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 3dy3_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 0.000 175.042 174.900 0.237 0.000 0.946 5 G CA 0.000 45.201 45.100 0.168 0.000 0.502 6 T N -3.886 110.693 114.554 0.042 0.000 2.696 6 T HA 0.633 4.983 4.350 0.000 0.000 0.291 6 T C 0.950 175.527 174.700 -0.206 0.000 1.095 6 T CA 0.470 62.588 62.100 0.029 0.000 1.026 6 T CB 1.362 70.238 68.868 0.014 0.000 1.390 6 T HN 2.579 nan 8.240 nan 0.000 0.513 7 G N -0.509 108.222 108.800 -0.114 0.000 2.141 7 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 7 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 7 G C 0.278 175.080 174.900 -0.162 0.000 0.982 7 G CA 0.370 45.382 45.100 -0.147 0.000 0.662 7 G HN 0.794 nan 8.290 nan 0.000 0.527 8 Y N 1.143 121.433 120.300 -0.017 0.000 2.578 8 Y HA 0.162 4.712 4.550 -0.000 0.000 0.297 8 Y C 2.035 177.969 175.900 0.056 0.000 1.176 8 Y CA 1.036 59.163 58.100 0.046 0.000 1.315 8 Y CB 0.350 38.882 38.460 0.120 0.000 1.031 8 Y HN 0.478 nan 8.280 nan 0.000 0.524 9 D N -1.308 119.138 120.400 0.077 0.000 2.501 9 D HA 0.055 4.695 4.640 0.000 0.000 0.224 9 D C 0.864 177.193 176.300 0.049 0.000 1.202 9 D CA 0.199 54.215 54.000 0.026 0.000 0.829 9 D CB -0.475 40.251 40.800 -0.122 0.000 1.023 9 D HN 0.360 nan 8.370 nan 0.000 0.499 10 L N -0.709 120.535 121.223 0.034 0.000 2.556 10 L HA 0.230 4.570 4.340 0.000 0.000 0.226 10 L C 0.839 177.721 176.870 0.020 0.000 1.089 10 L CA 0.087 54.947 54.840 0.034 0.000 0.864 10 L CB 0.412 42.474 42.059 0.005 0.000 1.067 10 L HN -0.107 nan 8.230 nan 0.000 0.477 11 S N -0.436 115.271 115.700 0.011 0.000 2.500 11 S HA 0.218 4.688 4.470 0.000 0.000 0.301 11 S C 0.626 175.218 174.600 -0.013 0.000 1.092 11 S CA -0.649 57.552 58.200 0.000 0.000 1.030 11 S CB 1.531 64.730 63.200 -0.003 0.000 1.031 11 S HN 0.122 nan 8.310 nan 0.000 0.483 12 N N 2.674 121.360 118.700 -0.024 0.000 2.069 12 N HA -0.131 4.609 4.740 0.000 0.000 0.191 12 N C 1.450 176.899 175.510 -0.101 0.000 1.031 12 N CA 2.259 55.278 53.050 -0.053 0.000 0.852 12 N CB -0.175 38.287 38.487 -0.041 0.000 1.018 12 N HN 0.560 nan 8.380 nan 0.000 0.423 13 S N -0.728 114.910 115.700 -0.103 0.000 2.660 13 S HA 0.220 4.690 4.470 0.000 0.000 0.227 13 S C 0.164 174.628 174.600 -0.226 0.000 0.948 13 S CA -0.680 57.405 58.200 -0.191 0.000 0.948 13 S CB -0.415 62.679 63.200 -0.176 0.000 0.779 13 S HN 0.006 nan 8.310 nan 0.000 0.487 14 V N 2.721 122.560 119.914 -0.125 0.000 2.488 14 V HA 0.349 4.469 4.120 0.000 0.000 0.277 14 V C -0.194 175.880 176.094 -0.035 0.000 1.046 14 V CA -0.576 61.709 62.300 -0.025 0.000 0.986 14 V CB -0.351 31.532 31.823 0.101 0.000 0.989 14 V HN 0.401 nan 8.190 nan 0.000 0.475 15 F N 3.657 123.651 119.950 0.074 0.000 2.438 15 F HA 0.343 4.870 4.527 -0.000 0.000 0.356 15 F C 1.169 176.987 175.800 0.031 0.000 1.099 15 F CA 0.037 58.050 58.000 0.023 0.000 1.185 15 F CB 1.195 40.191 39.000 -0.006 0.000 1.115 15 F HN 0.639 nan 8.300 nan 0.000 0.526 16 S N 3.529 119.325 115.700 0.160 0.000 2.624 16 S HA 0.320 4.790 4.470 0.000 0.000 0.263 16 S C -2.043 172.415 174.600 -0.238 0.000 1.287 16 S CA -1.246 56.884 58.200 -0.117 0.000 0.990 16 S CB 0.953 64.262 63.200 0.181 0.000 0.950 16 S HN 0.389 nan 8.310 nan 0.000 0.561 17 P HA 0.123 nan 4.420 nan 0.000 0.247 17 P C 0.129 177.356 177.300 -0.122 0.000 1.215 17 P CA 0.907 63.848 63.100 -0.264 0.000 0.752 17 P CB -0.628 30.909 31.700 -0.270 0.000 0.927 18 G N -1.230 107.557 108.800 -0.022 0.000 2.574 18 G HA2 0.441 4.401 3.960 0.000 0.000 0.306 18 G HA3 0.441 4.401 3.960 0.000 0.000 0.306 18 G C 1.002 175.887 174.900 -0.024 0.000 1.334 18 G CA -0.065 45.019 45.100 -0.026 0.000 0.954 18 G HN 0.150 nan 8.290 nan 0.000 0.500 19 G N 2.123 110.906 108.800 -0.030 0.000 2.485 19 G HA2 -0.419 3.541 3.960 0.000 0.000 0.255 19 G HA3 -0.419 3.541 3.960 0.000 0.000 0.255 19 G C 1.171 176.149 174.900 0.130 0.000 0.992 19 G CA 1.877 46.995 45.100 0.030 0.000 0.643 19 G HN 1.465 nan 8.290 nan 0.000 0.565 20 K N -3.075 117.376 120.400 0.084 0.000 8.078 20 K HA -0.237 4.083 4.320 0.000 0.000 0.206 20 K C 0.859 177.613 176.600 0.256 0.000 1.559 20 K CA 0.983 57.352 56.287 0.136 0.000 0.961 20 K CB -1.620 30.951 32.500 0.118 0.000 0.399 20 K HN 0.743 nan 8.250 nan 0.000 0.476 21 N N 0.612 119.213 118.700 -0.165 0.000 2.371 21 N HA -0.261 4.479 4.740 0.000 0.000 0.235 21 N C 0.716 176.183 175.510 -0.072 0.000 1.326 21 N CA 1.591 54.583 53.050 -0.096 0.000 0.785 21 N CB -0.500 37.949 38.487 -0.065 0.000 1.235 21 N HN 0.358 nan 8.380 nan 0.000 0.598 22 F N -0.053 119.759 119.950 -0.230 0.000 2.147 22 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 22 F C 2.497 177.863 175.800 -0.724 0.000 1.084 22 F CA 1.408 59.122 58.000 -0.477 0.000 1.268 22 F CB -0.265 38.412 39.000 -0.537 0.000 1.009 22 F HN 0.251 nan 8.300 nan 0.000 0.486 23 Q N -0.027 119.590 119.800 -0.305 0.000 2.124 23 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 23 Q C 2.610 178.554 176.000 -0.093 0.000 0.977 23 Q CA 1.308 56.986 55.803 -0.208 0.000 0.850 23 Q CB -0.748 27.938 28.738 -0.087 0.000 0.901 23 Q HN 0.334 nan 8.270 nan 0.000 0.429 24 V N 0.952 120.803 119.914 -0.104 0.000 2.379 24 V HA -0.211 3.909 4.120 0.000 0.000 0.245 24 V C 2.086 178.181 176.094 0.000 0.000 1.044 24 V CA 1.594 63.870 62.300 -0.041 0.000 1.036 24 V CB -0.396 31.388 31.823 -0.064 0.000 0.664 24 V HN 0.364 nan 8.190 nan 0.000 0.453 25 E N -0.678 119.495 120.200 -0.045 0.000 2.110 25 E HA -0.219 4.131 4.350 0.000 0.000 0.193 25 E C 2.210 178.954 176.600 0.240 0.000 0.988 25 E CA 1.488 57.919 56.400 0.052 0.000 0.804 25 E CB -0.162 29.534 29.700 -0.006 0.000 0.745 25 E HN 0.623 nan 8.360 nan 0.000 0.458 26 Y N 0.183 120.538 120.300 0.092 0.000 2.293 26 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 26 Y C 2.292 178.227 175.900 0.058 0.000 1.137 26 Y CA 0.513 58.663 58.100 0.083 0.000 1.202 26 Y CB -1.024 37.487 38.460 0.085 0.000 0.990 26 Y HN 0.034 nan 8.280 nan 0.000 0.537 27 A N -0.188 122.756 122.820 0.207 0.000 1.902 27 A HA -0.123 4.197 4.320 0.000 0.000 0.217 27 A C 2.521 180.175 177.584 0.118 0.000 1.181 27 A CA 1.798 53.913 52.037 0.129 0.000 0.623 27 A CB -1.128 17.925 19.000 0.090 0.000 0.818 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 V N 0.688 120.673 119.914 0.118 0.000 2.392 28 V HA -0.288 3.832 4.120 0.000 0.000 0.249 28 V C 2.517 178.672 176.094 0.102 0.000 1.059 28 V CA 2.213 64.576 62.300 0.105 0.000 1.051 28 V CB -0.649 31.234 31.823 0.099 0.000 0.658 28 V HN 0.443 nan 8.190 nan 0.000 0.455 29 K N 0.484 120.955 120.400 0.118 0.000 2.063 29 K HA -0.137 4.183 4.320 0.000 0.000 0.208 29 K C 2.285 178.926 176.600 0.070 0.000 1.048 29 K CA 1.696 58.036 56.287 0.088 0.000 0.928 29 K CB -0.867 31.681 32.500 0.079 0.000 0.713 29 K HN 0.512 nan 8.250 nan 0.000 0.442 30 A N 1.027 123.892 122.820 0.076 0.000 1.972 30 A HA -0.101 4.219 4.320 0.000 0.000 0.219 30 A C 2.514 180.140 177.584 0.070 0.000 1.169 30 A CA 1.437 53.512 52.037 0.064 0.000 0.635 30 A CB -0.513 18.525 19.000 0.064 0.000 0.810 30 A HN 0.064 nan 8.150 nan 0.000 0.446 31 V N 0.355 120.317 119.914 0.081 0.000 2.270 31 V HA -0.263 3.857 4.120 0.000 0.000 0.245 31 V C 2.307 178.447 176.094 0.076 0.000 1.043 31 V CA 2.165 64.517 62.300 0.087 0.000 1.014 31 V CB -1.025 30.854 31.823 0.093 0.000 0.645 31 V HN 0.655 nan 8.190 nan 0.000 0.447 32 E N 0.489 120.731 120.200 0.069 0.000 2.209 32 E HA -0.246 4.104 4.350 0.000 0.000 0.196 32 E C 1.873 178.501 176.600 0.046 0.000 0.993 32 E CA 1.160 57.594 56.400 0.057 0.000 0.819 32 E CB -0.334 29.399 29.700 0.055 0.000 0.745 32 E HN 0.571 nan 8.360 nan 0.000 0.477 33 N N 0.983 119.711 118.700 0.047 0.000 2.461 33 N HA -0.035 4.705 4.740 0.000 0.000 0.188 33 N C 0.434 175.969 175.510 0.042 0.000 1.134 33 N CA 0.169 53.242 53.050 0.037 0.000 0.878 33 N CB 0.324 38.831 38.487 0.033 0.000 0.972 33 N HN 0.037 nan 8.380 nan 0.000 0.456 34 G N -0.545 108.288 108.800 