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 1n0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSXTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSXVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VXLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.316 177.584 -0.447 0.000 1.274 1 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 1 A CB 0.000 18.893 19.000 -0.179 0.000 0.831 2 V N 3.035 122.714 119.914 -0.392 0.000 2.383 2 V HA 0.612 4.732 4.120 0.001 0.000 0.275 2 V C 0.678 176.711 176.094 -0.101 0.000 1.036 2 V CA 0.262 62.434 62.300 -0.213 0.000 0.889 2 V CB 1.192 32.941 31.823 -0.124 0.000 0.985 2 V HN 1.177 nan 8.190 nan 0.000 0.459 3 S N 5.788 121.448 115.700 -0.067 0.000 2.501 3 S HA 0.806 5.276 4.470 0.001 0.000 0.301 3 S C -0.935 173.666 174.600 0.002 0.000 1.096 3 S CA -0.764 57.418 58.200 -0.029 0.000 1.063 3 S CB 1.996 65.177 63.200 -0.031 0.000 1.042 3 S HN 0.494 nan 8.310 nan 0.000 0.494 4 L N 2.277 123.512 121.223 0.020 0.000 2.317 4 L HA 0.506 4.846 4.340 0.001 0.000 0.281 4 L C 0.611 177.497 176.870 0.026 0.000 1.024 4 L CA -0.371 54.496 54.840 0.044 0.000 0.810 4 L CB 1.340 43.450 42.059 0.084 0.000 1.240 4 L HN 0.897 nan 8.230 nan 0.000 0.427 5 D N 2.713 123.123 120.400 0.016 0.000 2.378 5 D HA -0.056 4.584 4.640 0.001 0.000 0.227 5 D C 0.122 176.432 176.300 0.017 0.000 1.012 5 D CA 0.513 54.519 54.000 0.010 0.000 0.905 5 D CB 0.018 40.818 40.800 0.000 0.000 0.895 5 D HN 0.602 nan 8.370 nan 0.000 0.532 6 R N -2.301 118.212 120.500 0.022 0.000 2.716 6 R HA 0.436 4.777 4.340 0.001 0.000 0.271 6 R C -0.093 176.233 176.300 0.043 0.000 1.028 6 R CA -0.546 55.574 56.100 0.033 0.000 0.883 6 R CB 0.102 30.418 30.300 0.027 0.000 1.250 6 R HN -0.104 nan 8.270 nan 0.000 0.465 7 T N -2.023 112.562 114.554 0.053 0.000 3.069 7 T HA 0.230 4.581 4.350 0.001 0.000 0.252 7 T C 0.355 175.093 174.700 0.063 0.000 1.053 7 T CA -0.275 61.861 62.100 0.059 0.000 0.964 7 T CB -0.245 68.660 68.868 0.062 0.000 1.005 7 T HN 0.710 nan 8.240 nan 0.000 0.532 8 R N -0.553 119.981 120.500 0.058 0.000 2.712 8 R HA 0.758 5.099 4.340 0.001 0.000 0.272 8 R C -2.238 174.085 176.300 0.039 0.000 1.032 8 R CA -1.109 55.019 56.100 0.046 0.000 0.874 8 R CB 0.948 31.349 30.300 0.168 0.000 1.256 8 R HN 0.094 nan 8.270 nan 0.000 0.468 9 A N 1.345 124.172 122.820 0.012 0.000 2.422 9 A HA 0.614 4.935 4.320 0.001 0.000 0.302 9 A C -1.190 176.472 177.584 0.131 0.000 1.041 9 A CA -0.751 51.301 52.037 0.025 0.000 0.708 9 A CB 2.224 21.180 19.000 -0.073 0.000 1.257 9 A HN 0.358 nan 8.150 nan 0.000 0.414 