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 1n8j_1_P DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 2 L N 0.594 121.873 121.223 0.094 0.000 2.592 2 L HA 0.435 4.775 4.340 0.000 0.000 0.227 2 L C 0.675 177.604 176.870 0.099 0.000 1.127 2 L CA -0.068 54.816 54.840 0.074 0.000 0.884 2 L CB -0.256 41.853 42.059 0.084 0.000 1.065 2 L HN 0.595 nan 8.230 nan 0.000 0.457 3 I N 1.262 121.898 120.570 0.110 0.000 2.775 3 I HA -0.158 4.012 4.170 0.000 0.000 0.290 3 I C 1.389 177.549 176.117 0.070 0.000 1.203 3 I CA 0.766 62.129 61.300 0.106 0.000 1.433 3 I CB -0.168 37.882 38.000 0.085 0.000 1.354 3 I HN 0.353 nan 8.210 nan 0.000 0.579 4 N N 3.147 121.892 118.700 0.075 0.000 2.747 4 N HA -0.205 4.535 4.740 0.000 0.000 0.249 4 N C -0.660 174.863 175.510 0.021 0.000 1.107 4 N CA 0.757 53.836 53.050 0.047 0.000 0.707 4 N CB -0.665 37.844 38.487 0.038 0.000 1.054 4 N HN 0.898 nan 8.380 nan 0.000 0.555 5 T N -2.366 112.196 114.554 0.014 0.000 2.930 5 T HA 0.454 4.804 4.350 0.000 0.000 0.290 5 T C -0.268 174.402 174.700 -0.049 0.000 1.052 5 T CA -0.922 61.162 62.100 -0.027 0.000 1.017 5 T CB 2.524 71.361 68.868 -0.051 0.000 1.137 5 T HN 0.271 nan 8.240 nan 0.000 0.511 6 K N 1.978 122.334 120.400 -0.074 0.000 2.234 6 K HA 0.441 4.761 4.320 0.000 0.000 0.282 6 K C 0.625 177.131 176.600 -0.157 0.000 1.039 6 K CA -1.008 55.227 56.287 -0.086 0.000 0.928 6 K CB 0.308 32.766 32.500 -0.071 0.000 1.039 6 K HN 0.713 nan 8.250 nan 0.000 0.470 7 I N 0.606 121.072 120.570 -0.173 0.000 2.892 7 I HA 0.065 4.235 4.170 0.000 0.000 0.287 7 I C -0.271 175.708 176.117 -0.230 0.000 1.205 7 I CA -0.176 60.927 61.300 -0.329 0.000 1.409 7 I CB 0.446 38.291 38.000 -0.258 0.000 1.367 7 I HN 0.414 nan 8.210 nan 0.000 0.597 8 K N 4.467 124.691 120.400 -0.295 0.000 2.098 8 K HA 0.451 4.771 4.320 0.000 0.000 0.261 8 K C -2.281 174.320 176.600 0.003 0.000 0.987 8 K CA -1.591 54.608 56.287 -0.146 0.000 0.916 8 K CB 0.525 32.920 32.500 -0.176 0.000 1.039 8 K HN 0.518 nan 8.250 nan 0.000 0.455 9 P HA 0.018 nan 4.420 nan 0.000 0.269 9 P C -0.916 176.442 177.300 0.098 0.000 1.209 9 P CA 0.217 63.309 63.100 -0.014 0.000 0.776 9 P CB 0.194 31.857 31.700 -0.062 0.000 0.876 10 F N -1.642 118.284 119.950 -0.039 0.000 2.741 10 F HA 0.731 5.258 4.527 0.000 0.000 0.313 10 F C -1.459 174.336 175.800 -0.009 0.000 1.153 10 F CA -1.242 56.748 58.000 -0.018 0.000 0.931 10 F CB 1.934 40.938 39.000 0.006 0.000 1.335 10 F HN 0.194 nan 8.300 nan 0.000 0.460 11 K N 2.189 122.678 120.400 0.149 0.000 2.656 11 K HA 0.517 4.837 4.320 0.000 0.000 0.253 11 K C -2.163 174.534 176.600 0.160 0.000 1.002 11 K CA -0.530 55.774 56.287 0.030 0.000 0.880 11 K CB 1.375 33.852 32.500 -0.037 0.000 1.232 11 K HN 0.910 nan 8.250 nan 0.000 0.456 12 N N 1.386 120.205 118.700 0.198 0.000 2.357 12 N HA 0.286 5.026 4.740 0.000 0.000 0.284 12 N C -1.535 173.993 175.510 0.031 0.000 1.236 12 N CA -0.840 52.288 53.050 0.131 0.000 0.774 12 N CB 1.716 40.320 38.487 0.195 0.000 1.534 12 N HN 0.334 nan 8.380 nan 0.000 0.478 13 Q N 0.658 120.399 119.800 -0.098 0.000 2.259 13 Q HA 0.761 5.101 4.340 0.000 0.000 0.246 13 Q C -0.801 175.123 176.000 -0.126 0.000 0.920 13 Q CA -0.428 55.200 55.803 -0.292 0.000 0.895 13 Q CB 1.748 29.965 28.738 -0.868 0.000 1.220 13 Q HN 0.712 nan 8.270 nan 0.000 0.439 14 A N 1.778 124.588 122.820 -0.017 0.000 2.532 14 A HA 0.744 5.064 4.320 0.000 0.000 0.290 14 A C -1.769 176.043 177.584 0.380 0.000 1.143 14 A CA -0.642 51.525 52.037 0.217 0.000 0.728 14 A CB 1.362 20.491 19.000 0.215 0.000 1.317 14 A HN 0.580 nan 8.150 nan 0.000 0.414 15 F N 0.808 120.945 119.950 0.312 0.000 2.458 15 F HA 0.733 5.260 4.527 0.000 0.000 0.336 15 F C -0.174 175.660 175.800 0.056 0.000 1.114 15 F CA -0.343 57.831 58.000 0.290 0.000 0.987 15 F CB 1.362 40.557 39.000 0.324 0.000 1.130 15 F HN 0.530 nan 8.300 nan 0.000 0.458 16 K N 5.388 125.265 120.400 -0.872 0.000 2.619 16 K HA 0.224 4.544 4.320 0.000 0.000 0.251 16 K C -0.973 175.128 176.600 -0.830 0.000 0.987 16 K CA -0.594 55.273 56.287 -0.700 0.000 0.844 16 K CB 0.772 33.107 32.500 -0.274 0.000 1.237 16 K HN 0.803 nan 8.250 nan 0.000 0.447 17 N N 2.854 121.073 118.700 -0.800 0.000 2.669 17 N HA -0.224 4.516 4.740 0.000 0.000 0.266 17 N C 0.505 175.734 175.510 -0.467 0.000 1.024 17 N CA 1.747 54.503 53.050 -0.490 0.000 0.766 17 N CB -1.057 37.279 38.487 -0.252 0.000 0.898 17 N HN 1.122 nan 8.380 nan 0.000 0.548 18 G N -0.714 107.711 108.800 -0.625 0.000 2.162 18 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 18 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 18 G C -0.143 174.555 174.900 -0.337 0.000 0.976 18 G CA 0.982 45.921 45.100 -0.267 0.000 0.655 18 G HN 0.934 nan 8.290 nan 0.000 0.533 19 E N -0.983 118.883 120.200 -0.556 0.000 2.413 19 E HA 0.706 5.056 4.350 0.000 0.000 0.277 19 E C -1.293 175.148 176.600 -0.265 0.000 0.958 19 E CA -1.435 54.740 56.400 -0.373 0.000 0.779 19 E CB 1.056 30.639 29.700 -0.195 0.000 1.278 19 E HN 0.010 nan 8.360 nan 0.000 0.456 20 F N 1.800 121.767 119.950 0.027 0.000 2.411 20 F HA 0.469 4.996 4.527 -0.000 0.000 0.350 20 F C 0.389 176.176 175.800 -0.022 0.000 1.114 20 F CA -0.941 57.088 58.000 0.048 0.000 1.135 20 F CB 0.798 39.873 39.000 0.124 0.000 1.120 20 F HN 0.439 nan 8.300 nan 0.000 0.495 21 I N -0.926 119.741 120.570 0.160 0.000 3.145 21 I HA 0.678 4.848 4.170 0.000 0.000 0.313 21 I C -1.042 175.093 176.117 0.032 0.000 1.122 21 I CA -1.134 60.208 61.300 0.070 0.000 0.987 21 I CB 2.437 40.466 38.000 0.048 0.000 1.236 21 I HN 0.481 nan 8.210 nan 0.000 0.453 22 E N 2.235 122.446 120.200 0.019 0.000 2.166 22 E HA 0.643 4.993 4.350 0.000 0.000 0.275 22 E C -1.730 174.888 176.600 0.030 0.000 0.941 22 E CA -0.751 55.649 56.400 0.001 0.000 0.784 22 E CB 2.108 31.794 29.700 -0.023 0.000 1.115 22 E HN 0.561 nan 8.360 nan 0.000 0.399 23 V N 3.487 123.439 119.914 0.062 0.000 2.628 23 V HA 0.552 4.672 4.120 0.000 0.000 0.306 23 V C 0.114 176.164 176.094 -0.073 0.000 1.045 23 V CA -0.496 61.848 62.300 0.074 0.000 0.905 23 V CB 1.674 33.619 31.823 0.205 0.000 0.997 23 V HN 0.939 nan 8.190 nan 0.000 0.436 24 T N -0.772 113.580 114.554 -0.337 0.000 2.838 24 T HA 0.385 4.735 4.350 0.000 0.000 0.292 24 T C 0.751 174.842 174.700 -1.015 0.000 1.113 24 T CA -0.196 61.381 62.100 -0.871 0.000 1.008 24 T CB 1.914 70.512 68.868 -0.450 0.000 1.259 24 T HN 0.660 nan 8.240 nan 0.000 0.520 25 E N 0.881 