0.055 0.000 2.522 34 G HA2 0.219 4.179 3.960 0.000 0.000 0.304 34 G HA3 0.219 4.179 3.960 0.000 0.000 0.304 34 G C -0.265 174.668 174.900 0.054 0.000 1.210 34 G CA -0.266 44.872 45.100 0.064 0.000 0.960 34 G HN 0.047 nan 8.290 nan 0.000 0.497 35 T N -0.439 114.150 114.554 0.059 0.000 2.856 35 T HA 0.258 4.608 4.350 0.000 0.000 0.329 35 T C 0.831 175.554 174.700 0.038 0.000 1.094 35 T CA 0.608 62.735 62.100 0.045 0.000 1.112 35 T CB 0.577 69.477 68.868 0.053 0.000 1.009 35 T HN 0.583 nan 8.240 nan 0.000 0.550 36 T N 1.698 116.261 114.554 0.015 0.000 2.845 36 T HA 0.550 4.900 4.350 0.000 0.000 0.288 36 T C -0.464 174.248 174.700 0.021 0.000 0.980 36 T CA -0.652 61.455 62.100 0.012 0.000 1.071 36 T CB 0.148 69.008 68.868 -0.013 0.000 0.941 36 T HN 0.700 nan 8.240 nan 0.000 0.487 37 S N 4.561 120.282 115.700 0.035 0.000 2.556 37 S HA 0.810 5.280 4.470 0.000 0.000 0.271 37 S C -0.746 173.887 174.600 0.055 0.000 1.135 37 S CA -0.967 57.263 58.200 0.049 0.000 0.858 37 S CB 1.162 64.392 63.200 0.050 0.000 1.114 37 S HN 0.994 nan 8.310 nan 0.000 0.468 38 I N -1.981 118.632 120.570 0.072 0.000 3.191 38 I HA 0.999 5.169 4.170 0.000 0.000 0.313 38 I C -0.358 175.806 176.117 0.078 0.000 1.193 38 I CA -1.241 60.093 61.300 0.057 0.000 0.968 38 I CB 1.911 39.931 38.000 0.034 0.000 1.262 38 I HN 0.932 nan 8.210 nan 0.000 0.456 39 G N 2.641 111.446 108.800 0.009 0.000 2.719 39 G HA2 0.729 4.689 3.960 0.000 0.000 0.298 39 G HA3 0.729 4.689 3.960 0.000 0.000 0.298 39 G C -1.474 173.350 174.900 -0.126 0.000 1.433 39 G CA -0.590 44.456 45.100 -0.091 0.000 1.034 39 G HN 0.598 nan 8.290 nan 0.000 0.517 40 I N 1.436 121.889 120.570 -0.195 0.000 2.436 40 I HA 0.367 4.537 4.170 0.000 0.000 0.289 40 I C 0.009 176.029 176.117 -0.161 0.000 1.010 40 I CA -0.844 60.380 61.300 -0.127 0.000 1.098 40 I CB 2.464 40.413 38.000 -0.085 0.000 1.266 40 I HN 0.314 nan 8.210 nan 0.000 0.434 41 K N 6.814 127.147 120.400 -0.112 0.000 2.267 41 K HA 0.397 4.717 4.320 0.000 0.000 0.282 41 K C -0.156 176.394 176.600 -0.083 0.000 1.078 41 K CA -0.507 55.713 56.287 -0.111 0.000 0.903 41 K CB 0.721 33.165 32.500 -0.095 0.000 1.111 41 K HN 0.882 nan 8.250 nan 0.000 0.475 42 C N 1.795 121.048 119.300 -0.078 0.000 2.534 42 C HA 0.300 4.760 4.460 0.000 0.000 0.398 42 C C 1.675 176.630 174.990 -0.058 0.000 1.609 42 C CA -0.442 58.543 59.018 -0.054 0.000 1.916 42 C CB -0.138 27.584 27.740 -0.029 0.000 1.954 42 C HN 0.999 nan 8.230 nan 0.000 0.508 43 N N 0.406 119.078 118.700 -0.047 0.000 2.520 43 N HA -0.086 4.654 4.740 0.000 0.000 0.185 43 N C 0.132 175.608 175.510 -0.057 0.000 1.068 43 N CA 1.216 54.236 53.050 -0.050 0.000 0.911 43 N CB -0.284 38.180 38.487 -0.039 0.000 0.961 43 N HN 0.911 nan 8.380 nan 0.000 0.446 44 D N -1.372 118.991 120.400 -0.061 0.000 2.969 44 D HA 0.235 4.875 4.640 0.000 0.000 0.317 44 D C 0.157 176.412 176.300 -0.075 0.000 1.650 44 D CA -0.358 53.602 54.000 -0.067 0.000 0.789 44 D CB 0.280 41.040 40.800 -0.066 0.000 1.277 44 D HN 0.271 nan 8.370 nan 0.000 0.463 45 G N -0.675 108.083 108.800 -0.071 0.000 2.336 45 G HA2 0.530 4.490 3.960 0.000 0.000 0.286 45 G HA3 0.530 4.490 3.960 0.000 0.000 0.286 45 G C -1.607 173.250 174.900 -0.072 0.000 1.269 45 G CA -0.038 45.024 45.100 -0.064 0.000 0.873 45 G HN 0.824 nan 8.290 nan 0.000 0.494 46 V N -2.981 116.884 119.914 -0.082 0.000 3.049 46 V HA 0.923 5.043 4.120 0.000 0.000 0.309 46 V C -0.829 175.092 176.094 -0.288 0.000 1.148 46 V CA -1.050 61.119 62.300 -0.220 0.000 0.990 46 V CB 1.510 33.149 31.823 -0.306 0.000 1.039 46 V HN 1.149 nan 8.190 nan 0.000 0.430 47 V N 2.743 122.395 119.914 -0.437 0.000 2.656 47 V HA 0.667 4.787 4.120 0.000 0.000 0.307 47 V C -0.955 174.802 176.094 -0.563 0.000 1.051 47 V CA -0.249 61.859 62.300 -0.321 0.000 0.893 47 V CB 1.660 33.422 31.823 -0.100 0.000 0.999 47 V HN 0.806 nan 8.190 nan 0.000 0.426 48 F N 2.447 122.423 119.950 0.042 0.000 2.508 48 F HA 0.889 5.416 4.527 0.000 0.000 0.325 48 F C 0.369 176.176 175.800 0.011 0.000 1.090 48 F CA -0.536 57.480 58.000 0.026 0.000 0.945 48 F CB 2.163 41.186 39.000 0.039 0.000 1.156 48 F HN 0.620 nan 8.300 nan 0.000 0.463 49 A N 1.827 124.757 122.820 0.184 0.000 2.572 49 A HA 0.887 5.207 4.320 0.000 0.000 0.295 49 A C -1.856 175.796 177.584 0.112 0.000 1.072 49 A CA -0.861 51.252 52.037 0.126 0.000 0.691 49 A CB 2.081 21.134 19.000 0.090 0.000 1.291 49 A HN 0.775 nan 8.150 nan 0.000 0.404 50 V N 0.464 120.439 119.914 0.101 0.000 3.077 50 V HA 0.505 4.625 4.120 0.000 0.000 0.299 50 V C -0.882 175.263 176.094 0.086 0.000 1.276 50 V CA -0.511 61.834 62.300 0.075 0.000 0.993 50 V CB 1.931 33.785 31.823 0.052 0.000 1.076 50 V HN 1.094 nan 8.190 nan 0.000 0.434 51 E N 4.223 124.453 120.200 0.050 0.000 2.289 51 E HA 0.383 4.733 4.350 0.000 0.000 0.278 51 E C -0.883 175.776 176.600 0.098 0.000 1.032 51 E CA -0.462 55.969 56.400 0.051 0.000 0.854 51 E CB 0.905 30.553 29.700 -0.086 0.000 1.046 51 E HN 0.562 nan 8.360 nan 0.000 0.409 52 K N 5.332 125.832 120.400 0.167 0.000 2.521 52 K HA 0.296 4.616 4.320 0.000 0.000 0.248 52 K C -0.601 176.078 176.600 0.133 0.000 0.978 52 K CA -0.465 55.890 56.287 0.114 0.000 0.947 52 K CB 1.030 33.576 32.500 0.077 0.000 1.165 52 K HN 0.512 nan 8.250 nan 0.000 0.445 53 L N 4.722 126.016 121.223 0.119 0.000 2.477 53 L HA 0.138 4.478 4.340 0.000 0.000 0.272 53 L C 0.385 177.309 176.870 0.089 0.000 1.157 53 L CA -0.029 54.888 54.840 0.129 0.000 0.889 53 L CB 0.106 42.232 42.059 0.112 0.000 1.158 53 L HN 0.504 nan 8.230 nan 0.000 0.473 54 I N 3.885 124.505 120.570 0.083 0.000 2.278 54 I HA -0.030 4.140 4.170 0.000 0.000 0.300 54 I C 1.411 177.558 176.117 0.050 0.000 1.174 54 I CA -0.022 61.306 61.300 0.046 0.000 1.347 54 I CB 0.466 38.478 38.000 0.020 0.000 1.473 54 I HN 0.692 nan 8.210 nan 0.000 0.595 55 T N 2.384 116.965 114.554 0.045 0.000 2.897 55 T HA -0.109 4.241 4.350 0.000 0.000 0.271 55 T C 0.744 175.463 174.700 0.031 0.000 1.084 55 T CA 1.308 63.432 62.100 0.040 0.000 1.123 55 T CB -0.103 68.786 68.868 0.035 0.000 0.865 55 T HN 0.716 nan 8.240 nan 0.000 0.496 56 S N -1.203 114.512 115.700 0.025 0.000 2.586 56 S HA 0.298 4.768 4.470 0.000 0.000 0.277 56 S C 0.072 174.679 174.600 0.012 0.000 1.131 56 S CA -0.936 57.275 58.200 0.019 0.000 0.848 56 S CB 1.089 64.299 63.200 0.016 0.000 1.091 56 S HN -0.175 nan 8.310 nan 0.000 0.453 57 K N 1.434 121.840 120.400 0.009 0.000 2.218 57 K HA -0.018 4.302 4.320 0.000 0.000 0.205 57 K C 1.728 178.330 176.600 0.002 0.000 1.046 57 K CA 1.403 57.692 56.287 0.003 0.000 0.933 57 K CB -0.771 31.731 32.500 0.003 0.000 0.728 57 K HN 0.686 nan 8.250 nan 0.000 0.454 58 L N 0.531 121.757 121.223 0.005 0.000 2.265 58 L HA -0.135 4.205 4.340 0.000 0.000 0.215 58 L C 0.532 177.404 176.870 0.003 0.000 1.117 58 L CA 0.067 54.910 54.840 0.004 0.000 0.782 58 L CB -0.337 41.726 42.059 0.006 0.000 0.914 58 L HN 0.010 nan 8.230 nan 0.000 0.441 59 L N 0.470 121.696 121.223 0.004 0.000 2.477 59 L HA 0.030 4.370 4.340 0.000 0.000 0.272 59 L C 0.129 176.997 176.870 -0.003 0.000 1.157 59 L CA 0.477 55.319 54.840 0.003 0.000 0.889 59 L CB 0.584 42.647 42.059 0.007 0.000 1.158 59 L HN -0.224 nan 8.230 nan 0.000 0.473 60 V N 7.023 126.934 119.914 -0.005 0.000 2.540 60 V HA 0.054 4.174 4.120 0.000 0.000 0.297 60 V C -1.743 174.342 176.094 -0.015 0.000 1.024 60 V CA -1.121 61.172 62.300 -0.010 0.000 1.105 60 V CB 0.087 31.904 31.823 -0.010 0.000 0.938 60 V HN 0.680 nan 8.190 nan 0.000 0.482 61 P HA 0.127 nan 4.420 nan 0.000 0.269 61 P C 0.312 177.594 177.300 -0.030 0.000 1.209 61 P CA 0.024 63.107 63.100 -0.027 0.000 0.776 61 P CB 0.349 32.031 31.700 -0.031 0.000 0.876 62 Q N -0.469 119.311 119.800 -0.033 0.000 2.284 62 Q HA -0.256 4.084 4.340 0.000 0.000 0.205 62 Q C 1.029 177.000 176.000 -0.048 0.000 0.682 62 Q CA 1.428 57.208 55.803 -0.039 0.000 1.401 62 Q CB -1.372 27.342 28.738 -0.041 0.000 1.643 62 Q HN 0.548 nan 8.270 nan 0.000 0.717 63 K N 0.680 121.059 120.400 -0.036 