REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gpl_1_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 0.000 175.001 174.900 0.169 0.000 0.946 5 G CA 0.000 45.174 45.100 0.124 0.000 0.502 6 T N -4.204 110.348 114.554 -0.004 0.000 2.647 6 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 6 T C 1.031 175.590 174.700 -0.235 0.000 1.126 6 T CA 0.633 62.723 62.100 -0.017 0.000 1.040 6 T CB 1.362 70.223 68.868 -0.012 0.000 1.472 6 T HN 2.569 nan 8.240 nan 0.000 0.500 7 G N -0.663 108.048 108.800 -0.149 0.000 2.195 7 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 7 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 7 G C 0.568 175.365 174.900 -0.170 0.000 0.984 7 G CA 0.454 45.450 45.100 -0.173 0.000 0.633 7 G HN 0.784 nan 8.290 nan 0.000 0.525 8 Y N 1.823 122.084 120.300 -0.065 0.000 2.556 8 Y HA 0.022 4.572 4.550 -0.000 0.000 0.290 8 Y C 2.298 178.178 175.900 -0.033 0.000 1.149 8 Y CA 1.575 59.662 58.100 -0.021 0.000 1.329 8 Y CB 0.120 38.597 38.460 0.028 0.000 0.975 8 Y HN 0.529 nan 8.280 nan 0.000 0.561 9 D N -1.141 119.254 120.400 -0.008 0.000 2.368 9 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 9 D C 1.028 177.288 176.300 -0.067 0.000 1.112 9 D CA 0.252 54.200 54.000 -0.087 0.000 0.834 9 D CB -0.444 40.211 40.800 -0.243 0.000 0.953 9 D HN 0.365 nan 8.370 nan 0.000 0.505 10 L N -0.625 120.577 121.223 -0.035 0.000 2.513 10 L HA 0.202 4.542 4.340 -0.000 0.000 0.222 10 L C 0.682 177.535 176.870 -0.029 0.000 1.096 10 L CA 0.178 55.004 54.840 -0.024 0.000 0.857 10 L CB 0.313 42.355 42.059 -0.030 0.000 1.026 10 L HN -0.141 nan 8.230 nan 0.000 0.469 11 S N -0.065 115.616 115.700 -0.032 0.000 2.478 11 S HA 0.186 4.656 4.470 -0.000 0.000 0.312 11 S C 0.680 175.251 174.600 -0.049 0.000 1.094 11 S CA -0.617 57.563 58.200 -0.034 0.000 1.081 11 S CB 1.637 64.820 63.200 -0.028 0.000 1.007 11 S HN 0.109 nan 8.310 nan 0.000 0.475 12 N N 2.848 121.513 118.700 -0.058 0.000 2.060 12 N HA -0.155 4.585 4.740 -0.000 0.000 0.195 12 N C 1.439 176.877 175.510 -0.120 0.000 1.028 12 N CA 2.262 55.263 53.050 -0.082 0.000 0.861 12 N CB -0.153 38.292 38.487 -0.070 0.000 1.029 12 N HN 0.608 nan 8.380 nan 0.000 0.428 13 S N -0.893 114.732 115.700 -0.124 0.000 2.614 13 S HA 0.236 4.706 4.470 -0.000 0.000 0.230 13 S C 0.264 174.712 174.600 -0.254 0.000 0.952 13 S CA -0.689 57.384 58.200 -0.212 0.000 0.949 13 S CB -0.194 62.883 63.200 -0.206 0.000 0.786 13 S HN -0.010 nan 8.310 nan 0.000 0.478 14 V N 2.781 122.611 119.914 -0.140 0.000 2.488 14 V HA 0.353 4.473 4.120 -0.000 0.000 0.277 14 V C -0.217 175.863 176.094 -0.024 0.000 1.046 14 V CA -0.551 61.726 62.300 -0.039 0.000 0.986 14 V CB -0.229 31.645 31.823 0.085 0.000 0.989 14 V HN 0.402 nan 8.190 nan 0.000 0.475 15 F N 3.586 123.587 119.950 0.086 0.000 2.438 15 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 15 F C 1.156 176.980 175.800 0.041 0.000 1.099 15 F CA -0.051 57.975 58.000 0.042 0.000 1.185 15 F CB 1.175 40.179 39.000 0.007 0.000 1.115 15 F HN 0.636 nan 8.300 nan 0.000 0.526 16 S N 3.607 119.432 115.700 0.207 0.000 2.624 16 S HA 0.292 4.762 4.470 -0.000 0.000 0.263 16 S C -2.053 172.408 174.600 -0.233 0.000 1.287 16 S CA -1.195 56.953 58.200 -0.087 0.000 0.990 16 S CB 0.868 64.249 63.200 0.303 0.000 0.950 16 S HN 0.391 nan 8.310 nan 0.000 0.561 17 P HA 0.157 nan 4.420 nan 0.000 0.261 17 P C 0.080 177.309 177.300 -0.119 0.000 1.288 17 P CA 0.806 63.748 63.100 -0.265 0.000 0.751 17 P CB -0.615 30.927 31.700 -0.265 0.000 1.103 18 G N -1.592 107.194 108.800 -0.022 0.000 2.666 18 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 18 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 18 G C 0.883 175.769 174.900 -0.023 0.000 1.412 18 G CA -0.116 44.968 45.100 -0.026 0.000 0.979 18 G HN 0.104 nan 8.290 nan 0.000 0.507 19 G N 1.639 110.415 108.800 -0.039 0.000 2.391 19 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.261 19 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.261 19 G C 1.158 176.137 174.900 0.132 0.000 0.985 19 G CA 1.944 47.033 45.100 -0.018 0.000 0.638 19 G HN 1.519 nan 8.290 nan 0.000 0.562 20 K N -3.259 117.187 120.400 0.077 0.000 8.320 20 K HA -0.235 4.085 4.320 -0.000 0.000 0.241 20 K C 0.953 177.718 176.600 0.274 0.000 1.508 20 K CA 0.855 57.227 56.287 0.143 0.000 1.051 20 K CB -1.579 30.995 32.500 0.124 0.000 0.437 20 K HN 0.531 nan 8.250 nan 0.000 0.563 21 N N 0.298 118.898 118.700 -0.167 0.000 2.456 21 N HA -0.270 4.470 4.740 -0.000 0.000 0.236 21 N C 0.824 176.296 175.510 -0.065 0.000 1.299 21 N CA 1.581 54.576 53.050 -0.093 0.000 0.822 21 N CB -0.555 37.894 38.487 -0.063 0.000 1.240 21 N HN 0.325 nan 8.380 nan 0.000 0.595 22 F N 0.161 120.011 119.950 -0.167 0.000 2.115 22 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 22 F C 2.513 177.955 175.800 -0.597 0.000 1.092 22 F CA 1.472 59.263 58.000 -0.347 0.000 1.245 22 F CB -0.247 38.507 39.000 -0.410 0.000 0.995 22 F HN 0.231 nan 8.300 nan 0.000 0.481 23 Q N -0.066 119.553 119.800 -0.301 0.000 2.181 23 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 23 Q C 2.564 178.506 176.000 -0.096 0.000 0.980 23 Q CA 1.260 56.909 55.803 -0.256 0.000 0.862 23 Q CB -0.693 27.962 28.738 -0.139 0.000 0.905 23 Q HN 0.339 nan 8.270 nan 0.000 0.429 24 V N 0.881 120.742 119.914 -0.088 0.000 2.453 24 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 24 V C 2.009 178.119 176.094 0.026 0.000 1.048 24 V CA 1.535 63.819 62.300 -0.027 0.000 1.049 24 V CB -0.340 31.454 31.823 -0.048 0.000 0.672 24 V HN 0.355 nan 8.190 nan 0.000 0.457 25 E N -0.815 119.392 120.200 0.012 0.000 2.106 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 25 E C 2.184 178.967 176.600 0.306 0.000 0.984 25 E CA 1.218 57.687 56.400 0.115 0.000 0.806 25 E CB -0.123 29.616 29.700 0.065 0.000 0.750 25 E HN 0.617 nan 8.360 nan 0.000 0.458 26 Y N 0.402 120.749 120.300 0.078 0.000 2.293 26 Y HA -0.054 4.495 4.550 -0.000 0.000 0.291 26 Y C 2.312 178.244 175.900 0.053 0.000 1.137 26 Y CA 0.495 58.641 58.100 0.077 0.000 1.202 26 Y CB -1.001 37.510 38.460 0.084 0.000 0.990 26 Y HN 0.029 nan 8.280 nan 0.000 0.537 27 A N -0.209 122.736 122.820 0.208 0.000 1.902 27 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 27 A C 2.514 180.167 177.584 0.116 0.000 1.181 27 A CA 1.879 53.993 52.037 0.127 0.000 0.623 27 A CB -1.166 17.886 19.000 0.088 0.000 0.818 27 A HN 0.214 nan 8.150 nan 0.000 0.443 28 V N 0.565 120.550 119.914 0.118 0.000 2.392 28 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 28 V C 2.548 178.697 176.094 0.092 0.000 1.059 28 V CA 2.214 64.574 62.300 0.101 0.000 1.051 28 V CB -0.637 31.244 31.823 0.096 0.000 0.658 28 V HN 0.435 nan 8.190 nan 0.000 0.455 29 K N 0.511 120.970 120.400 0.098 0.000 2.032 29 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 29 K C 2.317 178.952 176.600 0.058 0.000 1.048 29 K CA 1.744 58.070 56.287 0.065 0.000 0.927 29 K CB -0.986 31.537 32.500 0.038 0.000 0.712 29 K HN 0.495 nan 8.250 nan 0.000 0.441 30 A N 1.019 123.879 122.820 0.068 0.000 1.978 30 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 30 A C 2.500 180.125 177.584 0.069 0.000 1.170 30 A CA 1.678 53.753 52.037 0.062 0.000 0.636 30 A CB -0.569 18.470 19.000 0.066 0.000 0.810 30 A HN 0.084 nan 8.150 nan 0.000 0.448 31 V N 0.064 120.025 119.914 0.078 0.000 2.379 31 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 31 V C 2.288 178.425 176.094 0.073 0.000 1.044 31 V CA 2.084 64.434 62.300 0.085 0.000 1.036 31 V CB -0.839 31.039 31.823 0.092 0.000 0.664 31 V HN 0.653 nan 8.190 nan 0.000 0.453 32 E N 0.438 120.676 120.200 0.063 0.000 2.204 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 32 E C 1.867 178.491 176.600 0.041 0.000 0.989 32 E CA 0.890 57.320 56.400 0.050 0.000 0.824 32 E CB -0.276 29.451 29.700 0.045 0.000 0.756 32 E HN 0.556 nan 8.360 nan 0.000 0.477 33 N N 1.121 119.847 118.700 0.042 0.000 2.521 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 33 N C 0.298 175.832 175.510 0.041 0.000 1.146 33 N CA 0.227 53.297 53.050 0.034 0.000 0.893 33 N CB 0.280 38.786 38.487 0.031 0.000 0.975 33 N HN 0.037 nan 8.380 nan 0.000 0.451 34 G N -0.797 