000 0.526 65 V N 1.678 121.571 119.914 -0.035 0.000 2.584 65 V HA -0.120 4.000 4.120 0.000 0.000 0.303 65 V C 1.552 177.660 176.094 0.024 0.000 1.035 65 V CA 0.685 62.963 62.300 -0.037 0.000 1.172 65 V CB 0.499 32.240 31.823 -0.137 0.000 0.896 65 V HN 0.401 nan 8.190 nan 0.000 0.486 66 K N 3.867 124.295 120.400 0.047 0.000 2.141 66 K HA 0.279 4.599 4.320 0.000 0.000 0.202 66 K C 0.618 177.200 176.600 -0.030 0.000 1.045 66 K CA 0.324 56.609 56.287 -0.003 0.000 0.971 66 K CB 0.178 32.657 32.500 -0.036 0.000 0.795 66 K HN 0.505 nan 8.250 nan 0.000 0.459 67 I N 2.660 123.289 120.570 0.098 0.000 2.710 67 I HA -0.113 4.057 4.170 0.000 0.000 0.286 67 I C 0.126 176.334 176.117 0.152 0.000 1.181 67 I CA 0.640 61.985 61.300 0.075 0.000 1.430 67 I CB 0.363 38.457 38.000 0.156 0.000 1.367 67 I HN 0.200 nan 8.210 nan 0.000 0.577 68 Q N 4.326 124.102 119.800 -0.040 0.000 2.394 68 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 68 Q C -1.150 174.693 176.000 -0.261 0.000 1.089 68 Q CA -0.772 55.017 55.803 -0.023 0.000 0.812 68 Q CB 3.335 32.093 28.738 0.033 0.000 1.353 68 Q HN 0.493 nan 8.270 nan 0.000 0.438 69 V N 2.361 122.129 119.914 -0.243 0.000 2.532 69 V HA 0.525 4.645 4.120 0.000 0.000 0.295 69 V C -0.972 174.958 176.094 -0.273 0.000 1.041 69 V CA -0.407 61.626 62.300 -0.445 0.000 0.926 69 V CB 1.730 33.381 31.823 -0.286 0.000 0.992 69 V HN 0.550 nan 8.190 nan 0.000 0.457 70 V N 6.778 126.474 119.914 -0.362 0.000 2.448 70 V HA 0.458 4.578 4.120 0.000 0.000 0.295 70 V C 0.403 176.303 176.094 -0.324 0.000 1.025 70 V CA 0.079 62.178 62.300 -0.335 0.000 0.859 70 V CB 1.087 32.598 31.823 -0.521 0.000 0.988 70 V HN 1.192 nan 8.190 nan 0.000 0.431 71 D N 3.272 123.570 120.400 -0.170 0.000 3.528 71 D HA -0.256 4.384 4.640 0.000 0.000 0.163 71 D C 0.978 177.273 176.300 -0.008 0.000 1.069 71 D CA 2.041 56.009 54.000 -0.053 0.000 1.082 71 D CB 0.027 40.838 40.800 0.018 0.000 0.538 71 D HN 0.650 nan 8.370 nan 0.000 0.579 72 R N -0.993 119.573 120.500 0.109 0.000 2.469 72 R HA 0.104 4.444 4.340 0.000 0.000 0.250 72 R C 1.267 177.664 176.300 0.161 0.000 0.909 72 R CA 0.554 56.721 56.100 0.111 0.000 1.050 72 R CB 0.236 30.595 30.300 0.098 0.000 1.256 72 R HN 0.444 nan 8.270 nan 0.000 0.550 73 H N -1.176 117.867 119.070 -0.045 0.000 2.755 73 H HA 0.350 4.906 4.556 0.000 0.000 0.273 73 H C 0.129 175.446 175.328 -0.019 0.000 1.055 73 H CA -0.235 55.806 56.048 -0.011 0.000 1.191 73 H CB 0.432 30.182 29.762 -0.020 0.000 1.536 73 H HN -0.004 nan 8.280 nan 0.000 0.529 74 I N 1.247 121.529 120.570 -0.479 0.000 2.509 74 I HA 0.512 4.682 4.170 0.000 0.000 0.293 74 I C 0.176 175.993 176.117 -0.500 0.000 1.020 74 I CA -1.082 59.925 61.300 -0.488 0.000 1.088 74 I CB 2.394 39.886 38.000 -0.847 0.000 1.267 74 I HN 0.204 nan 8.210 nan 0.000 0.430 75 G N 4.173 112.722 108.800 -0.419 0.000 2.416 75 G HA2 0.623 4.583 3.960 0.000 0.000 0.329 75 G HA3 0.623 4.583 3.960 0.000 0.000 0.329 75 G C -1.432 172.985 174.900 -0.805 0.000 1.173 75 G CA -0.272 44.318 45.100 -0.850 0.000 0.929 75 G HN 0.642 nan 8.290 nan 0.000 0.475 76 C N 0.863 119.791 119.300 -0.619 0.000 2.535 76 C HA 0.774 5.234 4.460 0.000 0.000 0.319 76 C C -0.254 174.576 174.990 -0.267 0.000 1.171 76 C CA -0.659 58.192 59.018 -0.279 0.000 1.394 76 C CB 0.823 28.536 27.740 -0.046 0.000 1.990 76 C HN 0.650 nan 8.230 nan 0.000 0.466 77 V N 4.611 124.427 119.914 -0.163 0.000 2.971 77 V HA 0.896 5.016 4.120 0.000 0.000 0.309 77 V C -1.788 174.250 176.094 -0.093 0.000 1.130 77 V CA -0.332 61.819 62.300 -0.249 0.000 0.964 77 V CB 2.233 34.006 31.823 -0.083 0.000 1.029 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 Y N 1.668 122.011 120.300 0.071 0.000 2.638 78 Y HA 0.869 5.419 4.550 -0.000 0.000 0.335 78 Y C -0.605 175.339 175.900 0.073 0.000 1.155 78 Y CA -1.261 56.884 58.100 0.074 0.000 1.046 78 Y CB 1.470 39.969 38.460 0.064 0.000 1.303 78 Y HN 0.409 nan 8.280 nan 0.000 0.460 79 S N 0.396 116.266 115.700 0.282 0.000 2.526 79 S HA 0.888 5.358 4.470 0.000 0.000 0.293 79 S C 0.151 174.870 174.600 0.197 0.000 1.092 79 S CA -0.128 58.190 58.200 0.197 0.000 0.980 79 S CB 1.371 64.644 63.200 0.122 0.000 1.048 79 S HN 1.661 nan 8.310 nan 0.000 0.483 80 G N 1.442 110.344 108.800 0.170 0.000 2.250 80 G HA2 -0.059 3.901 3.960 0.000 0.000 0.189 80 G HA3 -0.059 3.901 3.960 0.000 0.000 0.189 80 G C -1.468 173.511 174.900 0.132 0.000 1.298 80 G CA -1.076 44.104 45.100 0.133 0.000 1.246 80 G HN 0.671 nan 8.290 nan 0.000 0.513 81 L N 2.740 124.026 121.223 0.105 0.000 2.433 81 L HA 0.193 4.533 4.340 0.000 0.000 0.284 81 L C 2.018 178.950 176.870 0.103 0.000 1.120 81 L CA -0.855 54.036 54.840 0.085 0.000 0.879 81 L CB 0.182 42.272 42.059 0.051 0.000 1.232 81 L HN 0.410 nan 8.230 nan 0.000 0.454 82 I N 3.972 124.634 120.570 0.153 0.000 2.145 82 I HA -0.187 3.983 4.170 0.000 0.000 0.244 82 I C -0.019 176.179 176.117 0.136 0.000 1.075 82 I CA 1.565 63.007 61.300 0.236 0.000 1.332 82 I CB -2.102 36.028 38.000 0.216 0.000 1.033 82 I HN 0.450 nan 8.210 nan 0.000 0.410 83 P HA -0.131 nan 4.420 nan 0.000 0.216 83 P C 1.152 178.482 177.300 0.050 0.000 1.150 83 P CA 1.489 64.626 63.100 0.061 0.000 0.837 83 P CB 0.002 31.723 31.700 0.034 0.000 0.786 84 D N -1.160 119.260 120.400 0.033 0.000 2.144 84 D HA -0.087 4.553 4.640 0.000 0.000 0.199 84 D C 2.221 178.545 176.300 0.040 0.000 0.984 84 D CA 1.529 55.584 54.000 0.091 0.000 0.834 84 D CB -1.076 39.775 40.800 0.085 0.000 0.955 84 D HN 0.117 nan 8.370 nan 0.000 0.465 85 G N 0.388 108.999 108.800 -0.315 0.000 2.421 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 85 G C 1.690 176.224 174.900 -0.609 0.000 1.171 85 G CA 0.353 44.770 45.100 -1.140 0.000 0.775 85 G HN 0.200 nan 8.290 nan 0.000 0.543 86 R N -0.711 119.706 120.500 -0.139 0.000 2.081 86 R HA -0.111 4.229 4.340 0.000 0.000 0.235 86 R C 2.358 178.709 176.300 0.085 0.000 1.131 86 R CA 1.444 57.589 56.100 0.073 0.000 