0.000 2.056 63 K HA 0.111 4.431 4.320 0.000 0.000 0.205 63 K C 0.788 177.368 176.600 -0.034 0.000 1.035 63 K CA 0.345 56.609 56.287 -0.038 0.000 0.955 63 K CB -0.140 32.345 32.500 -0.025 0.000 0.769 63 K HN 0.298 nan 8.250 nan 0.000 0.447 64 N N 3.115 121.807 118.700 -0.015 0.000 2.814 64 N HA -0.014 4.726 4.740 0.000 0.000 0.304 64 N C -0.462 175.048 175.510 -0.001 0.000 1.211 64 N CA 0.150 53.199 53.050 -0.001 0.000 1.158 64 N CB -0.070 38.426 38.487 0.014 0.000 1.458 64 N HN -0.107 nan 8.380 nan 0.000 0.519 65 V N 1.898 121.797 119.914 -0.024 0.000 2.540 65 V HA -0.069 4.051 4.120 0.000 0.000 0.297 65 V C 1.551 177.660 176.094 0.025 0.000 1.024 65 V CA 0.410 62.695 62.300 -0.025 0.000 1.105 65 V CB 0.821 32.569 31.823 -0.124 0.000 0.938 65 V HN 0.431 nan 8.190 nan 0.000 0.482 66 K N 3.729 124.157 120.400 0.047 0.000 2.141 66 K HA 0.280 4.600 4.320 0.000 0.000 0.202 66 K C 0.546 177.120 176.600 -0.044 0.000 1.045 66 K CA 0.408 56.693 56.287 -0.004 0.000 0.971 66 K CB 0.189 32.666 32.500 -0.037 0.000 0.795 66 K HN 0.515 nan 8.250 nan 0.000 0.459 67 I N 2.654 123.274 120.570 0.084 0.000 2.648 67 I HA -0.074 4.096 4.170 0.000 0.000 0.284 67 I C 0.080 176.287 176.117 0.150 0.000 1.153 67 I CA 0.444 61.775 61.300 0.052 0.000 1.426 67 I CB 0.502 38.573 38.000 0.118 0.000 1.381 67 I HN 0.172 nan 8.210 nan 0.000 0.571 68 Q N 4.391 124.165 119.800 -0.042 0.000 2.348 68 Q HA 0.590 4.930 4.340 0.000 0.000 0.271 68 Q C -1.041 174.817 176.000 -0.237 0.000 1.067 68 Q CA -0.792 54.999 55.803 -0.019 0.000 0.839 68 Q CB 3.323 32.075 28.738 0.023 0.000 1.354 68 Q HN 0.505 nan 8.270 nan 0.000 0.447 69 V N 1.884 121.676 119.914 -0.203 0.000 2.713 69 V HA 0.557 4.677 4.120 0.000 0.000 0.307 69 V C -1.047 174.899 176.094 -0.247 0.000 1.052 69 V CA -0.468 61.603 62.300 -0.381 0.000 0.967 69 V CB 1.835 33.529 31.823 -0.214 0.000 1.019 69 V HN 0.549 nan 8.190 nan 0.000 0.459 70 V N 6.069 125.783 119.914 -0.333 0.000 2.487 70 V HA 0.461 4.581 4.120 0.000 0.000 0.298 70 V C 0.158 176.076 176.094 -0.294 0.000 1.028 70 V CA 0.427 62.539 62.300 -0.314 0.000 0.860 70 V CB 0.904 32.424 31.823 -0.505 0.000 0.991 70 V HN 1.230 nan 8.190 nan 0.000 0.427 71 D N 3.470 123.784 120.400 -0.145 0.000 3.639 71 D HA -0.265 4.375 4.640 0.000 0.000 0.162 71 D C 1.145 177.453 176.300 0.012 0.000 1.054 71 D CA 2.090 56.072 54.000 -0.031 0.000 1.085 71 D CB -0.187 40.639 40.800 0.044 0.000 0.547 71 D HN 0.609 nan 8.370 nan 0.000 0.595 72 R N -1.651 118.924 120.500 0.126 0.000 2.469 72 R HA 0.204 4.544 4.340 0.000 0.000 0.250 72 R C 0.693 177.098 176.300 0.175 0.000 0.909 72 R CA 0.632 56.804 56.100 0.121 0.000 1.050 72 R CB 0.416 30.774 30.300 0.096 0.000 1.256 72 R HN 0.528 nan 8.270 nan 0.000 0.550 73 H N -1.384 117.660 119.070 -0.042 0.000 2.893 73 H HA 0.344 4.900 4.556 0.000 0.000 0.270 73 H C 0.119 175.434 175.328 -0.021 0.000 1.095 73 H CA -0.244 55.798 56.048 -0.010 0.000 1.186 73 H CB 0.435 30.184 29.762 -0.022 0.000 1.562 73 H HN -0.012 nan 8.280 nan 0.000 0.536 74 I N 1.242 121.530 120.570 -0.469 0.000 2.530 74 I HA 0.526 4.696 4.170 0.000 0.000 0.297 74 I C 0.198 176.038 176.117 -0.463 0.000 1.011 74 I CA -1.104 59.906 61.300 -0.483 0.000 1.107 74 I CB 2.383 39.867 38.000 -0.860 0.000 1.285 74 I HN 0.198 nan 8.210 nan 0.000 0.436 75 G N 4.082 112.655 108.800 -0.379 0.000 2.452 75 G HA2 0.617 4.577 3.960 0.000 0.000 0.324 75 G HA3 0.617 4.577 3.960 0.000 0.000 0.324 75 G C -1.404 173.007 174.900 -0.816 0.000 1.214 75 G CA -0.266 44.352 45.100 -0.804 0.000 0.947 75 G HN 0.647 nan 8.290 nan 0.000 0.478 76 C N 0.943 119.861 119.300 -0.637 0.000 2.547 76 C HA 0.795 5.255 4.460 0.000 0.000 0.313 76 C C -0.221 174.578 174.990 -0.318 0.000 1.191 76 C CA -0.669 58.158 59.018 -0.318 0.000 1.474 76 C CB 0.916 28.616 27.740 -0.066 0.000 2.081 76 C HN 0.644 nan 8.230 nan 0.000 0.476 77 V N 4.315 124.103 119.914 -0.211 0.000 2.971 77 V HA 0.879 4.999 4.120 0.000 0.000 0.309 77 V C -1.792 174.233 176.094 -0.115 0.000 1.130 77 V CA -0.335 61.797 62.300 -0.280 0.000 0.964 77 V CB 2.215 33.972 31.823 -0.109 0.000 1.029 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 Y N 1.697 122.032 120.300 0.059 0.000 2.625 78 Y HA 0.871 5.421 4.550 -0.000 0.000 0.338 78 Y C -0.575 175.365 175.900 0.067 0.000 1.123 78 Y CA -1.298 56.842 58.100 0.066 0.000 1.046 78 Y CB 1.489 39.983 38.460 0.057 0.000 1.299 78 Y HN 0.403 nan 8.280 nan 0.000 0.464 79 S N 0.458 116.329 115.700 0.286 0.000 2.513 79 S HA 0.888 5.358 4.470 0.000 0.000 0.299 79 S C 0.176 174.892 174.600 0.193 0.000 1.087 79 S CA -0.114 58.204 58.200 0.198 0.000 1.012 79 S CB 1.357 64.630 63.200 0.123 0.000 1.044 79 S HN 1.658 nan 8.310 nan 0.000 0.485 80 G N 1.443 110.341 108.800 0.163 0.000 2.250 80 G HA2 -0.064 3.896 3.960 0.000 0.000 0.189 80 G HA3 -0.064 3.896 3.960 0.000 0.000 0.189 80 G C -1.491 173.481 174.900 0.120 0.000 1.298 80 G CA -1.074 44.100 45.100 0.125 0.000 1.246 80 G HN 0.663 nan 8.290 nan 0.000 0.513 81 L N 2.521 123.798 121.223 0.090 0.000 2.407 81 L HA 0.223 4.563 4.340 0.000 0.000 0.282 81 L C 1.947 178.859 176.870 0.069 0.000 1.110 81 L CA -0.906 53.975 54.840 0.069 0.000 0.863 81 L CB 0.499 42.582 42.059 0.039 0.000 1.207 81 L HN 0.424 nan 8.230 nan 0.000 0.454 82 I N 4.433 125.074 120.570 0.119 0.000 2.118 82 I HA -0.161 4.009 4.170 0.000 0.000 0.241 82 I C -0.066 176.097 176.117 0.077 0.000 1.070 82 I CA 1.451 62.858 61.300 0.179 0.000 1.327 82 I CB -2.043 36.079 38.000 0.203 0.000 1.034 82 I HN 0.466 nan 8.210 nan 0.000 0.405 83 P HA -0.127 nan 4.420 nan 0.000 0.218 83 P C 1.117 178.437 177.300 0.033 0.000 1.148 83 P CA 1.399 64.525 63.100 0.044 0.000 0.822 83 P CB 0.020 31.736 31.700 0.027 0.000 0.784 84 D N -1.157 119.251 120.400 0.013 0.000 2.144 84 D HA -0.081 4.559 4.640 0.000 0.000 0.200 84 D C 2.228 178.545 176.300 0.028 0.000 0.978 84 D CA 1.519 55.569 54.000 0.084 0.000 0.833 84 D CB -1.042 39.807 40.800 0.083 0.000 0.961 84 D HN 0.105 nan 8.370 nan 0.000 0.470 85 G N 0.507 109.090 108.800 -0.360 0.000 2.433 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 1.685 176.233 174.900 -0.586 0.000 1.186 85 G CA 0.387 44.815 45.100 -1.121 0.000 0.779 85 G HN 0.197 nan 8.290 nan 0.000 0.543 86 R N -0.608 119.780 120.500 -0.187 0.000 2.083 86 R HA -0.150 4.190 4.340 0.000 0.000 0.237 86 R C 2.351 178.686 176.300 0.058 0.000 1.137 86 R CA 1.597 57.727 56.100 0.051 0.000 0.951 86 R CB -0.630 29.737 30.300 0.113 0.000 0.851 86 R HN 0.537 nan 8.270 nan 0.000 0.434 87 H N 0.902 119.980 119.070 0.014 0.000 2.319 87 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 87 H C 1.834 177.212 175.328 0.083 0.000 1.097 87 H CA 1.844 57.949 56.048 0.095 0.000 1.285 87 H CB -0.267 29.608 29.762 0.188 0.000 1.368 87 H HN 0.093 nan 8.280 nan 0.000 0.495 88 L N -0.232 120.933 121.223 -0.096 0.000 2.093 88 L HA -0.079 4.261 4.340 0.000 0.000 0.208 88 L C 2.329 179.018 176.870 -0.302 0.000 1.085 88 L CA 1.207 55.846 54.840 -0.335 0.000 0.755 88 L CB -0.646 41.118 42.059 -0.492 0.000 0.904 88 L HN 0.248 nan 8.230 nan 0.000 0.435 89 V N -0.108 119.708 119.914 -0.165 0.000 2.427 89 V HA -0.267 3.853 4.120 0.000 0.000 0.248 89 V C 2.200 178.234 176.094 -0.100 0.000 1.051 89 V CA 2.017 64.266 62.300 -0.085 0.000 1.048 89 V CB -0.833 31.008 31.823 0.030 0.000 0.666 89 V HN 0.556 nan 8.190 nan 0.000 0.456 90 N N -0.016 118.624 118.700 -0.099 0.000 2.104 90 N HA -0.247 4.493 4.740 0.000 0.000 0.190 90 N C 2.028 177.436 175.510 -0.170 0.000 1.024 90 N CA 1.273 54.270 53.050 -0.089 0.000 0.853 90 N CB -0.150 38.316 38.487 -0.035 0.000 1.008 90 N HN 0.252 nan 8.380 nan 0.000 0.424 91 R N 1.030 121.340 120.500 -0.318 0.000 2.075 91 R HA -0.019 4.321 4.340 0.000 0.000 0.232 91 R C 2.106 178.185 176.300 -0.368 0.000 1.126 91 R CA 1.585 57.396 56.100 -0.482 0.000 0.963 91 R CB -0.968 28.746 30.300 -0.978 0.000 0.858 91 R HN 0.215 nan 8.270 nan 0.000 0.435 92 G N 0.008 108.633 108.800 -0.290 0.000 2.422 