120.404 120.200 -1.128 0.000 2.265 25 E HA -0.171 4.179 4.350 0.000 0.000 0.196 25 E C 1.366 177.866 176.600 -0.166 0.000 0.996 25 E CA 1.185 57.341 56.400 -0.408 0.000 0.832 25 E CB -0.375 29.212 29.700 -0.188 0.000 0.756 25 E HN 0.686 nan 8.360 nan 0.000 0.491 26 K N 0.931 121.212 120.400 -0.199 0.000 2.097 26 K HA -0.096 4.224 4.320 0.000 0.000 0.206 26 K C 1.744 178.323 176.600 -0.035 0.000 1.049 26 K CA 1.543 57.774 56.287 -0.094 0.000 0.933 26 K CB -0.016 32.428 32.500 -0.094 0.000 0.717 26 K HN 0.163 nan 8.250 nan 0.000 0.442 27 D N -0.588 119.791 120.400 -0.035 0.000 2.310 27 D HA -0.098 4.542 4.640 0.000 0.000 0.212 27 D C 1.503 177.878 176.300 0.126 0.000 0.965 27 D CA 1.532 55.565 54.000 0.054 0.000 0.879 27 D CB 0.107 40.956 40.800 0.082 0.000 0.921 27 D HN 0.429 nan 8.370 nan 0.000 0.510 28 T N -2.218 112.407 114.554 0.118 0.000 3.057 28 T HA 0.045 4.395 4.350 0.000 0.000 0.254 28 T C 0.788 175.557 174.700 0.115 0.000 1.094 28 T CA -0.239 61.973 62.100 0.187 0.000 1.088 28 T CB 0.166 69.202 68.868 0.280 0.000 0.934 28 T HN -0.056 nan 8.240 nan 0.000 0.497 29 E N 1.199 121.436 120.200 0.062 0.000 2.465 29 E HA 0.382 4.732 4.350 0.000 0.000 0.260 29 E C 1.219 177.831 176.600 0.021 0.000 0.980 29 E CA 0.708 57.122 56.400 0.024 0.000 0.927 29 E CB 0.070 29.772 29.700 0.003 0.000 0.934 29 E HN 0.534 nan 8.360 nan 0.000 0.459 30 G N 3.271 112.067 108.800 -0.008 0.000 2.184 30 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 30 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 30 G C 0.161 175.068 174.900 0.010 0.000 0.975 30 G CA 0.096 45.192 45.100 -0.007 0.000 0.642 30 G HN 0.439 nan 8.290 nan 0.000 0.536 31 R N -1.573 118.937 120.500 0.017 0.000 2.854 31 R HA 0.533 4.873 4.340 0.000 0.000 0.271 31 R C -0.881 175.437 176.300 0.030 0.000 0.994 31 R CA -0.897 55.249 56.100 0.077 0.000 0.945 31 R CB 1.059 31.442 30.300 0.138 0.000 1.194 31 R HN 0.111 nan 8.270 nan 0.000 0.476 32 W N 0.581 121.941 121.300 0.100 0.000 2.316 32 W HA 0.298 4.958 4.660 -0.000 0.000 0.321 32 W C -0.001 176.600 176.519 0.137 0.000 1.203 32 W CA 0.384 57.799 57.345 0.117 0.000 1.214 32 W CB 1.411 30.922 29.460 0.084 0.000 1.169 32 W HN 0.320 nan 8.180 nan 0.000 0.561 33 S N 1.238 117.164 115.700 0.376 0.000 2.549 33 S HA 0.677 5.147 4.470 0.000 0.000 0.280 33 S C -1.307 173.478 174.600 0.309 0.000 1.109 33 S CA -0.883 57.502 58.200 0.309 0.000 0.905 33 S CB 1.864 65.288 63.200 0.374 0.000 1.081 33 S HN 0.123 nan 8.310 nan 0.000 0.477 34 V N 2.704 122.699 119.914 0.135 0.000 2.444 34 V HA 0.493 4.613 4.120 0.000 0.000 0.294 34 V C -1.482 174.630 176.094 0.029 0.000 1.022 34 V CA -0.507 61.896 62.300 0.172 0.000 0.850 34 V CB 0.915 32.794 31.823 0.092 0.000 0.992 34 V HN 0.822 nan 8.190 nan 0.000 0.426 35 F N 5.043 125.122 119.950 0.214 0.000 2.361 35 F HA 0.477 5.004 4.527 -0.000 0.000 0.364 35 F C -0.198 175.676 175.800 0.123 0.000 1.120 35 F CA -0.512 57.506 58.000 0.031 0.000 1.102 35 F CB 1.157 39.990 39.000 -0.278 0.000 1.183 35 F HN 0.421 nan 8.300 nan 0.000 0.476 36 F N 5.395 125.322 119.950 -0.039 0.000 2.293 36 F HA 0.468 4.995 4.527 -0.000 0.000 0.370 36 F C -0.861 174.975 175.800 0.061 0.000 1.090 36 F CA -1.063 56.966 58.000 0.049 0.000 1.133 36 F CB -0.044 38.936 39.000 -0.033 0.000 1.360 36 F HN 0.168 nan 8.300 nan 0.000 0.489 37 F N 5.219 125.164 119.950 -0.008 0.000 2.399 37 F HA 0.393 4.920 4.527 -0.000 0.000 0.342 37 F C -0.280 175.543 175.800 0.037 0.000 1.106 37 F CA -0.331 57.686 58.000 0.028 0.000 1.196 37 F CB 0.634 39.630 39.000 -0.006 0.000 1.163 37 F HN 0.405 nan 8.300 nan 0.000 0.547 38 Y N 0.917 121.313 120.300 0.161 0.000 2.571 38 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 38 Y C -2.699 173.284 175.900 0.138 0.000 1.076 38 Y CA -2.771 55.402 58.100 0.122 0.000 1.029 38 Y CB 0.916 39.483 38.460 0.179 0.000 1.308 38 Y HN 0.217 nan 8.280 nan 0.000 0.461 39 P HA 0.059 nan 4.420 nan 0.000 0.214 39 P C -0.316 176.965 177.300 -0.032 0.000 1.162 39 P CA 2.310 65.433 63.100 0.039 0.000 0.879 39 P CB 0.223 31.975 31.700 0.086 0.000 0.786 40 A N -1.749 121.110 122.820 0.064 0.000 2.605 40 A HA 0.448 4.768 4.320 0.000 0.000 0.294 40 A C -1.478 176.079 177.584 -0.046 0.000 1.062 40 A CA -0.623 51.403 52.037 -0.017 0.000 0.682 40 A CB 0.397 19.371 19.000 -0.043 0.000 1.278 40 A HN -0.154 nan 8.150 nan 0.000 0.410 41 D N -0.123 120.116 120.400 -0.269 0.000 2.368 41 D HA 0.514 5.154 4.640 0.000 0.000 0.240 41 D C 0.401 176.013 176.300 -1.146 0.000 1.169 41 D CA 0.753 54.035 54.000 -1.196 0.000 0.906 41 D CB -0.193 39.967 40.800 -1.067 0.000 1.187 41 D HN 0.570 nan 8.370 nan 0.000 0.435 42 F N -2.595 116.277 119.950 -1.796 0.000 2.914 42 F HA -0.315 4.212 4.527 0.000 0.000 0.304 42 F C 1.325 176.845 175.800 -0.468 0.000 0.712 42 F CA 0.662 58.196 58.000 -0.776 0.000 1.211 42 F CB -2.305 36.378 39.000 -0.528 0.000 1.515 42 F HN 0.366 nan 8.300 nan 0.000 0.350 43 T N -2.682 111.644 114.554 -0.380 0.000 2.973 43 T HA 0.599 4.949 4.350 0.000 0.000 0.308 43 T C 0.903 175.175 174.700 -0.714 0.000 1.177 43 T CA 0.281 61.912 62.100 -0.782 0.000 0.938 43 T CB 0.427 69.017 68.868 -0.464 0.000 1.791 43 T HN -0.034 nan 8.240 nan 0.000 0.581 44 F N -0.968 119.088 119.950 0.177 0.000 2.482 44 F HA 0.309 4.836 4.527 0.000 0.000 0.278 44 F C 2.680 178.570 175.800 0.149 0.000 0.969 44 F CA -0.257 57.836 58.000 0.155 0.000 1.223 44 F CB -1.225 37.842 39.000 0.113 0.000 1.140 44 F HN 0.218 nan 8.300 nan 0.000 0.672 45 V N 0.048 120.145 119.914 0.306 0.000 2.295 45 V HA -0.238 3.882 4.120 0.000 0.000 0.246 45 V C 2.358 178.565 176.094 0.188 0.000 1.049 45 V CA 2.182 64.614 62.300 0.219 0.000 1.024 45 V CB -1.020 30.922 31.823 0.197 0.000 0.648 45 V HN 0.338 nan 8.190 nan 0.000 0.447 46 S N 0.673 116.495 115.700 0.204 0.000 2.368 46 S HA -0.181 4.289 4.470 0.000 0.000 0.226 46 S C 0.200 174.858 174.600 0.095 0.000 1.044 46 S CA 2.312 60.632 58.200 0.199 0.000 1.062 46 S CB -1.671 61.717 63.200 0.313 0.000 0.931 46 S HN 0.598 nan 8.310 nan 0.000 0.440 47 P HA -0.141 nan 4.420 nan 0.000 0.215 47 P C 1.763 179.014 177.300 -0.082 0.000 1.153 47 P CA 1.987 65.034 63.100 -0.089 0.000 0.853 47 P CB -0.642 31.064 31.700 0.009 0.000 0.788 48 T N -2.398 112.169 114.554 0.022 0.000 2.867 48 T HA -0.118 4.232 4.350 0.000 0.000 0.268 48 T C 1.781 176.497 174.700 0.026 0.000 1.057 48 T CA 1.100 63.214 62.100 0.022 0.000 1.136 