10 V N 2.269 122.269 119.914 0.143 0.000 2.398 10 V HA 0.406 4.527 4.120 0.001 0.000 0.286 10 V C -0.780 175.389 176.094 0.125 0.000 1.026 10 V CA -0.243 62.177 62.300 0.199 0.000 0.868 10 V CB 1.174 33.075 31.823 0.131 0.000 0.982 10 V HN 0.775 nan 8.190 nan 0.000 0.443 11 F N 4.185 124.173 119.950 0.064 0.000 2.361 11 F HA 0.394 4.922 4.527 0.001 0.000 0.364 11 F C 0.501 176.264 175.800 -0.061 0.000 1.120 11 F CA -0.620 57.396 58.000 0.028 0.000 1.102 11 F CB 0.913 39.979 39.000 0.109 0.000 1.183 11 F HN 0.559 nan 8.300 nan 0.000 0.476 12 D N 4.938 125.167 120.400 -0.286 0.000 2.367 12 D HA 0.087 4.727 4.640 0.001 0.000 0.255 12 D C 1.502 177.778 176.300 -0.040 0.000 1.300 12 D CA 0.318 54.223 54.000 -0.158 0.000 0.959 12 D CB 1.146 41.841 40.800 -0.174 0.000 1.064 12 D HN 0.822 nan 8.370 nan 0.000 0.509 13 G N 2.674 111.459 108.800 -0.025 0.000 2.549 13 G HA2 -0.306 3.654 3.960 0.001 0.000 0.222 13 G HA3 -0.306 3.654 3.960 0.001 0.000 0.222 13 G C 1.376 176.369 174.900 0.155 0.000 1.100 13 G CA 1.124 46.277 45.100 0.089 0.000 0.739 13 G HN 0.554 nan 8.290 nan 0.000 0.577 14 S N -0.867 114.866 115.700 0.055 0.000 2.607 14 S HA 0.177 4.647 4.470 0.001 0.000 0.224 14 S C 0.564 175.194 174.600 0.051 0.000 0.969 14 S CA 0.170 58.399 58.200 0.048 0.000 0.927 14 S CB 0.270 63.476 63.200 0.009 0.000 0.772 14 S HN 0.284 nan 8.310 nan 0.000 0.533 15 E N 0.474 120.709 120.200 0.059 0.000 2.320 15 E HA 0.479 4.830 4.350 0.001 0.000 0.264 15 E C -0.154 176.543 176.600 0.162 0.000 0.923 15 E CA -0.689 55.731 56.400 0.033 0.000 0.796 15 E CB 1.476 31.113 29.700 -0.104 0.000 1.262 15 E HN -0.045 nan 8.360 nan 0.000 0.428 16 K N 0.033 120.516 120.400 0.137 0.000 2.166 16 K HA 0.070 4.391 4.320 0.001 0.000 0.201 16 K C 0.870 177.682 176.600 0.354 0.000 1.052 16 K CA 0.563 56.983 56.287 0.222 0.000 0.969 16 K CB 0.187 32.761 32.500 0.123 0.000 0.761 16 K HN 0.503 nan 8.250 nan 0.000 0.459 20 L N 1.756 122.918 121.223 -0.102 0.000 2.341 20 L HA 0.609 4.949 4.340 0.001 0.000 0.278 20 L C -0.755 176.086 176.870 -0.049 0.000 1.005 20 L CA -1.035 53.733 54.840 -0.120 0.000 0.818 20 L CB 1.713 43.614 42.059 -0.263 0.000 1.259 20 L HN 0.678 nan 8.230 nan 0.000 0.418 21 D N 3.803 124.184 120.400 -0.031 0.000 2.264 21 D HA 0.557 5.197 4.640 0.001 0.000 0.250 21 D C -0.172 176.134 176.300 0.009 0.000 1.113 21 D CA 0.101 54.097 54.000 -0.007 0.000 0.871 21 D CB 1.522 42.318 40.800 -0.008 0.000 1.167 21 D HN 0.386 nan 8.370 nan 0.000 0.447 22 I N -1.757 118.825 120.570 0.020 0.000 3.239 22 I HA 0.814 4.985 4.170 0.001 0.000 0.314 