108.035 108.800 0.052 0.000 2.552 34 G HA2 0.259 4.219 3.960 -0.000 0.000 0.318 34 G HA3 0.259 4.219 3.960 -0.000 0.000 0.318 34 G C -0.475 174.456 174.900 0.052 0.000 1.240 34 G CA -0.298 44.839 45.100 0.061 0.000 1.002 34 G HN 0.061 nan 8.290 nan 0.000 0.493 35 T N -0.167 114.420 114.554 0.056 0.000 2.908 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.325 35 T C 0.851 175.573 174.700 0.037 0.000 1.092 35 T CA 0.657 62.783 62.100 0.043 0.000 1.125 35 T CB 0.544 69.442 68.868 0.050 0.000 1.016 35 T HN 0.633 nan 8.240 nan 0.000 0.550 36 T N 1.795 116.359 114.554 0.017 0.000 2.882 36 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 36 T C -0.355 174.358 174.700 0.022 0.000 0.992 36 T CA -0.644 61.466 62.100 0.017 0.000 1.076 36 T CB 0.245 69.112 68.868 -0.002 0.000 0.961 36 T HN 0.701 nan 8.240 nan 0.000 0.490 37 S N 4.248 119.969 115.700 0.034 0.000 2.556 37 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 37 S C -0.695 173.935 174.600 0.049 0.000 1.135 37 S CA -0.953 57.273 58.200 0.044 0.000 0.858 37 S CB 1.175 64.400 63.200 0.043 0.000 1.114 37 S HN 1.034 nan 8.310 nan 0.000 0.468 38 I N -2.231 118.376 120.570 0.062 0.000 3.354 38 I HA 1.005 5.175 4.170 -0.000 0.000 0.316 38 I C -0.317 175.833 176.117 0.056 0.000 1.182 38 I CA -1.308 60.019 61.300 0.045 0.000 0.942 38 I CB 1.781 39.793 38.000 0.021 0.000 1.299 38 I HN 0.951 nan 8.210 nan 0.000 0.473 39 G N 1.952 110.742 108.800 -0.016 0.000 2.740 39 G HA2 0.712 4.672 3.960 -0.000 0.000 0.296 39 G HA3 0.712 4.672 3.960 -0.000 0.000 0.296 39 G C -1.520 173.289 174.900 -0.151 0.000 1.439 39 G CA -0.506 44.517 45.100 -0.128 0.000 1.066 39 G HN 0.579 nan 8.290 nan 0.000 0.527 40 I N 1.756 122.189 120.570 -0.228 0.000 2.410 40 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 40 I C 0.043 176.054 176.117 -0.175 0.000 1.009 40 I CA -0.805 60.406 61.300 -0.149 0.000 1.111 40 I CB 2.293 40.228 38.000 -0.107 0.000 1.262 40 I HN 0.324 nan 8.210 nan 0.000 0.443 41 K N 6.635 126.962 120.400 -0.122 0.000 2.258 41 K HA 0.442 4.762 4.320 -0.000 0.000 0.284 41 K C -0.209 176.341 176.600 -0.082 0.000 1.051 41 K CA -0.462 55.758 56.287 -0.112 0.000 0.923 41 K CB 0.905 33.351 32.500 -0.091 0.000 1.046 41 K HN 0.870 nan 8.250 nan 0.000 0.474 42 C N 1.777 121.033 119.300 -0.072 0.000 2.604 42 C HA 0.349 4.809 4.460 -0.000 0.000 0.416 42 C C 1.692 176.653 174.990 -0.048 0.000 1.566 42 C CA -0.459 58.530 59.018 -0.048 0.000 1.812 42 C CB 0.040 27.765 27.740 -0.025 0.000 2.028 42 C HN 1.038 nan 8.230 nan 0.000 0.489 43 N N 0.705 119.383 118.700 -0.036 0.000 2.348 43 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 43 N C 0.227 175.712 175.510 -0.042 0.000 1.019 43 N CA 1.626 54.654 53.050 -0.038 0.000 0.880 43 N CB -0.332 38.138 38.487 -0.028 0.000 0.965 43 N HN 0.914 nan 8.380 nan 0.000 0.437 44 D N -1.565 118.810 120.400 -0.041 0.000 2.783 44 D HA 0.269 4.909 4.640 -0.000 0.000 0.306 44 D C 0.175 176.447 176.300 -0.047 0.000 1.633 44 D CA -0.416 53.558 54.000 -0.044 0.000 0.796 44 D CB 0.292 41.066 40.800 -0.044 0.000 1.230 44 D HN 0.301 nan 8.370 nan 0.000 0.441 45 G N -0.691 108.083 108.800 -0.044 0.000 2.435 45 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 45 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 45 G C -1.609 173.263 174.900 -0.046 0.000 1.240 45 G CA -0.044 45.034 45.100 -0.036 0.000 0.872 45 G HN 0.767 nan 8.290 nan 0.000 0.480 46 V N -3.036 116.844 119.914 -0.057 0.000 3.087 46 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 46 V C -0.942 174.982 176.094 -0.283 0.000 1.187 46 V CA -0.999 61.177 62.300 -0.205 0.000 0.999 46 V CB 1.371 33.031 31.823 -0.272 0.000 1.049 46 V HN 1.046 nan 8.190 nan 0.000 0.431 47 V N 2.445 122.080 119.914 -0.464 0.000 2.735 47 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 47 V C -1.015 174.685 176.094 -0.657 0.000 1.061 47 V CA -0.295 61.796 62.300 -0.349 0.000 0.913 47 V CB 1.830 33.569 31.823 -0.140 0.000 1.005 47 V HN 0.810 nan 8.190 nan 0.000 0.428 48 F N 2.176 122.131 119.950 0.008 0.000 2.532 48 F HA 0.891 5.418 4.527 -0.000 0.000 0.321 48 F C 0.300 176.077 175.800 -0.038 0.000 1.089 48 F CA -0.532 57.462 58.000 -0.010 0.000 0.926 48 F CB 2.237 41.238 39.000 0.002 0.000 1.168 48 F HN 0.629 nan 8.300 nan 0.000 0.459 49 A N 1.795 124.697 122.820 0.135 0.000 2.572 49 A HA 0.866 5.186 4.320 -0.000 0.000 0.295 49 A C -1.948 175.682 177.584 0.077 0.000 1.072 49 A CA -0.833 51.252 52.037 0.079 0.000 0.691 49 A CB 2.015 21.044 19.000 0.049 0.000 1.291 49 A HN 0.808 nan 8.150 nan 0.000 0.404 50 V N 0.601 120.556 119.914 0.068 0.000 3.120 50 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 50 V C -0.817 175.319 176.094 0.070 0.000 1.238 50 V CA -0.472 61.860 62.300 0.053 0.000 1.008 50 V CB 1.943 33.781 31.823 0.025 0.000 1.064 50 V HN 1.136 nan 8.190 nan 0.000 0.434 51 E N 4.093 124.323 120.200 0.049 0.000 2.259 51 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 51 E C -0.981 175.674 176.600 0.090 0.000 1.027 51 E CA -0.551 55.886 56.400 0.062 0.000 0.838 51 E CB 1.077 30.731 29.700 -0.078 0.000 1.066 51 E HN 0.603 nan 8.360 nan 0.000 0.401 52 K N 5.198 125.690 120.400 0.154 0.000 2.521 52 K HA 0.301 4.621 4.320 -0.000 0.000 0.248 52 K C -0.611 176.067 176.600 0.130 0.000 0.978 52 K CA -0.489 55.863 56.287 0.108 0.000 0.947 52 K CB 1.144 33.689 32.500 0.075 0.000 1.165 52 K HN 0.527 nan 8.250 nan 0.000 0.445 53 L N 4.365 125.656 121.223 0.112 0.000 2.477 53 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 53 L C 0.347 177.273 176.870 0.093 0.000 1.157 53 L CA -0.264 54.651 54.840 0.124 0.000 0.889 53 L CB 0.217 42.339 42.059 0.105 0.000 1.158 53 L HN 0.445 nan 8.230 nan 0.000 0.473 54 I N 3.997 124.624 120.570 0.094 0.000 2.293 54 I HA -0.013 4.157 4.170 -0.000 0.000 0.299 54 I C 1.554 177.704 176.117 0.057 0.000 1.153 54 I CA 0.287 61.620 61.300 0.056 0.000 1.302 54 I CB 0.233 38.254 38.000 0.036 0.000 1.460 54 I HN 0.679 nan 8.210 nan 0.000 0.552 55 T N 3.148 117.731 114.554 0.049 0.000 2.759 55 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 55 T C 1.011 175.732 174.700 0.035 0.000 1.042 55 T CA 1.475 63.601 62.100 0.043 0.000 1.140 55 T CB 0.137 69.027 68.868 0.038 0.000 0.864 55 T HN 0.676 nan 8.240 nan 0.000 0.455 56 S N -1.585 114.132 115.700 0.029 0.000 2.661 56 S HA 0.365 4.835 4.470 -0.000 0.000 0.268 56 S C -0.172 174.439 174.600 0.017 0.000 1.162 56 S CA -0.828 57.385 58.200 0.023 0.000 0.817 56 S CB 1.045 64.257 63.200 0.020 0.000 1.141 56 S HN -0.177 nan 8.310 nan 0.000 0.477 57 K N 0.953 121.361 120.400 0.014 0.000 2.366 57 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 57 K C 1.710 178.314 176.600 0.007 0.000 1.044 57 K CA 0.676 56.968 56.287 0.008 0.000 0.973 57 K CB -0.618 31.887 32.500 0.008 0.000 0.767 57 K HN 0.602 nan 8.250 nan 0.000 0.475 58 L N 0.608 121.837 121.223 0.009 0.000 2.275 58 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 58 L C 0.445 177.319 176.870 0.008 0.000 1.119 58 L CA 0.047 54.892 54.840 0.009 0.000 0.790 58 L CB -0.335 41.730 42.059 0.010 0.000 0.919 58 L HN -0.007 nan 8.230 nan 0.000 0.443 59 L N 0.458 121.687 121.223 0.010 0.000 2.462 59 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 59 L C 0.121 176.993 176.870 0.003 0.000 1.166 59 L CA 0.472 55.317 54.840 0.009 0.000 0.880 59 L CB 0.738 42.805 42.059 0.013 0.000 1.142 59 L HN -0.228 nan 8.230 nan 0.000 0.473 60 V N 6.841 126.757 119.914 0.002 0.000 2.485 60 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 60 V C -1.795 174.296 176.094 -0.006 0.000 1.022 60 V CA -1.253 61.045 62.300 -0.003 0.000 1.067 60 V CB 0.182 32.003 31.823 -0.003 0.000 0.967 60 V HN 0.682 nan 8.190 nan 0.000 0.479 61 P HA 0.127 nan 4.420 nan 0.000 0.268 61 P C 0.308 177.598 177.300 -0.016 0.000 1.205 61 P CA 0.089 63.179 63.100 -0.017 0.000 0.771 61 P CB 0.370 32.056 31.700 -0.023 0.000 0.858 62 Q N -0.280 119.510 119.800 -0.016 0.000 2.305 62 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 62 Q C 1.027 177.016 176.000 -0.019 0.000 0.663 62 Q CA 1.398 57.193 55.803 -0.015 0.000 1.389 62 Q CB -1.447 27.280 28.738 -0.018 0.000 