48 T CB -0.795 68.112 68.868 0.065 0.000 0.874 48 T HN 0.228 nan 8.240 nan 0.000 0.466 49 E N 1.041 121.287 120.200 0.076 0.000 2.072 49 E HA 0.084 4.434 4.350 0.000 0.000 0.190 49 E C 2.285 178.864 176.600 -0.036 0.000 0.982 49 E CA 0.889 57.369 56.400 0.134 0.000 0.803 49 E CB -0.291 29.635 29.700 0.377 0.000 0.755 49 E HN 0.455 nan 8.360 nan 0.000 0.453 50 L N 0.591 121.765 121.223 -0.081 0.000 2.083 50 L HA -0.107 4.233 4.340 0.000 0.000 0.209 50 L C 2.557 179.326 176.870 -0.168 0.000 1.083 50 L CA 1.222 55.943 54.840 -0.198 0.000 0.752 50 L CB -0.611 41.266 42.059 -0.304 0.000 0.899 50 L HN 0.232 nan 8.230 nan 0.000 0.433 51 G N -0.495 108.208 108.800 -0.161 0.000 2.402 51 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 51 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 51 G C 1.240 176.098 174.900 -0.069 0.000 1.162 51 G CA 0.871 45.889 45.100 -0.136 0.000 0.777 51 G HN 0.346 nan 8.290 nan 0.000 0.539 52 D N 0.314 120.691 120.400 -0.039 0.000 2.123 52 D HA -0.112 4.528 4.640 0.000 0.000 0.196 52 D C 2.572 178.919 176.300 0.079 0.000 0.992 52 D CA 0.919 54.940 54.000 0.034 0.000 0.833 52 D CB -0.234 40.597 40.800 0.053 0.000 0.954 52 D HN 0.163 nan 8.370 nan 0.000 0.455 53 V N 0.685 120.550 119.914 -0.081 0.000 2.427 53 V HA -0.144 3.976 4.120 0.000 0.000 0.248 53 V C 2.603 178.736 176.094 0.065 0.000 1.051 53 V CA 1.605 63.833 62.300 -0.120 0.000 1.048 53 V CB -0.846 30.673 31.823 -0.506 0.000 0.666 53 V HN 0.322 nan 8.190 nan 0.000 0.456 54 A N -0.216 122.654 122.820 0.082 0.000 1.972 54 A HA -0.234 4.086 4.320 0.000 0.000 0.219 54 A C 1.942 179.570 177.584 0.073 0.000 1.169 54 A CA 1.843 53.938 52.037 0.097 0.000 0.635 54 A CB -0.502 18.458 19.000 -0.066 0.000 0.810 54 A HN 0.544 nan 8.150 nan 0.000 0.446 55 D N -0.839 119.567 120.400 0.009 0.000 2.219 55 D HA -0.092 4.548 4.640 0.000 0.000 0.205 55 D C 1.073 177.280 176.300 -0.156 0.000 0.970 55 D CA 1.001 54.943 54.000 -0.097 0.000 0.851 55 D CB -0.314 40.377 40.800 -0.181 0.000 0.943 55 D HN 0.631 nan 8.370 nan 0.000 0.488 56 H N -1.240 117.843 119.070 0.022 0.000 2.549 56 H HA 0.009 4.565 4.556 -0.000 0.000 0.279 56 H C 1.143 176.500 175.328 0.049 0.000 1.018 56 H CA -0.187 55.868 56.048 0.012 0.000 1.175 56 H CB 0.362 30.114 29.762 -0.017 0.000 1.485 56 H HN 0.151 nan 8.280 nan 0.000 0.543 57 Y N 2.327 122.654 120.300 0.045 0.000 2.181 57 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 57 Y C 2.148 178.051 175.900 0.005 0.000 1.146 57 Y CA 1.430 59.545 58.100 0.024 0.000 1.164 57 Y CB 0.148 38.652 38.460 0.073 0.000 0.982 57 Y HN 0.138 nan 8.280 nan 0.000 0.515 58 E N -0.254 119.910 120.200 -0.059 0.000 2.110 58 E HA -0.270 4.080 4.350 0.000 0.000 0.193 58 E C 2.144 178.658 176.600 -0.143 0.000 0.988 58 E CA 1.373 57.688 56.400 -0.142 0.000 0.804 58 E CB -0.143 29.521 29.700 -0.059 0.000 0.745 58 E HN 0.630 nan 8.360 nan 0.000 0.458 59 E N 0.761 120.917 120.200 -0.074 0.000 2.072 59 E HA -0.172 4.178 4.350 0.000 0.000 0.190 59 E C 2.130 178.681 176.600 -0.082 0.000 0.982 59 E CA 0.543 56.913 56.400 -0.051 0.000 0.803 59 E CB 0.019 29.727 29.700 0.014 0.000 0.755 59 E HN 0.194 nan 8.360 nan 0.000 0.453 60 L N 0.786 121.951 121.223 -0.096 0.000 2.046 60 L HA -0.220 4.120 4.340 0.000 0.000 0.208 60 L C 2.812 179.572 176.870 -0.184 0.000 1.077 60 L CA 1.071 55.843 54.840 -0.114 0.000 0.747 60 L CB -0.367 41.649 42.059 -0.072 0.000 0.896 60 L HN 0.216 nan 8.230 nan 0.000 0.432 61 Q N 0.127 119.726 119.800 -0.336 0.000 2.167 61 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 61 Q C 2.176 178.080 176.000 -0.160 0.000 0.970 61 Q CA 1.315 56.930 55.803 -0.314 0.000 0.855 61 Q CB -0.123 28.332 28.738 -0.471 0.000 0.911 61 Q HN 0.503 nan 8.270 nan 0.000 0.438 62 K N 0.342 120.662 120.400 -0.133 0.000 2.147 62 K HA -0.029 4.291 4.320 0.000 0.000 0.205 62 K C 1.886 178.451 176.600 -0.058 0.000 1.049 62 K CA 0.643 56.882 56.287 -0.079 0.000 0.936 62 K CB 0.016 32.477 32.500 -0.065 0.000 0.722 62 K HN 0.164 nan 8.250 nan 0.000 0.446 63 L N -0.006 121.175 121.223 -0.070 0.000 2.599 63 L HA 0.097 4.437 4.340 0.000 0.000 0.230 63 L C 0.825 177.673 176.870 -0.037 0.000 1.141 63 L CA 0.185 54.984 54.840 -0.069 0.000 0.877 63 L CB -0.189 41.809 42.059 -0.102 0.000 1.009 63 L HN 0.365 nan 8.230 nan 0.000 0.447 64 G N 0.811 109.602 108.800 -0.014 0.000 2.225 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 64 G C -0.097 174.873 174.900 0.117 0.000 1.060 64 G CA 0.054 45.185 45.100 0.052 0.000 0.833 64 G HN 0.139 nan 8.290 nan 0.000 0.498 65 V N 0.901 120.844 119.914 0.048 0.000 2.384 65 V HA 0.440 4.560 4.120 0.000 0.000 0.287 65 V C -0.159 175.948 176.094 0.021 0.000 1.020 65 V CA -1.114 61.245 62.300 0.098 0.000 0.850 65 V CB 1.694 33.552 31.823 0.058 0.000 0.987 65 V HN 0.279 nan 8.190 nan 0.000 0.436 66 D N 3.052 123.475 120.400 0.037 0.000 2.253 66 D HA 0.570 5.210 4.640 0.000 0.000 0.249 66 D C -0.464 175.675 176.300 -0.269 0.000 1.049 66 D CA -0.103 53.834 54.000 -0.104 0.000 0.929 66 D CB 2.526 43.244 40.800 -0.135 0.000 1.176 66 D HN 0.260 nan 8.370 nan 0.000 0.437 67 V N 1.941 121.576 119.914 -0.465 0.000 2.604 67 V HA 0.349 4.469 4.120 0.000 0.000 0.305 67 V C -1.185 174.375 176.094 -0.889 0.000 1.043 67 V CA -0.730 61.200 62.300 -0.617 0.000 0.888 67 V CB 1.397 32.769 31.823 -0.751 0.000 0.995 67 V HN 0.405 nan 8.190 nan 0.000 0.429 68 Y N 2.027 122.091 120.300 -0.393 0.000 2.327 68 Y HA 0.489 5.039 4.550 -0.000 0.000 0.325 68 Y C 0.573 176.351 175.900 -0.204 0.000 0.999 68 Y CA -0.673 57.256 58.100 -0.285 0.000 1.195 68 Y CB 1.996 40.178 38.460 -0.464 0.000 1.132 68 Y HN 0.665 nan 8.280 nan 0.000 0.455 69 S N 1.758 117.521 115.700 0.106 0.000 2.584 69 S HA 0.811 5.282 4.470 0.000 0.000 0.273 69 S C -0.595 174.092 174.600 0.145 0.000 1.311 69 S CA -0.565 57.772 58.200 0.229 0.000 1.034 69 S CB 1.498 64.929 63.200 0.385 0.000 0.939 69 S HN 0.348 nan 8.310 nan 0.000 0.513 70 V N 2.011 121.950 119.914 0.041 0.000 2.733 70 V HA 0.787 4.907 4.120 0.000 0.000 0.306 70 V C -0.226 175.700 176.094 -0.280 0.000 1.084 70 V CA -0.421 61.764 62.300 -0.191 0.000 0.905 70 V CB 1.534 32.904 31.823 -0.756 0.000 1.010 70 V HN 1.244 nan 8.190 nan 0.000 0.424 71 S N 1.330 116.908 115.700 -0.202 0.000 2.651 71 S HA 0.485 4.955 4.470 0.000 0.000 0.279 71 S C 0.495 175.066 174.600 -0.049 0.000 1.148 71 S CA 0.121 58.118 58.200 -0.337 0.000 0.837 