22 I C -0.726 175.398 176.117 0.012 0.000 1.126 22 I CA -0.955 60.360 61.300 0.025 0.000 0.973 22 I CB 2.380 40.411 38.000 0.052 0.000 1.252 22 I HN 0.366 nan 8.210 nan 0.000 0.463 23 S N 0.984 116.683 115.700 -0.002 0.000 2.586 23 S HA 0.349 4.820 4.470 0.001 0.000 0.277 23 S C -1.632 172.939 174.600 -0.048 0.000 1.131 23 S CA -0.940 57.252 58.200 -0.013 0.000 0.848 23 S CB 1.199 64.391 63.200 -0.013 0.000 1.091 23 S HN 0.928 nan 8.310 nan 0.000 0.453 24 N N 0.813 119.485 118.700 -0.047 0.000 2.457 24 N HA 0.369 5.110 4.740 0.001 0.000 0.250 24 N C -0.464 175.000 175.510 -0.077 0.000 0.982 24 N CA -0.513 52.475 53.050 -0.104 0.000 0.941 24 N CB 0.942 39.412 38.487 -0.029 0.000 1.120 24 N HN 0.617 nan 8.380 nan 0.000 0.505 25 D N 1.785 122.118 120.400 -0.112 0.000 2.328 25 D HA -0.031 4.610 4.640 0.001 0.000 0.221 25 D C -0.293 175.983 176.300 -0.040 0.000 1.072 25 D CA 0.161 54.123 54.000 -0.063 0.000 0.850 25 D CB 0.046 40.810 40.800 -0.060 0.000 0.922 25 D HN 0.639 nan 8.370 nan 0.000 0.516 26 N N 1.354 120.032 118.700 -0.038 0.000 2.408 26 N HA 0.030 4.771 4.740 0.001 0.000 0.257 26 N C 0.080 175.619 175.510 0.047 0.000 1.064 26 N CA -0.482 52.587 53.050 0.031 0.000 0.952 26 N CB 0.467 39.028 38.487 0.123 0.000 1.093 26 N HN -0.324 nan 8.380 nan 0.000 0.490 27 K N 2.437 122.858 120.400 0.036 0.000 2.790 27 K HA 0.069 4.389 4.320 0.001 0.000 0.229 27 K C 0.180 176.803 176.600 0.039 0.000 1.040 27 K CA 0.343 56.649 56.287 0.032 0.000 1.211 27 K CB 0.423 32.936 32.500 0.021 0.000 1.002 27 K HN 0.637 nan 8.250 nan 0.000 0.479 28 Q N -1.010 118.824 119.800 0.056 0.000 2.360 28 Q HA 0.265 4.606 4.340 0.001 0.000 0.178 28 Q C -0.444 175.593 176.000 0.061 0.000 0.673 28 Q CA -0.226 55.608 55.803 0.050 0.000 0.896 28 Q CB 0.525 29.290 28.738 0.044 0.000 1.234 28 Q HN 0.114 nan 8.270 nan 0.000 0.416 29 L N 4.308 125.586 121.223 0.091 0.000 2.312 29 L HA 0.475 4.815 4.340 0.001 0.000 0.281 29 L C -2.214 174.749 176.870 0.155 0.000 1.070 29 L CA -1.998 52.894 54.840 0.087 0.000 0.805 29 L CB 0.581 42.679 42.059 0.066 0.000 1.174 29 L HN 0.031 nan 8.230 nan 0.000 0.434 30 P HA 0.244 nan 4.420 nan 0.000 0.277 30 P C -1.542 175.866 177.300 0.180 0.000 1.271 30 P CA -0.286 62.897 63.100 0.137 0.000 0.795 30 P CB 0.987 32.724 31.700 0.062 0.000 1.101 31 Y N -1.620 118.692 120.300 0.020 0.000 2.571 31 Y HA 0.340 4.890 4.550 0.001 0.000 0.341 31 Y C -0.222 175.694 175.900 0.027 0.000 1.076 31 Y CA -1.054 57.059 58.100 0.023 0.000 1.029 31 Y CB 1.781 40.256 38.460 0.024 0.000 1.308 31 Y HN 0.055 nan 8.280 nan 0.000 0.461 