92 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 92 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 92 G C 1.427 176.364 174.900 0.062 0.000 1.146 92 G CA 0.704 45.754 45.100 -0.083 0.000 0.769 92 G HN 0.338 nan 8.290 nan 0.000 0.547 93 R N 0.360 120.843 120.500 -0.028 0.000 2.081 93 R HA -0.017 4.323 4.340 0.000 0.000 0.235 93 R C 2.565 178.850 176.300 -0.024 0.000 1.131 93 R CA 1.456 57.538 56.100 -0.031 0.000 0.960 93 R CB -0.233 30.042 30.300 -0.041 0.000 0.856 93 R HN 0.477 nan 8.270 nan 0.000 0.436 94 E N 0.251 120.417 120.200 -0.056 0.000 2.047 94 E HA -0.203 4.147 4.350 0.000 0.000 0.191 94 E C 1.891 178.475 176.600 -0.027 0.000 0.987 94 E CA 0.907 57.279 56.400 -0.048 0.000 0.799 94 E CB 0.010 29.661 29.700 -0.082 0.000 0.752 94 E HN 0.159 nan 8.360 nan 0.000 0.449 95 E N 0.886 121.055 120.200 -0.053 0.000 2.070 95 E HA -0.196 4.154 4.350 0.000 0.000 0.197 95 E C 1.880 178.537 176.600 0.095 0.000 1.004 95 E CA 1.534 57.924 56.400 -0.015 0.000 0.805 95 E CB -0.294 29.341 29.700 -0.107 0.000 0.744 95 E HN 0.272 nan 8.360 nan 0.000 0.451 96 A N 0.288 123.172 122.820 0.107 0.000 1.930 96 A HA 0.014 4.334 4.320 0.000 0.000 0.217 96 A C 2.356 180.022 177.584 0.136 0.000 1.175 96 A CA 1.879 53.984 52.037 0.113 0.000 0.627 96 A CB -0.791 18.213 19.000 0.006 0.000 0.815 96 A HN 0.322 nan 8.150 nan 0.000 0.443 97 A N 0.440 123.306 122.820 0.077 0.000 1.858 97 A HA -0.127 4.193 4.320 0.000 0.000 0.216 97 A C 2.574 180.197 177.584 0.065 0.000 1.190 97 A CA 2.530 54.603 52.037 0.060 0.000 0.617 97 A CB -1.135 17.878 19.000 0.023 0.000 0.827 97 A HN 1.044 nan 8.150 nan 0.000 0.443 98 S N -1.181 114.551 115.700 0.053 0.000 2.382 98 S HA -0.205 4.266 4.470 0.000 0.000 0.228 98 S C 1.868 176.470 174.600 0.004 0.000 1.027 98 S CA 1.614 59.820 58.200 0.010 0.000 0.991 98 S CB -0.732 62.468 63.200 -0.000 0.000 0.823 98 S HN 0.545 nan 8.310 nan 0.000 0.469 99 F N 2.732 122.668 119.950 -0.023 0.000 2.102 99 F HA 0.030 4.557 4.527 0.000 0.000 0.298 99 F C 2.461 178.276 175.800 0.025 0.000 1.105 99 F CA 1.932 59.952 58.000 0.033 0.000 1.239 99 F CB -0.457 38.629 39.000 0.144 0.000 0.991 99 F HN 0.214 nan 8.300 nan 0.000 0.474 100 K N 0.624 121.226 120.400 0.337 0.000 2.097 100 K HA -0.235 4.085 4.320 0.000 0.000 0.205 100 K C 2.352 178.966 176.600 0.024 0.000 1.050 100 K CA 1.482 57.899 56.287 0.217 0.000 0.938 100 K CB -0.300 32.304 32.500 0.173 0.000 0.718 100 K HN 0.260 nan 8.250 nan 0.000 0.442 101 K N 0.488 120.871 120.400 -0.029 0.000 2.103 101 K HA -0.178 4.142 4.320 0.000 0.000 0.207 101 K C 2.057 178.557 176.600 -0.167 0.000 1.048 101 K CA 1.387 57.626 56.287 -0.080 0.000 0.930 101 K CB -0.036 32.419 32.500 -0.075 0.000 0.716 101 K HN 0.165 nan 8.250 nan 0.000 0.444 102 L N -0.457 120.561 121.223 -0.341 0.000 2.298 102 L HA 0.037 4.377 4.340 0.000 0.000 0.209 102 L C 1.114 177.693 176.870 -0.486 0.000 1.084 102 L CA 1.183 55.717 54.840 -0.510 0.000 0.816 102 L CB 0.056 41.615 42.059 -0.834 0.000 0.967 102 L HN 0.115 nan 8.230 nan 0.000 0.460 103 Y N -0.990 119.159 120.300 -0.251 0.000 2.449 103 Y HA 0.229 4.779 4.550 0.000 0.000 0.254 103 Y C 1.824 177.668 175.900 -0.093 0.000 1.140 103 Y CA -0.074 57.880 58.100 -0.243 0.000 1.272 103 Y CB 0.067 38.209 38.460 -0.529 0.000 1.114 103 Y HN 0.144 nan 8.280 nan 0.000 0.525 104 K N -0.028 120.411 120.400 0.064 0.000 4.998 104 K HA -0.260 4.060 4.320 0.000 0.000 0.444 104 K C 0.514 177.179 176.600 0.108 0.000 0.393 104 K CA 2.016 58.343 56.287 0.067 0.000 1.908 104 K CB -1.868 30.661 32.500 0.049 0.000 0.757 104 K HN 0.300 nan 8.250 nan 0.000 0.588 105 T N 3.452 118.101 114.554 0.159 0.000 2.888 105 T HA 0.344 4.694 4.350 0.000 0.000 0.301 105 T C -2.514 172.327 174.700 0.235 0.000 1.001 105 T CA -1.315 60.883 62.100 0.164 0.000 1.147 105 T CB 0.658 69.631 68.868 0.176 0.000 0.931 105 T HN 0.260 nan 8.240 nan 0.000 0.541 106 P HA 0.125 nan 4.420 nan 0.000 0.268 106 P C 0.393 177.688 177.300 -0.009 0.000 1.205 106 P CA -0.371 62.721 63.100 -0.012 0.000 0.771 106 P CB 0.348 31.857 31.700 -0.318 0.000 0.858 107 I N 4.795 125.338 120.570 -0.044 0.000 2.828 107 I HA -0.046 4.124 4.170 0.000 0.000 0.292 107 I C -1.988 174.025 176.117 -0.174 0.000 1.206 107 I CA -1.465 59.541 61.300 -0.490 0.000 1.420 107 I CB 0.185 37.841 38.000 -0.573 0.000 1.368 107 I HN 0.227 nan 8.210 nan 0.000 0.556 108 P HA 0.003 nan 4.420 nan 0.000 0.268 108 P C 0.803 178.053 177.300 -0.083 0.000 1.204 108 P CA -0.291 62.753 63.100 -0.094 0.000 0.768 108 P CB 0.490 32.137 31.700 -0.089 0.000 0.842 109 I N 4.938 125.484 120.570 -0.039 0.000 2.151 109 I HA -0.176 3.994 4.170 0.000 0.000 0.243 109 I C -0.768 175.353 176.117 0.007 0.000 1.080 109 I CA 2.052 63.378 61.300 0.043 0.000 1.339 109 I CB -2.920 35.164 38.000 0.141 0.000 1.039 109 I HN 0.374 nan 8.210 nan 0.000 0.409 110 P HA -0.095 nan 4.420 nan 0.000 0.215 110 P C 1.776 178.999 177.300 -0.129 0.000 1.153 110 P CA 2.036 65.091 63.100 -0.075 0.000 0.853 110 P CB 0.002 31.709 31.700 0.012 0.000 0.788 111 A N -1.128 121.632 122.820 -0.101 0.000 1.902 111 A HA -0.202 4.119 4.320 0.000 0.000 0.217 111 A C 2.100 179.597 177.584 -0.145 0.000 1.181 111 A CA 1.344 53.317 52.037 -0.107 0.000 0.623 111 A CB -1.848 17.055 19.000 -0.162 0.000 0.818 111 A HN 0.154 nan 8.150 nan 0.000 0.443 112 F N 1.069 120.835 119.950 -0.307 0.000 2.171 112 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 112 F C 2.448 177.995 175.800 -0.422 0.000 1.090 112 F CA 0.913 58.709 58.000 -0.340 0.000 1.293 112 F CB -0.455 38.361 39.000 -0.307 0.000 1.013 112 F HN 0.246 nan 8.300 nan 0.000 0.486 113 A N -0.190 122.372 122.820 -0.430 0.000 1.877 113 A HA -0.264 4.056 4.320 0.000 0.000 0.216 113 A C 1.933 178.979 177.584 -0.897 0.000 1.186 113 A CA 2.132 53.713 52.037 -0.759 0.000 0.620 113 A CB -1.288 17.005 19.000 -1.178 0.000 0.822 113 A HN 0.485 nan 8.150 nan 0.000 0.443 114 D N -1.349 118.753 120.400 -0.496 0.000 2.178 114 D HA -0.115 4.525 4.640 0.000 0.000 0.202 114 D C 2.204 178.370 176.300 -0.224 0.000 0.974 114 D CA 0.780 54.660 54.000 -0.201 0.000 0.841 114 D CB 0.048 40.850 40.800 0.004 0.000 0.953 114 D HN 0.157 nan 8.370 nan 0.000 0.478 115 R N 0.095 120.403 120.500 -0.319 0.000 2.080 115 R HA -0.083 4.257 4.340 0.000 0.000 0.236 115 R C 2.461 178.534 176.300 -0.378 0.000 1.137 115 R CA 0.731 56.654 56.100 -0.295 0.000 0.943 115 R CB -1.064 29.038 30.300 -0.330 0.000 0.846 115 R HN 0.358 nan 8.270 nan 0.000 0.431 116 L N -0.438 120.383 121.223 -0.669 0.000 2.083 116 L HA -0.100 4.240 4.340 0.000 0.000 0.209 116 L C 2.505 179.171 176.870 -0.339 0.000 1.083 116 L CA 1.505 55.967 54.840 -0.630 0.000 0.752 116 L CB -1.007 40.455 42.059 -0.994 0.000 0.899 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 G N -0.773 107.847 108.800 -0.300 0.000 2.433 117 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 117 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 117 G C 1.488 176.405 174.900 0.027 0.000 1.186 117 G CA 0.223 45.321 45.100 -0.004 0.000 0.779 117 G HN 0.277 nan 8.290 nan 0.000 0.543 118 Q N -0.541 119.271 119.800 0.019 0.000 2.124 118 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 118 Q C 2.207 178.267 176.000 0.099 0.000 0.977 118 Q CA 1.191 57.024 55.803 0.050 0.000 0.850 118 Q CB -0.537 28.228 28.738 0.045 0.000 0.901 118 Q HN 0.648 nan 8.270 nan 0.000 0.429 119 Y N 1.176 121.435 120.300 -0.068 0.000 2.133 119 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 119 Y C 2.291 178.237 175.900 0.075 0.000 1.134 119 Y CA 1.118 59.212 58.100 -0.010 0.000 1.133 119 Y CB -0.326 38.043 38.460 -0.151 0.000 0.987 119 Y HN -0.161 nan 8.280 nan 0.000 0.502 120 V N 0.914 120.783 119.914 -0.076 0.000 2.407 120 V HA -0.286 3.834 4.120 0.000 0.000 0.248 120 V C 2.464 178.586 176.094 0.045 0.000 1.055 120 V CA 2.198 64.417 62.300 -0.135 0.000 1.049 120 V CB -0.712 30.985 31.823 -0.210 0.000 0.662 120 V HN 0.460 nan 8.190 nan 0.000 