1.566 62 Q HN 0.538 nan 8.270 nan 0.000 0.755 63 K N 0.760 121.151 120.400 -0.014 0.000 2.056 63 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 63 K C 0.803 177.397 176.600 -0.011 0.000 1.035 63 K CA 0.342 56.619 56.287 -0.017 0.000 0.955 63 K CB -0.166 32.327 32.500 -0.011 0.000 0.769 63 K HN 0.295 nan 8.250 nan 0.000 0.447 64 N N 3.152 121.855 118.700 0.005 0.000 2.736 64 N HA -0.016 4.724 4.740 -0.000 0.000 0.307 64 N C -0.377 175.149 175.510 0.027 0.000 1.212 64 N CA 0.170 53.231 53.050 0.018 0.000 1.158 64 N CB -0.104 38.400 38.487 0.027 0.000 1.460 64 N HN -0.100 nan 8.380 nan 0.000 0.514 65 V N 1.593 121.517 119.914 0.016 0.000 2.740 65 V HA -0.030 4.090 4.120 -0.000 0.000 0.303 65 V C 1.440 177.577 176.094 0.071 0.000 1.054 65 V CA 0.341 62.666 62.300 0.042 0.000 1.106 65 V CB 1.204 33.014 31.823 -0.022 0.000 0.957 65 V HN 0.444 nan 8.190 nan 0.000 0.486 66 K N 2.655 123.112 120.400 0.095 0.000 2.387 66 K HA 0.379 4.699 4.320 -0.000 0.000 0.197 66 K C 0.364 176.946 176.600 -0.031 0.000 1.127 66 K CA -0.017 56.282 56.287 0.019 0.000 0.950 66 K CB 0.460 32.944 32.500 -0.026 0.000 1.017 66 K HN 0.502 nan 8.250 nan 0.000 0.519 67 I N 2.697 123.325 120.570 0.096 0.000 2.556 67 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 67 I C 0.020 176.230 176.117 0.155 0.000 1.114 67 I CA 0.386 61.705 61.300 0.032 0.000 1.418 67 I CB 0.637 38.623 38.000 -0.025 0.000 1.394 67 I HN 0.133 nan 8.210 nan 0.000 0.552 68 Q N 4.337 124.121 119.800 -0.027 0.000 2.348 68 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 68 Q C -1.103 174.773 176.000 -0.208 0.000 1.067 68 Q CA -0.759 55.043 55.803 -0.002 0.000 0.839 68 Q CB 3.367 32.128 28.738 0.038 0.000 1.354 68 Q HN 0.490 nan 8.270 nan 0.000 0.447 69 V N 2.036 121.841 119.914 -0.182 0.000 2.630 69 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 69 V C -1.068 174.893 176.094 -0.221 0.000 1.046 69 V CA -0.468 61.617 62.300 -0.359 0.000 0.934 69 V CB 1.846 33.535 31.823 -0.223 0.000 1.003 69 V HN 0.545 nan 8.190 nan 0.000 0.451 70 V N 6.130 125.869 119.914 -0.292 0.000 2.487 70 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 70 V C 0.169 176.138 176.094 -0.209 0.000 1.028 70 V CA 0.347 62.492 62.300 -0.259 0.000 0.860 70 V CB 1.041 32.604 31.823 -0.433 0.000 0.991 70 V HN 1.224 nan 8.190 nan 0.000 0.427 71 D N 3.534 123.880 120.400 -0.089 0.000 3.639 71 D HA -0.262 4.378 4.640 -0.000 0.000 0.162 71 D C 1.073 177.395 176.300 0.036 0.000 1.054 71 D CA 2.057 56.059 54.000 0.004 0.000 1.085 71 D CB -0.195 40.658 40.800 0.089 0.000 0.547 71 D HN 0.620 nan 8.370 nan 0.000 0.595 72 R N -1.503 119.070 120.500 0.121 0.000 2.487 72 R HA 0.207 4.547 4.340 -0.000 0.000 0.272 72 R C 0.496 176.907 176.300 0.185 0.000 0.928 72 R CA 0.619 56.784 56.100 0.109 0.000 1.077 72 R CB 0.415 30.750 30.300 0.057 0.000 1.265 72 R HN 0.520 nan 8.270 nan 0.000 0.537 73 H N -1.432 117.611 119.070 -0.046 0.000 2.923 73 H HA 0.363 4.919 4.556 -0.000 0.000 0.268 73 H C -0.020 175.290 175.328 -0.031 0.000 1.148 73 H CA -0.397 55.643 56.048 -0.013 0.000 1.146 73 H CB 0.191 29.939 29.762 -0.023 0.000 1.607 73 H HN -0.024 nan 8.280 nan 0.000 0.566 74 I N 0.986 121.337 120.570 -0.364 0.000 2.569 74 I HA 0.558 4.728 4.170 -0.000 0.000 0.296 74 I C 0.144 175.985 176.117 -0.460 0.000 1.028 74 I CA -1.115 59.902 61.300 -0.471 0.000 1.082 74 I CB 2.483 39.982 38.000 -0.835 0.000 1.264 74 I HN 0.248 nan 8.210 nan 0.000 0.429 75 G N 3.903 112.448 108.800 -0.426 0.000 2.452 75 G HA2 0.641 4.601 3.960 -0.000 0.000 0.324 75 G HA3 0.641 4.601 3.960 -0.000 0.000 0.324 75 G C -1.479 172.933 174.900 -0.813 0.000 1.214 75 G CA -0.295 44.334 45.100 -0.785 0.000 0.947 75 G HN 0.648 nan 8.290 nan 0.000 0.478 76 C N 0.855 119.798 119.300 -0.594 0.000 2.535 76 C HA 0.782 5.242 4.460 -0.000 0.000 0.319 76 C C -0.228 174.602 174.990 -0.267 0.000 1.171 76 C CA -0.689 58.156 59.018 -0.288 0.000 1.394 76 C CB 0.846 28.557 27.740 -0.047 0.000 1.990 76 C HN 0.665 nan 8.230 nan 0.000 0.466 77 V N 4.264 124.074 119.914 -0.174 0.000 2.925 77 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 77 V C -1.798 174.232 176.094 -0.107 0.000 1.104 77 V CA -0.337 61.803 62.300 -0.267 0.000 0.954 77 V CB 2.282 34.045 31.823 -0.100 0.000 1.022 77 V HN 0.940 nan 8.190 nan 0.000 0.427 78 Y N 1.488 121.825 120.300 0.061 0.000 2.638 78 Y HA 0.865 5.415 4.550 -0.000 0.000 0.335 78 Y C -0.647 175.292 175.900 0.065 0.000 1.155 78 Y CA -1.259 56.880 58.100 0.065 0.000 1.046 78 Y CB 1.407 39.898 38.460 0.052 0.000 1.303 78 Y HN 0.413 nan 8.280 nan 0.000 0.460 79 S N 0.434 116.303 115.700 0.282 0.000 2.526 79 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 79 S C 0.112 174.826 174.600 0.190 0.000 1.092 79 S CA -0.151 58.166 58.200 0.195 0.000 0.980 79 S CB 1.416 64.687 63.200 0.119 0.000 1.048 79 S HN 1.684 nan 8.310 nan 0.000 0.483 80 G N 1.306 110.202 108.800 0.161 0.000 2.250 80 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.196 80 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.196 80 G C -1.526 173.447 174.900 0.122 0.000 1.308 80 G CA -1.131 44.044 45.100 0.125 0.000 1.207 80 G HN 0.668 nan 8.290 nan 0.000 0.505 81 L N 2.329 123.608 121.223 0.094 0.000 2.456 81 L HA 0.165 4.505 4.340 -0.000 0.000 0.277 81 L C 1.993 178.914 176.870 0.085 0.000 1.124 81 L CA -0.841 54.045 54.840 0.078 0.000 0.880 81 L CB 0.344 42.434 42.059 0.051 0.000 1.192 81 L HN 0.431 nan 8.230 nan 0.000 0.463 82 I N 4.826 125.473 120.570 0.128 0.000 2.091 82 I HA -0.169 4.001 4.170 -0.000 0.000 0.239 82 I C -0.020 176.154 176.117 0.096 0.000 1.061 82 I CA 1.485 62.900 61.300 0.193 0.000 1.317 82 I CB -2.098 36.026 38.000 0.207 0.000 1.031 82 I HN 0.475 nan 8.210 nan 0.000 0.401 83 P HA -0.156 nan 4.420 nan 0.000 0.217 83 P C 1.107 178.437 177.300 0.049 0.000 1.151 83 P CA 1.565 64.704 63.100 0.064 0.000 0.849 83 P CB -0.023 31.710 31.700 0.055 0.000 0.787 84 D N -1.280 119.138 120.400 0.030 0.000 2.178 84 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 84 D C 2.195 178.487 176.300 -0.013 0.000 0.980 84 D CA 1.546 55.608 54.000 0.103 0.000 0.842 84 D CB -1.052 39.832 40.800 0.139 0.000 0.948 84 D HN 0.150 nan 8.370 nan 0.000 0.472 85 G N 0.376 108.947 108.800 -0.383 0.000 2.404 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 85 G C 1.704 176.239 174.900 -0.609 0.000 1.174 85 G CA 0.295 44.692 45.100 -1.172 0.000 0.780 85 G HN 0.198 nan 8.290 nan 0.000 0.537 86 R N -0.613 119.775 120.500 -0.187 0.000 2.083 86 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 86 R C 2.321 178.630 176.300 0.015 0.000 1.137 86 R CA 1.561 57.676 56.100 0.026 0.000 0.951 86 R CB -0.640 29.717 30.300 0.095 0.000 0.851 86 R HN 0.584 nan 8.270 nan 0.000 0.434 87 H N 0.664 119.729 119.070 -0.008 0.000 2.321 87 H HA -0.178 4.378 4.556 -0.000 0.000 0.295 87 H C 1.871 177.208 175.328 0.016 0.000 1.102 87 H CA 1.933 58.020 56.048 0.066 0.000 1.266 87 H CB -0.145 29.732 29.762 0.192 0.000 1.363 87 H HN 0.078 nan 8.280 nan 0.000 0.492 88 L N -0.137 121.061 121.223 -0.043 0.000 2.141 88 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 88 L C 2.253 178.954 176.870 -0.282 0.000 1.094 88 L CA 1.115 55.788 54.840 -0.279 0.000 0.763 88 L CB -0.524 41.234 42.059 -0.501 0.000 0.908 88 L HN 0.290 nan 8.230 nan 0.000 0.437 89 V N -0.314 119.496 119.914 -0.174 0.000 2.379 89 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 89 V C 2.165 178.188 176.094 -0.119 0.000 1.044 89 V CA 1.928 64.169 62.300 -0.098 0.000 1.036 89 V CB -0.814 31.015 31.823 0.010 0.000 0.664 89 V HN 0.533 nan 8.190 nan 0.000 0.453 90 N N 0.119 118.736 118.700 -0.138 0.000 2.104 90 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 90 N C 2.023 177.404 175.510 -0.215 0.000 1.024 90 N CA 1.425 54.388 53.050 -0.145 0.000 0.853 90 N CB -0.177 38.224 38.487 -0.144 0.000 1.008 90 N HN 0.271 nan 8.380 nan 0.000 0.424 91 R N 1.053 121.343 120.500 -0.349 0.000 2.073 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 91 R C 2.171 178.258 176.300 -0.355 0.000 1.134 91 R CA 1.756 57.570 56.100 -0.476 0.000 0.952 91 R CB -1.050 28.726 30.300 -0.874 0.000 0.850 