0.960 86 R CB -0.565 29.814 30.300 0.131 0.000 0.856 86 R HN 0.503 nan 8.270 nan 0.000 0.436 87 H N 1.048 120.132 119.070 0.025 0.000 2.319 87 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 87 H C 1.818 177.215 175.328 0.115 0.000 1.097 87 H CA 1.790 57.902 56.048 0.105 0.000 1.285 87 H CB -0.313 29.552 29.762 0.171 0.000 1.368 87 H HN 0.084 nan 8.280 nan 0.000 0.495 88 L N -0.159 121.025 121.223 -0.066 0.000 2.131 88 L HA -0.086 4.254 4.340 0.000 0.000 0.210 88 L C 2.341 179.049 176.870 -0.270 0.000 1.092 88 L CA 1.218 55.871 54.840 -0.311 0.000 0.759 88 L CB -0.638 41.110 42.059 -0.519 0.000 0.903 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 V N -0.209 119.618 119.914 -0.146 0.000 2.453 89 V HA -0.250 3.870 4.120 0.000 0.000 0.247 89 V C 2.171 178.222 176.094 -0.071 0.000 1.048 89 V CA 1.950 64.208 62.300 -0.069 0.000 1.049 89 V CB -0.838 31.008 31.823 0.038 0.000 0.672 89 V HN 0.554 nan 8.190 nan 0.000 0.457 90 N N 0.063 118.729 118.700 -0.056 0.000 2.120 90 N HA -0.231 4.509 4.740 0.000 0.000 0.188 90 N C 2.022 177.460 175.510 -0.121 0.000 1.024 90 N CA 1.174 54.199 53.050 -0.041 0.000 0.852 90 N CB -0.145 38.362 38.487 0.034 0.000 1.003 90 N HN 0.248 nan 8.380 nan 0.000 0.424 91 R N 1.025 121.374 120.500 -0.252 0.000 2.092 91 R HA -0.009 4.331 4.340 0.000 0.000 0.231 91 R C 2.077 178.180 176.300 -0.329 0.000 1.119 91 R CA 1.484 57.328 56.100 -0.427 0.000 0.970 91 R CB -0.911 28.833 30.300 -0.927 0.000 0.864 91 R HN 0.213 nan 8.270 nan 0.000 0.440 92 G N 0.045 108.699 108.800 -0.243 0.000 2.418 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 92 G C 1.413 176.355 174.900 0.069 0.000 1.158 92 G CA 0.730 45.809 45.100 -0.034 0.000 0.771 92 G HN 0.339 nan 8.290 nan 0.000 0.545 93 R N 0.456 120.944 120.500 -0.019 0.000 2.081 93 R HA -0.029 4.311 4.340 0.000 0.000 0.235 93 R C 2.583 178.870 176.300 -0.021 0.000 1.131 93 R CA 1.544 57.626 56.100 -0.030 0.000 0.960 93 R CB -0.268 30.010 30.300 -0.036 0.000 0.856 93 R HN 0.480 nan 8.270 nan 0.000 0.436 94 E N 0.233 120.407 120.200 -0.044 0.000 2.072 94 E HA -0.213 4.137 4.350 0.000 0.000 0.191 94 E C 1.906 178.493 176.600 -0.021 0.000 0.985 94 E CA 0.987 57.364 56.400 -0.039 0.000 0.801 94 E CB 0.000 29.660 29.700 -0.067 0.000 0.750 94 E HN 0.200 nan 8.360 nan 0.000 0.452 95 E N 0.936 121.111 120.200 -0.042 0.000 2.058 95 E HA -0.186 4.164 4.350 0.000 0.000 0.194 95 E C 1.881 178.537 176.600 0.094 0.000 0.997 95 E CA 1.474 57.870 56.400 -0.006 0.000 0.801 95 E CB -0.221 29.428 29.700 -0.085 0.000 0.746 95 E HN 0.265 nan 8.360 nan 0.000 0.450 96 A N 0.375 123.255 122.820 0.100 0.000 1.930 96 A HA -0.000 4.320 4.320 0.000 0.000 0.217 96 A C 2.376 180.036 177.584 0.126 0.000 1.175 96 A CA 1.847 53.946 52.037 0.105 0.000 0.627 96 A CB -0.845 18.149 19.000 -0.010 0.000 0.815 96 A HN 0.343 nan 8.150 nan 0.000 0.443 97 A N -0.173 122.689 122.820 0.070 0.000 1.902 97 A HA -0.116 4.204 4.320 0.000 0.000 0.217 97 A C 2.532 180.150 177.584 0.057 0.000 1.181 97 A CA 2.300 54.369 52.037 0.054 0.000 0.623 97 A CB -0.975 18.037 19.000 0.020 0.000 0.818 97 A HN 0.822 nan 8.150 nan 0.000 0.443 98 S N -1.462 114.271 115.700 0.055 0.000 2.382 98 S HA -0.174 4.296 4.470 0.000 0.000 0.228 98 S C 1.839 176.450 174.600 0.018 0.000 1.027 98 S CA 1.582 59.792 58.200 0.017 0.000 0.991 98 S CB -0.572 62.637 63.200 0.015 0.000 0.823 98 S HN 0.542 nan 8.310 nan 0.000 0.469 99 F N 2.285 122.231 119.950 -0.006 0.000 2.113 99 F HA 0.093 4.620 4.527 0.000 0.000 0.297 99 F C 2.377 178.201 175.800 0.040 0.000 1.103 99 F CA 1.943 59.981 58.000 0.064 0.000 1.248 99 F CB -0.439 38.662 39.000 0.169 0.000 0.999 99 F HN 0.200 nan 8.300 nan 0.000 0.475 100 K N 0.694 121.274 120.400 0.299 0.000 2.057 100 K HA -0.250 4.070 4.320 0.000 0.000 0.206 100 K C 2.343 178.945 176.600 0.003 0.000 1.050 100 K CA 1.627 58.024 56.287 0.183 0.000 0.935 100 K CB -0.316 32.278 32.500 0.156 0.000 0.715 100 K HN 0.248 nan 8.250 nan 0.000 0.439 101 K N 0.438 120.815 120.400 -0.039 0.000 2.074 101 K HA -0.193 4.127 4.320 0.000 0.000 0.209 101 K C 2.080 178.577 176.600 -0.171 0.000 1.048 101 K CA 1.494 57.730 56.287 -0.085 0.000 0.926 101 K CB -0.073 32.381 32.500 -0.077 0.000 0.713 101 K HN 0.153 nan 8.250 nan 0.000 0.444 102 L N -0.413 120.607 121.223 -0.339 0.000 2.221 102 L HA 0.029 4.369 4.340 0.000 0.000 0.202 102 L C 1.215 177.788 176.870 -0.494 0.000 1.074 102 L CA 1.297 55.830 54.840 -0.511 0.000 0.795 102 L CB -0.072 41.482 42.059 -0.841 0.000 0.960 102 L HN 0.150 nan 8.230 nan 0.000 0.458 103 Y N -0.826 119.314 120.300 -0.266 0.000 2.457 103 Y HA 0.206 4.756 4.550 0.000 0.000 0.263 103 Y C 1.799 177.630 175.900 -0.116 0.000 1.164 103 Y CA 0.019 57.961 58.100 -0.264 0.000 1.274 103 Y CB -0.064 38.059 38.460 -0.562 0.000 1.097 103 Y HN 0.158 nan 8.280 nan 0.000 0.523 104 K N -0.107 120.311 120.400 0.031 0.000 5.503 104 K HA -0.272 4.048 4.320 0.000 0.000 0.447 104 K C 0.551 177.206 176.600 0.092 0.000 0.396 104 K CA 2.035 58.351 56.287 0.047 0.000 1.904 104 K CB -1.826 30.695 32.500 0.035 0.000 0.786 104 K HN 0.326 nan 8.250 nan 0.000 0.639 105 T N 3.287 117.926 114.554 0.143 0.000 2.888 105 T HA 0.343 4.693 4.350 0.000 0.000 0.301 105 T C -2.477 172.358 174.700 0.225 0.000 1.001 105 T CA -1.357 60.837 62.100 0.156 0.000 1.147 105 T CB 0.644 69.613 68.868 0.168 0.000 0.931 105 T HN 0.251 nan 8.240 nan 0.000 0.541 106 P HA 0.095 nan 4.420 nan 0.000 0.267 106 P C 0.303 177.617 177.300 0.023 0.000 1.200 106 P CA -0.291 62.805 63.100 -0.007 0.000 0.772 106 P CB 0.345 31.848 31.700 -0.330 0.000 0.855 107 I N 4.284 124.864 120.570 0.015 0.000 2.741 107 I HA 0.017 4.187 4.170 0.000 0.000 0.288 107 I C -1.986 174.037 176.117 -0.157 0.000 1.192 107 I CA -1.878 59.186 61.300 -0.394 0.000 1.426 107 I CB 0.325 38.021 38.000 -0.507 0.000 1.367 107 I HN 0.218 nan 8.210 nan 0.000 0.563 108 P HA -0.009 nan 4.420 nan 0.000 0.268 