0.455 121 Q N 0.335 120.153 119.800 0.029 0.000 2.167 121 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 121 Q C 2.236 178.240 176.000 0.007 0.000 0.970 121 Q CA 1.899 57.711 55.803 0.014 0.000 0.855 121 Q CB -0.240 28.496 28.738 -0.003 0.000 0.911 121 Q HN 0.612 nan 8.270 nan 0.000 0.438 122 A N 0.027 122.877 122.820 0.049 0.000 2.019 122 A HA -0.173 4.147 4.320 0.000 0.000 0.219 122 A C 1.084 178.651 177.584 -0.030 0.000 1.164 122 A CA 1.428 53.474 52.037 0.014 0.000 0.644 122 A CB -0.726 18.323 19.000 0.082 0.000 0.805 122 A HN 0.458 nan 8.150 nan 0.000 0.449 123 H N -0.344 118.688 119.070 -0.063 0.000 2.607 123 H HA 0.163 4.719 4.556 -0.000 0.000 0.288 123 H C 1.283 176.561 175.328 -0.083 0.000 1.058 123 H CA 1.160 57.178 56.048 -0.050 0.000 1.178 123 H CB -0.076 29.667 29.762 -0.031 0.000 1.340 123 H HN 0.577 nan 8.280 nan 0.000 0.591 124 T N -3.527 110.991 114.554 -0.060 0.000 3.209 124 T HA 0.196 4.546 4.350 0.000 0.000 0.295 124 T C 1.167 175.713 174.700 -0.257 0.000 0.977 124 T CA -0.174 61.851 62.100 -0.126 0.000 0.922 124 T CB -0.213 68.593 68.868 -0.103 0.000 1.152 124 T HN 0.222 nan 8.240 nan 0.000 0.527 125 L N -0.430 120.544 121.223 -0.415 0.000 2.463 125 L HA 0.450 4.790 4.340 0.000 0.000 0.219 125 L C -0.287 176.110 176.870 -0.788 0.000 1.088 125 L CA 0.064 54.486 54.840 -0.698 0.000 0.849 125 L CB 0.194 41.632 42.059 -1.035 0.000 1.012 125 L HN 0.283 nan 8.230 nan 0.000 0.468 126 Y N -1.381 118.863 120.300 -0.094 0.000 2.536 126 Y HA 0.194 4.744 4.550 0.000 0.000 0.347 126 Y C 0.863 176.714 175.900 -0.083 0.000 1.000 126 Y CA -1.517 56.533 58.100 -0.084 0.000 1.051 126 Y CB 0.589 38.993 38.460 -0.092 0.000 1.259 126 Y HN -0.037 nan 8.280 nan 0.000 0.468 127 N N -1.132 117.625 118.700 0.094 0.000 2.398 127 N HA -0.065 4.675 4.740 0.000 0.000 0.188 127 N C 0.673 176.196 175.510 0.023 0.000 1.122 127 N CA 0.656 53.724 53.050 0.030 0.000 0.866 127 N CB 0.115 38.611 38.487 0.016 0.000 0.970 127 N HN 0.506 nan 8.380 nan 0.000 0.462 128 S N -0.141 115.582 115.700 0.040 0.000 2.593 128 S HA 0.106 4.576 4.470 0.000 0.000 0.217 128 S C 0.653 175.236 174.600 -0.029 0.000 0.966 128 S CA -0.160 58.033 58.200 -0.011 0.000 0.914 128 S CB -0.419 62.751 63.200 -0.050 0.000 0.776 128 S HN 0.280 nan 8.310 nan 0.000 0.523 129 V N -1.320 118.588 119.914 -0.011 0.000 3.102 129 V HA 0.718 4.838 4.120 0.000 0.000 0.312 129 V C -0.602 175.473 176.094 -0.032 0.000 1.135 129 V CA -1.562 60.711 62.300 -0.044 0.000 1.022 129 V CB 1.789 33.551 31.823 -0.101 0.000 1.056 129 V HN 0.354 nan 8.190 nan 0.000 0.436 130 R N 1.919 122.390 120.500 -0.048 0.000 2.532 130 R HA 0.706 5.046 4.340 0.000 0.000 0.295 130 R C -2.814 173.440 176.300 -0.077 0.000 0.968 130 R CA -1.732 54.334 56.100 -0.057 0.000 0.916 130 R CB 2.049 32.303 30.300 -0.077 0.000 1.124 130 R HN 0.612 nan 8.270 nan 0.000 0.463 131 P HA 0.059 nan 4.420 nan 0.000 0.272 131 P C -0.968 176.270 177.300 -0.104 0.000 1.240 131 P CA -0.099 62.992 63.100 -0.014 0.000 0.791 131 P CB 0.326 32.041 31.700 0.024 0.000 0.978 132 F N 0.113 120.021 119.950 -0.070 0.000 2.495 132 F HA 0.284 4.811 4.527 -0.000 0.000 0.365 132 F C 1.789 177.569 175.800 -0.035 0.000 1.090 132 F CA 0.594 58.544 58.000 -0.084 0.000 1.235 132 F CB 0.086 39.003 39.000 -0.138 0.000 1.119 132 F HN 0.290 nan 8.300 nan 0.000 0.562 133 G N 3.082 111.948 108.800 0.110 0.000 3.639 133 G HA2 0.440 4.400 3.960 0.000 0.000 0.279 133 G HA3 0.440 4.400 3.960 0.000 0.000 0.279 133 G C -0.834 174.127 174.900 0.102 0.000 1.312 133 G CA 0.002 45.156 45.100 0.089 0.000 1.355 133 G HN 0.585 nan 8.290 nan 0.000 0.595 134 V N -4.074 115.913 119.914 0.122 0.000 3.120 134 V HA 0.799 4.919 4.120 0.000 0.000 0.303 134 V C -0.621 175.537 176.094 0.105 0.000 1.238 134 V CA -1.061 61.302 62.300 0.104 0.000 1.008 134 V CB 1.723 33.566 31.823 0.034 0.000 1.064 134 V HN -0.024 nan 8.190 nan 0.000 0.434 135 S N 1.333 117.111 115.700 0.131 0.000 2.454 135 S HA 0.809 5.279 4.470 0.000 0.000 0.306 135 S C -0.203 174.503 174.600 0.177 0.000 1.100 135 S CA -0.390 57.887 58.200 0.128 0.000 1.087 135 S CB 1.662 64.929 63.200 0.112 0.000 1.019 135 S HN 0.995 nan 8.310 nan 0.000 0.480 136 T N 3.442 118.109 114.554 0.188 0.000 2.807 136 T HA 0.542 4.892 4.350 0.000 0.000 0.279 136 T C -0.406 174.477 174.700 0.305 0.000 0.993 136 T CA -0.361 61.905 62.100 0.277 0.000 0.970 136 T CB 0.638 69.661 68.868 0.258 0.000 0.950 136 T HN 0.423 nan 8.240 nan 0.000 0.441 137 I N 5.002 125.726 120.570 0.256 0.000 2.339 137 I HA 0.621 4.791 4.170 0.000 0.000 0.290 137 I C -0.669 175.622 176.117 0.290 0.000 0.994 137 I CA -0.795 60.619 61.300 0.190 0.000 1.191 137 I CB 0.697 38.795 38.000 0.163 0.000 1.343 137 I HN 0.653 nan 8.210 nan 0.000 0.458 138 F N 3.900 124.004 119.950 0.257 0.000 2.711 138 F HA 0.987 5.514 4.527 0.000 0.000 0.313 138 F C -0.237 175.829 175.800 0.443 0.000 1.141 138 F CA -0.728 57.375 58.000 0.171 0.000 0.941 138 F CB 1.504 40.563 39.000 0.097 0.000 1.349 138 F HN 0.585 nan 8.300 nan 0.000 0.464 139 G N -0.763 108.373 108.800 0.559 0.000 2.315 139 G HA2 0.658 4.618 3.960 0.000 0.000 0.294 139 G HA3 0.658 4.618 3.960 0.000 0.000 0.294 139 G C -1.077 174.076 174.900 0.422 0.000 1.300 139 G CA 0.027 45.426 45.100 0.498 0.000 0.843 139 G HN 2.076 nan 8.290 nan 0.000 0.527 140 G N -2.341 106.652 108.800 0.321 0.000 2.325 140 G HA2 0.610 4.570 3.960 0.000 0.000 0.295 140 G HA3 0.610 4.570 3.960 0.000 0.000 0.295 140 G C -1.841 173.206 174.900 0.245 0.000 1.274 140 G CA 0.306 45.547 45.100 0.236 0.000 0.857 140 G HN 1.471 nan 8.290 nan 0.000 0.499 141 V N 1.724 121.767 119.914 0.215 0.000 2.483 141 V HA 0.698 4.818 4.120 0.000 0.000 0.295 141 V C -0.371 175.858 176.094 0.224 0.000 1.035 141 V CA 0.011 62.428 62.300 0.195 0.000 0.896 141 V CB 1.414 33.292 31.823 0.092 0.000 0.986 141 V HN 1.122 nan 8.190 nan 0.000 0.447 142 D N 2.304 122.835 120.400 0.219 0.000 2.867 142 D HA 0.234 4.874 4.640 0.000 0.000 0.308 142 D C 0.902 177.271 176.300 0.115 0.000 1.202 142 D CA -0.792 53.298 54.000 0.150 0.000 1.035 142 D CB 0.686 41.572 40.800 0.144 0.000 1.427 142 D HN 0.201 nan 8.370 nan 0.000 0.570 143 K N -0.761 119.687 120.400 0.080 0.000 2.173 143 K HA -0.189 4.131 4.320 0.000 0.000 0.207 143 K C -0.229 176.424 176.600 0.088 0.000 1.046 143 K CA 1.590 57.916 56.287 0.066 0.000 0.929 143 K CB -0.510 32.022 32.500 0.054 0.000 0.720 143 K HN 0.473 nan 8.250 nan 0.000 0.453 144 N N -0.131 118.660 118.700 0.152 0.000 2.535 144 N HA 0.232 4.972 4.740 0.000 0.000 0.294 144 N C -0.096 175.491 175.510 0.128 0.000 1.408 144 N CA 0.261 53.401 53.050 0.150 0.000 0.927 144 N CB 1.443 40.039 38.487 0.181 0.000 1.276 144 N HN 0.367 nan 8.380 nan 0.000 0.505 145 G N 0.145 108.997 108.800 0.087 0.000 2.545 145 G HA2 0.102 4.062 3.960 0.000 0.000 0.216 145 G HA3 0.102 4.062 3.960 0.000 0.000 0.216 145 G C -0.792 174.078 174.900 -0.051 0.000 1.314 145 G CA -0.541 44.546 45.100 -0.021 0.000 0.906 145 G HN 0.540 nan 8.290 nan 0.000 0.563 146 A N -0.291 122.409 122.820 -0.199 0.000 2.295 146 A HA 0.858 5.178 4.320 0.000 0.000 0.318 146 A C -0.319 176.997 177.584 -0.448 0.000 1.134 146 A CA 0.172 52.116 52.037 -0.155 0.000 0.827 146 A CB 0.904 19.843 19.000 -0.101 0.000 1.136 146 A HN 1.430 nan 8.150 nan 0.000 0.493 147 H N -0.350 118.741 119.070 0.034 0.000 2.856 147 H HA 0.580 5.136 4.556 0.000 0.000 0.355 147 H C -1.269 174.029 175.328 -0.052 0.000 1.079 147 H CA -0.416 55.622 56.048 -0.016 0.000 1.240 147 H CB 1.621 31.475 29.762 0.152 0.000 1.701 147 H HN 0.602 nan 8.280 nan 0.000 0.527 148 L N 3.254 124.390 121.223 -0.145 0.000 2.385 148 L HA 0.581 4.921 4.340 0.000 0.000 0.273 148 L C -1.805 174.853 176.870 -0.353 0.000 0.990 148 L CA -0.398 54.361 54.840 -0.136 0.000 0.821 148 L CB 0.745 42.744 42.059 -0.100 0.000 1.279 148 L HN 0.617 nan 8.230 nan 0.000 0.412 149 Y N 4.278 124.410 120.300 -0.280 0.000 2.581 149 Y HA 0.719 5.269 4.550 0.000 0.000 