91 R HN 0.221 nan 8.270 nan 0.000 0.433 92 G N 0.107 108.731 108.800 -0.293 0.000 2.442 92 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 92 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 92 G C 1.454 176.397 174.900 0.072 0.000 1.141 92 G CA 0.910 45.944 45.100 -0.110 0.000 0.763 92 G HN 0.356 nan 8.290 nan 0.000 0.554 93 R N 0.369 120.858 120.500 -0.018 0.000 2.073 93 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 93 R C 2.611 178.898 176.300 -0.021 0.000 1.134 93 R CA 1.531 57.620 56.100 -0.018 0.000 0.952 93 R CB -0.280 29.995 30.300 -0.042 0.000 0.850 93 R HN 0.491 nan 8.270 nan 0.000 0.433 94 E N 0.242 120.404 120.200 -0.063 0.000 2.077 94 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 94 E C 1.900 178.479 176.600 -0.034 0.000 0.989 94 E CA 0.941 57.306 56.400 -0.058 0.000 0.800 94 E CB -0.009 29.633 29.700 -0.097 0.000 0.746 94 E HN 0.191 nan 8.360 nan 0.000 0.452 95 E N 0.986 121.151 120.200 -0.058 0.000 2.058 95 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 95 E C 1.884 178.538 176.600 0.090 0.000 0.997 95 E CA 1.482 57.867 56.400 -0.024 0.000 0.801 95 E CB -0.275 29.350 29.700 -0.125 0.000 0.746 95 E HN 0.270 nan 8.360 nan 0.000 0.450 96 A N 0.588 123.479 122.820 0.120 0.000 1.855 96 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 96 A C 2.437 180.102 177.584 0.137 0.000 1.191 96 A CA 2.202 54.325 52.037 0.142 0.000 0.613 96 A CB -1.119 17.926 19.000 0.074 0.000 0.829 96 A HN 0.342 nan 8.150 nan 0.000 0.442 97 A N -0.371 122.493 122.820 0.072 0.000 1.892 97 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 97 A C 2.533 180.148 177.584 0.052 0.000 1.188 97 A CA 2.594 54.661 52.037 0.049 0.000 0.631 97 A CB -1.145 17.863 19.000 0.014 0.000 0.822 97 A HN 0.765 nan 8.150 nan 0.000 0.447 98 S N -1.534 114.195 115.700 0.048 0.000 2.359 98 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 98 S C 1.829 176.439 174.600 0.018 0.000 1.035 98 S CA 1.814 60.023 58.200 0.015 0.000 1.018 98 S CB -0.566 62.643 63.200 0.015 0.000 0.876 98 S HN 0.595 nan 8.310 nan 0.000 0.448 99 F N 2.260 122.204 119.950 -0.010 0.000 2.102 99 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 99 F C 2.375 178.196 175.800 0.035 0.000 1.105 99 F CA 2.094 60.125 58.000 0.052 0.000 1.239 99 F CB -0.485 38.610 39.000 0.159 0.000 0.991 99 F HN 0.204 nan 8.300 nan 0.000 0.474 100 K N 0.637 121.225 120.400 0.313 0.000 2.097 100 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 100 K C 2.347 178.952 176.600 0.007 0.000 1.050 100 K CA 1.534 57.935 56.287 0.190 0.000 0.938 100 K CB -0.284 32.302 32.500 0.143 0.000 0.718 100 K HN 0.264 nan 8.250 nan 0.000 0.442 101 K N 0.511 120.886 120.400 -0.042 0.000 2.063 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 101 K C 2.122 178.616 176.600 -0.177 0.000 1.048 101 K CA 1.422 57.654 56.287 -0.090 0.000 0.928 101 K CB -0.078 32.371 32.500 -0.084 0.000 0.713 101 K HN 0.144 nan 8.250 nan 0.000 0.442 102 L N -0.249 120.764 121.223 -0.350 0.000 2.168 102 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 102 L C 1.304 177.859 176.870 -0.526 0.000 1.078 102 L CA 1.385 55.902 54.840 -0.538 0.000 0.780 102 L CB -0.121 41.404 42.059 -0.889 0.000 0.939 102 L HN 0.155 nan 8.230 nan 0.000 0.451 103 Y N -0.781 119.356 120.300 -0.271 0.000 2.457 103 Y HA 0.193 4.743 4.550 -0.000 0.000 0.263 103 Y C 1.836 177.673 175.900 -0.105 0.000 1.164 103 Y CA 0.040 57.984 58.100 -0.260 0.000 1.274 103 Y CB -0.059 38.067 38.460 -0.557 0.000 1.097 103 Y HN 0.182 nan 8.280 nan 0.000 0.523 104 K N -0.075 120.349 120.400 0.041 0.000 5.503 104 K HA -0.269 4.051 4.320 -0.000 0.000 0.447 104 K C 0.537 177.190 176.600 0.089 0.000 0.396 104 K CA 2.040 58.356 56.287 0.050 0.000 1.904 104 K CB -1.848 30.675 32.500 0.037 0.000 0.786 104 K HN 0.319 nan 8.250 nan 0.000 0.639 105 T N 3.226 117.865 114.554 0.141 0.000 2.916 105 T HA 0.368 4.718 4.350 -0.000 0.000 0.303 105 T C -2.466 172.357 174.700 0.204 0.000 1.025 105 T CA -1.295 60.893 62.100 0.147 0.000 1.142 105 T CB 0.684 69.652 68.868 0.167 0.000 0.947 105 T HN 0.272 nan 8.240 nan 0.000 0.544 106 P HA 0.149 nan 4.420 nan 0.000 0.269 106 P C 0.253 177.560 177.300 0.011 0.000 1.209 106 P CA -0.407 62.668 63.100 -0.042 0.000 0.776 106 P CB 0.401 31.879 31.700 -0.370 0.000 0.876 107 I N 3.904 124.469 120.570 -0.008 0.000 2.668 107 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 107 I C -2.053 173.987 176.117 -0.129 0.000 1.168 107 I CA -1.927 59.155 61.300 -0.364 0.000 1.424 107 I CB 0.408 38.123 38.000 -0.474 0.000 1.377 107 I HN 0.215 nan 8.210 nan 0.000 0.560 108 P HA 0.009 nan 4.420 nan 0.000 0.268 108 P C 0.751 177.976 177.300 -0.125 0.000 1.205 108 P CA -0.281 62.751 63.100 -0.113 0.000 0.771 108 P CB 0.489 32.117 31.700 -0.119 0.000 0.858 109 I N 4.251 124.745 120.570 -0.127 0.000 2.208 109 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 109 I C -0.821 175.263 176.117 -0.056 0.000 1.097 109 I CA 1.852 63.120 61.300 -0.053 0.000 1.363 109 I CB -2.875 35.132 38.000 0.011 0.000 1.051 109 I HN 0.362 nan 8.210 nan 0.000 0.413 110 P HA -0.080 nan 4.420 nan 0.000 0.215 110 P C 1.825 179.041 177.300 -0.140 0.000 1.157 110 P CA 2.013 65.066 63.100 -0.078 0.000 0.863 110 P CB 0.014 31.735 31.700 0.034 0.000 0.787 111 A N -1.050 121.699 122.820 -0.119 0.000 1.902 111 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 111 A C 2.131 179.614 177.584 -0.169 0.000 1.181 111 A CA 1.488 53.447 52.037 -0.131 0.000 0.623 111 A CB -1.889 16.984 19.000 -0.212 0.000 0.818 111 A HN 0.162 nan 8.150 nan 0.000 0.443 112 F N 0.979 120.737 119.950 -0.321 0.000 2.171 112 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 112 F C 2.469 178.012 175.800 -0.428 0.000 1.090 112 F CA 1.031 58.825 58.000 -0.342 0.000 1.293 112 F CB -0.421 38.391 39.000 -0.314 0.000 1.013 112 F HN 0.249 nan 8.300 nan 0.000 0.486 113 A N -0.176 122.380 122.820 -0.439 0.000 1.877 113 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 113 A C 1.930 178.959 177.584 -0.926 0.000 1.186 113 A CA 2.118 53.710 52.037 -0.743 0.000 0.620 113 A CB -1.293 17.012 19.000 -1.158 0.000 0.822 113 A HN 0.484 nan 8.150 nan 0.000 0.443 114 D N -1.173 118.873 120.400 -0.590 0.000 2.178 114 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 114 D C 2.187 178.344 176.300 -0.239 0.000 0.974 114 D CA 0.879 54.726 54.000 -0.254 0.000 0.841 114 D CB 0.011 40.799 40.800 -0.019 0.000 0.953 114 D HN 0.169 nan 8.370 nan 0.000 0.478 115 R N 0.035 120.328 120.500 -0.344 0.000 2.080 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 115 R C 2.506 178.580 176.300 -0.376 0.000 1.137 115 R CA 0.746 56.656 56.100 -0.316 0.000 0.943 115 R CB -1.093 28.974 30.300 -0.388 0.000 0.846 115 R HN 0.356 nan 8.270 nan 0.000 0.431 116 L N -0.407 120.423 121.223 -0.654 0.000 2.083 116 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 116 L C 2.522 179.223 176.870 -0.281 0.000 1.083 116 L CA 1.411 55.906 54.840 -0.576 0.000 0.752 116 L CB -0.928 40.593 42.059 -0.898 0.000 0.899 116 L HN 0.333 nan 8.230 nan 0.000 0.433 117 G N -0.774 107.875 108.800 -0.251 0.000 2.459 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 117 G C 1.465 176.404 174.900 0.065 0.000 1.183 117 G CA 0.263 45.383 45.100 0.032 0.000 0.776 117 G HN 0.287 nan 8.290 nan 0.000 0.552 118 Q N -0.586 119.245 119.800 0.052 0.000 2.124 118 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 118 Q C 2.225 178.304 176.000 0.131 0.000 0.977 118 Q CA 1.237 57.086 55.803 0.077 0.000 0.850 118 Q CB -0.479 28.298 28.738 0.066 0.000 0.901 118 Q HN 0.659 nan 8.270 nan 0.000 0.429 119 Y N 1.183 121.476 120.300 -0.011 0.000 2.163 119 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 119 Y C 2.267 178.272 175.900 0.175 0.000 1.136 119 Y CA 1.035 59.175 58.100 0.067 0.000 1.147 119 Y CB -0.219 38.215 38.460 -0.044 0.000 0.987 119 Y HN -0.168 nan 8.280 nan 0.000 0.509 120 V N 0.759 120.720 119.914 0.078 0.000 2.427 120 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 120 V C 2.452 178.622 176.094 0.126 0.000 1.051 120 V CA 2.175 64.512 62.300 0.061 0.000 1.048 120 V CB -0.686 31.112 31.823 -0.042 0.000 0.666 120 V HN 0.440 nan 8.190 nan 0.000 0.456 121 Q N 0.222 120.070 119.800 0.078 0.000 2.170 121 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 121 Q C 2.239 178.251 176.000 0.020 0.000 0.976 121 Q CA 1.899 57.725 55.803 0.039 0.000 0.858 121 Q CB -0.221 28.528 28.738 0.019 0.000 0.907 121 Q HN 0.623 nan 8.270 nan 0.000 0.433 122 A N 0.092 122.952 122.820 0.067 0.000 1.933 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 122 A C 1.168 178.746 177.584 -0.010 0.000 1.175 122 A CA 1.501 53.555 52.037 0.030 0.000 0.628 122 A CB -0.802 18.253 19.000 0.092 0.000 0.814 122 A HN 0.466 nan 8.150 nan 0.000 0.444 123 H N -0.085 118.933 119.070 -0.086 0.000 2.612 123 H HA 0.159 4.715 4.556 -0.000 0.000 0.285 123 H C 1.162 176.420 175.328 -0.115 0.000 1.066 123 H CA 1.168 57.153 56.048 -0.106 0.000 1.180 123 H CB -0.231 29.417 29.762 -0.190 0.000 1.312 123 H HN 0.585 nan 8.280 nan 0.000 0.606 124 T N -3.588 110.927 114.554 -0.064 0.000 3.275 124 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 124 T C 1.012 175.561 174.700 -0.252 0.000 0.988 124 T CA -0.202 61.821 62.100 -0.128 0.000 0.936 124 T CB -0.285 68.525 68.868 -0.096 0.000 1.159 124 T HN 0.237 nan 8.240 nan 0.000 0.519 125 L N -0.338 120.647 121.223 -0.397 0.000 2.609 125 L HA 0.487 4.827 4.340 -0.000 0.000 0.230 125 L C -0.516 175.876 176.870 -0.796 0.000 1.087 125 L CA -0.118 54.313 54.840 -0.682 0.000 0.874 125 L CB 0.301 41.759 42.059 -1.001 0.000 1.114 125 L HN 0.272 nan 8.230 nan 0.000 0.488 126 Y N -1.208 119.019 120.300 -0.121 0.000 2.512 126 Y HA 0.183 4.733 4.550 -0.000 0.000 0.348 126 Y C 0.790 176.623 175.900 -0.112 0.000 0.990 126 Y CA -1.548 56.485 58.100 -0.112 0.000 1.033 126 Y CB 0.733 39.118 38.460 -0.125 0.000 1.259 126 Y HN -0.026 nan 8.280 nan 0.000 0.461 127 N N -1.162 117.579 118.700 0.068 0.000 2.398 127 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 127 N C 0.667 176.173 175.510 -0.006 0.000 1.122 127 N CA 0.621 53.673 53.050 0.004 0.000 0.866 127 N CB 0.171 38.653 38.487 -0.009 0.000 0.970 127 N HN 0.507 nan 8.380 nan 0.000 0.462 128 S N -0.276 115.427 115.700 0.005 0.000 2.558 128 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 128 S C 0.769 175.328 174.600 -0.069 0.000 0.975 128 S CA -0.039 58.134 58.200 -0.045 0.000 0.912 128 S CB -0.352 62.797 63.200 -0.084 0.000 0.776 128 S HN 0.278 nan 8.310 nan 0.000 0.526 129 V N -1.201 118.676 119.914 -0.061 0.000 3.126 129 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 129 V C -0.488 175.555 176.094 -0.086 0.000 1.138 129 V CA -1.562 60.676 62.300 -0.103 0.000 1.034 129 V CB 1.705 33.414 31.823 -0.190 0.000 1.075 129 V HN 0.331 nan 8.190 nan 0.000 0.442 130 R N 1.551 121.986 120.500 -0.109 0.000 2.604 130 R HA 0.694 5.034 4.340 -0.000 0.000 0.287 130 R C -2.760 173.447 176.300 -0.154 0.000 0.970 130 R CA -1.786 54.246 56.100 -0.113 0.000 0.946 130 R CB 2.052 32.279 30.300 -0.122 0.000 1.127 130 R HN 0.628 nan 8.270 nan 0.000 0.473 131 P HA 0.106 nan 4.420 nan 0.000 0.274 131 P C -0.992 176.189 177.300 -0.198 0.000 1.256 131 P CA -0.187 62.853 63.100 -0.100 0.000 0.795 131 P CB 0.364 32.054 31.700 -0.017 0.000 1.038 132 F N -0.163 119.739 119.950 -0.081 0.000 2.456 132 F HA 0.298 4.825 4.527 -0.000 0.000 0.358 132 F C 1.774 177.548 175.800 -0.044 0.000 1.095 132 F CA 0.422 58.363 58.000 -0.098 0.000 1.216 132 F CB 0.174 39.096 39.000 -0.131 0.000 1.125 132 F HN 0.284 nan 8.300 nan 0.000 0.549 133 G N 3.204 112.077 108.800 0.122 0.000 3.530 133 G HA2 0.428 4.388 3.960 -0.000 0.000 0.269 133 G HA3 0.428 4.388 3.960 -0.000 0.000 0.269 133 G C -0.715 174.248 174.900 0.106 0.000 1.314 133 G CA 0.067 45.224 45.100 0.094 0.000 1.441 133 G HN 0.579 nan 8.290 nan 0.000 0.595 134 V N -4.362 115.626 119.914 0.122 0.000 3.204 134 V HA 0.824 4.944 4.120 -0.000 0.000 0.298 134 V C -0.697 175.458 176.094 0.101 0.000 1.328 134 V CA -1.086 61.275 62.300 0.101 0.000 1.035 134 V CB 1.743 33.584 31.823 0.031 0.000 1.095 134 V HN -0.034 nan 8.190 nan 0.000 0.442 135 S N 0.826 116.602 115.700 0.128 0.000 2.502 135 S HA 0.811 5.281 4.470 -0.000 0.000 0.304 135 S C -0.314 174.393 174.600 0.178 0.000 1.097 135 S CA -0.406 57.871 58.200 0.128 0.000 1.045 135 S CB 1.788 65.055 63.200 0.113 0.000 1.019 135 S HN 1.004 nan 8.310 nan 0.000 0.481 136 T N 3.472 118.142 114.554 0.193 0.000 2.807 136 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 136 T C -0.367 174.524 174.700 0.317 0.000 0.993 136 T CA -0.357 61.914 62.100 0.285 0.000 0.970 136 T CB 0.648 69.672 68.868 0.261 0.000 0.950 136 T HN 0.425 nan 8.240 nan 0.000 0.441 137 I N 4.805 125.540 120.570 0.275 0.000 2.354 137 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 137 I C -0.703 175.595 176.117 0.301 0.000 0.989 137 I CA -0.807 60.620 61.300 0.213 0.000 1.188 137 I CB 0.881 38.994 38.000 0.188 0.000 1.342 137 I HN 0.675 nan 8.210 nan 0.000 0.457 138 F N 3.772 123.874 119.950 0.253 0.000 2.713 138 F HA 0.955 5.482 4.527 -0.000 0.000 0.311 138 F C -0.354 175.675 175.800 0.383 0.000 1.141 138 F CA -0.673 57.389 58.000 0.102 0.000 0.939 138 F CB 1.356 40.381 39.000 0.042 0.000 1.325 138 F HN 0.623 nan 8.300 nan 0.000 0.453 139 G N -0.677 108.393 108.800 0.449 0.000 2.324 139 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 139 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 139 G C -1.059 174.051 174.900 0.350 0.000 1.297 139 G CA 0.089 45.453 45.100 0.440 0.000 0.853 139 G HN 2.169 nan 8.290 nan 0.000 0.535 140 G N -2.303 106.656 108.800 0.264 0.000 2.341 140 G HA2 0.621 4.581 3.960 -0.000 0.000 0.299 140 G HA3 0.621 4.581 3.960 -0.000 0.000 0.299 140 G C -1.701 173.314 174.900 0.192 0.000 1.274 140 G CA 0.320 45.522 45.100 0.171 0.000 0.853 140 G HN 1.469 nan 8.290 nan 0.000 0.493 141 V N 1.651 121.667 119.914 0.170 0.000 2.532 141 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 141 V C -0.311 175.920 176.094 0.230 0.000 1.041 141 V CA 0.081 62.490 62.300 0.182 0.000 0.926 141 V CB 1.434 33.318 31.823 0.102 0.000 0.992 141 V HN 1.135 nan 8.190 nan 0.000 0.457 142 D N 1.865 122.399 120.400 0.222 0.000 2.812 142 D HA 0.206 4.846 4.640 -0.000 0.000 0.318 142 D C 0.815 177.198 176.300 0.138 0.000 1.234 142 D CA -0.818 53.290 54.000 0.180 0.000 0.989 142 D CB 0.906 41.797 40.800 0.152 0.000 1.442 142 D HN 0.234 nan 8.370 nan 0.000 0.537 143 K N -0.734 119.726 120.400 0.100 0.000 2.207 143 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 143 K C -0.419 176.237 176.600 0.093 0.000 1.046 143 K CA 1.943 58.278 56.287 0.080 0.000 0.929 143 K CB -0.619 31.922 32.500 0.068 0.000 0.720 143 K HN 0.587 nan 8.250 nan 0.000 0.463 144 N N -0.952 117.834 118.700 0.143 0.000 2.726 144 N HA 0.341 5.081 4.740 -0.000 0.000 0.253 144 N C -0.433 175.165 175.510 0.148 0.000 1.530 144 N CA 0.056 53.184 53.050 0.130 0.000 0.772 144 N CB 1.252 39.807 38.487 0.113 0.000 1.220 144 N HN 0.302 nan 8.380 nan 0.000 0.508 145 G N -0.330 108.525 108.800 0.093 0.000 2.631 145 G HA2 0.405 4.365 3.960 -0.000 0.000 0.504 145 G HA3 0.405 4.365 3.960 -0.000 0.000 0.504 145 G C -1.055 173.847 174.900 0.003 0.000 1.306 145 G CA -0.539 44.552 45.100 -0.014 0.000 0.897 145 G HN 0.868 nan 8.290 nan 0.000 0.520 146 A N -0.188 122.551 122.820 -0.135 0.000 2.294 146 A HA 0.936 5.256 4.320 -0.000 0.000 0.330 146 A C -0.354 177.074 177.584 -0.260 0.000 1.133 146 A CA -0.082 51.936 52.037 -0.032 0.000 0.836 146 A CB 1.152 20.129 19.000 -0.038 0.000 1.190 146 A HN 1.508 nan 8.150 nan 0.000 0.492 147 H N -0.696 118.405 119.070 0.052 0.000 2.865 147 H HA 0.590 5.146 4.556 -0.000 0.000 0.362 147 H C -1.311 174.018 175.328 0.002 0.000 1.114 147 H CA -0.437 55.623 56.048 0.020 0.000 1.208 147 H CB 1.535 31.401 29.762 0.172 0.000 1.727 147 H HN 0.577 nan 8.280 nan 0.000 0.534 148 L N 2.996 124.178 121.223 -0.068 0.000 2.365 148 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 148 L C -1.723 174.975 176.870 -0.286 0.000 1.000 148 L CA -0.440 54.355 54.840 -0.076 0.000 0.819 148 L CB 0.763 42.782 42.059 -0.068 0.000 1.284 148 L HN 0.628 nan 8.230 nan 0.000 0.418 149 Y N 4.179 124.327 120.300 -0.254 0.000 