108 P C 0.812 178.058 177.300 -0.090 0.000 1.205 108 P CA -0.256 62.783 63.100 -0.102 0.000 0.771 108 P CB 0.456 32.093 31.700 -0.106 0.000 0.858 109 I N 4.344 124.883 120.570 -0.052 0.000 2.208 109 I HA -0.163 4.007 4.170 0.000 0.000 0.245 109 I C -0.778 175.322 176.117 -0.029 0.000 1.097 109 I CA 1.984 63.300 61.300 0.027 0.000 1.363 109 I CB -2.892 35.180 38.000 0.120 0.000 1.051 109 I HN 0.361 nan 8.210 nan 0.000 0.413 110 P HA -0.105 nan 4.420 nan 0.000 0.215 110 P C 1.758 178.966 177.300 -0.154 0.000 1.153 110 P CA 2.049 65.084 63.100 -0.108 0.000 0.853 110 P CB 0.027 31.719 31.700 -0.014 0.000 0.788 111 A N -1.392 121.349 122.820 -0.132 0.000 1.930 111 A HA -0.179 4.141 4.320 0.000 0.000 0.217 111 A C 2.067 179.546 177.584 -0.176 0.000 1.175 111 A CA 1.132 53.083 52.037 -0.143 0.000 0.627 111 A CB -1.774 17.094 19.000 -0.220 0.000 0.815 111 A HN 0.136 nan 8.150 nan 0.000 0.443 112 F N 1.199 120.954 119.950 -0.326 0.000 2.134 112 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 112 F C 2.475 178.026 175.800 -0.415 0.000 1.097 112 F CA 0.947 58.742 58.000 -0.341 0.000 1.264 112 F CB -0.588 38.234 39.000 -0.297 0.000 1.001 112 F HN 0.250 nan 8.300 nan 0.000 0.479 113 A N -0.091 122.442 122.820 -0.479 0.000 1.873 113 A HA -0.301 4.019 4.320 0.000 0.000 0.218 113 A C 1.970 178.998 177.584 -0.928 0.000 1.193 113 A CA 2.240 53.794 52.037 -0.804 0.000 0.629 113 A CB -1.387 16.864 19.000 -1.248 0.000 0.826 113 A HN 0.481 nan 8.150 nan 0.000 0.447 114 D N -1.385 118.680 120.400 -0.558 0.000 2.219 114 D HA -0.113 4.527 4.640 0.000 0.000 0.205 114 D C 2.159 178.318 176.300 -0.235 0.000 0.970 114 D CA 0.766 54.630 54.000 -0.226 0.000 0.851 114 D CB 0.013 40.807 40.800 -0.011 0.000 0.943 114 D HN 0.175 nan 8.370 nan 0.000 0.488 115 R N -0.100 120.190 120.500 -0.350 0.000 2.066 115 R HA -0.023 4.317 4.340 0.000 0.000 0.232 115 R C 2.419 178.475 176.300 -0.405 0.000 1.131 115 R CA 0.599 56.511 56.100 -0.314 0.000 0.955 115 R CB -0.900 29.206 30.300 -0.325 0.000 0.851 115 R HN 0.353 nan 8.270 nan 0.000 0.432 116 L N -0.583 120.222 121.223 -0.695 0.000 2.093 116 L HA -0.063 4.277 4.340 0.000 0.000 0.208 116 L C 2.491 179.149 176.870 -0.353 0.000 1.085 116 L CA 1.437 55.891 54.840 -0.644 0.000 0.755 116 L CB -1.007 40.459 42.059 -0.988 0.000 0.904 116 L HN 0.299 nan 8.230 nan 0.000 0.435 117 G N -0.585 108.031 108.800 -0.307 0.000 2.446 117 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 117 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 117 G C 1.501 176.408 174.900 0.012 0.000 1.168 117 G CA 0.278 45.364 45.100 -0.024 0.000 0.771 117 G HN 0.294 nan 8.290 nan 0.000 0.551 118 Q N -0.591 119.215 119.800 0.011 0.000 2.124 118 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 118 Q C 2.217 178.275 176.000 0.097 0.000 0.977 118 Q CA 1.130 56.960 55.803 0.045 0.000 0.850 118 Q CB -0.487 28.277 28.738 0.043 0.000 0.901 118 Q HN 0.659 nan 8.270 nan 0.000 0.429 119 Y N 1.209 121.467 120.300 -0.070 0.000 2.163 119 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 119 Y C 2.238 178.178 175.900 0.067 0.000 1.136 119 Y CA 0.978 59.071 58.100 -0.011 0.000 1.147 119 Y CB -0.227 38.144 38.460 -0.148 0.000 0.987 119 Y HN -0.168 nan 8.280 nan 0.000 0.509 120 V N 0.815 120.671 119.914 -0.096 0.000 2.427 120 V HA -0.267 3.853 4.120 0.000 0.000 0.248 120 V C 2.462 178.574 176.094 0.029 0.000 1.051 120 V CA 2.145 64.347 62.300 -0.163 0.000 1.048 120 V CB -0.655 31.020 31.823 -0.247 0.000 0.666 120 V HN 0.440 nan 8.190 nan 0.000 0.456 121 Q N 0.353 120.163 119.800 0.017 0.000 2.124 121 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 121 Q C 2.257 178.260 176.000 0.005 0.000 0.977 121 Q CA 1.948 57.755 55.803 0.006 0.000 0.850 121 Q CB -0.249 28.483 28.738 -0.010 0.000 0.901 121 Q HN 0.608 nan 8.270 nan 0.000 0.429 122 A N 0.053 122.904 122.820 0.052 0.000 2.024 122 A HA -0.181 4.139 4.320 0.000 0.000 0.220 122 A C 1.148 178.715 177.584 -0.028 0.000 1.164 122 A CA 1.518 53.568 52.037 0.022 0.000 0.643 122 A CB -0.759 18.304 19.000 0.105 0.000 0.806 122 A HN 0.467 nan 8.150 nan 0.000 0.451 123 H N -0.366 118.672 119.070 -0.054 0.000 2.566 123 H HA 0.151 4.707 4.556 -0.000 0.000 0.280 123 H C 1.360 176.648 175.328 -0.067 0.000 1.042 123 H CA 1.191 57.218 56.048 -0.034 0.000 1.168 123 H CB -0.067 29.689 29.762 -0.011 0.000 1.340 123 H HN 0.596 nan 8.280 nan 0.000 0.597 124 T N -3.578 110.945 114.554 -0.051 0.000 3.111 124 T HA 0.188 4.538 4.350 0.000 0.000 0.284 124 T C 1.177 175.727 174.700 -0.249 0.000 0.983 124 T CA -0.168 61.861 62.100 -0.117 0.000 0.900 124 T CB -0.158 68.650 68.868 -0.099 0.000 1.132 124 T HN 0.224 nan 8.240 nan 0.000 0.531 125 L N -0.301 120.678 121.223 -0.407 0.000 2.513 125 L HA 0.457 4.797 4.340 0.000 0.000 0.222 125 L C -0.431 175.954 176.870 -0.808 0.000 1.096 125 L CA -0.019 54.400 54.840 -0.703 0.000 0.857 125 L CB 0.216 41.644 42.059 -1.051 0.000 1.026 125 L HN 0.280 nan 8.230 nan 0.000 0.469 126 Y N -1.533 118.712 120.300 -0.092 0.000 2.553 126 Y HA 0.188 4.738 4.550 0.000 0.000 0.347 126 Y C 0.836 176.689 175.900 -0.077 0.000 1.019 126 Y CA -1.537 56.514 58.100 -0.082 0.000 1.032 126 Y CB 0.684 39.089 38.460 -0.092 0.000 1.284 126 Y HN -0.046 nan 8.280 nan 0.000 0.466 127 N N -1.126 117.636 118.700 0.104 0.000 2.412 127 N HA -0.065 4.675 4.740 0.000 0.000 0.184 127 N C 0.694 176.222 175.510 0.029 0.000 1.101 127 N CA 0.699 53.773 53.050 0.039 0.000 0.881 127 N CB 0.122 38.623 38.487 0.024 0.000 0.969 127 N HN 0.503 nan 8.380 nan 0.000 0.459 128 S N -0.034 115.690 115.700 0.040 0.000 2.603 128 S HA 0.089 4.559 4.470 0.000 0.000 0.220 128 S C 0.747 175.332 174.600 -0.025 0.000 0.967 128 S CA -0.085 58.109 58.200 -0.010 0.000 0.920 128 S CB -0.429 62.740 63.200 -0.052 0.000 0.773 128 S HN 0.298 nan 8.310 nan 0.000 0.529 129 V N -1.325 118.587 119.914 -0.004 0.000 3.102 129 V HA 0.717 4.837 4.120 0.000 