0.345 149 Y C -0.417 175.200 175.900 -0.472 0.000 1.036 149 Y CA -0.714 57.164 58.100 -0.370 0.000 1.042 149 Y CB 2.337 40.296 38.460 -0.836 0.000 1.289 149 Y HN 0.586 nan 8.280 nan 0.000 0.471 150 M N 3.221 122.832 119.600 0.018 0.000 2.267 150 M HA 0.545 5.025 4.480 0.000 0.000 0.289 150 M C -2.408 174.039 176.300 0.244 0.000 1.043 150 M CA -0.934 54.358 55.300 -0.013 0.000 0.928 150 M CB 1.471 33.850 32.600 -0.369 0.000 1.613 150 M HN 0.624 nan 8.290 nan 0.000 0.450 151 L N 4.881 126.267 121.223 0.273 0.000 2.313 151 L HA 0.609 4.949 4.340 0.000 0.000 0.283 151 L C -0.815 176.148 176.870 0.156 0.000 1.013 151 L CA 0.100 55.094 54.840 0.257 0.000 0.816 151 L CB 1.370 43.566 42.059 0.228 0.000 1.236 151 L HN 0.625 nan 8.230 nan 0.000 0.419 152 E N 5.309 125.589 120.200 0.134 0.000 2.250 152 E HA 0.364 4.714 4.350 0.000 0.000 0.269 152 E C -2.044 174.600 176.600 0.074 0.000 1.018 152 E CA -2.267 54.195 56.400 0.103 0.000 0.873 152 E CB 0.701 30.464 29.700 0.105 0.000 1.134 152 E HN 0.403 nan 8.360 nan 0.000 0.403 153 P HA -0.172 nan 4.420 nan 0.000 0.220 153 P C 1.166 178.506 177.300 0.066 0.000 1.144 153 P CA 1.563 64.717 63.100 0.090 0.000 0.800 153 P CB 0.214 31.971 31.700 0.096 0.000 0.772 154 S N -2.363 113.362 115.700 0.042 0.000 2.522 154 S HA 0.150 4.620 4.470 0.000 0.000 0.227 154 S C 1.759 176.361 174.600 0.004 0.000 0.986 154 S CA 0.823 59.031 58.200 0.012 0.000 0.929 154 S CB -1.031 62.171 63.200 0.002 0.000 0.769 154 S HN 0.284 nan 8.310 nan 0.000 0.529 155 G N 0.551 109.362 108.800 0.018 0.000 2.195 155 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 155 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 155 G C 0.165 175.071 174.900 0.011 0.000 0.990 155 G CA 0.165 45.275 45.100 0.016 0.000 0.639 155 G HN 0.937 nan 8.290 nan 0.000 0.514 156 S N 0.472 116.144 115.700 -0.047 0.000 2.564 156 S HA 0.677 5.147 4.470 0.000 0.000 0.278 156 S C -0.177 174.350 174.600 -0.123 0.000 1.333 156 S CA 0.540 58.615 58.200 -0.208 0.000 1.048 156 S CB 0.402 63.511 63.200 -0.151 0.000 0.900 156 S HN 1.693 nan 8.310 nan 0.000 0.505 157 Y N 1.166 121.210 120.300 -0.426 0.000 2.592 157 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 157 Y C -1.775 173.880 175.900 -0.407 0.000 1.136 157 Y CA -1.777 56.205 58.100 -0.197 0.000 1.042 157 Y CB 0.204 38.673 38.460 0.015 0.000 1.325 157 Y HN 0.684 nan 8.280 nan 0.000 0.457 158 W N 0.514 122.160 121.300 0.576 0.000 3.018 158 W HA 0.730 5.390 4.660 0.000 0.000 0.352 158 W C -0.177 176.620 176.519 0.463 0.000 1.230 158 W CA -1.410 56.155 57.345 0.367 0.000 1.162 158 W CB 1.872 31.325 29.460 -0.012 0.000 1.483 158 W HN 0.930 nan 8.180 nan 0.000 0.584 159 G N 0.417 109.442 108.800 0.375 0.000 2.395 159 G HA2 0.562 4.522 3.960 0.000 0.000 0.283 159 G HA3 0.562 4.522 3.960 0.000 0.000 0.283 159 G C -1.956 172.899 174.900 -0.075 0.000 1.178 159 G CA -0.063 44.984 45.100 -0.089 0.000 0.837 159 G HN 0.313 nan 8.290 nan 0.000 0.518 160 Y N -0.256 119.956 120.300 -0.147 0.000 2.602 160 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 160 Y C 1.301 177.140 175.900 -0.102 0.000 1.029 160 Y CA -1.086 56.970 58.100 -0.074 0.000 1.080 160 Y CB 2.641 41.084 38.460 -0.029 0.000 1.284 160 Y HN 0.496 nan 8.280 nan 0.000 0.485 161 K N 0.569 121.021 120.400 0.086 0.000 2.202 161 K HA 0.329 4.649 4.320 0.000 0.000 0.201 161 K C 0.368 176.988 176.600 0.034 0.000 1.051 161 K CA 0.673 56.970 56.287 0.016 0.000 0.977 161 K CB 0.512 33.009 32.500 -0.005 0.000 0.792 161 K HN 0.780 nan 8.250 nan 0.000 0.469 162 G N -0.070 108.790 108.800 0.101 0.000 2.696 162 G HA2 0.676 4.636 3.960 0.000 0.000 0.295 162 G HA3 0.676 4.636 3.960 0.000 0.000 0.295 162 G C -1.894 173.064 174.900 0.097 0.000 1.398 162 G CA -0.510 44.627 45.100 0.062 0.000 0.920 162 G HN 0.131 nan 8.290 nan 0.000 0.492 163 A N -0.480 122.331 122.820 -0.016 0.000 2.574 163 A HA 1.042 5.362 4.320 0.000 0.000 0.297 163 A C -0.505 177.036 177.584 -0.070 0.000 1.062 163 A CA 0.014 51.972 52.037 -0.132 0.000 0.686 163 A CB 1.666 20.417 19.000 -0.414 0.000 1.285 163 A HN 2.426 nan 8.150 nan 0.000 0.403 164 A N 0.360 123.146 122.820 -0.058 0.000 2.572 164 A HA 0.973 5.293 4.320 0.000 0.000 0.295 164 A C -0.530 177.054 177.584 0.002 0.000 1.072 164 A CA -0.019 52.013 52.037 -0.008 0.000 0.691 164 A CB 1.731 20.740 19.000 0.015 0.000 1.291 164 A HN 2.004 nan 8.150 nan 0.000 0.404 165 T N -0.534 114.034 114.554 0.024 0.000 2.885 165 T HA 0.762 5.112 4.350 0.000 0.000 0.322 165 T C -0.150 174.578 174.700 0.047 0.000 1.387 165 T CA 1.079 63.204 62.100 0.041 0.000 1.041 165 T CB 1.205 70.105 68.868 0.054 0.000 1.287 165 T HN 2.850 nan 8.240 nan 0.000 0.491 166 G N 2.787 111.618 108.800 0.051 0.000 2.362 166 G HA2 0.021 3.981 3.960 0.000 0.000 0.517 166 G HA3 0.021 3.981 3.960 0.000 0.000 0.517 166 G C 0.207 175.126 174.900 0.031 0.000 1.256 166 G CA 0.373 45.501 45.100 0.046 0.000 1.027 166 G HN 0.924 nan 8.290 nan 0.000 0.491 167 K N -0.282 120.131 120.400 0.021 0.000 2.001 167 K HA 0.022 4.342 4.320 0.000 0.000 0.214 167 K C 2.280 178.877 176.600 -0.005 0.000 1.050 167 K CA 2.733 59.023 56.287 0.006 0.000 0.934 167 K CB -0.794 31.701 32.500 -0.007 0.000 0.718 167 K HN 1.077 nan 8.250 nan 0.000 0.443 168 G N 0.304 109.096 108.800 -0.014 0.000 3.440 168 G HA2 -0.034 3.926 3.960 0.000 0.000 0.263 168 G HA3 -0.034 3.926 3.960 0.000 0.000 0.263 168 G C 0.846 175.745 174.900 -0.001 0.000 1.236 168 G CA -0.107 44.981 45.100 -0.019 0.000 0.927 168 G HN 0.363 nan 8.290 nan 0.000 0.530 169 R N -0.139 120.368 120.500 0.012 0.000 2.127 169 R HA -0.175 4.165 4.340 0.000 0.000 0.238 169 R C 1.726 178.041 176.300 0.025 0.000 1.134 169 R CA 1.652 57.766 56.100 0.023 0.000 0.975 169 R CB -0.231 30.089 30.300 0.033 0.000 0.865 169 R HN 0.351 nan 8.270 nan 0.000 0.447 170 Q N 1.140 120.953 119.800 0.020 0.000 2.046 170 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 170 Q C 2.346 178.357 176.000 0.018 0.000 0.975 170 Q CA 2.216 58.032 55.803 0.022 0.000 0.836 170 Q CB -0.039 28.709 28.738 0.017 0.000 0.896 170 Q HN 0.354 nan 8.270 nan 0.000 0.428 171 S N 1.205 116.912 115.700 0.011 0.000 2.353 171 S HA -0.248 4.222 4.470 0.000 0.000 0.222 171 S C 2.133 176.745 174.600 0.020 0.000 1.035 171 S CA 1.163 59.370 58.200 0.012 0.000 1.025 171 S CB -0.808 62.394 63.200 0.004 0.000 0.902 171 S HN 0.525 nan 8.310 nan 0.000 0.440 172 A N 2.212 125.045 122.820 0.021 0.000 1.873 172 A HA -0.221 4.099 4.320 0.000 0.000 0.218 172 A C 2.092 179.695 177.584 0.032 0.000 1.193 172 A CA 1.891 53.944 52.037 0.028 0.000 0.629 172 A CB -0.660 18.355 19.000 0.025 0.000 0.826 172 A HN 0.490 nan 8.150 nan 0.000 0.447 173 K N -0.479 119.941 120.400 0.034 0.000 2.103 173 K HA -0.130 4.190 4.320 0.000 0.000 0.207 173 K C 2.310 178.932 176.600 0.036 0.000 1.048 173 K CA 1.156 57.468 56.287 0.042 0.000 0.930 173 K CB -0.372 32.158 32.500 0.050 0.000 0.716 173 K HN 0.487 nan 8.250 nan 0.000 0.444 174 A N 1.826 124.664 122.820 0.030 0.000 1.877 174 A HA -0.190 4.130 4.320 0.000 0.000 0.216 174 A C 2.006 179.605 177.584 0.026 0.000 1.186 174 A CA 1.444 53.496 52.037 0.025 0.000 0.620 174 A CB -0.269 18.743 19.000 0.021 0.000 0.822 174 A HN 0.162 nan 8.150 nan 0.000 0.443 175 E N 0.033 120.251 120.200 0.030 0.000 2.051 175 E HA -0.136 4.214 4.350 0.000 0.000 0.192 175 E C 2.086 178.707 176.600 0.035 0.000 0.991 175 E CA 0.728 57.148 56.400 0.035 0.000 0.799 175 E CB -0.518 29.208 29.700 0.043 0.000 0.748 175 E HN 0.425 nan 8.360 nan 0.000 0.449 176 L N 1.474 122.718 121.223 0.035 0.000 2.042 176 L HA -0.183 4.157 4.340 0.000 0.000 0.210 176 L C 2.185 179.072 176.870 0.029 0.000 1.076 176 L CA 1.647 56.507 54.840 0.033 0.000 0.749 176 L CB -1.219 40.863 42.059 0.038 0.000 0.893 176 L HN 0.234 nan 8.230 nan 0.000 0.432 177 E N -0.327 119.890 120.200 0.029 0.000 2.153 177 E HA -0.223 4.127 4.350 0.000 0.000 0.194 177 E C 2.112 178.721 176.600 0.016 0.000 0.988 177 E CA 0.879 