2.588 149 Y HA 0.695 5.245 4.550 -0.000 0.000 0.343 149 Y C -0.499 175.132 175.900 -0.448 0.000 1.065 149 Y CA -0.667 57.209 58.100 -0.374 0.000 1.038 149 Y CB 2.329 40.240 38.460 -0.915 0.000 1.297 149 Y HN 0.583 nan 8.280 nan 0.000 0.467 150 M N 3.612 123.226 119.600 0.024 0.000 2.267 150 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 150 M C -2.413 174.035 176.300 0.246 0.000 1.043 150 M CA -0.932 54.362 55.300 -0.010 0.000 0.928 150 M CB 1.503 33.877 32.600 -0.378 0.000 1.613 150 M HN 0.625 nan 8.290 nan 0.000 0.450 151 L N 4.838 126.230 121.223 0.281 0.000 2.333 151 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 151 L C -0.813 176.158 176.870 0.168 0.000 1.004 151 L CA 0.068 55.073 54.840 0.275 0.000 0.820 151 L CB 1.404 43.621 42.059 0.263 0.000 1.247 151 L HN 0.637 nan 8.230 nan 0.000 0.416 152 E N 5.029 125.316 120.200 0.146 0.000 2.280 152 E HA 0.386 4.736 4.350 -0.000 0.000 0.261 152 E C -2.069 174.587 176.600 0.093 0.000 1.088 152 E CA -2.239 54.229 56.400 0.114 0.000 0.915 152 E CB 0.468 30.237 29.700 0.114 0.000 1.141 152 E HN 0.408 nan 8.360 nan 0.000 0.433 153 P HA -0.125 nan 4.420 nan 0.000 0.223 153 P C 1.038 178.389 177.300 0.085 0.000 1.144 153 P CA 1.349 64.514 63.100 0.109 0.000 0.783 153 P CB 0.194 31.957 31.700 0.105 0.000 0.771 154 S N -2.221 113.514 115.700 0.059 0.000 2.603 154 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 154 S C 1.711 176.325 174.600 0.024 0.000 0.967 154 S CA 0.580 58.797 58.200 0.029 0.000 0.920 154 S CB -1.116 62.095 63.200 0.018 0.000 0.773 154 S HN 0.269 nan 8.310 nan 0.000 0.529 155 G N 0.677 109.504 108.800 0.046 0.000 2.176 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 155 G C 0.134 175.051 174.900 0.028 0.000 0.979 155 G CA 0.223 45.351 45.100 0.047 0.000 0.641 155 G HN 0.923 nan 8.290 nan 0.000 0.530 156 S N 0.317 116.004 115.700 -0.022 0.000 2.565 156 S HA 0.712 5.182 4.470 -0.000 0.000 0.276 156 S C -0.178 174.365 174.600 -0.094 0.000 1.326 156 S CA 0.399 58.495 58.200 -0.174 0.000 1.045 156 S CB 0.479 63.613 63.200 -0.111 0.000 0.918 156 S HN 1.640 nan 8.310 nan 0.000 0.505 157 Y N 1.246 121.326 120.300 -0.367 0.000 2.624 157 Y HA 0.797 5.347 4.550 -0.000 0.000 0.334 157 Y C -1.757 173.941 175.900 -0.337 0.000 1.155 157 Y CA -1.821 56.194 58.100 -0.142 0.000 1.046 157 Y CB 0.304 38.794 38.460 0.051 0.000 1.316 157 Y HN 0.691 nan 8.280 nan 0.000 0.457 158 W N 0.375 122.059 121.300 0.640 0.000 3.025 158 W HA 0.688 5.348 4.660 -0.000 0.000 0.343 158 W C -0.142 176.634 176.519 0.430 0.000 1.246 158 W CA -1.377 56.214 57.345 0.409 0.000 1.178 158 W CB 1.985 31.466 29.460 0.035 0.000 1.463 158 W HN 0.941 nan 8.180 nan 0.000 0.578 159 G N 0.492 109.476 108.800 0.308 0.000 2.444 159 G HA2 0.532 4.492 3.960 -0.000 0.000 0.268 159 G HA3 0.532 4.492 3.960 -0.000 0.000 0.268 159 G C -1.976 172.852 174.900 -0.121 0.000 1.203 159 G CA 0.022 45.006 45.100 -0.192 0.000 0.835 159 G HN 0.331 nan 8.290 nan 0.000 0.543 160 Y N -0.356 119.832 120.300 -0.185 0.000 2.545 160 Y HA 0.380 4.930 4.550 -0.000 0.000 0.348 160 Y C 1.243 177.077 175.900 -0.111 0.000 1.002 160 Y CA -1.011 57.034 58.100 -0.092 0.000 1.039 160 Y CB 2.732 41.168 38.460 -0.040 0.000 1.271 160 Y HN 0.523 nan 8.280 nan 0.000 0.467 161 K N 1.005 121.444 120.400 0.065 0.000 2.137 161 K HA 0.297 4.617 4.320 -0.000 0.000 0.202 161 K C 0.419 177.034 176.600 0.025 0.000 1.052 161 K CA 0.829 57.119 56.287 0.005 0.000 0.961 161 K CB 0.354 32.846 32.500 -0.015 0.000 0.741 161 K HN 0.790 nan 8.250 nan 0.000 0.452 162 G N -0.362 108.493 108.800 0.091 0.000 2.720 162 G HA2 0.653 4.613 3.960 -0.000 0.000 0.295 162 G HA3 0.653 4.613 3.960 -0.000 0.000 0.295 162 G C -1.946 173.006 174.900 0.086 0.000 1.437 162 G CA -0.447 44.683 45.100 0.049 0.000 0.886 162 G HN 0.136 nan 8.290 nan 0.000 0.509 163 A N -0.515 122.296 122.820 -0.015 0.000 2.572 163 A HA 1.077 5.397 4.320 -0.000 0.000 0.295 163 A C -0.473 177.076 177.584 -0.060 0.000 1.072 163 A CA -0.005 51.968 52.037 -0.108 0.000 0.691 163 A CB 1.709 20.482 19.000 -0.377 0.000 1.291 163 A HN 2.489 nan 8.150 nan 0.000 0.404 164 A N 0.094 122.884 122.820 -0.050 0.000 2.572 164 A HA 0.965 5.285 4.320 -0.000 0.000 0.295 164 A C -0.521 177.065 177.584 0.003 0.000 1.072 164 A CA 0.039 52.072 52.037 -0.006 0.000 0.691 164 A CB 1.649 20.656 19.000 0.013 0.000 1.291 164 A HN 2.016 nan 8.150 nan 0.000 0.404 165 T N -0.685 113.883 114.554 0.025 0.000 2.840 165 T HA 0.767 5.117 4.350 -0.000 0.000 0.317 165 T C -0.023 174.705 174.700 0.046 0.000 1.401 165 T CA 1.145 63.269 62.100 0.040 0.000 1.028 165 T CB 1.184 70.085 68.868 0.055 0.000 1.317 165 T HN 2.884 nan 8.240 nan 0.000 0.495 166 G N 2.641 111.471 108.800 0.050 0.000 2.526 166 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.250 166 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.250 166 G C 0.309 175.227 174.900 0.030 0.000 1.289 166 G CA 0.504 45.631 45.100 0.046 0.000 0.947 166 G HN 0.981 nan 8.290 nan 0.000 0.517 167 K N -0.174 120.239 120.400 0.021 0.000 2.032 167 K HA -0.060 4.260 4.320 -0.000 0.000 0.218 167 K C 2.281 178.879 176.600 -0.004 0.000 1.054 167 K CA 2.986 59.276 56.287 0.005 0.000 0.941 167 K CB -0.925 31.571 32.500 -0.007 0.000 0.720 167 K HN 1.346 nan 8.250 nan 0.000 0.449 168 G N -0.004 108.790 108.800 -0.010 0.000 3.814 168 G HA2 0.018 3.978 3.960 -0.000 0.000 0.293 168 G HA3 0.018 3.978 3.960 -0.000 0.000 0.293 168 G C 0.785 175.687 174.900 0.003 0.000 1.243 168 G CA -0.108 44.984 45.100 -0.013 0.000 1.053 168 G HN 0.367 nan 8.290 nan 0.000 0.562 169 R N -0.326 120.182 120.500 0.013 0.000 2.152 169 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 169 R C 1.665 177.979 176.300 0.023 0.000 1.117 169 R CA 1.424 57.537 56.100 0.022 0.000 0.981 169 R CB -0.157 30.161 30.300 0.030 0.000 0.870 169 R HN 0.340 nan 8.270 nan 0.000 0.451 170 Q N 1.170 120.982 119.800 0.019 0.000 2.046 170 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 170 Q C 2.313 178.324 176.000 0.018 0.000 0.975 170 Q CA 2.230 58.045 55.803 0.020 0.000 0.836 170 Q CB -0.046 28.701 28.738 0.015 0.000 0.896 170 Q HN 0.343 nan 8.270 nan 0.000 0.428 171 S N 1.238 116.945 115.700 0.012 0.000 2.351 171 S HA -0.232 4.238 4.470 -0.000 0.000 0.220 171 S C 2.146 176.759 174.600 0.021 0.000 1.035 171 S CA 1.152 59.360 58.200 0.014 0.000 1.031 171 S CB -0.824 62.380 63.200 0.007 0.000 0.928 171 S HN 0.519 nan 8.310 nan 0.000 0.433 172 A N 2.111 124.944 122.820 0.022 0.000 1.873 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 172 A C 2.098 179.699 177.584 0.029 0.000 1.193 172 A CA 1.863 53.916 52.037 0.027 0.000 0.629 172 A CB -0.656 18.358 19.000 0.024 0.000 0.826 172 A HN 0.473 nan 8.150 nan 0.000 0.447 173 K N -0.522 119.896 120.400 0.030 0.000 2.103 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 173 K C 2.293 178.913 176.600 0.032 0.000 1.048 173 K CA 1.131 57.440 56.287 0.037 0.000 0.930 173 K CB -0.338 32.188 32.500 0.043 0.000 0.716 173 K HN 0.496 nan 8.250 nan 0.000 0.444 174 A N 1.744 124.580 122.820 0.027 0.000 1.855 174 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 174 A C 1.941 179.539 177.584 0.023 0.000 1.191 174 A CA 1.379 53.429 52.037 0.022 0.000 0.613 174 A CB -0.315 18.696 19.000 0.019 0.000 0.829 174 A HN 0.160 nan 8.150 nan 0.000 0.442 175 E N 0.019 120.235 120.200 0.027 0.000 2.118 175 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 175 E C 1.978 178.596 176.600 0.029 0.000 0.992 175 E CA 0.760 57.179 56.400 0.032 0.000 0.804 175 E CB -0.477 29.248 29.700 0.041 0.000 0.741 175 E HN 0.416 nan 8.360 nan 0.000 0.458 176 L N 1.305 122.545 121.223 0.028 0.000 2.056 176 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 176 L C 2.181 179.064 176.870 0.021 0.000 1.078 176 L CA 1.566 56.420 54.840 0.024 0.000 0.749 176 L CB -1.167 40.910 42.059 0.030 0.000 0.901 176 L HN 0.187 nan 8.230 nan 0.000 0.433 177 E N -0.426 119.787 120.200 0.022 0.000 2.153 177 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 177 E C 2.105 178.710 176.600 0.010 0.000 0.988 177 E CA 0.981 57.390 56.400 0.014 0.000 0.811 177 E CB 0.019 29.727 29.700 