0.000 0.312 129 V C -0.598 175.487 176.094 -0.014 0.000 1.135 129 V CA -1.574 60.707 62.300 -0.032 0.000 1.022 129 V CB 1.830 33.595 31.823 -0.097 0.000 1.056 129 V HN 0.329 nan 8.190 nan 0.000 0.436 130 R N 1.849 122.335 120.500 -0.023 0.000 2.589 130 R HA 0.695 5.035 4.340 0.000 0.000 0.293 130 R C -2.815 173.459 176.300 -0.043 0.000 0.963 130 R CA -1.794 54.287 56.100 -0.031 0.000 0.905 130 R CB 2.078 32.346 30.300 -0.053 0.000 1.144 130 R HN 0.622 nan 8.270 nan 0.000 0.459 131 P HA 0.059 nan 4.420 nan 0.000 0.272 131 P C -0.924 176.332 177.300 -0.072 0.000 1.230 131 P CA -0.086 63.022 63.100 0.014 0.000 0.788 131 P CB 0.322 32.045 31.700 0.038 0.000 0.949 132 F N 0.277 120.185 119.950 -0.070 0.000 2.529 132 F HA 0.269 4.796 4.527 -0.000 0.000 0.365 132 F C 1.821 177.600 175.800 -0.034 0.000 1.102 132 F CA 0.764 58.712 58.000 -0.088 0.000 1.271 132 F CB 0.049 38.955 39.000 -0.157 0.000 1.120 132 F HN 0.301 nan 8.300 nan 0.000 0.579 133 G N 2.765 111.631 108.800 0.111 0.000 3.782 133 G HA2 0.454 4.414 3.960 0.000 0.000 0.288 133 G HA3 0.454 4.414 3.960 0.000 0.000 0.288 133 G C -0.880 174.085 174.900 0.109 0.000 1.300 133 G CA 0.002 45.158 45.100 0.093 0.000 1.261 133 G HN 0.589 nan 8.290 nan 0.000 0.591 134 V N -4.155 115.836 119.914 0.128 0.000 3.178 134 V HA 0.836 4.956 4.120 0.000 0.000 0.302 134 V C -0.666 175.493 176.094 0.108 0.000 1.262 134 V CA -1.053 61.315 62.300 0.113 0.000 1.030 134 V CB 1.765 33.616 31.823 0.047 0.000 1.074 134 V HN -0.031 nan 8.190 nan 0.000 0.438 135 S N 0.990 116.771 115.700 0.136 0.000 2.482 135 S HA 0.832 5.302 4.470 0.000 0.000 0.303 135 S C -0.302 174.407 174.600 0.181 0.000 1.091 135 S CA -0.399 57.878 58.200 0.129 0.000 1.057 135 S CB 1.764 65.033 63.200 0.115 0.000 1.031 135 S HN 1.016 nan 8.310 nan 0.000 0.485 136 T N 3.370 118.038 114.554 0.190 0.000 2.841 136 T HA 0.557 4.907 4.350 0.000 0.000 0.283 136 T C -0.465 174.426 174.700 0.318 0.000 1.000 136 T CA -0.399 61.872 62.100 0.285 0.000 0.977 136 T CB 0.746 69.772 68.868 0.264 0.000 0.979 136 T HN 0.433 nan 8.240 nan 0.000 0.446 137 I N 4.731 125.468 120.570 0.279 0.000 2.339 137 I HA 0.635 4.805 4.170 0.000 0.000 0.290 137 I C -0.701 175.610 176.117 0.324 0.000 0.994 137 I CA -0.816 60.613 61.300 0.214 0.000 1.191 137 I CB 0.741 38.847 38.000 0.177 0.000 1.343 137 I HN 0.668 nan 8.210 nan 0.000 0.458 138 F N 3.803 123.919 119.950 0.276 0.000 2.711 138 F HA 0.979 5.506 4.527 0.000 0.000 0.313 138 F C -0.265 175.808 175.800 0.455 0.000 1.141 138 F CA -0.718 57.398 58.000 0.192 0.000 0.941 138 F CB 1.524 40.589 39.000 0.108 0.000 1.349 138 F HN 0.597 nan 8.300 nan 0.000 0.464 139 G N -0.751 108.377 108.800 0.547 0.000 2.315 139 G HA2 0.642 4.602 3.960 0.000 0.000 0.294 139 G HA3 0.642 4.602 3.960 0.000 0.000 0.294 139 G C -1.140 174.015 174.900 0.426 0.000 1.300 139 G CA 0.023 45.425 45.100 0.502 0.000 0.843 139 G HN 2.020 nan 8.290 nan 0.000 0.527 140 G N -2.298 106.700 108.800 0.330 0.000 2.427 140 G HA2 0.637 4.597 3.960 0.000 0.000 0.306 140 G HA3 0.637 4.597 3.960 0.000 0.000 0.306 140 G C -1.881 173.172 174.900 0.254 0.000 1.280 140 G CA 0.294 45.542 45.100 0.246 0.000 0.837 140 G HN 1.461 nan 8.290 nan 0.000 0.482 141 V N 1.800 121.847 119.914 0.222 0.000 2.513 141 V HA 0.675 4.795 4.120 0.000 0.000 0.299 141 V C -0.486 175.741 176.094 0.222 0.000 1.035 141 V CA -0.093 62.323 62.300 0.194 0.000 0.889 141 V CB 1.429 33.306 31.823 0.091 0.000 0.988 141 V HN 1.099 nan 8.190 nan 0.000 0.440 142 D N 2.623 123.156 120.400 0.222 0.000 2.904 142 D HA 0.244 4.884 4.640 0.000 0.000 0.290 142 D C 0.951 177.321 176.300 0.115 0.000 1.180 142 D CA -0.748 53.343 54.000 0.151 0.000 1.065 142 D CB 0.665 41.552 40.800 0.145 0.000 1.386 142 D HN 0.177 nan 8.370 nan 0.000 0.599 143 K N -0.724 119.725 120.400 0.081 0.000 2.127 143 K HA -0.177 4.143 4.320 0.000 0.000 0.208 143 K C -0.140 176.511 176.600 0.087 0.000 1.047 143 K CA 1.614 57.941 56.287 0.066 0.000 0.927 143 K CB -0.512 32.021 32.500 0.055 0.000 0.716 143 K HN 0.488 nan 8.250 nan 0.000 0.450 144 N N -0.179 118.610 118.700 0.148 0.000 2.535 144 N HA 0.242 4.982 4.740 0.000 0.000 0.294 144 N C -0.109 175.472 175.510 0.119 0.000 1.408 144 N CA 0.240 53.374 53.050 0.140 0.000 0.927 144 N CB 1.467 40.052 38.487 0.163 0.000 1.276 144 N HN 0.363 nan 8.380 nan 0.000 0.505 145 G N -0.082 108.768 108.800 0.083 0.000 2.500 145 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 145 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 145 G C -1.058 173.812 174.900 -0.050 0.000 1.283 145 G CA -0.566 44.516 45.100 -0.030 0.000 0.960 145 G HN 0.501 nan 8.290 nan 0.000 0.528 146 A N -0.458 122.243 122.820 -0.197 0.000 2.282 146 A HA 0.907 5.227 4.320 0.000 0.000 0.319 146 A C -0.368 176.970 177.584 -0.409 0.000 1.121 146 A CA 0.085 52.047 52.037 -0.125 0.000 0.836 146 A CB 1.047 19.995 19.000 -0.087 0.000 1.146 146 A HN 1.499 nan 8.150 nan 0.000 0.494 147 H N -0.647 118.451 119.070 0.046 0.000 2.954 147 H HA 0.575 5.131 4.556 0.000 0.000 0.361 147 H C -1.353 173.959 175.328 -0.028 0.000 1.122 147 H CA -0.432 55.618 56.048 0.002 0.000 1.217 147 H CB 1.558 31.419 29.762 0.166 0.000 1.776 147 H HN 0.581 nan 8.280 nan 0.000 0.533 148 L N 3.203 124.356 121.223 -0.117 0.000 2.362 148 L HA 0.585 4.925 4.340 0.000 0.000 0.275 148 L C -1.790 174.876 176.870 -0.340 0.000 0.998 148 L CA -0.455 54.313 54.840 -0.120 0.000 0.820 148 L CB 0.719 42.721 42.059 -0.095 0.000 1.270 148 L HN 0.634 nan 8.230 nan 0.000 0.415 149 Y N 4.263 124.404 120.300 -0.265 0.000 2.581 149 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 149 Y C -0.401 175.238 175.900 -0.436 0.000 1.036 149 Y CA -0.704 57.192 58.100 -0.340 0.000 1.042 149 Y CB 2.330 40.309 38.460 -0.802 0.000 1.289 149 Y HN 0.594 nan 8.280 nan 0.000 0.471 150 M N 3.273 122.899 119.600 0.043 0.000 2.326 150 M HA 0.611 5.091 4.480 0.000 0.000 0.292 150 M C -2.420 174.033 176.300 0.255 0.000 1.081 150 M CA -0.940 54.363 55.300 0.006 0.000 0.919 150 M CB 1.690 34.078 32.600 -0.353 0.000 1.634 150 M HN 0.646 nan 8.290 nan 0.000 0.451 151 L N 4.595 125.980 121.223 0.270 0.000 2.356 151 L HA 0.622 4.962 4.340 0.000 0.000 0.277 151 L C -0.907 176.051 176.870 0.147 0.000 0.996 151 L CA 0.003 54.991 54.840 0.247 0.000 0.822 151 L CB 1.611 43.803 42.059 0.222 0.000 1.256 151 L HN 0.650 nan 8.230 nan 0.000 0.413 152 E N 4.916 125.189 120.200 0.122 0.000 2.250 152 E HA 0.390 4.740 4.350 0.000 0.000 0.265 152 E C -2.111 174.527 176.600 0.063 0.000 1.033 152 E CA -2.182 54.275 56.400 0.094 0.000 0.888 152 E CB 0.487 30.246 29.700 0.098 0.000 1.151 152 E HN 0.404 nan 8.360 nan 0.000 0.412 153 P HA -0.140 nan 4.420 nan 0.000 0.221 153 P C 1.234 178.568 177.300 0.057 0.000 1.145 153 P CA 1.444 64.594 63.100 0.084 0.000 0.795 153 P CB 0.216 31.971 31.700 0.092 0.000 0.775 154 S N -1.981 113.739 115.700 0.034 0.000 2.489 154 S HA 0.141 4.611 4.470 0.000 0.000 0.228 154 S C 1.738 176.334 174.600 -0.006 0.000 0.995 154 S CA 0.932 59.135 58.200 0.005 0.000 0.934 154 S CB -1.039 62.160 63.200 -0.003 0.000 0.771 154 S HN 0.263 nan 8.310 nan 0.000 0.522 155 G N 0.379 109.180 108.800 0.003 0.000 2.184 155 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 155 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 155 G C 0.101 174.991 174.900 -0.017 0.000 0.995 155 G CA 0.149 45.247 45.100 -0.004 0.000 0.651 155 G HN 0.867 nan 8.290 nan 0.000 0.511 156 S N 0.440 116.107 115.700 -0.055 0.000 2.564 156 S HA 0.681 5.151 4.470 0.000 0.000 0.278 156 S C -0.192 174.338 174.600 -0.115 0.000 1.333 156 S CA 0.475 58.556 58.200 -0.199 0.000 1.048 156 S CB 0.375 63.506 63.200 -0.115 0.000 0.900 156 S HN 1.649 nan 8.310 nan 0.000 0.505 157 Y N 1.333 121.366 120.300 -0.445 0.000 2.592 157 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 157 Y C -1.834 173.806 175.900 -0.433 0.000 1.136 157 Y CA -1.800 56.174 58.100 -0.211 0.000 1.042 157 Y CB 0.198 38.656 38.460 -0.003 0.000 1.325 157 Y HN 0.685 nan 8.280 nan 0.000 0.457 158 W N 0.776 122.433 121.300 0.596 0.000 3.042 158 W HA 0.713 5.373 4.660 0.000 0.000 0.342 158 W C -0.131 176.626 176.519 0.397 0.000 1.240 158 W CA -1.400 56.158 57.345 0.355 0.000 1.166 158 W CB 1.956 31.392 29.460 -0.041 0.000 1.469 158 W HN 0.949 nan 8.180 nan 0.000 0.579 159 G N 0.494 109.489 108.800 0.325 0.000 2.415 159 G HA2 0.538 4.498 3.960 0.000 0.000 0.269 159 G HA3 0.538 4.498 3.960 0.000 0.000 0.269 159 G C -1.912 172.924 174.900 -0.106 0.000 1.209 159 G CA -0.003 45.010 45.100 -0.145 0.000 0.835 159 G HN 0.331 nan 8.290 nan 0.000 0.534 160 Y N -0.299 119.904 120.300 -0.161 0.000 2.570 160 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 160 Y C 1.263 177.101 175.900 -0.103 0.000 1.014 160 Y CA -1.046 57.006 58.100 -0.079 0.000 1.063 160 Y CB 2.681 41.121 38.460 -0.033 0.000 1.272 160 Y HN 0.507 nan 8.280 nan 0.000 0.477 161 K N 0.709 121.165 120.400 0.093 0.000 2.202 161 K HA 0.324 4.644 4.320 0.000 0.000 0.201 161 K C 0.376 176.997 176.600 0.036 0.000 1.051 161 K CA 0.718 57.017 56.287 0.021 0.000 0.977 161 K CB 0.459 32.959 32.500 0.000 0.000 0.792 161 K HN 0.771 nan 8.250 nan 0.000 0.469 162 G N -0.102 108.758 108.800 0.099 0.000 2.706 162 G HA2 0.672 4.632 3.960 0.000 0.000 0.297 162 G HA3 0.672 4.632 3.960 0.000 0.000 0.297 162 G C -1.883 173.066 174.900 0.082 0.000 1.403 162 G CA -0.509 44.625 45.100 0.056 0.000 0.954 162 G HN 0.141 nan 8.290 nan 0.000 0.500 163 A N -0.274 122.527 122.820 -0.031 0.000 2.549 163 A HA 1.052 5.372 4.320 0.000 0.000 0.297 163 A C -0.432 177.105 177.584 -0.079 0.000 1.061 163 A CA -0.023 51.922 52.037 -0.153 0.000 0.690 163 A CB 1.752 20.474 19.000 -0.462 0.000 1.287 163 A HN 2.407 nan 8.150 nan 0.000 0.402 164 A N 0.255 123.036 122.820 -0.064 0.000 2.587 164 A HA 0.979 5.299 4.320 0.000 0.000 0.293 164 A C -0.488 177.096 177.584 0.000 0.000 1.087 164 A CA -0.007 52.023 52.037 -0.011 0.000 0.692 164 A CB 1.686 20.694 19.000 0.013 0.000 1.291 164 A HN 2.029 nan 8.150 nan 0.000 0.407 165 T N -0.815 113.753 114.554 0.024 0.000 2.840 165 T HA 0.753 5.103 4.350 0.000 0.000 0.317 165 T C -0.074 174.654 174.700 0.047 0.000 1.401 165 T CA 1.127 63.252 62.100 0.042 0.000 1.028 165 T CB 1.144 70.046 68.868 0.056 0.000 1.317 165 T HN 2.891 nan 8.240 nan 0.000 0.495 166 G N 2.597 111.428 108.800 0.051 0.000 2.549 166 G HA2 -0.041 3.919 3.960 0.000 0.000 0.404 166 G HA3 -0.041 3.919 3.960 0.000 0.000 0.404 166 G C 0.294 175.212 174.900 0.029 0.000 1.292 166 G CA 0.486 45.613 45.100 0.046 0.000 0.935 166 G HN 0.984 nan 8.290 nan 0.000 0.512 167 K N -0.222 120.190 120.400 0.019 0.000 2.052 167 K HA -0.050 4.270 4.320 0.000 0.000 0.215 167 K C 2.324 178.919 176.600 -0.008 0.000 1.053 167 K CA 2.980 59.268 56.287 0.002 0.000 0.934 167 K CB -0.864 31.628 32.500 -0.014 0.000 0.717 167 K HN 1.270 nan 8.250 nan 0.000 0.450 168 G N 0.045 108.835 108.800 -0.016 0.000 3.591 168 G HA2 -0.008 3.952 3.960 0.000 0.000 0.282 168 G HA3 -0.008 3.952 3.960 0.000 0.000 0.282 168 G C 0.838 175.737 174.900 -0.001 0.000 1.238 168 G CA -0.042 45.046 45.100 -0.020 0.000 0.993 168 G HN 0.382 nan 8.290 nan 0.000 0.542 169 R N -0.179 120.328 120.500 0.012 0.000 2.127 169 R HA -0.174 4.166 4.340 0.000 0.000 0.238 169 R C 1.709 178.024 176.300 0.024 0.000 1.134 169 R CA 1.638 57.751 56.100 0.022 0.000 0.975 169 R CB -0.239 30.081 30.300 0.033 0.000 0.865 169 R HN 0.345 nan 8.270 nan 0.000 0.447 170 Q N 1.223 121.035 119.800 0.020 0.000 2.046 170 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 170 Q C 2.333 178.343 176.000 0.017 0.000 0.975 170 Q CA 2.149 57.964 55.803 0.021 0.000 0.836 170 Q CB -0.032 28.716 28.738 0.017 0.000 0.896 170 Q HN 0.362 nan 8.270 nan 0.000 0.428 171 S N 1.257 116.963 115.700 0.010 0.000 2.353 171 S HA -0.223 4.247 4.470 0.000 0.000 0.222 171 S C 