71 S CB 2.000 64.749 63.200 -0.753 0.000 1.138 71 S HN 1.037 nan 8.310 nan 0.000 0.478 72 T N -1.181 113.345 114.554 -0.046 0.000 3.194 72 T HA 0.193 4.543 4.350 0.000 0.000 0.251 72 T C 0.009 174.699 174.700 -0.017 0.000 1.132 72 T CA -0.024 62.075 62.100 -0.001 0.000 1.028 72 T CB -0.762 68.109 68.868 0.005 0.000 0.976 72 T HN 0.580 nan 8.240 nan 0.000 0.535 73 D N 2.931 123.310 120.400 -0.035 0.000 2.383 73 D HA 0.240 4.880 4.640 0.000 0.000 0.248 73 D C 0.818 176.998 176.300 -0.200 0.000 1.170 73 D CA 0.021 53.966 54.000 -0.091 0.000 0.977 73 D CB 1.290 42.032 40.800 -0.096 0.000 1.120 73 D HN 0.434 nan 8.370 nan 0.000 0.481 74 T N -1.914 112.514 114.554 -0.210 0.000 2.816 74 T HA 0.040 4.390 4.350 0.000 0.000 0.282 74 T C 1.521 175.938 174.700 -0.471 0.000 0.993 74 T CA -0.469 61.492 62.100 -0.231 0.000 0.994 74 T CB 0.620 69.412 68.868 -0.126 0.000 1.025 74 T HN 0.443 nan 8.240 nan 0.000 0.529 75 H N 0.002 118.779 119.070 -0.489 0.000 2.491 75 H HA -0.002 4.554 4.556 0.000 0.000 0.290 75 H C 1.642 176.850 175.328 -0.201 0.000 1.050 75 H CA 0.904 56.751 56.048 -0.337 0.000 1.309 75 H CB -0.891 28.640 29.762 -0.386 0.000 1.392 75 H HN 0.679 nan 8.280 nan 0.000 0.554 76 F N 2.012 121.590 119.950 -0.619 0.000 2.102 76 F HA -0.159 4.368 4.527 0.000 0.000 0.298 76 F C 2.778 178.543 175.800 -0.058 0.000 1.105 76 F CA 1.522 59.363 58.000 -0.266 0.000 1.239 76 F CB -0.500 38.313 39.000 -0.310 0.000 0.991 76 F HN 0.109 nan 8.300 nan 0.000 0.474 77 T N -1.529 113.073 114.554 0.079 0.000 2.746 77 T HA -0.219 4.131 4.350 0.000 0.000 0.267 77 T C 1.512 176.299 174.700 0.145 0.000 1.039 77 T CA 1.790 63.961 62.100 0.118 0.000 1.142 77 T CB -0.669 68.227 68.868 0.046 0.000 0.866 77 T HN 0.433 nan 8.240 nan 0.000 0.444 78 H N 0.616 119.747 119.070 0.103 0.000 2.352 78 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 78 H C 2.498 177.722 175.328 -0.173 0.000 1.097 78 H CA 1.427 57.535 56.048 0.101 0.000 1.311 78 H CB 0.003 29.885 29.762 0.199 0.000 1.377 78 H HN 0.209 nan 8.280 nan 0.000 0.504 79 K N 1.620 121.893 120.400 -0.212 0.000 2.032 79 K HA -0.114 4.206 4.320 0.000 0.000 0.209 79 K C 2.257 178.728 176.600 -0.215 0.000 1.048 79 K CA 1.510 57.367 56.287 -0.718 0.000 0.927 79 K CB -0.399 32.020 32.500 -0.133 0.000 0.712 79 K HN 0.217 nan 8.250 nan 0.000 0.441 80 A N -0.438 122.424 122.820 0.070 0.000 1.969 80 A HA -0.103 4.217 4.320 0.000 0.000 0.218 80 A C 2.027 179.805 177.584 0.324 0.000 1.169 80 A CA 1.303 53.464 52.037 0.206 0.000 0.635 80 A CB -1.009 18.167 19.000 0.292 0.000 0.810 80 A HN 0.684 nan 8.150 nan 0.000 0.445 81 W N 0.012 121.309 121.300 -0.005 0.000 2.418 81 W HA -0.075 4.585 4.660 -0.000 0.000 0.292 81 W C 2.002 178.467 176.519 -0.090 0.000 1.213 81 W CA 1.368 58.605 57.345 -0.179 0.000 1.283 81 W CB -0.882 28.236 29.460 -0.570 0.000 1.119 81 W HN 0.619 nan 8.180 nan 0.000 0.542 82 H N -0.876 118.144 119.070 -0.084 0.000 2.421 82 H HA -0.097 4.459 4.556 0.000 0.000 0.298 82 H C 2.219 177.489 175.328 -0.096 0.000 1.087 82 H CA 2.449 58.381 56.048 -0.194 0.000 1.330 82 H CB -0.025 29.564 29.762 -0.289 0.000 1.388 82 H HN -0.083 nan 8.280 nan 0.000 0.526 83 S N -1.382 114.352 115.700 0.057 0.000 2.446 83 S HA -0.063 4.407 4.470 0.000 0.000 0.225 83 S C 2.007 176.639 174.600 0.053 0.000 1.016 83 S CA 0.764 58.996 58.200 0.054 0.000 0.943 83 S CB 0.121 63.371 63.200 0.083 0.000 0.786 83 S HN 0.646 nan 8.310 nan 0.000 0.508 84 S N -0.090 115.682 115.700 0.120 0.000 2.511 84 S HA 0.240 4.710 4.470 0.000 0.000 0.214 84 S C 0.637 175.309 174.600 0.119 0.000 0.997 84 S CA -0.372 57.920 58.200 0.152 0.000 0.908 84 S CB 0.226 63.591 63.200 0.276 0.000 0.803 84 S HN 0.193 nan 8.310 nan 0.000 0.504 85 S N 0.854 116.568 115.700 0.024 0.000 2.449 85 S HA 0.355 4.825 4.470 0.000 0.000 0.310 85 S C 0.644 175.132 174.600 -0.187 0.000 1.096 85 S CA -0.643 57.511 58.200 -0.076 0.000 1.095 85 S CB 1.284 64.338 63.200 -0.244 0.000 1.007 85 S HN 0.341 nan 8.310 nan 0.000 0.474 86 E N 2.403 122.525 120.200 -0.130 0.000 2.150 86 E HA -0.107 4.243 4.350 0.000 0.000 0.193 86 E C 1.777 178.253 176.600 -0.207 0.000 0.985 86 E CA 1.453 57.764 56.400 -0.148 0.000 0.814 86 E CB -0.140 29.508 29.700 -0.086 0.000 0.752 86 E HN 0.826 nan 8.360 nan 0.000 0.466 87 T N 0.384 114.805 114.554 -0.223 0.000 2.942 87 T HA -0.042 4.308 4.350 0.000 0.000 0.265 87 T C 1.906 176.376 174.700 -0.384 0.000 1.062 87 T CA 0.340 62.289 62.100 -0.252 0.000 1.139 87 T CB 0.041 68.793 68.868 -0.194 0.000 0.883 87 T HN -0.060 nan 8.240 nan 0.000 0.468 88 I N 2.207 122.451 120.570 -0.545 0.000 2.394 88 I HA 0.085 4.255 4.170 0.000 0.000 0.251 88 I C 3.052 178.775 176.117 -0.658 0.000 1.136 88 I CA 0.933 61.810 61.300 -0.705 0.000 1.425 88 I CB -1.803 35.543 38.000 -1.089 0.000 1.079 88 I HN 0.395 nan 8.210 nan 0.000 0.425 89 A N 1.810 124.227 122.820 -0.672 0.000 2.024 89 A HA -0.218 4.102 4.320 0.000 0.000 0.220 89 A C 2.132 179.384 177.584 -0.553 0.000 1.164 89 A CA 1.737 53.266 52.037 -0.847 0.000 0.643 89 A CB -0.645 18.082 19.000 -0.456 0.000 0.806 89 A HN 0.630 nan 8.150 nan 0.000 0.451 90 K N -0.454 119.733 120.400 -0.356 0.000 2.487 90 K HA 0.234 4.554 4.320 0.000 0.000 0.192 90 K C 0.000 176.465 176.600 -0.226 0.000 1.027 90 K CA -0.049 56.105 56.287 -0.221 0.000 1.054 90 K CB -0.263 32.133 32.500 -0.173 0.000 0.824 90 K HN 0.429 nan 8.250 nan 0.000 0.510 91 I N 2.888 123.278 120.570 -0.300 0.000 2.517 91 I HA -0.014 4.156 4.170 0.000 0.000 0.285 91 I C 0.724 176.590 176.117 -0.417 0.000 1.106 91 I CA -0.007 60.966 61.300 -0.545 0.000 1.402 91 I CB 0.766 38.339 38.000 -0.712 0.000 1.399 91 I HN 0.087 nan 8.210 nan 0.000 0.535 92 K N 6.264 126.313 120.400 -0.585 0.000 2.413 92 K HA 0.156 4.476 4.320 0.000 0.000 0.204 92 K C -0.447 175.883 176.600 -0.450 0.000 1.041 92 K CA 0.004 56.073 56.287 -0.362 0.000 1.082 92 K CB 0.214 32.654 32.500 -0.101 0.000 0.871 92 K HN 0.546 nan 8.250 nan 0.000 0.535 93 Y N -0.834 119.105 120.300 -0.602 0.000 2.596 93 Y HA 0.725 5.275 4.550 0.000 0.000 0.326 93 Y C 0.176 175.894 175.900 -0.303 0.000 1.167 93 Y CA -2.189 55.580 58.100 -0.551 0.000 1.246 93 Y CB 0.161 38.129 38.460 -0.820 0.000 1.347 93 Y HN -0.091 nan 8.280 nan 0.000 0.515 94 A N 2.309 125.153 122.820 0.041 0.000 2.450 94 A HA 0.425 4.745 4.320 0.000 0.000 0.255 94 A C -0.400 177.306 177.584 0.204 0.000 1.096 94 A CA -0.483 51.613 52.037 0.098 