57.292 56.400 0.021 0.000 0.811 177 E CB 0.019 29.731 29.700 0.020 0.000 0.746 177 E HN 0.524 nan 8.360 nan 0.000 0.466 178 K N 0.676 121.088 120.400 0.019 0.000 2.025 178 K HA -0.081 4.239 4.320 0.000 0.000 0.207 178 K C 2.293 178.903 176.600 0.018 0.000 1.049 178 K CA 0.774 57.072 56.287 0.018 0.000 0.933 178 K CB -0.133 32.380 32.500 0.023 0.000 0.714 178 K HN 0.081 nan 8.250 nan 0.000 0.438 179 L N 1.263 122.499 121.223 0.021 0.000 2.013 179 L HA -0.167 4.173 4.340 0.000 0.000 0.212 179 L C 1.391 178.266 176.870 0.007 0.000 1.073 179 L CA 0.784 55.635 54.840 0.018 0.000 0.753 179 L CB -0.520 41.550 42.059 0.018 0.000 0.890 179 L HN -0.015 nan 8.230 nan 0.000 0.432 185 S N 1.721 117.410 115.700 -0.019 0.000 2.687 185 S HA 0.796 5.266 4.470 0.000 0.000 0.283 185 S C 1.112 175.728 174.600 0.026 0.000 1.170 185 S CA -0.036 58.161 58.200 -0.004 0.000 1.008 185 S CB 1.508 64.706 63.200 -0.002 0.000 1.026 185 S HN 1.304 nan 8.310 nan 0.000 0.541 186 A N 1.759 124.619 122.820 0.067 0.000 1.865 186 A HA -0.094 4.226 4.320 0.000 0.000 0.217 186 A C 2.296 180.046 177.584 0.276 0.000 1.191 186 A CA 1.744 53.900 52.037 0.198 0.000 0.623 186 A CB -1.037 18.065 19.000 0.171 0.000 0.826 186 A HN 0.814 nan 8.150 nan 0.000 0.444 187 R N -0.344 120.296 120.500 0.234 0.000 2.103 187 R HA -0.107 4.233 4.340 0.000 0.000 0.242 187 R C 2.201 178.464 176.300 -0.061 0.000 1.142 187 R CA 1.671 57.829 56.100 0.096 0.000 0.960 187 R CB -0.368 29.968 30.300 0.060 0.000 0.858 187 R HN 0.573 nan 8.270 nan 0.000 0.439 188 E N -0.387 119.776 120.200 -0.062 0.000 2.072 188 E HA -0.067 4.283 4.350 0.000 0.000 0.191 188 E C 1.885 178.404 176.600 -0.136 0.000 0.985 188 E CA 1.334 57.651 56.400 -0.138 0.000 0.801 188 E CB -0.256 29.386 29.700 -0.098 0.000 0.750 188 E HN 0.339 nan 8.360 nan 0.000 0.452 189 A N 0.838 123.620 122.820 -0.064 0.000 1.940 189 A HA -0.162 4.157 4.320 0.000 0.000 0.219 189 A C 2.590 180.126 177.584 -0.080 0.000 1.176 189 A CA 1.563 53.567 52.037 -0.054 0.000 0.631 189 A CB -0.697 18.289 19.000 -0.023 0.000 0.814 189 A HN 0.147 nan 8.150 nan 0.000 0.446 190 V N 0.104 119.948 119.914 -0.117 0.000 2.255 190 V HA -0.320 3.800 4.120 0.000 0.000 0.247 190 V C 2.490 178.491 176.094 -0.156 0.000 1.051 190 V CA 2.507 64.692 62.300 -0.191 0.000 1.018 190 V CB -0.717 30.883 31.823 -0.371 0.000 0.641 190 V HN 0.577 nan 8.190 nan 0.000 0.445 191 K N -0.522 119.744 120.400 -0.223 0.000 2.002 191 K HA -0.247 4.073 4.320 0.000 0.000 0.209 191 K C 2.323 178.882 176.600 -0.068 0.000 1.048 191 K CA 1.644 57.769 56.287 -0.270 0.000 0.930 191 K CB -0.309 31.706 32.500 -0.810 0.000 0.714 191 K HN 0.243 nan 8.250 nan 0.000 0.438 192 Q N 0.576 120.315 119.800 -0.102 0.000 2.181 192 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 192 Q C 1.785 177.840 176.000 0.092 0.000 0.980 192 Q CA 1.802 57.645 55.803 0.068 0.000 0.862 192 Q CB -0.264 28.479 28.738 0.009 0.000 0.905 192 Q HN 0.379 nan 8.270 nan 0.000 0.429 193 A N -0.326 122.518 122.820 0.041 0.000 1.872 193 A HA 0.032 4.352 4.320 0.000 0.000 0.214 193 A C 2.222 179.879 177.584 0.121 0.000 1.187 193 A CA 1.524 53.593 52.037 0.055 0.000 0.614 193 A CB -1.005 18.000 19.000 0.009 0.000 0.826 193 A HN 0.414 nan 8.150 nan 0.000 0.442 194 A N -0.211 122.691 122.820 0.137 0.000 1.978 194 A HA -0.183 4.137 4.320 0.000 0.000 0.220 194 A C 2.107 179.891 177.584 0.335 0.000 1.170 194 A CA 2.080 54.260 52.037 0.238 0.000 0.636 194 A CB -0.409 18.698 19.000 0.178 0.000 0.810 194 A HN 0.582 nan 8.150 nan 0.000 0.448 195 K N -0.205 120.355 120.400 0.266 0.000 1.991 195 K HA -0.013 4.307 4.320 0.000 0.000 0.207 195 K C 1.819 178.549 176.600 0.217 0.000 1.045 195 K CA 1.372 57.795 56.287 0.228 0.000 0.937 195 K CB -0.327 32.308 32.500 0.224 0.000 0.720 195 K HN 0.440 nan 8.250 nan 0.000 0.438 196 I N 1.690 122.358 120.570 0.164 0.000 2.248 196 I HA -0.309 3.861 4.170 0.000 0.000 0.248 196 I C 2.161 178.341 176.117 0.105 0.000 1.107 196 I CA 0.835 62.204 61.300 0.114 0.000 1.373 196 I CB -0.307 37.742 38.000 0.082 0.000 1.055 196 I HN 0.278 nan 8.210 nan 0.000 0.418 197 I N -0.164 120.487 120.570 0.135 0.000 2.252 197 I HA -0.268 3.902 4.170 0.000 0.000 0.245 197 I C 2.511 178.618 176.117 -0.016 0.000 1.102 197 I CA 1.813 63.145 61.300 0.054 0.000 1.385 197 I CB -1.131 36.925 38.000 0.093 0.000 1.064 197 I HN 0.197 nan 8.210 nan 0.000 0.414 198 Y N 0.551 120.893 120.300 0.070 0.000 2.224 198 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 198 Y C 1.503 177.434 175.900 0.052 0.000 1.146 198 Y CA 0.524 58.690 58.100 0.110 0.000 1.182 198 Y CB -0.397 38.168 38.460 0.175 0.000 0.983 198 Y HN 0.019 nan 8.280 nan 0.000 0.524 202 H N 0.754 119.665 119.070 -0.265 0.000 2.563 202 H HA 0.190 4.746 4.556 0.000 0.000 0.272 202 H C 1.461 176.671 175.328 -0.198 0.000 1.005 202 H CA 1.694 57.509 56.048 -0.388 0.000 1.171 202 H CB 0.181 29.458 29.762 -0.809 0.000 1.351 202 H HN 0.472 nan 8.280 nan 0.000 0.602 203 E N 0.171 120.253 120.200 -0.197 0.000 2.152 203 E HA -0.072 4.278 4.350 0.000 0.000 0.192 203 E C 0.583 177.071 176.600 -0.185 0.000 0.983 203 E CA 0.997 57.294 56.400 -0.173 0.000 0.818 203 E CB 0.008 29.668 29.700 -0.066 0.000 0.758 203 E HN 0.555 nan 8.360 nan 0.000 0.467 204 D N -0.511 119.793 120.400 -0.160 0.000 2.504 204 D HA 0.091 4.731 4.640 0.000 0.000 0.243 204 D C 0.018 176.225 176.300 -0.156 0.000 1.203 204 D CA 0.257 54.185 54.000 -0.120 0.000 0.847 204 D CB -0.301 40.454 40.800 -0.075 0.000 0.973 204 D HN 0.151 nan 8.370 nan 0.000 0.490 205 N N 0.054 118.595 118.700 -0.265 0.000 1.973 205 N HA -0.095 4.645 4.740 0.000 0.000 0.219 205 N C -0.767 174.472 175.510 -0.453 0.000 1.447 205 N CA -0.252 52.629 53.050 -0.281 0.000 0.825 205 N CB 0.239 38.586 38.487 -0.234 0.000 1.096 205 N HN -0.017 nan 8.380 nan 0.000 0.595 206 K N 1.225 121.352 120.400 -0.454 0.000 2.255 206 K HA -0.032 4.288 4.320 0.000 0.000 0.269 206 K C -0.992 175.543 176.600 -0.109 0.000 1.158 206 K CA 0.396 56.474 56.287 -0.349 0.000 1.155 206 K CB 0.054 32.452 32.500 -0.169 0.000 0.889 206 K HN 0.047 nan 8.250 nan 0.000 0.440 207 D N 3.517 124.031 120.400 0.190 0.000 2.269 207 D HA 0.478 5.118 4.640 0.000 0.000 0.244 207 D C -0.797 175.602 176.300 0.166 0.000 0.992 207 D CA -0.784 53.329 54.000 0.187 0.000 0.894 207 D CB 0.881 41.723 40.800 0.069 0.000 1.248 207 D HN 0.466 nan 8.370 nan 0.000 0.468 208 F N -0.325 119.494 119.950 -0.217 0.000 2.654 208 F HA 0.679 5.206 4.527 -0.000 0.000 0.334 208 F C -0.787 174.879 175.800 -0.224 0.000 1.078 208 F CA -1.007 56.834 58.000 -0.265 0.000 0.986 208 F CB 1.430 40.120 39.000 -0.516 0.000 1.362 208 F HN 0.191 nan 8.300 nan 0.000 0.498 209 E N 2.010 122.069 120.200 -0.235 0.000 2.224 209 E HA 0.446 4.796 4.350 0.000 0.000 0.265 209 E C -1.977 174.574 176.600 -0.082 0.000 0.878 209 E CA -1.095 55.136 56.400 -0.281 0.000 0.759 209 E CB 2.193 31.826 29.700 -0.111 0.000 1.164 209 E HN 0.793 nan 8.360 nan 0.000 0.414 210 L N 3.454 124.595 121.223 -0.136 0.000 2.350 210 L HA 0.456 4.796 4.340 0.000 0.000 0.275 210 L C -0.776 176.139 176.870 0.075 0.000 1.099 210 L CA 0.207 55.092 54.840 0.076 0.000 0.808 210 L CB 1.306 43.447 42.059 0.136 0.000 1.149 210 L HN 0.650 nan 8.230 nan 0.000 0.442 211 E N 4.569 124.837 120.200 0.113 0.000 2.275 211 E HA 0.578 4.928 4.350 0.000 0.000 0.270 211 E C -1.648 175.032 176.600 0.133 0.000 0.882 211 E CA -0.523 55.955 56.400 0.129 0.000 0.758 211 E CB 1.527 31.315 29.700 0.147 0.000 1.195 211 E HN 0.653 nan 8.360 nan 0.000 0.419 212 I N 2.250 122.893 120.570 0.121 0.000 2.769 212 I HA 0.422 4.592 4.170 0.000 0.000 0.298 212 I C -0.503 175.619 176.117 0.008 0.000 1.128 212 I CA -0.734 60.598 61.300 0.053 0.000 1.031 212 I CB 2.203 40.177 38.000 -0.042 0.000 1.235 212 I HN 0.516 nan 8.210 nan 0.000 0.423 213 S N 3.788 119.473 115.700 -0.025 0.000 2.618 213 S HA 0.843 5.313 4.470 0.000 0.000 0.277 213 S C -1.929 172.734 174.600 0.106 0.000 1.138 