0.014 0.000 0.746 177 E HN 0.490 nan 8.360 nan 0.000 0.466 178 K N 0.694 121.102 120.400 0.013 0.000 2.002 178 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 178 K C 2.277 178.884 176.600 0.011 0.000 1.048 178 K CA 1.039 57.334 56.287 0.012 0.000 0.930 178 K CB -0.235 32.276 32.500 0.017 0.000 0.714 178 K HN 0.073 nan 8.250 nan 0.000 0.438 179 L N 1.269 122.501 121.223 0.014 0.000 2.043 179 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 179 L C 1.411 178.282 176.870 0.001 0.000 1.075 179 L CA 0.710 55.556 54.840 0.010 0.000 0.752 179 L CB -0.619 41.446 42.059 0.010 0.000 0.891 179 L HN -0.029 nan 8.230 nan 0.000 0.432 185 S N -0.376 115.313 115.700 -0.018 0.000 2.599 185 S HA 0.819 5.289 4.470 -0.000 0.000 0.294 185 S C 0.746 175.364 174.600 0.030 0.000 1.094 185 S CA -0.052 58.148 58.200 0.001 0.000 0.931 185 S CB 1.626 64.827 63.200 0.002 0.000 1.093 185 S HN 1.283 nan 8.310 nan 0.000 0.488 186 A N 2.099 124.966 122.820 0.079 0.000 1.869 186 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 186 A C 2.255 179.986 177.584 0.244 0.000 1.203 186 A CA 2.095 54.263 52.037 0.219 0.000 0.638 186 A CB -1.089 18.057 19.000 0.243 0.000 0.831 186 A HN 0.827 nan 8.150 nan 0.000 0.450 187 R N -0.497 120.118 120.500 0.192 0.000 2.083 187 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 187 R C 2.261 178.502 176.300 -0.097 0.000 1.137 187 R CA 1.696 57.821 56.100 0.043 0.000 0.951 187 R CB -0.446 29.874 30.300 0.034 0.000 0.851 187 R HN 0.594 nan 8.270 nan 0.000 0.434 188 E N -0.171 119.979 120.200 -0.083 0.000 2.031 188 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 188 E C 1.933 178.434 176.600 -0.165 0.000 0.994 188 E CA 1.530 57.841 56.400 -0.149 0.000 0.800 188 E CB -0.447 29.196 29.700 -0.094 0.000 0.752 188 E HN 0.345 nan 8.360 nan 0.000 0.447 189 A N 0.939 123.703 122.820 -0.094 0.000 1.948 189 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 189 A C 2.620 180.127 177.584 -0.128 0.000 1.177 189 A CA 1.775 53.759 52.037 -0.088 0.000 0.636 189 A CB -0.768 18.201 19.000 -0.052 0.000 0.815 189 A HN 0.155 nan 8.150 nan 0.000 0.449 190 V N 0.107 119.918 119.914 -0.173 0.000 2.255 190 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 190 V C 2.477 178.434 176.094 -0.229 0.000 1.051 190 V CA 2.546 64.694 62.300 -0.253 0.000 1.018 190 V CB -0.739 30.825 31.823 -0.431 0.000 0.641 190 V HN 0.618 nan 8.190 nan 0.000 0.445 191 K N -0.487 119.726 120.400 -0.312 0.000 2.025 191 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 191 K C 2.304 178.766 176.600 -0.230 0.000 1.049 191 K CA 1.384 57.426 56.287 -0.409 0.000 0.933 191 K CB -0.312 31.593 32.500 -0.992 0.000 0.714 191 K HN 0.244 nan 8.250 nan 0.000 0.438 192 Q N 0.949 120.613 119.800 -0.225 0.000 2.112 192 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 192 Q C 2.001 178.025 176.000 0.040 0.000 0.987 192 Q CA 2.148 57.940 55.803 -0.018 0.000 0.858 192 Q CB -0.450 28.263 28.738 -0.042 0.000 0.905 192 Q HN 0.388 nan 8.270 nan 0.000 0.420 193 A N -0.241 122.571 122.820 -0.013 0.000 1.933 193 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 193 A C 2.215 179.847 177.584 0.080 0.000 1.175 193 A CA 1.799 53.844 52.037 0.013 0.000 0.628 193 A CB -0.974 18.005 19.000 -0.035 0.000 0.814 193 A HN 0.447 nan 8.150 nan 0.000 0.444 194 A N -0.354 122.522 122.820 0.094 0.000 1.969 194 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 194 A C 2.095 179.876 177.584 0.328 0.000 1.169 194 A CA 1.908 54.071 52.037 0.209 0.000 0.635 194 A CB -0.377 18.719 19.000 0.159 0.000 0.810 194 A HN 0.579 nan 8.150 nan 0.000 0.445 195 K N -0.085 120.469 120.400 0.256 0.000 1.984 195 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 195 K C 1.815 178.550 176.600 0.224 0.000 1.046 195 K CA 1.517 57.952 56.287 0.246 0.000 0.934 195 K CB -0.300 32.351 32.500 0.251 0.000 0.717 195 K HN 0.339 nan 8.250 nan 0.000 0.438 196 I N 2.143 122.807 120.570 0.158 0.000 2.185 196 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 196 I C 2.359 178.542 176.117 0.110 0.000 1.088 196 I CA 1.371 62.737 61.300 0.110 0.000 1.347 196 I CB -1.169 36.875 38.000 0.073 0.000 1.041 196 I HN 0.281 nan 8.210 nan 0.000 0.415 197 I N -0.133 120.520 120.570 0.138 0.000 2.202 197 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 197 I C 2.716 178.860 176.117 0.045 0.000 1.091 197 I CA 1.565 62.914 61.300 0.082 0.000 1.368 197 I CB -1.206 36.865 38.000 0.119 0.000 1.058 197 I HN 0.144 nan 8.210 nan 0.000 0.410 198 Y N 0.865 121.233 120.300 0.114 0.000 2.128 198 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 198 Y C 1.525 177.475 175.900 0.083 0.000 1.154 198 Y CA 0.677 58.871 58.100 0.157 0.000 1.149 198 Y CB -0.512 38.062 38.460 0.191 0.000 0.976 198 Y HN 0.015 nan 8.280 nan 0.000 0.505 202 H N 0.683 119.618 119.070 -0.224 0.000 2.547 202 H HA 0.187 4.743 4.556 -0.000 0.000 0.272 202 H C 1.533 176.733 175.328 -0.214 0.000 0.989 202 H CA 1.798 57.621 56.048 -0.375 0.000 1.214 202 H CB 0.235 29.531 29.762 -0.778 0.000 1.389 202 H HN 0.412 nan 8.280 nan 0.000 0.577 203 E N 0.536 120.604 120.200 -0.220 0.000 2.118 203 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 203 E C 0.865 177.339 176.600 -0.210 0.000 0.992 203 E CA 1.370 57.649 56.400 -0.201 0.000 0.804 203 E CB -0.240 29.412 29.700 -0.080 0.000 0.741 203 E HN 0.620 nan 8.360 nan 0.000 0.458 204 D N -0.781 119.518 120.400 -0.169 0.000 2.348 204 D HA -0.000 4.640 4.640 -0.000 0.000 0.248 204 D C 0.334 176.539 176.300 -0.159 0.000 1.142 204 D CA 0.425 54.350 54.000 -0.124 0.000 0.904 204 D CB -0.208 40.545 40.800 -0.077 0.000 0.901 204 D HN 0.189 nan 8.370 nan 0.000 0.523 205 N N -0.037 118.491 118.700 -0.285 0.000 2.093 205 N HA -0.073 4.667 4.740 -0.000 0.000 0.226 205 N C -0.777 174.439 175.510 -0.490 0.000 1.388 205 N CA -0.250 52.626 53.050 -0.291 0.000 0.752 205 N CB 0.289 38.652 38.487 -0.208 0.000 1.240 205 N HN -0.042 nan 8.380 nan 0.000 0.529 206 K N 1.256 121.344 120.400 -0.520 0.000 2.166 206 K HA -0.065 4.255 4.320 -0.000 0.000 0.258 206 K C -1.015 175.497 176.600 -0.147 0.000 1.207 206 K CA 0.474 56.510 56.287 -0.418 0.000 1.227 206 K CB -0.067 32.309 32.500 -0.206 0.000 0.872 206 K HN 0.059 nan 8.250 nan 0.000 0.426 207 D N 3.470 123.995 120.400 0.210 0.000 2.252 207 D HA 0.485 5.125 4.640 -0.000 0.000 0.245 207 D C -0.628 175.801 176.300 0.215 0.000 1.009 207 D CA -0.779 53.355 54.000 0.224 0.000 0.870 207 D CB 0.855 41.715 40.800 0.099 0.000 1.251 207 D HN 0.457 nan 8.370 nan 0.000 0.460 208 F N -0.278 119.564 119.950 -0.180 0.000 2.740 208 F HA 0.705 5.232 4.527 -0.000 0.000 0.357 208 F C -0.722 174.963 175.800 -0.191 0.000 1.141 208 F CA -0.992 56.870 58.000 -0.229 0.000 1.044 208 F CB 1.376 40.100 39.000 -0.460 0.000 1.430 208 F HN 0.189 nan 8.300 nan 0.000 0.518 209 E N 1.444 121.503 120.200 -0.235 0.000 2.263 209 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 209 E C -2.072 174.446 176.600 -0.137 0.000 0.884 209 E CA -1.027 55.196 56.400 -0.295 0.000 0.766 209 E CB 2.546 32.180 29.700 -0.109 0.000 1.196 209 E HN 0.746 nan 8.360 nan 0.000 0.416 210 L N 3.246 124.350 121.223 -0.199 0.000 2.375 210 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 210 L C -0.769 176.124 176.870 0.038 0.000 1.107 210 L CA 0.216 55.058 54.840 0.004 0.000 0.806 210 L CB 1.307 43.388 42.059 0.037 0.000 1.146 210 L HN 0.639 nan 8.230 nan 0.000 0.447 211 E N 4.330 124.575 120.200 0.076 0.000 2.275 211 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 211 E C -1.636 175.004 176.600 0.067 0.000 0.882 211 E CA -0.495 55.960 56.400 0.091 0.000 0.758 211 E CB 1.562 31.334 29.700 0.120 0.000 1.195 211 E HN 0.643 nan 8.360 nan 0.000 0.419 212 I N 1.960 122.553 120.570 0.037 0.000 2.865 212 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 212 I C -0.540 175.506 176.117 -0.118 0.000 1.140 212 I CA -0.729 60.549 61.300 -0.037 0.000 1.021 212 I CB 2.258 40.199 38.000 -0.100 0.000 1.233 212 I HN 0.534 nan 8.210 nan 0.000 0.427 213 S N 2.961 118.579 115.700 -0.136 0.000 2.596 213 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 213 S C -1.967 172.678 174.600 