2.140 176.751 174.600 0.019 0.000 1.035 171 S CA 1.103 59.310 58.200 0.011 0.000 1.025 171 S CB -0.797 62.404 63.200 0.002 0.000 0.902 171 S HN 0.515 nan 8.310 nan 0.000 0.440 172 A N 2.238 125.069 122.820 0.019 0.000 1.859 172 A HA -0.225 4.095 4.320 0.000 0.000 0.217 172 A C 2.101 179.703 177.584 0.030 0.000 1.198 172 A CA 1.954 54.007 52.037 0.026 0.000 0.629 172 A CB -0.694 18.320 19.000 0.023 0.000 0.830 172 A HN 0.491 nan 8.150 nan 0.000 0.446 173 K N -0.466 119.953 120.400 0.032 0.000 2.103 173 K HA -0.128 4.192 4.320 0.000 0.000 0.207 173 K C 2.317 178.937 176.600 0.035 0.000 1.048 173 K CA 1.176 57.487 56.287 0.040 0.000 0.930 173 K CB -0.385 32.143 32.500 0.047 0.000 0.716 173 K HN 0.487 nan 8.250 nan 0.000 0.444 174 A N 1.843 124.680 122.820 0.028 0.000 1.865 174 A HA -0.212 4.108 4.320 0.000 0.000 0.217 174 A C 1.998 179.598 177.584 0.026 0.000 1.191 174 A CA 1.578 53.629 52.037 0.024 0.000 0.623 174 A CB -0.350 18.662 19.000 0.020 0.000 0.826 174 A HN 0.177 nan 8.150 nan 0.000 0.444 175 E N -0.077 120.141 120.200 0.029 0.000 2.077 175 E HA -0.147 4.203 4.350 0.000 0.000 0.193 175 E C 2.038 178.658 176.600 0.034 0.000 0.989 175 E CA 0.765 57.185 56.400 0.033 0.000 0.800 175 E CB -0.454 29.271 29.700 0.041 0.000 0.746 175 E HN 0.441 nan 8.360 nan 0.000 0.452 176 L N 1.285 122.528 121.223 0.034 0.000 2.083 176 L HA -0.144 4.196 4.340 0.000 0.000 0.209 176 L C 2.162 179.049 176.870 0.028 0.000 1.083 176 L CA 1.523 56.383 54.840 0.032 0.000 0.752 176 L CB -1.136 40.945 42.059 0.036 0.000 0.899 176 L HN 0.204 nan 8.230 nan 0.000 0.433 177 E N -0.270 119.947 120.200 0.028 0.000 2.110 177 E HA -0.213 4.137 4.350 0.000 0.000 0.193 177 E C 2.118 178.727 176.600 0.016 0.000 0.988 177 E CA 0.852 57.264 56.400 0.021 0.000 0.804 177 E CB 0.023 29.735 29.700 0.020 0.000 0.745 177 E HN 0.484 nan 8.360 nan 0.000 0.458 178 K N 0.782 121.193 120.400 0.019 0.000 2.002 178 K HA -0.130 4.190 4.320 0.000 0.000 0.209 178 K C 2.287 178.898 176.600 0.018 0.000 1.048 178 K CA 1.007 57.305 56.287 0.018 0.000 0.930 178 K CB -0.211 32.303 32.500 0.022 0.000 0.714 178 K HN 0.091 nan 8.250 nan 0.000 0.438 179 L N 1.216 122.452 121.223 0.022 0.000 2.013 179 L HA -0.170 4.170 4.340 0.000 0.000 0.212 179 L C 1.421 178.296 176.870 0.009 0.000 1.073 179 L CA 0.765 55.617 54.840 0.019 0.000 0.753 179 L CB -0.582 41.490 42.059 0.021 0.000 0.890 179 L HN -0.012 nan 8.230 nan 0.000 0.432 185 S N 1.808 117.500 115.700 -0.014 0.000 2.672 185 S HA 0.772 5.242 4.470 0.000 0.000 0.276 185 S C 1.139 175.758 174.600 0.031 0.000 1.207 185 S CA -0.044 58.157 58.200 0.001 0.000 1.002 185 S CB 1.554 64.755 63.200 0.002 0.000 0.998 185 S HN 1.275 nan 8.310 nan 0.000 0.542 186 A N 1.696 124.559 122.820 0.072 0.000 1.908 186 A HA -0.096 4.224 4.320 0.000 0.000 0.218 186 A C 2.298 180.042 177.584 0.267 0.000 1.181 186 A CA 1.659 53.814 52.037 0.196 0.000 0.627 186 A CB -0.891 18.222 19.000 0.188 0.000 0.818 186 A HN 0.800 nan 8.150 nan 0.000 0.445 187 R N -0.242 120.384 120.500 0.209 0.000 2.083 187 R HA -0.075 4.265 4.340 0.000 0.000 0.237 187 R C 2.178 178.447 176.300 -0.052 0.000 1.137 187 R CA 1.617 57.771 56.100 0.090 0.000 0.951 187 R CB -0.370 29.964 30.300 0.056 0.000 0.851 187 R HN 0.550 nan 8.270 nan 0.000 0.434 188 E N -0.243 119.925 120.200 -0.054 0.000 2.072 188 E HA -0.093 4.257 4.350 0.000 0.000 0.191 188 E C 1.897 178.434 176.600 -0.105 0.000 0.985 188 E CA 1.352 57.681 56.400 -0.119 0.000 0.801 188 E CB -0.294 29.355 29.700 -0.084 0.000 0.750 188 E HN 0.343 nan 8.360 nan 0.000 0.452 189 A N 0.944 123.737 122.820 -0.045 0.000 1.940 189 A HA -0.165 4.155 4.320 0.000 0.000 0.219 189 A C 2.603 180.154 177.584 -0.055 0.000 1.176 189 A CA 1.585 53.601 52.037 -0.035 0.000 0.631 189 A CB -0.691 18.302 19.000 -0.011 0.000 0.814 189 A HN 0.142 nan 8.150 nan 0.000 0.446 190 V N 0.077 119.939 119.914 -0.087 0.000 2.261 190 V HA -0.305 3.815 4.120 0.000 0.000 0.246 190 V C 2.472 178.490 176.094 -0.126 0.000 1.047 190 V CA 2.468 64.673 62.300 -0.159 0.000 1.015 190 V CB -0.725 30.895 31.823 -0.338 0.000 0.642 190 V HN 0.572 nan 8.190 nan 0.000 0.446 191 K N -0.440 119.851 120.400 -0.182 0.000 2.026 191 K HA -0.245 4.075 4.320 0.000 0.000 0.208 191 K C 2.327 178.929 176.600 0.003 0.000 1.048 191 K CA 1.633 57.796 56.287 -0.207 0.000 0.929 191 K CB -0.275 31.812 32.500 -0.688 0.000 0.713 191 K HN 0.261 nan 8.250 nan 0.000 0.439 192 Q N 0.637 120.421 119.800 -0.027 0.000 2.135 192 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 192 Q C 1.869 177.940 176.000 0.118 0.000 0.981 192 Q CA 1.809 57.682 55.803 0.116 0.000 0.856 192 Q CB -0.279 28.487 28.738 0.047 0.000 0.902 192 Q HN 0.368 nan 8.270 nan 0.000 0.425 193 A N -0.076 122.782 122.820 0.062 0.000 1.877 193 A HA -0.079 4.241 4.320 0.000 0.000 0.216 193 A C 2.247 179.909 177.584 0.130 0.000 1.186 193 A CA 1.788 53.866 52.037 0.068 0.000 0.620 193 A CB -1.097 17.917 19.000 0.024 0.000 0.822 193 A HN 0.445 nan 8.150 nan 0.000 0.443 194 A N -0.270 122.641 122.820 0.152 0.000 1.940 194 A HA -0.194 4.126 4.320 0.000 0.000 0.219 194 A C 2.133 179.921 177.584 0.341 0.000 1.176 194 A CA 2.099 54.286 52.037 0.250 0.000 0.631 194 A CB -0.445 18.677 19.000 0.204 0.000 0.814 194 A HN 0.584 nan 8.150 nan 0.000 0.446 195 K N -0.324 120.235 120.400 0.265 0.000 2.001 195 K HA -0.103 4.217 4.320 0.000 0.000 0.208 195 K C 1.834 178.558 176.600 0.206 0.000 1.048 195 K CA 1.512 57.925 56.287 0.210 0.000 0.932 195 K CB -0.281 32.327 32.500 0.179 0.000 0.715 195 K HN 0.353 nan 8.250 nan 0.000 0.437 196 I N 2.039 122.704 120.570 0.158 0.000 2.194 196 I HA -0.310 3.860 4.170 0.000 0.000 0.246 196 I C 2.356 178.535 176.117 0.103 0.000 1.093 196 I CA 1.270 62.636 61.300 0.110 0.000 1.355 196 I CB -1.090 36.958 38.000 0.081 0.000 1.046 196 I HN 0.267 nan 8.210 nan 0.000 0.413 197 I N -0.047 120.602 120.570 0.132 0.000 2.202 197 I HA -0.286 