0.000 0.778 94 A CB -0.538 18.585 19.000 0.206 0.000 1.031 94 A HN 0.781 nan 8.150 nan 0.000 0.494 95 M N 3.985 123.692 119.600 0.179 0.000 2.080 95 M HA 0.309 4.789 4.480 0.000 0.000 0.350 95 M C -0.676 175.795 176.300 0.285 0.000 1.143 95 M CA 0.217 55.610 55.300 0.155 0.000 1.064 95 M CB 0.488 33.129 32.600 0.069 0.000 1.429 95 M HN 0.534 nan 8.290 nan 0.000 0.418 96 I N 2.102 122.825 120.570 0.255 0.000 2.474 96 I HA 0.298 4.468 4.170 0.000 0.000 0.287 96 I C 0.915 177.290 176.117 0.429 0.000 1.048 96 I CA -0.246 61.228 61.300 0.290 0.000 1.383 96 I CB 1.239 39.338 38.000 0.166 0.000 1.412 96 I HN 0.666 nan 8.210 nan 0.000 0.531 97 G N 3.193 112.185 108.800 0.321 0.000 2.332 97 G HA2 0.338 4.298 3.960 0.000 0.000 0.310 97 G HA3 0.338 4.298 3.960 0.000 0.000 0.310 97 G C -0.763 174.199 174.900 0.104 0.000 1.123 97 G CA -0.120 45.087 45.100 0.178 0.000 0.873 97 G HN 0.685 nan 8.290 nan 0.000 0.460 98 D N 2.268 122.716 120.400 0.079 0.000 2.739 98 D HA 0.285 4.925 4.640 0.000 0.000 0.335 98 D C -1.070 175.259 176.300 0.048 0.000 1.216 98 D CA -1.444 52.597 54.000 0.069 0.000 0.808 98 D CB 1.322 42.175 40.800 0.087 0.000 1.121 98 D HN 0.182 nan 8.370 nan 0.000 0.499 99 P HA -0.150 nan 4.420 nan 0.000 0.220 99 P C 1.313 178.631 177.300 0.029 0.000 1.148 99 P CA 1.143 64.257 63.100 0.024 0.000 0.803 99 P CB -0.017 31.697 31.700 0.023 0.000 0.782 100 T N -4.957 109.619 114.554 0.036 0.000 3.055 100 T HA 0.212 4.562 4.350 0.000 0.000 0.265 100 T C 1.726 176.446 174.700 0.033 0.000 1.111 100 T CA 0.973 63.092 62.100 0.032 0.000 1.118 100 T CB -1.108 67.781 68.868 0.035 0.000 0.909 100 T HN 0.248 nan 8.240 nan 0.000 0.501 101 G N 0.809 109.636 108.800 0.044 0.000 2.184 101 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 101 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 101 G C 1.247 176.178 174.900 0.052 0.000 0.975 101 G CA 0.474 45.602 45.100 0.048 0.000 0.642 101 G HN 1.097 nan 8.290 nan 0.000 0.536 102 A N 0.055 122.907 122.820 0.053 0.000 1.908 102 A HA 0.156 4.476 4.320 0.000 0.000 0.218 102 A C 2.390 180.013 177.584 0.066 0.000 1.181 102 A CA 1.973 54.040 52.037 0.049 0.000 0.627 102 A CB -0.357 18.676 19.000 0.056 0.000 0.818 102 A HN 0.959 nan 8.150 nan 0.000 0.445 103 L N -0.674 120.609 121.223 0.099 0.000 2.046 103 L HA -0.156 4.184 4.340 0.000 0.000 0.208 103 L C 2.656 179.675 176.870 0.249 0.000 1.077 103 L CA 2.132 57.045 54.840 0.122 0.000 0.747 103 L CB -0.611 41.479 42.059 0.052 0.000 0.896 103 L HN 0.419 nan 8.230 nan 0.000 0.432 104 T N -0.641 114.055 114.554 0.236 0.000 2.746 104 T HA -0.186 4.164 4.350 0.000 0.000 0.267 104 T C 1.906 176.578 174.700 -0.046 0.000 1.039 104 T CA 1.175 63.342 62.100 0.110 0.000 1.142 104 T CB -0.145 68.792 68.868 0.114 0.000 0.866 104 T HN 0.350 nan 8.240 nan 0.000 0.444 105 R N 0.915 121.409 120.500 -0.011 0.000 2.148 105 R HA 0.056 4.396 4.340 0.000 0.000 0.223 105 R C 2.268 178.517 176.300 -0.086 0.000 1.088 105 R CA 0.780 56.852 56.100 -0.047 0.000 0.985 105 R CB -0.219 30.065 30.300 -0.028 0.000 0.880 105 R HN 0.287 nan 8.270 nan 0.000 0.451 106 N N 0.494 119.142 118.700 -0.087 0.000 2.149 106 N HA -0.137 4.603 4.740 0.000 0.000 0.188 106 N C 0.864 176.130 175.510 -0.407 0.000 1.019 106 N CA 1.287 54.203 53.050 -0.223 0.000 0.857 106 N CB -0.149 38.193 38.487 -0.242 0.000 0.997 106 N HN 0.132 nan 8.380 nan 0.000 0.426 107 F N 0.438 120.162 119.950 -0.377 0.000 2.664 107 F HA 0.094 4.621 4.527 0.000 0.000 0.301 107 F C 0.484 176.055 175.800 -0.381 0.000 1.126 107 F CA -0.369 57.281 58.000 -0.583 0.000 1.373 107 F CB -0.217 38.165 39.000 -1.030 0.000 1.042 107 F HN -0.086 nan 8.300 nan 0.000 0.535 108 D N 1.438 121.764 120.400 -0.124 0.000 2.701 108 D HA -0.327 4.313 4.640 0.000 0.000 0.235 108 D C 0.471 176.739 176.300 -0.054 0.000 1.155 108 D CA 0.792 54.750 54.000 -0.069 0.000 0.649 108 D CB -1.276 39.503 40.800 -0.036 0.000 1.050 108 D HN 0.485 nan 8.370 nan 0.000 0.425 109 N N -0.445 118.173 118.700 -0.135 0.000 2.291 109 N HA 0.089 4.829 4.740 0.000 0.000 0.244 109 N C -0.240 175.188 175.510 -0.138 0.000 1.216 109 N CA -0.562 52.387 53.050 -0.169 0.000 0.879 109 N CB 0.122 38.358 38.487 -0.420 0.000 1.167 109 N HN 0.179 nan 8.380 nan 0.000 0.515 110 M N 1.717 121.268 119.600 -0.081 0.000 2.188 110 M HA 0.290 4.770 4.480 0.000 0.000 0.357 110 M C -0.541 175.745 176.300 -0.023 0.000 1.204 110 M CA -0.202 55.072 55.300 -0.042 0.000 1.095 110 M CB 0.643 33.227 32.600 -0.027 0.000 1.604 110 M HN -0.098 nan 8.290 nan 0.000 0.464 111 R N 4.055 124.549 120.500 -0.011 0.000 2.308 111 R HA 0.124 4.464 4.340 0.000 0.000 0.325 111 R C 0.491 176.790 176.300 -0.001 0.000 1.161 111 R CA -0.500 55.599 56.100 -0.003 0.000 1.022 111 R CB 0.228 30.531 30.300 0.006 0.000 1.091 111 R HN 0.696 nan 8.270 nan 0.000 0.497 112 E N 2.019 122.218 120.200 -0.003 0.000 2.118 112 E HA -0.216 4.134 4.350 0.000 0.000 0.195 112 E C 1.040 177.642 176.600 0.002 0.000 0.992 112 E CA 1.686 58.085 56.400 -0.001 0.000 0.804 112 E CB 0.070 29.768 29.700 -0.003 0.000 0.741 112 E HN 0.666 nan 8.360 nan 0.000 0.458 113 D N -0.310 120.092 120.400 0.004 0.000 2.363 113 D HA -0.095 4.545 4.640 0.000 0.000 0.220 113 D C 1.188 177.494 176.300 0.009 0.000 0.994 113 D CA 0.645 54.649 54.000 0.006 0.000 0.890 113 D CB -0.123 40.681 40.800 0.007 0.000 0.906 113 D HN 0.234 nan 8.370 nan 0.000 0.530 114 E N -0.985 119.221 120.200 0.010 0.000 2.453 114 E HA 0.231 4.581 4.350 0.000 0.000 0.211 114 E C 1.205 177.811 176.600 0.009 0.000 0.897 114 E CA 0.265 56.672 56.400 0.012 0.000 1.063 114 E CB 0.683 30.393 29.700 0.017 0.000 1.080 114 E HN 0.283 nan 8.360 nan 0.000 0.512 115 G N 1.945 110.750 108.800 0.007 0.000 2.153 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 115 G C 0.026 174.929 174.900 0.006 0.000 0.994 115 G CA 0.418 45.522 45.100 0.007 0.000 0.698 115 G HN 0.122 nan 8.290 nan 0.000 0.521 116 L N -0.362 120.865 121.223 0.007 0.000 2.342 116 L HA 0.831 5.171 4.340 0.000 0.000 0.271 116 L C 0.801 177.677 176.870 0.010 0.000 1.008 116 L CA -0.853 53.990 54.840 0.005 0.000 0.818 116 L CB 1.923 43.986 42.059 0.007 0.000 1.296 116 L HN 0.236 nan 8.230 nan 0.000 0.427 117 A N 1.087 123.919 122.820 0.020 0.000 2.351 117 A HA 0.279 4.599 4.320 0.000 0.000 0.257 117 A C -0.258 177.345 177.584 0.032 0.000 1.087 117 A CA -0.430 51.630 52.037 0.038 0.000 0.798 117 A CB 0.135 19.238 