32 L N 2.292 123.631 121.223 0.192 0.000 2.331 32 L HA 0.800 5.140 4.340 0.001 0.000 0.275 32 L C -0.500 176.468 176.870 0.164 0.000 1.022 32 L CA -0.767 54.151 54.840 0.132 0.000 0.812 32 L CB 1.441 43.543 42.059 0.072 0.000 1.257 32 L HN 0.769 nan 8.230 nan 0.000 0.435 33 A N 3.247 126.144 122.820 0.128 0.000 2.375 33 A HA 0.575 4.895 4.320 0.001 0.000 0.291 33 A C -0.464 177.189 177.584 0.115 0.000 1.160 33 A CA -0.553 51.556 52.037 0.120 0.000 0.747 33 A CB 0.858 19.919 19.000 0.102 0.000 1.170 33 A HN 0.745 nan 8.150 nan 0.000 0.458 34 Q N 0.899 120.782 119.800 0.138 0.000 2.286 34 Q HA 0.581 4.921 4.340 0.001 0.000 0.257 34 Q C -0.072 176.022 176.000 0.156 0.000 0.941 34 Q CA -0.040 55.879 55.803 0.194 0.000 0.912 34 Q CB 1.733 30.650 28.738 0.298 0.000 1.192 34 Q HN 0.855 nan 8.270 nan 0.000 0.410 35 A N 3.380 126.294 122.820 0.155 0.000 2.359 35 A HA 0.743 5.063 4.320 0.001 0.000 0.303 35 A C -1.636 176.010 177.584 0.104 0.000 1.066 35 A CA -0.550 51.459 52.037 -0.046 0.000 0.730 35 A CB 0.505 19.548 19.000 0.072 0.000 1.211 35 A HN 0.794 nan 8.150 nan 0.000 0.439 36 W N 1.564 122.691 121.300 -0.288 0.000 2.988 36 W HA 0.798 5.459 4.660 0.001 0.000 0.355 36 W C -2.125 174.313 176.519 -0.135 0.000 1.233 36 W CA -1.005 56.255 57.345 -0.141 0.000 1.176 36 W CB 0.620 30.025 29.460 -0.092 0.000 1.477 36 W HN 0.514 nan 8.180 nan 0.000 0.582 37 I N 1.866 122.582 120.570 0.242 0.000 2.530 37 I HA 0.387 4.557 4.170 0.001 0.000 0.297 37 I C -0.245 176.068 176.117 0.327 0.000 1.011 37 I CA -1.038 60.367 61.300 0.174 0.000 1.107 37 I CB 2.056 40.136 38.000 0.133 0.000 1.285 37 I HN 0.519 nan 8.210 nan 0.000 0.436 38 E N 3.442 123.820 120.200 0.297 0.000 2.320 38 E HA 0.323 4.673 4.350 0.001 0.000 0.264 38 E C -1.101 175.724 176.600 0.376 0.000 0.923 38 E CA -0.909 55.682 56.400 0.319 0.000 0.796 38 E CB 1.821 31.678 29.700 0.262 0.000 1.262 38 E HN 0.599 nan 8.360 nan 0.000 0.428 39 N N -0.036 118.840 118.700 0.294 0.000 2.566 39 N HA 0.000 4.741 4.740 0.001 0.000 0.299 39 N C 0.798 176.414 175.510 0.176 0.000 1.277 39 N CA -0.383 52.811 53.050 0.240 0.000 0.965 39 N CB 0.265 38.840 38.487 0.147 0.000 1.142 39 N HN 0.608 nan 8.380 nan 0.000 0.596 40 E N -0.746 119.441 120.200 -0.022 0.000 2.136 40 E HA -0.255 4.096 4.350 0.001 0.000 0.202 40 E C 0.171 176.853 176.600 0.136 0.000 1.019 40 E CA 1.506 57.911 56.400 0.008 0.000 0.819 40 E CB -0.107 29.550 29.700 -0.073 0.000 0.739 40 E HN 0.496 nan 8.360 nan 0.000 0.458 41 N N 0.167 118.915 118.700 0.079 0.000 2.276 41 N HA 0.003 4.743 4.740 0.001 0.000 0.212 