3.884 4.170 0.000 0.000 0.242 197 I C 2.694 178.803 176.117 -0.013 0.000 1.091 197 I CA 1.560 62.896 61.300 0.059 0.000 1.368 197 I CB -1.321 36.743 38.000 0.107 0.000 1.058 197 I HN 0.151 nan 8.210 nan 0.000 0.410 198 Y N 0.638 120.985 120.300 0.079 0.000 2.165 198 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 198 Y C 1.544 177.472 175.900 0.048 0.000 1.155 198 Y CA 0.646 58.816 58.100 0.116 0.000 1.164 198 Y CB -0.513 38.050 38.460 0.172 0.000 0.978 198 Y HN 0.023 nan 8.280 nan 0.000 0.513 202 H N 0.596 119.511 119.070 -0.259 0.000 2.555 202 H HA 0.202 4.758 4.556 0.000 0.000 0.269 202 H C 1.496 176.698 175.328 -0.210 0.000 0.988 202 H CA 1.739 57.549 56.048 -0.396 0.000 1.178 202 H CB 0.230 29.496 29.762 -0.827 0.000 1.373 202 H HN 0.426 nan 8.280 nan 0.000 0.588 203 E N 0.321 120.399 120.200 -0.203 0.000 2.150 203 E HA -0.092 4.258 4.350 0.000 0.000 0.193 203 E C 0.739 177.224 176.600 -0.192 0.000 0.985 203 E CA 1.082 57.376 56.400 -0.177 0.000 0.814 203 E CB -0.088 29.572 29.700 -0.067 0.000 0.752 203 E HN 0.581 nan 8.360 nan 0.000 0.466 204 D N -0.712 119.586 120.400 -0.170 0.000 2.346 204 D HA 0.037 4.677 4.640 0.000 0.000 0.248 204 D C 0.201 176.402 176.300 -0.166 0.000 1.173 204 D CA 0.348 54.272 54.000 -0.128 0.000 0.878 204 D CB -0.208 40.543 40.800 -0.083 0.000 0.919 204 D HN 0.164 nan 8.370 nan 0.000 0.513 205 N N 0.048 118.576 118.700 -0.286 0.000 2.066 205 N HA -0.077 4.663 4.740 0.000 0.000 0.223 205 N C -0.771 174.457 175.510 -0.470 0.000 1.403 205 N CA -0.255 52.615 53.050 -0.299 0.000 0.766 205 N CB 0.258 38.593 38.487 -0.253 0.000 1.207 205 N HN -0.044 nan 8.380 nan 0.000 0.545 206 K N 1.169 121.296 120.400 -0.456 0.000 2.161 206 K HA -0.044 4.276 4.320 0.000 0.000 0.260 206 K C -1.010 175.525 176.600 -0.108 0.000 1.158 206 K CA 0.398 56.483 56.287 -0.337 0.000 1.172 206 K CB -0.008 32.398 32.500 -0.158 0.000 0.917 206 K HN 0.056 nan 8.250 nan 0.000 0.410 207 D N 3.525 124.049 120.400 0.206 0.000 2.269 207 D HA 0.482 5.122 4.640 0.000 0.000 0.244 207 D C -0.778 175.638 176.300 0.193 0.000 0.992 207 D CA -0.787 53.339 54.000 0.209 0.000 0.894 207 D CB 0.913 41.763 40.800 0.083 0.000 1.248 207 D HN 0.462 nan 8.370 nan 0.000 0.468 208 F N -0.314 119.507 119.950 -0.214 0.000 2.654 208 F HA 0.680 5.207 4.527 -0.000 0.000 0.334 208 F C -0.731 174.939 175.800 -0.217 0.000 1.078 208 F CA -1.002 56.850 58.000 -0.247 0.000 0.986 208 F CB 1.445 40.176 39.000 -0.449 0.000 1.362 208 F HN 0.182 nan 8.300 nan 0.000 0.498 209 E N 1.765 121.809 120.200 -0.259 0.000 2.234 209 E HA 0.451 4.801 4.350 0.000 0.000 0.266 209 E C -2.024 174.497 176.600 -0.131 0.000 0.877 209 E CA -1.079 55.139 56.400 -0.303 0.000 0.758 209 E CB 2.402 32.030 29.700 -0.120 0.000 1.170 209 E HN 0.773 nan 8.360 nan 0.000 0.415 210 L N 3.259 124.378 121.223 -0.172 0.000 2.357 210 L HA 0.474 4.814 4.340 0.000 0.000 0.273 210 L C -0.802 176.101 176.870 0.055 0.000 1.080 210 L CA 0.130 54.991 54.840 0.035 0.000 0.803 210 L CB 1.346 43.459 42.059 0.091 0.000 1.174 210 L HN 0.657 nan 8.230 nan 0.000 0.443 211 E N 4.402 124.662 120.200 0.102 0.000 2.278 211 E HA 0.534 4.884 4.350 0.000 0.000 0.272 211 E C -1.742 174.943 176.600 0.141 0.000 0.890 211 E CA -0.472 56.002 56.400 0.123 0.000 0.770 211 E CB 1.540 31.322 29.700 0.138 0.000 1.212 211 E HN 0.632 nan 8.360 nan 0.000 0.415 212 I N 2.209 122.860 120.570 0.136 0.000 2.686 212 I HA 0.422 4.592 4.170 0.000 0.000 0.295 212 I C -0.381 175.771 176.117 0.058 0.000 1.114 212 I CA -0.767 60.581 61.300 0.079 0.000 1.038 212 I CB 2.182 40.166 38.000 -0.026 0.000 1.238 212 I HN 0.495 nan 8.210 nan 0.000 0.420 213 S N 3.965 119.683 115.700 0.030 0.000 2.618 213 S HA 0.849 5.319 4.470 0.000 0.000 0.277 213 S C -1.871 172.820 174.600 0.151 0.000 1.138 213 S CA -0.586 57.553 58.200 -0.101 0.000 0.844 213 S CB 2.742 65.698 63.200 -0.408 0.000 1.127 213 S HN 0.780 nan 8.310 nan 0.000 0.474 214 W N -0.533 120.646 121.300 -0.201 0.000 3.146 214 W HA 0.743 5.403 4.660 0.000 0.000 0.319 214 W C -2.090 174.374 176.519 -0.093 0.000 1.258 214 W CA -2.152 55.141 57.345 -0.087 0.000 1.189 214 W CB 0.597 30.003 29.460 -0.090 0.000 1.412 214 W HN 1.007 nan 8.180 nan 0.000 0.567 215 C N 3.316 122.654 119.300 0.064 0.000 2.478 215 C HA 0.750 5.210 4.460 0.000 0.000 0.334 215 C C -0.820 174.082 174.990 -0.147 0.000 1.106 215 C CA 0.007 58.991 59.018 -0.056 0.000 1.363 215 C CB 0.104 27.942 27.740 0.162 0.000 1.941 215 C HN 0.716 nan 8.230 nan 0.000 0.436 216 S N 4.363 119.864 115.700 -0.332 0.000 2.547 216 S HA 0.481 4.951 4.470 0.000 0.000 0.281 216 S C 0.437 174.895 174.600 -0.236 0.000 1.118 216 S CA -0.613 57.413 58.200 -0.290 0.000 0.947 216 S CB 1.365 64.304 63.200 -0.435 0.000 1.053 216 S HN 0.838 nan 8.310 nan 0.000 0.482 217 L N 4.934 126.073 121.223 -0.141 0.000 2.042 217 L HA 0.051 4.391 4.340 0.000 0.000 0.210 217 L C 2.003 178.800 176.870 -0.121 0.000 1.076 217 L CA 2.642 57.420 54.840 -0.103 0.000 0.749 217 L CB -0.736 41.285 42.059 -0.064 0.000 0.893 217 L HN 0.849 nan 8.230 nan 0.000 0.432 218 S N -1.673 113.944 115.700 -0.137 0.000 2.667 218 S HA 0.349 4.819 4.470 0.000 0.000 0.251 218 S C 1.126 175.624 174.600 -0.170 0.000 1.075 218 S CA -0.032 58.095 58.200 -0.122 0.000 1.130 218 S CB -0.376 62.772 63.200 -0.087 0.000 0.795 218 S HN 0.419 nan 8.310 nan 0.000 0.462 219 G N 0.549 109.300 108.800 -0.082 0.000 3.342 219 G HA2 0.359 4.319 3.960 0.000 0.000 0.252 219 G HA3 0.359 4.319 3.960 0.000 0.000 0.252 219 G C 0.090 175.002 174.900 0.019 0.000 1.011 219 G CA -0.356 44.729 45.100 -0.024 0.000 0.869 219 G HN 0.482 nan 8.290 nan 0.000 0.514 220 L N 1.168 122.383 121.223 -0.013 0.000 2.357 220 L HA 0.404 4.744 4.340 0.000 0.000 0.273 220 L C 0.168 177.056 176.870 0.031 0.000 1.080 220 L CA -1.175 53.688 54.840 0.038 0.000 0.803 220 L CB 1.343 43.417 42.059 0.025 0.000 1.174 220 L HN 0.129 nan 8.230 nan 0.000 