19.000 0.171 0.000 1.033 117 A HN 0.739 nan 8.150 nan 0.000 0.488 118 D N 0.005 120.406 120.400 0.000 0.000 2.377 118 D HA 0.125 4.765 4.640 0.000 0.000 0.245 118 D C 0.158 176.479 176.300 0.034 0.000 1.196 118 D CA -0.015 53.990 54.000 0.009 0.000 0.962 118 D CB 0.551 41.339 40.800 -0.019 0.000 1.127 118 D HN 0.492 nan 8.370 nan 0.000 0.471 119 R N 0.358 120.869 120.500 0.020 0.000 2.878 119 R HA 0.357 4.697 4.340 0.000 0.000 0.239 119 R C -0.929 175.321 176.300 -0.083 0.000 1.515 119 R CA -0.159 55.937 56.100 -0.007 0.000 1.210 119 R CB -0.358 29.948 30.300 0.009 0.000 1.209 119 R HN 0.325 nan 8.270 nan 0.000 0.610 120 A N 1.842 124.619 122.820 -0.072 0.000 2.386 120 A HA 0.583 4.903 4.320 0.000 0.000 0.311 120 A C -0.741 176.763 177.584 -0.134 0.000 1.068 120 A CA -0.594 51.353 52.037 -0.149 0.000 0.743 120 A CB 2.006 20.923 19.000 -0.138 0.000 1.258 120 A HN 0.412 nan 8.150 nan 0.000 0.429 121 T N 1.612 115.992 114.554 -0.290 0.000 2.824 121 T HA 0.657 5.007 4.350 0.000 0.000 0.282 121 T C -1.264 173.302 174.700 -0.222 0.000 0.993 121 T CA 0.091 62.132 62.100 -0.099 0.000 0.967 121 T CB 0.377 69.242 68.868 -0.005 0.000 0.960 121 T HN 0.342 nan 8.240 nan 0.000 0.441 122 F N 1.518 121.600 119.950 0.220 0.000 2.518 122 F HA 0.550 5.077 4.527 -0.000 0.000 0.323 122 F C -0.133 175.867 175.800 0.333 0.000 1.129 122 F CA -1.090 57.069 58.000 0.265 0.000 0.920 122 F CB 1.574 40.750 39.000 0.293 0.000 1.160 122 F HN 0.186 nan 8.300 nan 0.000 0.440 123 V N 4.556 124.740 119.914 0.450 0.000 2.407 123 V HA 0.524 4.644 4.120 0.000 0.000 0.278 123 V C -0.405 175.965 176.094 0.459 0.000 1.037 123 V CA -0.686 61.877 62.300 0.439 0.000 0.900 123 V CB 1.494 33.541 31.823 0.374 0.000 0.983 123 V HN 0.514 nan 8.190 nan 0.000 0.459 124 V N 4.673 124.858 119.914 0.453 0.000 2.487 124 V HA 0.406 4.526 4.120 0.000 0.000 0.298 124 V C -0.227 175.856 176.094 -0.018 0.000 1.028 124 V CA -0.902 61.570 62.300 0.286 0.000 0.860 124 V CB 1.915 33.983 31.823 0.408 0.000 0.991 124 V HN 1.023 nan 8.190 nan 0.000 0.427 125 D N 5.427 125.602 120.400 -0.375 0.000 2.433 125 D HA 0.286 4.926 4.640 0.000 0.000 0.255 125 D C -2.021 173.868 176.300 -0.685 0.000 1.226 125 D CA -2.106 51.188 54.000 -1.177 0.000 1.015 125 D CB 0.420 40.541 40.800 -1.131 0.000 1.091 125 D HN 0.202 nan 8.370 nan 0.000 0.527 126 P HA -0.112 nan 4.420 nan 0.000 0.221 126 P C 0.524 177.713 177.300 -0.184 0.000 1.145 126 P CA 1.422 64.317 63.100 -0.343 0.000 0.795 126 P CB 0.106 31.640 31.700 -0.276 0.000 0.775 127 Q N -1.716 117.969 119.800 -0.191 0.000 2.280 127 Q HA 0.350 4.690 4.340 0.000 0.000 0.202 127 Q C 1.289 177.240 176.000 -0.080 0.000 0.903 127 Q CA 0.587 56.326 55.803 -0.107 0.000 0.948 127 Q CB -0.675 28.008 28.738 -0.092 0.000 1.058 127 Q HN 0.152 nan 8.270 nan 0.000 0.493 128 G N 0.118 108.869 108.800 -0.081 0.000 2.148 128 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 128 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 128 G C -0.067 174.821 174.900 -0.022 0.000 0.981 128 G CA -0.164 44.923 45.100 -0.021 0.000 0.670 128 G HN 0.260 nan 8.290 nan 0.000 0.528 129 I N 1.142 121.683 120.570 -0.048 0.000 2.365 129 I HA 0.372 4.542 4.170 0.000 0.000 0.291 129 I C 1.154 177.299 176.117 0.047 0.000 1.004 129 I CA -1.467 59.825 61.300 -0.013 0.000 1.311 129 I CB 1.126 39.111 38.000 -0.024 0.000 1.401 129 I HN 0.009 nan 8.210 nan 0.000 0.491 130 I N 6.324 126.953 120.570 0.099 0.000 2.436 130 I HA 0.012 4.182 4.170 0.000 0.000 0.289 130 I C 1.212 177.442 176.117 0.188 0.000 1.083 130 I CA 0.000 61.422 61.300 0.204 0.000 1.372 130 I CB 0.554 38.708 38.000 0.257 0.000 1.408 130 I HN 0.528 nan 8.210 nan 0.000 0.516 131 Q N 5.264 125.203 119.800 0.230 0.000 2.352 131 Q HA 0.386 4.726 4.340 0.000 0.000 0.212 131 Q C 0.100 176.220 176.000 0.200 0.000 0.888 131 Q CA 0.132 56.067 55.803 0.220 0.000 0.934 131 Q CB 1.181 30.106 28.738 0.311 0.000 1.093 131 Q HN 0.765 nan 8.270 nan 0.000 0.523 132 A N 0.440 123.387 122.820 0.212 0.000 2.589 132 A HA 0.728 5.048 4.320 0.000 0.000 0.296 132 A C -1.340 176.308 177.584 0.105 0.000 1.062 132 A CA -0.573 51.551 52.037 0.145 0.000 0.686 132 A CB 1.181 20.265 19.000 0.140 0.000 1.282 132 A HN 0.103 nan 8.150 nan 0.000 0.404 133 I N 0.540 121.111 120.570 0.000 0.000 2.769 133 I HA 0.602 4.772 4.170 0.000 0.000 0.298 133 I C -0.536 175.471 176.117 -0.183 0.000 1.128 133 I CA -0.363 60.821 61.300 -0.193 0.000 1.031 133 I CB 2.553 40.437 38.000 -0.192 0.000 1.235 133 I HN 0.822 nan 8.210 nan 0.000 0.423 134 E N 4.570 124.598 120.200 -0.285 0.000 2.304 134 E HA 0.673 5.023 4.350 0.000 0.000 0.277 134 E C -2.058 174.410 176.600 -0.219 0.000 0.898 134 E CA -0.546 55.748 56.400 -0.177 0.000 0.764 134 E CB 2.653 32.295 29.700 -0.097 0.000 1.216 134 E HN 0.372 nan 8.360 nan 0.000 0.419 135 V N 2.438 122.266 119.914 -0.144 0.000 2.760 135 V HA 0.619 4.739 4.120 0.000 0.000 0.309 135 V C -0.234 175.823 176.094 -0.062 0.000 1.077 135 V CA -0.692 61.537 62.300 -0.118 0.000 0.910 135 V CB 1.754 33.516 31.823 -0.102 0.000 1.008 135 V HN 0.860 nan 8.190 nan 0.000 0.424 136 T N 0.527 115.055 114.554 -0.044 0.000 2.896 136 T HA 0.872 5.222 4.350 0.000 0.000 0.297 136 T C -0.027 174.674 174.700 0.003 0.000 1.108 136 T CA -0.292 61.800 62.100 -0.013 0.000 1.004 136 T CB 1.931 70.799 68.868 -0.000 0.000 1.159 136 T HN 1.242 nan 8.240 nan 0.000 0.499 137 A N 0.842 123.671 122.820 0.014 0.000 2.429 137 A HA 0.387 4.707 4.320 0.000 0.000 0.242 137 A C 1.606 179.215 177.584 0.042 0.000 1.088 137 A CA 0.376 52.428 52.037 0.025 0.000 0.784 137 A CB -0.426 18.590 19.000 0.026 0.000 1.038 137 A HN 1.180 nan 8.150 nan 0.000 0.501 138 E N 0.770 121.001 120.200 0.051 0.000 2.108 138 E HA -0.191 4.159 4.350 0.000 0.000 0.203 138 E C 1.522 178.177 176.600 0.093 0.000 1.022 138 E CA 2.526 58.971 56.400 0.075 0.000 0.823 138 E CB -0.580 29.165 29.700 0.074 0.000 0.744 138 E HN 0.729 nan 8.360 nan 0.000 0.456 139 G N -0.458 108.389 108.800 0.079 0.000 3.233 139 G HA2 0.238 4.198 3.960 0.000 0.000 0.227 139 G HA3 0.238 4.198 3.960 0.000 0.000 0.227 139 G C 0.181 175.126 174.900 0.075 0.000 1.175 139 G CA -0.248 44.903 45.100 0.085 0.000 0.781 139 G HN 0.206 nan 8.290 nan 0.000 0.542 140 I N 1.568 122.179 120.570 0.068 0.000 2.382 140 I HA 0.370 4.540 4.170 0.000 0.000 0.285 140 I C 0.806 176.964 176.117 0.069 0.000 1.007 140 I CA -0.944 60.392 61.300 0.060 