213 S CA -0.628 57.482 58.200 -0.150 0.000 0.844 213 S CB 2.684 65.606 63.200 -0.463 0.000 1.127 213 S HN 0.771 nan 8.310 nan 0.000 0.474 214 W N -0.596 120.561 121.300 -0.238 0.000 3.146 214 W HA 0.752 5.412 4.660 0.000 0.000 0.319 214 W C -2.030 174.413 176.519 -0.127 0.000 1.258 214 W CA -2.192 55.078 57.345 -0.125 0.000 1.189 214 W CB 0.616 30.005 29.460 -0.117 0.000 1.412 214 W HN 1.013 nan 8.180 nan 0.000 0.567 215 C N 3.307 122.633 119.300 0.043 0.000 2.547 215 C HA 0.734 5.194 4.460 0.000 0.000 0.327 215 C C -0.713 174.180 174.990 -0.161 0.000 1.076 215 C CA 0.001 58.981 59.018 -0.064 0.000 1.390 215 C CB -0.103 27.727 27.740 0.151 0.000 1.918 215 C HN 0.685 nan 8.230 nan 0.000 0.438 216 S N 4.162 119.647 115.700 -0.359 0.000 2.521 216 S HA 0.504 4.974 4.470 0.000 0.000 0.295 216 S C 0.506 174.953 174.600 -0.256 0.000 1.098 216 S CA -0.627 57.380 58.200 -0.323 0.000 0.999 216 S CB 1.346 64.240 63.200 -0.510 0.000 1.034 216 S HN 0.800 nan 8.310 nan 0.000 0.483 217 L N 4.836 125.965 121.223 -0.157 0.000 2.046 217 L HA 0.066 4.406 4.340 0.000 0.000 0.208 217 L C 1.997 178.789 176.870 -0.131 0.000 1.077 217 L CA 2.589 57.361 54.840 -0.113 0.000 0.747 217 L CB -0.843 41.173 42.059 -0.072 0.000 0.896 217 L HN 0.850 nan 8.230 nan 0.000 0.432 218 S N -1.704 113.907 115.700 -0.150 0.000 2.667 218 S HA 0.352 4.822 4.470 0.000 0.000 0.251 218 S C 1.144 175.633 174.600 -0.184 0.000 1.075 218 S CA -0.020 58.100 58.200 -0.133 0.000 1.130 218 S CB -0.359 62.782 63.200 -0.098 0.000 0.795 218 S HN 0.422 nan 8.310 nan 0.000 0.462 219 G N 0.585 109.332 108.800 -0.087 0.000 2.958 219 G HA2 0.346 4.306 3.960 0.000 0.000 0.225 219 G HA3 0.346 4.306 3.960 0.000 0.000 0.225 219 G C 0.139 175.049 174.900 0.016 0.000 1.036 219 G CA -0.378 44.704 45.100 -0.030 0.000 0.880 219 G HN 0.486 nan 8.290 nan 0.000 0.557 220 L N 1.394 122.612 121.223 -0.008 0.000 2.357 220 L HA 0.394 4.734 4.340 0.000 0.000 0.273 220 L C 0.286 177.183 176.870 0.046 0.000 1.080 220 L CA -1.161 53.708 54.840 0.048 0.000 0.803 220 L CB 1.161 43.242 42.059 0.036 0.000 1.174 220 L HN 0.121 nan 8.230 nan 0.000 0.443 221 H N 4.106 123.185 119.070 0.016 0.000 2.803 221 H HA 0.310 4.866 4.556 -0.000 0.000 0.330 221 H C -1.163 174.183 175.328 0.029 0.000 1.057 221 H CA 0.228 56.282 56.048 0.010 0.000 1.458 221 H CB 0.744 30.492 29.762 -0.025 0.000 1.470 221 H HN 0.587 nan 8.280 nan 0.000 0.560 222 K N 4.238 124.342 120.400 -0.493 0.000 2.532 222 K HA 0.234 4.554 4.320 0.000 0.000 0.265 222 K C -1.222 175.245 176.600 -0.223 0.000 0.948 222 K CA -0.783 55.403 56.287 -0.167 0.000 0.842 222 K CB 1.790 34.339 32.500 0.082 0.000 1.392 222 K HN 0.225 nan 8.250 nan 0.000 0.436 223 F N 1.060 121.025 119.950 0.024 0.000 2.396 223 F HA 0.187 4.714 4.527 -0.000 0.000 0.343 223 F C 0.469 176.279 175.800 0.017 0.000 1.104 223 F CA -0.659 57.359 58.000 0.031 0.000 1.161 223 F CB 1.101 40.130 39.000 0.048 0.000 1.146 223 F HN 0.036 nan 8.300 nan 0.000 0.522 224 V N 4.623 124.556 119.914 0.031 0.000 2.427 224 V HA 0.249 4.369 4.120 0.000 0.000 0.268 224 V C -0.056 176.037 176.094 -0.002 0.000 1.046 224 V CA -0.297 61.919 62.300 -0.139 0.000 0.970 224 V CB 0.376 31.961 31.823 -0.398 0.000 1.001 224 V HN 0.720 nan 8.190 nan 0.000 0.476 225 K N 2.603 123.011 120.400 0.013 0.000 2.283 225 K HA 0.817 5.137 4.320 0.000 0.000 0.257 225 K C 0.881 177.481 176.600 0.000 0.000 1.066 225 K CA -0.188 56.112 56.287 0.022 0.000 0.891 225 K CB 1.511 34.040 32.500 0.049 0.000 1.438 225 K HN 0.738 nan 8.250 nan 0.000 0.464 226 G N 1.149 109.950 108.800 0.001 0.000 2.651 226 G HA2 -0.386 3.574 3.960 0.000 0.000 0.315 226 G HA3 -0.386 3.574 3.960 0.000 0.000 0.315 226 G C 0.437 175.329 174.900 -0.013 0.000 1.258 226 G CA 1.031 46.129 45.100 -0.003 0.000 1.002 226 G HN 0.694 nan 8.290 nan 0.000 0.551 227 D N -0.031 120.362 120.400 -0.010 0.000 2.078 227 D HA -0.021 4.619 4.640 0.000 0.000 0.193 227 D C 2.535 178.815 176.300 -0.034 0.000 0.990 227 D CA 1.443 55.433 54.000 -0.016 0.000 0.827 227 D CB -0.479 40.317 40.800 -0.007 0.000 0.975 227 D HN 0.340 nan 8.370 nan 0.000 0.451 228 L N 0.574 121.769 121.223 -0.047 0.000 2.129 228 L HA -0.128 4.212 4.340 0.000 0.000 0.212 228 L C 1.958 178.757 176.870 -0.119 0.000 1.087 228 L CA 1.241 56.024 54.840 -0.095 0.000 0.757 228 L CB -0.568 41.409 42.059 -0.137 0.000 0.896 228 L HN 0.039 nan 8.230 nan 0.000 0.434 229 L N -0.682 120.486 121.223 -0.091 0.000 2.007 229 L HA -0.165 4.175 4.340 0.000 0.000 0.205 229 L C 2.551 179.395 176.870 -0.042 0.000 1.073 229 L CA 2.076 56.871 54.840 -0.074 0.000 0.744 229 L CB -1.128 40.905 42.059 -0.043 0.000 0.898 229 L HN 0.412 nan 8.230 nan 0.000 0.435 230 Q N 0.236 120.018 119.800 -0.030 0.000 2.152 230 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 230 Q C 2.190 178.177 176.000 -0.022 0.000 0.985 230 Q CA 2.369 58.159 55.803 -0.022 0.000 0.863 230 Q CB -0.461 28.265 28.738 -0.019 0.000 0.904 230 Q HN 0.708 nan 8.270 nan 0.000 0.422 231 E N -1.046 119.138 120.200 -0.027 0.000 2.058 231 E HA -0.231 4.119 4.350 0.000 0.000 0.194 231 E C 1.709 178.307 176.600 -0.002 0.000 0.997 231 E CA 1.324 57.713 56.400 -0.019 0.000 0.801 231 E CB -0.338 29.341 29.700 -0.036 0.000 0.746 231 E HN 0.450 nan 8.360 nan 0.000 0.450 232 A N 0.915 123.719 122.820 -0.026 0.000 1.969 232 A HA -0.079 4.241 4.320 0.000 0.000 0.218 232 A C 2.185 179.792 177.584 0.039 0.000 1.169 232 A CA 0.982 53.022 52.037 0.005 0.000 0.635 232 A CB -0.502 18.467 19.000 -0.051 0.000 0.810 232 A HN 0.370 nan 8.150 nan 0.000 0.445 233 I N -0.020 120.549 120.570 -0.001 0.000 2.286 233 I HA -0.246 3.924 4.170 0.000 0.000 0.248 233 I C 1.792 177.815 176.117 -0.156 0.000 1.115 233 I CA 1.422 62.690 61.300 -0.054 0.000 1.392 233 I CB -0.378 37.619 38.000 -0.004 0.000 1.065 233 I HN 0.298 nan 8.210 nan 0.000 0.418 234 D N 0.676 121.036 120.400 -0.066 0.000 2.077 234 D HA -0.209 4.431 4.640 0.000 0.000 0.196 234 D C 1.942 178.204 176.300 -0.063 0.000 0.986 234 D CA 1.172 55.130 54.000 -0.069 0.000 0.829 234 D CB -0.590 40.198 40.800 -0.021 0.000 0.983 234 D HN 0.240 nan 8.370 nan 0.000 0.453 235 F N 1.730 121.607 119.950 -0.122 0.000 2.225 235 F HA -0.276 4.251 4.527 0.000 0.000 0.302 235 F C 2.012 177.730 175.800 -0.137 0.000 1.068 235 F CA 1.610 59.548 58.000 -0.104 0.000 1.327 235 F CB 0.036 38.988 39.000 -0.080 0.000 1.043 235 F HN -0.064 nan 8.300 nan 0.000 0.506 236 A N -0.380 122.331 122.820 -0.182 0.000 1.861 236 A HA -0.090 4.230 4.320 0.000 0.000 0.212 236 A C 2.112 179.412 177.584 -0.475 0.000 1.199 236 A CA 0.927 52.746 52.037 -0.363 0.000 0.613 236 A CB -0.754 17.970 19.000 -0.460 0.000 0.846 236 A HN 0.389 nan 8.150 nan 0.000 0.446 237 Q N -0.093 119.383 119.800 -0.540 0.000 2.248 237 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 237 Q C 1.962 177.838 176.000 -0.207 0.000 0.984 237 Q CA 1.883 57.477 55.803 -0.348 0.000 0.875 237 Q CB -0.212 28.378 28.738 -0.248 0.000 0.910 237 Q HN 0.785 nan 8.270 nan 0.000 0.433 238 K N 0.776 121.035 120.400 -0.234 0.000 2.021 238 K HA -0.087 4.233 4.320 0.000 0.000 0.205 238 K C 1.508 177.980 176.600 -0.214 0.000 1.047 238 K CA 0.928 57.097 56.287 -0.196 0.000 0.943 238 K CB 0.146 32.524 32.500 -0.204 0.000 0.725 238 K HN 0.093 nan 8.250 nan 0.000 0.439 239 E N 0.588 120.594 120.200 -0.323 0.000 2.478 239 E HA -0.109 4.241 4.350 0.000 0.000 0.198 239 E C 1.646 178.155 176.600 -0.151 0.000 1.046 239 E CA 0.373 56.607 56.400 -0.277 0.000 0.870 239 E CB 0.055 29.497 29.700 -0.430 0.000 0.818 239 E HN 0.429 nan 8.360 nan 0.000 0.527 240 I N 0.910 121.410 120.570 -0.117 0.000 3.684 240 I HA -0.038 4.132 4.170 0.000 0.000 0.304 240 I C -0.087 176.020 176.117 -0.016 0.000 1.278 240 I CA 0.256 61.541 61.300 -0.025 0.000 1.272 240 I CB 0.193 38.221 38.000 0.047 0.000 1.029 240 I HN -0.023 nan 8.210 nan 0.000 0.458 241 N N 0.000 118.672 118.700 -0.046 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667