0.443 221 H N 3.952 123.023 119.070 0.001 0.000 2.646 221 H HA 0.352 4.908 4.556 -0.000 0.000 0.325 221 H C -1.232 174.098 175.328 0.003 0.000 1.075 221 H CA 0.059 56.101 56.048 -0.010 0.000 1.421 221 H CB 0.808 30.539 29.762 -0.052 0.000 1.461 221 H HN 0.571 nan 8.280 nan 0.000 0.525 222 K N 4.416 124.519 120.400 -0.495 0.000 2.527 222 K HA 0.212 4.532 4.320 0.000 0.000 0.260 222 K C -1.200 175.290 176.600 -0.183 0.000 0.937 222 K CA -0.757 55.423 56.287 -0.179 0.000 0.826 222 K CB 1.834 34.377 32.500 0.072 0.000 1.359 222 K HN 0.233 nan 8.250 nan 0.000 0.434 223 F N 1.003 120.967 119.950 0.024 0.000 2.399 223 F HA 0.155 4.682 4.527 -0.000 0.000 0.342 223 F C 0.604 176.416 175.800 0.020 0.000 1.106 223 F CA -0.597 57.422 58.000 0.031 0.000 1.196 223 F CB 0.967 39.991 39.000 0.040 0.000 1.163 223 F HN 0.042 nan 8.300 nan 0.000 0.547 224 V N 4.681 124.620 119.914 0.042 0.000 2.387 224 V HA 0.199 4.319 4.120 0.000 0.000 0.260 224 V C -0.021 176.061 176.094 -0.019 0.000 1.054 224 V CA -0.312 61.893 62.300 -0.158 0.000 0.967 224 V CB 0.063 31.620 31.823 -0.444 0.000 1.036 224 V HN 0.695 nan 8.190 nan 0.000 0.481 225 K N 2.740 123.149 120.400 0.015 0.000 2.279 225 K HA 0.854 5.174 4.320 0.000 0.000 0.238 225 K C 1.053 177.651 176.600 -0.004 0.000 1.084 225 K CA -0.068 56.230 56.287 0.018 0.000 0.885 225 K CB 1.193 33.718 32.500 0.042 0.000 1.319 225 K HN 0.672 nan 8.250 nan 0.000 0.494 226 G N 1.066 109.864 108.800 -0.003 0.000 2.651 226 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 226 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 226 G C 0.441 175.331 174.900 -0.016 0.000 1.258 226 G CA 0.985 46.081 45.100 -0.006 0.000 1.002 226 G HN 0.691 nan 8.290 nan 0.000 0.551 227 D N -0.085 120.307 120.400 -0.013 0.000 2.117 227 D HA -0.008 4.632 4.640 0.000 0.000 0.197 227 D C 2.505 178.784 176.300 -0.036 0.000 0.987 227 D CA 1.358 55.347 54.000 -0.018 0.000 0.829 227 D CB -0.324 40.471 40.800 -0.008 0.000 0.961 227 D HN 0.317 nan 8.370 nan 0.000 0.460 228 L N 0.406 121.599 121.223 -0.050 0.000 2.191 228 L HA -0.069 4.271 4.340 0.000 0.000 0.212 228 L C 1.907 178.704 176.870 -0.121 0.000 1.103 228 L CA 1.132 55.913 54.840 -0.099 0.000 0.769 228 L CB -0.449 41.522 42.059 -0.146 0.000 0.908 228 L HN 0.016 nan 8.230 nan 0.000 0.438 229 L N -0.746 120.421 121.223 -0.093 0.000 2.007 229 L HA -0.149 4.191 4.340 0.000 0.000 0.205 229 L C 2.528 179.374 176.870 -0.040 0.000 1.073 229 L CA 1.904 56.700 54.840 -0.073 0.000 0.744 229 L CB -0.954 41.078 42.059 -0.046 0.000 0.898 229 L HN 0.372 nan 8.230 nan 0.000 0.435 230 Q N 0.172 119.954 119.800 -0.031 0.000 2.135 230 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 230 Q C 2.184 178.173 176.000 -0.020 0.000 0.981 230 Q CA 2.232 58.022 55.803 -0.022 0.000 0.856 230 Q CB -0.388 28.338 28.738 -0.020 0.000 0.902 230 Q HN 0.709 nan 8.270 nan 0.000 0.425 231 E N -1.053 119.131 120.200 -0.026 0.000 2.077 231 E HA -0.214 4.136 4.350 0.000 0.000 0.193 231 E C 1.682 178.283 176.600 0.002 0.000 0.989 231 E CA 1.180 57.569 56.400 -0.018 0.000 0.800 231 E CB -0.267 29.410 29.700 -0.037 0.000 0.746 231 E HN 0.433 nan 8.360 nan 0.000 0.452 232 A N 1.069 123.877 122.820 -0.020 0.000 1.930 232 A HA -0.085 4.235 4.320 0.000 0.000 0.217 232 A C 2.181 179.799 177.584 0.057 0.000 1.175 232 A CA 1.015 53.061 52.037 0.016 0.000 0.627 232 A CB -0.480 18.500 19.000 -0.035 0.000 0.815 232 A HN 0.354 nan 8.150 nan 0.000 0.443 233 I N -0.038 120.539 120.570 0.011 0.000 2.226 233 I HA -0.222 3.948 4.170 0.000 0.000 0.245 233 I C 1.735 177.768 176.117 -0.141 0.000 1.100 233 I CA 1.448 62.720 61.300 -0.047 0.000 1.374 233 I CB -0.502 37.496 38.000 -0.003 0.000 1.057 233 I HN 0.281 nan 8.210 nan 0.000 0.413 234 D N 0.747 121.113 120.400 -0.056 0.000 2.117 234 D HA -0.219 4.421 4.640 0.000 0.000 0.197 234 D C 1.940 178.210 176.300 -0.050 0.000 0.987 234 D CA 1.253 55.217 54.000 -0.059 0.000 0.829 234 D CB -0.419 40.372 40.800 -0.015 0.000 0.961 234 D HN 0.274 nan 8.370 nan 0.000 0.460 235 F N 1.571 121.448 119.950 -0.122 0.000 2.216 235 F HA -0.129 4.398 4.527 0.000 0.000 0.300 235 F C 2.075 177.792 175.800 -0.138 0.000 1.085 235 F CA 1.299 59.236 58.000 -0.104 0.000 1.326 235 F CB 0.025 38.978 39.000 -0.077 0.000 1.027 235 F HN -0.078 nan 8.300 nan 0.000 0.497 236 A N -0.228 122.452 122.820 -0.232 0.000 1.861 236 A HA -0.097 4.223 4.320 0.000 0.000 0.212 236 A C 2.121 179.396 177.584 -0.514 0.000 1.199 236 A CA 0.958 52.746 52.037 -0.415 0.000 0.613 236 A CB -0.784 17.927 19.000 -0.482 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.446 237 Q N -0.109 119.350 119.800 -0.569 0.000 2.248 237 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 237 Q C 1.962 177.827 176.000 -0.224 0.000 0.984 237 Q CA 1.901 57.479 55.803 -0.375 0.000 0.875 237 Q CB -0.231 28.347 28.738 -0.266 0.000 0.910 237 Q HN 0.794 nan 8.270 nan 0.000 0.433 238 K N 0.674 120.926 120.400 -0.247 0.000 2.044 238 K HA -0.077 4.243 4.320 0.000 0.000 0.204 238 K C 1.389 177.856 176.600 -0.221 0.000 1.049 238 K CA 0.866 57.032 56.287 -0.201 0.000 0.945 238 K CB 0.174 32.556 32.500 -0.196 0.000 0.724 238 K HN 0.102 nan 8.250 nan 0.000 0.440 239 E N 0.410 120.409 120.200 -0.335 0.000 2.511 239 E HA -0.095 4.255 4.350 0.000 0.000 0.196 239 E C 1.442 177.944 176.600 -0.163 0.000 1.066 239 E CA 0.181 56.410 56.400 -0.285 0.000 0.871 239 E CB 0.138 29.573 29.700 -0.440 0.000 0.863 239 E HN 0.297 nan 8.360 nan 0.000 0.520 240 I N 0.827 121.317 120.570 -0.133 0.000 3.419 240 I HA -0.035 4.135 4.170 0.000 0.000 0.286 240 I C 0.066 176.169 176.117 -0.023 0.000 1.268 240 I CA 0.389 61.666 61.300 -0.038 0.000 1.414 240 I CB 0.180 38.193 38.000 0.021 0.000 1.074 240 I HN -0.082 nan 8.210 nan 0.000 0.457 241 N N 0.000 118.669 118.700 -0.052 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 241 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667