0.000 1.142 140 I CB 1.783 39.808 38.000 0.042 0.000 1.289 140 I HN 0.015 nan 8.210 nan 0.000 0.453 141 G N 5.585 114.433 108.800 0.081 0.000 2.503 141 G HA2 0.449 4.409 3.960 0.000 0.000 0.257 141 G HA3 0.449 4.409 3.960 0.000 0.000 0.257 141 G C -0.045 174.909 174.900 0.090 0.000 1.214 141 G CA -0.426 44.733 45.100 0.099 0.000 0.839 141 G HN 0.557 nan 8.290 nan 0.000 0.559 142 R N -0.363 120.209 120.500 0.120 0.000 2.531 142 R HA 0.394 4.734 4.340 0.000 0.000 0.260 142 R C -0.870 175.500 176.300 0.117 0.000 1.144 142 R CA -0.571 55.598 56.100 0.116 0.000 1.171 142 R CB 0.774 31.168 30.300 0.157 0.000 1.199 142 R HN 0.486 nan 8.270 nan 0.000 0.594 143 D N -0.704 119.749 120.400 0.089 0.000 2.620 143 D HA 0.238 4.878 4.640 0.000 0.000 0.252 143 D C 0.080 176.384 176.300 0.007 0.000 1.207 143 D CA -0.366 53.666 54.000 0.053 0.000 0.884 143 D CB 1.911 42.732 40.800 0.035 0.000 1.262 143 D HN 0.535 nan 8.370 nan 0.000 0.552 144 A N 2.739 125.530 122.820 -0.049 0.000 1.978 144 A HA -0.162 4.158 4.320 0.000 0.000 0.220 144 A C 2.013 179.367 177.584 -0.384 0.000 1.170 144 A CA 2.093 53.993 52.037 -0.229 0.000 0.636 144 A CB -0.426 18.372 19.000 -0.336 0.000 0.810 144 A HN 0.614 nan 8.150 nan 0.000 0.448 145 S N 0.129 115.652 115.700 -0.295 0.000 2.399 145 S HA -0.219 4.251 4.470 0.000 0.000 0.231 145 S C 1.611 176.145 174.600 -0.111 0.000 1.022 145 S CA 1.589 59.667 58.200 -0.204 0.000 0.983 145 S CB -0.514 62.661 63.200 -0.041 0.000 0.803 145 S HN 0.635 nan 8.310 nan 0.000 0.480 146 D N 1.212 121.572 120.400 -0.066 0.000 2.149 146 D HA -0.065 4.575 4.640 0.000 0.000 0.201 146 D C 1.864 178.152 176.300 -0.021 0.000 0.972 146 D CA 0.840 54.825 54.000 -0.025 0.000 0.835 146 D CB -0.404 40.396 40.800 -0.000 0.000 0.966 146 D HN 0.322 nan 8.370 nan 0.000 0.476 147 L N 0.279 121.482 121.223 -0.034 0.000 2.012 147 L HA -0.075 4.265 4.340 0.000 0.000 0.210 147 L C 2.136 178.989 176.870 -0.029 0.000 1.073 147 L CA 1.604 56.439 54.840 -0.008 0.000 0.748 147 L CB -0.744 41.314 42.059 -0.003 0.000 0.891 147 L HN 0.192 nan 8.230 nan 0.000 0.431 148 L N -0.713 120.457 121.223 -0.088 0.000 2.046 148 L HA -0.223 4.117 4.340 0.000 0.000 0.208 148 L C 2.830 179.682 176.870 -0.031 0.000 1.077 148 L CA 1.608 56.403 54.840 -0.075 0.000 0.747 148 L CB -0.545 41.447 42.059 -0.112 0.000 0.896 148 L HN 0.319 nan 8.230 nan 0.000 0.432 149 R N 0.468 120.957 120.500 -0.019 0.000 2.081 149 R HA -0.186 4.154 4.340 0.000 0.000 0.235 149 R C 2.251 178.596 176.300 0.075 0.000 1.131 149 R CA 1.525 57.638 56.100 0.021 0.000 0.960 149 R CB 0.008 30.316 30.300 0.013 0.000 0.856 149 R HN 0.313 nan 8.270 nan 0.000 0.436 150 K N 0.024 120.457 120.400 0.055 0.000 2.103 150 K HA -0.054 4.266 4.320 0.000 0.000 0.204 150 K C 2.101 178.729 176.600 0.047 0.000 1.052 150 K CA 1.222 57.552 56.287 0.072 0.000 0.945 150 K CB -0.045 32.496 32.500 0.069 0.000 0.722 150 K HN 0.216 nan 8.250 nan 0.000 0.443 151 I N 1.443 122.015 120.570 0.004 0.000 2.179 151 I HA -0.306 3.864 4.170 0.000 0.000 0.242 151 I C 2.064 178.081 176.117 -0.166 0.000 1.088 151 I CA 1.444 62.685 61.300 -0.097 0.000 1.357 151 I CB -0.166 37.775 38.000 -0.098 0.000 1.051 151 I HN 0.135 nan 8.210 nan 0.000 0.409 152 K N 0.809 121.188 120.400 -0.035 0.000 2.097 152 K HA -0.133 4.187 4.320 0.000 0.000 0.206 152 K C 2.237 178.957 176.600 0.200 0.000 1.049 152 K CA 1.480 57.806 56.287 0.064 0.000 0.933 152 K CB -0.249 32.330 32.500 0.132 0.000 0.717 152 K HN 0.306 nan 8.250 nan 0.000 0.442 153 A N 1.535 124.494 122.820 0.230 0.000 1.898 153 A HA -0.088 4.232 4.320 0.000 0.000 0.216 153 A C 2.389 179.984 177.584 0.019 0.000 1.181 153 A CA 1.727 53.826 52.037 0.103 0.000 0.620 153 A CB -0.698 18.377 19.000 0.126 0.000 0.819 153 A HN 0.318 nan 8.150 nan 0.000 0.442 154 A N -0.568 122.261 122.820 0.015 0.000 1.908 154 A HA -0.239 4.081 4.320 0.000 0.000 0.218 154 A C 2.116 179.695 177.584 -0.009 0.000 1.181 154 A CA 1.721 53.790 52.037 0.053 0.000 0.627 154 A CB -0.598 18.464 19.000 0.105 0.000 0.818 154 A HN 0.660 nan 8.150 nan 0.000 0.445 155 Q N -2.367 117.264 119.800 -0.281 0.000 2.167 155 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 155 Q C 1.934 177.941 176.000 0.012 0.000 0.970 155 Q CA 1.500 57.150 55.803 -0.255 0.000 0.855 155 Q CB -0.265 28.193 28.738 -0.467 0.000 0.911 155 Q HN 0.847 nan 8.270 nan 0.000 0.438 156 Y N 1.102 121.380 120.300 -0.038 0.000 2.163 156 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 156 Y C 2.242 178.179 175.900 0.061 0.000 1.136 156 Y CA 1.552 59.677 58.100 0.043 0.000 1.147 156 Y CB -0.144 38.219 38.460 -0.163 0.000 0.987 156 Y HN 0.022 nan 8.280 nan 0.000 0.509 157 V N -1.136 118.847 119.914 0.114 0.000 2.407 157 V HA -0.183 3.937 4.120 0.000 0.000 0.248 157 V C 2.325 178.433 176.094 0.024 0.000 1.055 157 V CA 1.713 64.052 62.300 0.066 0.000 1.049 157 V CB -1.872 29.993 31.823 0.069 0.000 0.662 157 V HN 0.399 nan 8.190 nan 0.000 0.455 158 A N 0.713 123.580 122.820 0.078 0.000 1.933 158 A HA 0.101 4.421 4.320 0.000 0.000 0.218 158 A C 2.386 179.944 177.584 -0.044 0.000 1.175 158 A CA 2.295 54.386 52.037 0.090 0.000 0.628 158 A CB -0.903 18.263 19.000 0.278 0.000 0.814 158 A HN 1.020 nan 8.150 nan 0.000 0.444 159 A N -2.017 120.690 122.820 -0.187 0.000 2.132 159 A HA 0.107 4.427 4.320 0.000 0.000 0.213 159 A C 0.885 178.039 177.584 -0.717 0.000 1.154 159 A CA 0.361 52.134 52.037 -0.441 0.000 0.753 159 A CB -0.178 18.480 19.000 -0.571 0.000 0.826 159 A HN 0.564 nan 8.150 nan 0.000 0.469 160 H N 0.411 119.322 119.070 -0.266 0.000 2.348 160 H HA 0.231 4.787 4.556 -0.000 0.000 0.232 160 H C -2.861 172.391 175.328 -0.127 0.000 1.419 160 H CA -2.007 53.889 56.048 -0.254 0.000 1.416 160 H CB 0.046 29.516 29.762 -0.488 0.000 1.510 160 H HN 0.323 nan 8.280 nan 0.000 0.507 161 P HA 0.096 nan 4.420 nan 0.000 0.267 161 P C 1.040 178.354 177.300 0.024 0.000 1.209 161 P CA 0.902 64.006 63.100 0.007 0.000 0.763 161 P CB 1.308 33.005 31.700 -0.006 0.000 0.816 162 G N 2.456 111.272 108.800 0.027 0.000 2.255 162 G HA2 -0.136 3.824 3.960 0.000 0.000 0.196 162 G HA3 -0.136 3.824 3.960 0.000 0.000 0.196 162 G C -0.185 174.735 174.900 0.033 0.000 0.998 162 G CA -0.383 44.733 45.100 0.027 0.000 0.656 162 G HN 0.557 nan 8.290 nan 0.000 0.490 163 E N -0.223 120.005 120.200 0.047 0.000 2.277 163 E HA 0.643 4.993 4.350 0.000 0.000 0.266 163 E C -0.286 176.334 176.600 0.033 