0.076 0.000 1.155 213 S CA -0.690 57.377 58.200 -0.220 0.000 0.827 213 S CB 2.542 65.387 63.200 -0.592 0.000 1.130 213 S HN 0.805 nan 8.310 nan 0.000 0.467 214 W N -0.655 120.497 121.300 -0.247 0.000 3.025 214 W HA 0.781 5.441 4.660 -0.000 0.000 0.343 214 W C -1.872 174.584 176.519 -0.105 0.000 1.246 214 W CA -2.157 55.115 57.345 -0.121 0.000 1.178 214 W CB 0.650 30.039 29.460 -0.119 0.000 1.463 214 W HN 1.174 nan 8.180 nan 0.000 0.578 215 C N 2.990 122.309 119.300 0.032 0.000 2.919 215 C HA 0.683 5.143 4.460 -0.000 0.000 0.337 215 C C -0.906 173.994 174.990 -0.151 0.000 1.039 215 C CA 0.016 58.985 59.018 -0.083 0.000 1.373 215 C CB -0.125 27.699 27.740 0.140 0.000 1.843 215 C HN 0.712 nan 8.230 nan 0.000 0.493 216 S N 3.920 119.410 115.700 -0.350 0.000 2.500 216 S HA 0.491 4.961 4.470 -0.000 0.000 0.301 216 S C 0.561 175.026 174.600 -0.225 0.000 1.092 216 S CA -0.625 57.407 58.200 -0.280 0.000 1.030 216 S CB 1.333 64.292 63.200 -0.402 0.000 1.031 216 S HN 0.953 nan 8.310 nan 0.000 0.483 217 L N 5.141 126.289 121.223 -0.126 0.000 2.261 217 L HA 0.094 4.434 4.340 -0.000 0.000 0.216 217 L C 1.603 178.410 176.870 -0.105 0.000 1.114 217 L CA 2.348 57.135 54.840 -0.088 0.000 0.777 217 L CB -0.588 41.443 42.059 -0.047 0.000 0.910 217 L HN 0.782 nan 8.230 nan 0.000 0.440 218 S N -2.037 113.584 115.700 -0.131 0.000 2.506 218 S HA 0.510 4.980 4.470 -0.000 0.000 0.245 218 S C 0.972 175.474 174.600 -0.164 0.000 1.088 218 S CA -0.108 58.023 58.200 -0.114 0.000 1.099 218 S CB -0.001 63.152 63.200 -0.078 0.000 0.805 218 S HN 0.373 nan 8.310 nan 0.000 0.461 219 G N 0.811 109.564 108.800 -0.078 0.000 4.008 219 G HA2 0.389 4.349 3.960 -0.000 0.000 0.278 219 G HA3 0.389 4.349 3.960 -0.000 0.000 0.278 219 G C -0.174 174.743 174.900 0.027 0.000 1.021 219 G CA -0.321 44.769 45.100 -0.016 0.000 0.833 219 G HN 0.472 nan 8.290 nan 0.000 0.454 220 L N 1.418 122.635 121.223 -0.011 0.000 2.317 220 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 220 L C -0.046 176.852 176.870 0.047 0.000 1.024 220 L CA -1.276 53.591 54.840 0.045 0.000 0.810 220 L CB 1.764 43.839 42.059 0.027 0.000 1.240 220 L HN 0.155 nan 8.230 nan 0.000 0.427 221 H N 4.745 123.835 119.070 0.034 0.000 2.848 221 H HA 0.277 4.833 4.556 -0.000 0.000 0.317 221 H C -1.228 174.157 175.328 0.096 0.000 1.046 221 H CA 0.309 56.386 56.048 0.048 0.000 1.470 221 H CB 0.665 30.444 29.762 0.029 0.000 1.483 221 H HN 0.577 nan 8.280 nan 0.000 0.548 222 K N 4.492 124.698 120.400 -0.322 0.000 2.477 222 K HA 0.251 4.571 4.320 -0.000 0.000 0.255 222 K C -1.044 175.556 176.600 -0.000 0.000 0.952 222 K CA -0.818 55.468 56.287 -0.002 0.000 0.826 222 K CB 1.827 34.402 32.500 0.125 0.000 1.331 222 K HN 0.201 nan 8.250 nan 0.000 0.437 223 F N 0.969 120.943 119.950 0.039 0.000 2.389 223 F HA 0.179 4.706 4.527 -0.000 0.000 0.337 223 F C 0.477 176.306 175.800 0.048 0.000 1.112 223 F CA -0.653 57.376 58.000 0.049 0.000 1.192 223 F CB 0.988 40.023 39.000 0.058 0.000 1.185 223 F HN 0.045 nan 8.300 nan 0.000 0.552 224 V N 3.994 123.948 119.914 0.067 0.000 2.455 224 V HA 0.280 4.400 4.120 -0.000 0.000 0.273 224 V C -0.148 175.962 176.094 0.027 0.000 1.045 224 V CA -0.508 61.740 62.300 -0.087 0.000 0.976 224 V CB 0.430 32.063 31.823 -0.316 0.000 0.993 224 V HN 0.674 nan 8.190 nan 0.000 0.475 225 K N 2.759 123.179 120.400 0.032 0.000 2.433 225 K HA 0.802 5.122 4.320 -0.000 0.000 0.252 225 K C 0.865 177.469 176.600 0.008 0.000 1.015 225 K CA -0.195 56.114 56.287 0.036 0.000 0.860 225 K CB 1.732 34.267 32.500 0.059 0.000 1.359 225 K HN 0.765 nan 8.250 nan 0.000 0.452 226 G N 1.414 110.217 108.800 0.006 0.000 2.652 226 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.318 226 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.318 226 G C 0.514 175.406 174.900 -0.013 0.000 1.295 226 G CA 1.002 46.102 45.100 -0.001 0.000 0.999 226 G HN 0.751 nan 8.290 nan 0.000 0.548 227 D N -0.236 120.159 120.400 -0.009 0.000 2.127 227 D HA -0.114 4.526 4.640 -0.000 0.000 0.190 227 D C 2.511 178.790 176.300 -0.035 0.000 1.000 227 D CA 1.749 55.740 54.000 -0.016 0.000 0.839 227 D CB -0.483 40.313 40.800 -0.007 0.000 0.955 227 D HN 0.381 nan 8.370 nan 0.000 0.446 228 L N 0.285 121.478 121.223 -0.049 0.000 2.081 228 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 228 L C 2.076 178.870 176.870 -0.128 0.000 1.080 228 L CA 1.347 56.126 54.840 -0.102 0.000 0.754 228 L CB -0.680 41.295 42.059 -0.140 0.000 0.893 228 L HN 0.077 nan 8.230 nan 0.000 0.433 229 L N -0.739 120.427 121.223 -0.096 0.000 1.988 229 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 229 L C 2.578 179.419 176.870 -0.049 0.000 1.071 229 L CA 2.081 56.873 54.840 -0.080 0.000 0.744 229 L CB -1.015 41.018 42.059 -0.043 0.000 0.893 229 L HN 0.421 nan 8.230 nan 0.000 0.433 230 Q N 0.177 119.957 119.800 -0.033 0.000 2.112 230 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 230 Q C 2.202 178.189 176.000 -0.021 0.000 0.987 230 Q CA 2.368 58.159 55.803 -0.021 0.000 0.858 230 Q CB -0.443 28.285 28.738 -0.017 0.000 0.905 230 Q HN 0.696 nan 8.270 nan 0.000 0.420 231 E N -1.070 119.112 120.200 -0.030 0.000 2.097 231 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 231 E C 1.646 178.241 176.600 -0.008 0.000 1.000 231 E CA 1.337 57.724 56.400 -0.022 0.000 0.804 231 E CB -0.310 29.364 29.700 -0.043 0.000 0.740 231 E HN 0.449 nan 8.360 nan 0.000 0.454 232 A N 0.252 123.047 122.820 -0.042 0.000 1.968 232 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 232 A C 2.020 179.623 177.584 0.031 0.000 1.169 232 A CA 0.866 52.887 52.037 -0.027 0.000 0.638 232 A CB -0.343 18.601 19.000 -0.094 0.000 0.812 232 A HN 0.292 nan 8.150 nan 0.000 0.446 233 I N 0.840 121.416 120.570 0.009 0.000 2.179 233 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 233 I C 1.876 177.918 176.117 -0.125 0.000 1.088 233 I CA 1.722 63.016 61.300 -0.011 0.000 1.357 233 I CB -0.385 37.628 38.000 0.021 0.000 1.051 233 I HN 0.284 nan 8.210 nan 0.000 0.409 234 D N -0.107 120.261 120.400 -0.054 0.000 2.084 234 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 234 D C 2.141 178.402 176.300 -0.065 0.000 0.990 234 D CA 1.350 55.311 54.000 -0.065 0.000 0.826 234 D CB -0.680 40.109 40.800 -0.020 0.000 0.971 234 D HN 0.306 nan 8.370 nan 0.000 0.453 235 F N 1.653 121.522 119.950 -0.134 0.000 2.184 235 F HA -0.286 4.241 4.527 -0.000 0.000 0.301 235 F C 2.135 177.839 175.800 -0.160 0.000 1.076 235 F CA 1.783 59.711 58.000 -0.119 0.000 1.295 235 F CB 0.047 38.992 39.000 -0.092 0.000 1.026 235 F HN -0.054 nan 8.300 nan 0.000 0.494 236 A N -0.616 122.134 122.820 -0.115 0.000 1.903 236 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 236 A C 2.118 179.394 177.584 -0.513 0.000 1.185 236 A CA 0.904 52.742 52.037 -0.332 0.000 0.628 236 A CB -0.639 18.071 19.000 -0.483 0.000 0.830 236 A HN 0.401 nan 8.150 nan 0.000 0.446 237 Q N -0.052 119.405 119.800 -0.572 0.000 2.170 237 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 237 Q C 2.010 177.885 176.000 -0.209 0.000 0.976 237 Q CA 1.817 57.402 55.803 -0.364 0.000 0.858 237 Q CB -0.205 28.389 28.738 -0.240 0.000 0.907 237 Q HN 0.803 nan 8.270 nan 0.000 0.433 238 K N 0.812 121.074 120.400 -0.230 0.000 2.031 238 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 238 K C 1.285 177.758 176.600 -0.213 0.000 1.049 238 K CA 1.023 57.191 56.287 -0.198 0.000 0.939 238 K CB 0.133 32.504 32.500 -0.216 0.000 0.717 238 K HN 0.099 nan 8.250 nan 0.000 0.438 239 E N 0.317 120.336 120.200 -0.302 0.000 2.502 239 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 239 E C 0.976 177.493 176.600 -0.138 0.000 1.062 239 E CA 0.003 56.250 56.400 -0.254 0.000 0.867 239 E CB 0.204 29.677 29.700 -0.379 0.000 0.888 239 E HN 0.247 nan 8.360 nan 0.000 0.510 240 I N 1.040 121.545 120.570 -0.108 0.000 3.812 240 I HA 0.047 4.217 4.170 -0.000 0.000 0.320 240 I C -0.331 175.780 176.117 -0.010 0.000 1.276 240 I CA 0.200 61.489 61.300 -0.019 0.000 1.164 240 I CB -0.184 37.844 38.000 0.046 0.000 1.009 240 I HN -0.079 nan 8.210 nan 0.000 0.431 241 N N 0.000 118.675 118.700 -0.042 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667