41 N C -0.442 175.070 175.510 0.005 0.000 1.127 41 N CA 0.257 53.334 53.050 0.046 0.000 0.834 41 N CB 0.817 39.321 38.487 0.029 0.000 1.014 41 N HN 0.214 nan 8.380 nan 0.000 0.491 42 Q N -0.180 119.628 119.800 0.014 0.000 2.503 42 Q HA -0.173 4.168 4.340 0.001 0.000 0.267 42 Q C -1.108 174.906 176.000 0.024 0.000 1.030 42 Q CA 0.782 56.543 55.803 -0.070 0.000 1.041 42 Q CB -1.730 26.855 28.738 -0.256 0.000 1.406 42 Q HN 0.520 nan 8.270 nan 0.000 0.524 43 E N 1.335 121.575 120.200 0.067 0.000 2.167 43 E HA 0.286 4.637 4.350 0.001 0.000 0.284 43 E C -0.159 176.509 176.600 0.113 0.000 1.016 43 E CA -0.549 55.890 56.400 0.066 0.000 0.817 43 E CB 1.164 30.894 29.700 0.050 0.000 1.080 43 E HN 0.075 nan 8.360 nan 0.000 0.397 44 K N 3.577 124.038 120.400 0.101 0.000 2.485 44 K HA 0.135 4.455 4.320 0.001 0.000 0.277 44 K C -0.688 175.970 176.600 0.098 0.000 0.990 44 K CA 0.330 56.696 56.287 0.131 0.000 0.994 44 K CB 0.432 32.916 32.500 -0.027 0.000 0.906 44 K HN 0.504 nan 8.250 nan 0.000 0.488 45 I N 5.016 125.667 120.570 0.135 0.000 2.656 45 I HA 0.150 4.321 4.170 0.001 0.000 0.292 45 I C 0.164 176.329 176.117 0.081 0.000 1.144 45 I CA -0.695 60.662 61.300 0.094 0.000 1.038 45 I CB 1.959 40.030 38.000 0.119 0.000 1.244 45 I HN 0.617 nan 8.210 nan 0.000 0.420 46 I N 2.704 123.299 120.570 0.042 0.000 4.288 46 I HA 0.013 4.184 4.170 0.001 0.000 0.331 46 I C 1.810 177.938 176.117 0.017 0.000 1.322 46 I CA 0.738 62.058 61.300 0.033 0.000 1.149 46 I CB -0.162 37.846 38.000 0.013 0.000 1.112 46 I HN 0.670 nan 8.210 nan 0.000 0.403 47 T N -1.553 113.007 114.554 0.010 0.000 3.092 47 T HA 0.562 4.912 4.350 0.001 0.000 0.258 47 T C 0.855 175.543 174.700 -0.020 0.000 1.031 47 T CA 0.221 62.320 62.100 -0.003 0.000 0.925 47 T CB 0.511 69.378 68.868 -0.001 0.000 1.036 47 T HN 0.435 nan 8.240 nan 0.000 0.544 48 G N 2.414 111.194 108.800 -0.033 0.000 2.373 48 G HA2 0.051 4.012 3.960 0.001 0.000 0.634 48 G HA3 0.051 4.012 3.960 0.001 0.000 0.634 48 G C -2.414 172.442 174.900 -0.072 0.000 1.267 48 G CA -0.314 44.735 45.100 -0.084 0.000 1.008 48 G HN 0.014 nan 8.290 nan 0.000 0.497 49 P HA 0.203 nan 4.420 nan 0.000 0.242 49 P C 0.271 177.360 177.300 -0.352 0.000 1.197 49 P CA 0.812 63.788 63.100 -0.206 0.000 0.765 49 P CB 0.216 31.801 31.700 -0.191 0.000 0.936 50 V N 2.149 121.799 119.914 -0.439 0.000 2.588 50 V HA 0.449 4.570 4.120 0.001 0.000 0.304 50 V C 0.258 176.200 176.094 -0.254 0.000 1.042 50 V CA -0.979 61.030 62.300 -0.485 0.000 0.877 50 V CB 2.327 33.660 31.823 -0.817 0.000 0.996 50 V HN -0.016 nan 8.190 nan 0.000 0.425 