0.000 0.901 163 E CA -0.656 55.776 56.400 0.053 0.000 0.782 163 E CB 3.043 32.814 29.700 0.117 0.000 1.228 163 E HN 0.709 nan 8.360 nan 0.000 0.424 164 V N -1.709 118.196 119.914 -0.016 0.000 2.962 164 V HA 0.552 4.672 4.120 0.000 0.000 0.313 164 V C -0.594 175.393 176.094 -0.178 0.000 1.099 164 V CA -1.019 61.245 62.300 -0.061 0.000 0.971 164 V CB 1.503 33.307 31.823 -0.032 0.000 1.028 164 V HN 0.783 nan 8.190 nan 0.000 0.430 165 C N 5.194 124.340 119.300 -0.257 0.000 2.265 165 C HA 0.668 5.128 4.460 0.000 0.000 0.332 165 C C -1.301 173.611 174.990 -0.130 0.000 1.248 165 C CA -0.513 58.249 59.018 -0.427 0.000 1.727 165 C CB 0.105 27.464 27.740 -0.636 0.000 2.348 165 C HN 0.916 nan 8.230 nan 0.000 0.519 166 P HA 0.305 nan 4.420 nan 0.000 0.277 166 P C -0.341 177.019 177.300 0.100 0.000 1.276 166 P CA -0.133 62.994 63.100 0.044 0.000 0.788 166 P CB 0.578 32.314 31.700 0.060 0.000 1.114 167 A N 0.501 123.365 122.820 0.074 0.000 2.561 167 A HA 0.006 4.326 4.320 0.000 0.000 0.234 167 A C 0.764 178.404 177.584 0.092 0.000 1.055 167 A CA 0.589 52.670 52.037 0.073 0.000 0.756 167 A CB -0.925 18.103 19.000 0.046 0.000 0.986 167 A HN 0.619 nan 8.150 nan 0.000 0.505 168 K N -0.705 119.745 120.400 0.084 0.000 3.349 168 K HA -0.216 4.104 4.320 0.000 0.000 0.310 168 K C -0.286 176.354 176.600 0.068 0.000 1.267 168 K CA 1.356 57.678 56.287 0.057 0.000 0.920 168 K CB -2.025 30.487 32.500 0.021 0.000 1.240 168 K HN 0.775 nan 8.250 nan 0.000 0.453 169 W N 2.891 124.161 121.300 -0.051 0.000 2.347 169 W HA 0.040 4.700 4.660 0.000 0.000 0.333 169 W C 0.062 176.530 176.519 -0.086 0.000 1.383 169 W CA 0.675 57.972 57.345 -0.080 0.000 1.283 169 W CB 0.457 29.855 29.460 -0.104 0.000 1.253 169 W HN -0.041 nan 8.180 nan 0.000 0.563 170 K N 4.731 124.491 120.400 -1.068 0.000 2.340 170 K HA 0.228 4.548 4.320 0.000 0.000 0.244 170 K C -0.580 174.934 176.600 -1.810 0.000 0.973 170 K CA -1.078 54.561 56.287 -1.080 0.000 0.828 170 K CB 1.710 33.887 32.500 -0.539 0.000 1.226 170 K HN 0.399 nan 8.250 nan 0.000 0.437 171 E N 0.458 119.901 120.200 -1.261 0.000 2.480 171 E HA 0.047 4.397 4.350 0.000 0.000 0.258 171 E C 0.702 177.004 176.600 -0.496 0.000 0.984 171 E CA 0.630 56.541 56.400 -0.815 0.000 0.930 171 E CB 0.194 29.720 29.700 -0.290 0.000 0.936 171 E HN 0.891 nan 8.360 nan 0.000 0.466 172 G N 3.043 111.661 108.800 -0.304 0.000 2.307 172 G HA2 -0.244 3.716 3.960 0.000 0.000 0.210 172 G HA3 -0.244 3.716 3.960 0.000 0.000 0.210 172 G C 0.136 174.949 174.900 -0.146 0.000 1.005 172 G CA -0.203 44.798 45.100 -0.164 0.000 0.634 172 G HN 0.542 nan 8.290 nan 0.000 0.496 173 E N 0.847 120.881 120.200 -0.276 0.000 2.369 173 E HA 0.598 4.948 4.350 0.000 0.000 0.255 173 E C 0.725 177.367 176.600 0.071 0.000 1.172 173 E CA -0.200 56.114 56.400 -0.143 0.000 0.932 173 E CB 0.811 30.364 29.700 -0.246 0.000 1.040 173 E HN 0.712 nan 8.360 nan 0.000 0.454 174 A N 1.151 124.021 122.820 0.084 0.000 2.407 174 A HA 0.296 4.616 4.320 0.000 0.000 0.248 174 A C 0.352 178.035 177.584 0.165 0.000 1.082 174 A CA -0.172 51.930 52.037 0.108 0.000 0.785 174 A CB 0.106 19.140 19.000 0.057 0.000 1.020 174 A HN 0.616 nan 8.150 nan 0.000 0.489 175 T N -0.225 114.371 114.554 0.069 0.000 2.870 175 T HA 0.754 5.104 4.350 0.000 0.000 0.277 175 T C -0.165 174.527 174.700 -0.013 0.000 1.000 175 T CA -0.783 61.290 62.100 -0.046 0.000 0.982 175 T CB 0.588 69.348 68.868 -0.180 0.000 1.249 175 T HN 0.453 nan 8.240 nan 0.000 0.589 176 L N 0.253 121.457 121.223 -0.033 0.000 2.342 176 L HA 0.728 5.068 4.340 0.000 0.000 0.271 176 L C -0.296 176.575 176.870 0.001 0.000 1.008 176 L CA -1.500 53.336 54.840 -0.007 0.000 0.818 176 L CB 2.042 44.096 42.059 -0.008 0.000 1.296 176 L HN 0.955 nan 8.230 nan 0.000 0.427 177 A N 2.830 125.656 122.820 0.009 0.000 2.536 177 A HA 0.658 4.978 4.320 0.000 0.000 0.329 177 A C -2.450 175.140 177.584 0.011 0.000 1.321 177 A CA -1.366 50.679 52.037 0.014 0.000 0.804 177 A CB -0.141 18.869 19.000 0.017 0.000 1.126 177 A HN 0.399 nan 8.150 nan 0.000 0.480 178 P HA 0.203 nan 4.420 nan 0.000 0.262 178 P C 0.079 177.385 177.300 0.010 0.000 1.182 178 P CA 0.795 63.900 63.100 0.009 0.000 0.761 178 P CB 0.659 32.364 31.700 0.009 0.000 0.795 179 S N 1.435 117.141 115.700 0.009 0.000 2.587 179 S HA 0.223 4.693 4.470 0.000 0.000 0.269 179 S C 0.380 174.985 174.600 0.008 0.000 1.154 179 S CA -0.923 57.282 58.200 0.008 0.000 0.824 179 S CB 0.558 63.763 63.200 0.009 0.000 1.118 179 S HN 0.312 nan 8.310 nan 0.000 0.462 180 L N 0.825 122.053 121.223 0.007 0.000 2.012 180 L HA -0.074 4.266 4.340 0.000 0.000 0.210 180 L C 2.143 179.017 176.870 0.006 0.000 1.073 180 L CA 2.324 57.168 54.840 0.006 0.000 0.748 180 L CB -0.454 41.608 42.059 0.006 0.000 0.891 180 L HN 0.966 nan 8.230 nan 0.000 0.431 181 D N -0.215 120.189 120.400 0.007 0.000 2.221 181 D HA -0.218 4.422 4.640 0.000 0.000 0.204 181 D C 2.122 178.426 176.300 0.007 0.000 0.982 181 D CA 1.155 55.158 54.000 0.007 0.000 0.857 181 D CB 0.088 40.892 40.800 0.007 0.000 0.934 181 D HN 0.456 nan 8.370 nan 0.000 0.475 182 L N 0.492 121.719 121.223 0.007 0.000 2.509 182 L HA 0.051 4.391 4.340 0.000 0.000 0.222 182 L C 0.242 177.117 176.870 0.007 0.000 1.123 182 L CA 0.023 54.868 54.840 0.008 0.000 0.856 182 L CB 0.468 42.532 42.059 0.008 0.000 0.985 182 L HN -0.255 nan 8.230 nan 0.000 0.456 183 V N 1.696 121.615 119.914 0.007 0.000 2.452 183 V HA 0.114 4.234 4.120 0.000 0.000 0.286 183 V C 1.387 177.485 176.094 0.006 0.000 0.995 183 V CA 1.227 63.531 62.300 0.007 0.000 1.116 183 V CB -0.250 31.577 31.823 0.006 0.000 0.954 183 V HN 0.676 nan 8.190 nan 0.000 0.473 184 G N 4.323 113.127 108.800 0.007 0.000 2.195 184 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 184 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 184 G C 0.970 175.874 174.900 0.007 0.000 0.984 184 G CA 0.450 45.553 45.100 0.006 0.000 0.633 184 G HN 0.616 nan 8.290 nan 0.000 0.525 185 K N -0.064 120.340 120.400 0.007 0.000 2.031 185 K HA 0.227 4.547 4.320 0.000 0.000 0.205 185 K C 1.756 178.360 176.600 0.008 0.000 1.049 185 K CA 0.863 57.155 56.287 0.007 0.000 0.939 185 K CB 0.002 32.507 32.500 0.007 0.000 0.717 185 K HN 0.531 nan 8.250 nan 0.000 0.438 186 I N 0.000 120.575 120.570 0.008 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.009 0.000 1.566 186 I CB 0.000 38.006 38.000 0.011 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494