51 I N 1.373 121.858 120.570 -0.142 0.000 2.730 51 I HA 1.013 5.184 4.170 0.001 0.000 0.298 51 I C -0.268 175.877 176.117 0.046 0.000 1.089 51 I CA -0.918 60.367 61.300 -0.026 0.000 1.041 51 I CB 2.340 40.335 38.000 -0.009 0.000 1.235 51 I HN 0.621 nan 8.210 nan 0.000 0.423 52 A N 3.521 126.410 122.820 0.115 0.000 2.292 52 A HA 0.815 5.135 4.320 0.001 0.000 0.319 52 A C -0.294 177.378 177.584 0.147 0.000 1.206 52 A CA -0.430 51.722 52.037 0.192 0.000 0.835 52 A CB 1.169 20.348 19.000 0.297 0.000 1.164 52 A HN 0.784 nan 8.150 nan 0.000 0.505 53 T N 4.619 119.255 114.554 0.137 0.000 2.971 53 T HA 0.635 4.985 4.350 0.001 0.000 0.304 53 T C -2.961 171.800 174.700 0.103 0.000 1.038 53 T CA -0.749 61.413 62.100 0.104 0.000 1.007 53 T CB 2.033 70.946 68.868 0.075 0.000 1.055 53 T HN 0.591 nan 8.240 nan 0.000 0.451 54 P HA 0.400 nan 4.420 nan 0.000 0.282 54 P C -2.365 174.997 177.300 0.104 0.000 1.259 54 P CA -1.725 61.426 63.100 0.086 0.000 0.826 54 P CB 1.219 32.961 31.700 0.069 0.000 1.064 55 P HA -0.076 nan 4.420 nan 0.000 0.216 55 P C -0.072 177.296 177.300 0.113 0.000 1.150 55 P CA 1.424 64.590 63.100 0.109 0.000 0.837 55 P CB 0.176 31.922 31.700 0.077 0.000 0.786 56 V N -1.499 118.467 119.914 0.088 0.000 3.048 56 V HA 0.392 4.512 4.120 0.001 0.000 0.303 56 V C -1.019 175.119 176.094 0.073 0.000 1.214 56 V CA -0.835 61.516 62.300 0.085 0.000 0.984 56 V CB 2.325 34.188 31.823 0.067 0.000 1.054 56 V HN 0.059 nan 8.190 nan 0.000 0.430 57 Q N 1.956 121.802 119.800 0.077 0.000 2.426 57 Q HA 0.644 4.985 4.340 0.001 0.000 0.278 57 Q C -1.189 174.855 176.000 0.073 0.000 1.007 57 Q CA -1.020 54.824 55.803 0.068 0.000 0.850 57 Q CB 2.736 31.515 28.738 0.069 0.000 1.427 57 Q HN 0.692 nan 8.270 nan 0.000 0.391 58 R N 1.991 122.529 120.500 0.063 0.000 2.410 58 R HA 0.578 4.919 4.340 0.001 0.000 0.288 58 R C -1.222 175.122 176.300 0.074 0.000 1.051 58 R CA -0.357 55.784 56.100 0.069 0.000 1.021 58 R CB 0.735 31.066 30.300 0.051 0.000 1.032 58 R HN 0.734 nan 8.270 nan 0.000 0.481 59 L N 4.005 125.286 121.223 0.097 0.000 2.372 59 L HA 0.365 4.706 4.340 0.001 0.000 0.273 59 L C -0.105 176.824 176.870 0.099 0.000 0.989 59 L CA -0.659 54.234 54.840 0.089 0.000 0.841 59 L CB 1.918 44.030 42.059 0.088 0.000 1.225 59 L HN 0.642 nan 8.230 nan 0.000 0.414 60 E N 4.623 124.865 120.200 0.070 0.000 2.390 60 E HA 0.179 4.530 4.350 0.001 0.000 0.261 60 E C -2.209 174.433 176.600 0.069 0.000 1.076 60 E CA -1.634 54.806 56.400 0.067 0.000 0.905 60 E CB 0.610 30.338 29.700 0.046 0.000 0.984 60 E HN 0.277 nan 8.360 nan 0.000 0.427 61 P HA -0.158 nan 4.420 nan 0.000 0.261 61 P C 0.638 177.961 177.300 0.037 0.000 1.173 61 P CA 1.015 64.154 63.100 0.065 0.000 0.760 61 P CB 0.253 31.991 31.700 0.063 0.000 0.783 62 G N 1.923 110.737 108.800 0.022 0.000 2.196 62 G HA2 -0.244 3.716 3.960 0.001 0.000 0.268 62 G HA3 -0.244 3.716 3.960 0.001 0.000 0.268 62 G C 0.430 175.337 174.900 0.012 0.000 0.975 62 G CA 0.271 45.378 45.100 0.011 0.000 0.648 62 G HN 0.927 nan 8.290 nan 0.000 0.538 63 A N -0.259 122.572 122.820 0.019 0.000 2.340 63 A HA 0.698 5.018 4.320 0.001 0.000 0.268 63 A C 0.526 178.119 177.584 0.015 0.000 1.100 63 A CA 0.264 52.313 52.037 0.020 0.000 0.803 63 A CB 0.563 19.581 19.000 0.030 0.000 1.043 63 A HN 0.430 nan 8.150 nan 0.000 0.488 64 K N 0.418 120.826 120.400 0.014 0.000 2.185 64 K HA 0.746 5.067 4.320 0.001 0.000 0.240 64 K C -0.332 176.280 176.600 0.019 0.000 0.983 64 K CA -0.478 55.817 56.287 0.012 0.000 0.873 64 K CB 1.815 34.320 32.500 0.008 0.000 1.118 64 K HN 0.697 nan 8.250 nan 0.000 0.441 68 R N 4.164 124.706 120.500 0.070 0.000 2.346 68 R HA 0.798 5.138 4.340 0.001 0.000 0.311 68 R C -1.452 174.898 176.300 0.084 0.000 0.983 68 R CA -0.633 55.501 56.100 0.056 0.000 0.880 68 R CB 1.175 31.509 30.300 0.058 0.000 1.100 68 R HN 0.718 nan 8.270 nan 0.000 0.453 69 L N 3.817 125.097 121.223 0.094 0.000 2.313 69 L HA 0.441 4.781 4.340 0.001 0.000 0.283 69 L C -0.345 176.683 176.870 0.263 0.000 1.013 69 L CA -0.604 54.329 54.840 0.155 0.000 0.816 69 L CB 1.837 44.009 42.059 0.188 0.000 1.236 69 L HN 0.772 nan 8.230 nan 0.000 0.419 70 S N 0.342 116.120 115.700 0.130 0.000 2.595 70 S HA 0.783 5.253 4.470 0.001 0.000 0.281 70 S C -0.419 174.124 174.600 -0.094 0.000 1.117 70 S CA -0.747 57.523 58.200 0.117 0.000 0.873 70 S CB 2.089 65.339 63.200 0.084 0.000 1.108 70 S HN 0.578 nan 8.310 nan 0.000 0.477 71 T N -0.468 114.023 114.554 -0.104 0.000 2.895 71 T HA 0.746 5.097 4.350 0.001 0.000 0.283 71 T C 0.362 174.998 174.700 -0.107 0.000 1.014 71 T CA -0.502 61.464 62.100 -0.223 0.000 1.037 71 T CB 1.059 69.769 68.868 -0.264 0.000 1.006 71 T HN 0.981 nan 8.240 nan 0.000 0.468 72 T N -0.333 114.145 114.554 -0.127 0.000 2.897 72 T HA 0.479 4.830 4.350 0.001 0.000 0.278 72 T C -1.858 172.804 174.700 -0.063 0.000 0.981 72 T CA -1.973 60.084 62.100 -0.072 0.000 0.973 72 T CB 0.538 69.366 68.868 -0.066 0.000 1.092 72 T HN 0.275 nan 8.240 nan 0.000 0.543 73 P HA -0.061 nan 4.420 nan 0.000 0.217 73 P C 0.699 177.977 177.300 -0.036 0.000 1.148 73 P CA 0.963 64.048 63.100 -0.024 0.000 0.828 73 P CB -0.128 31.564 31.700 -0.013 0.000 0.783 74 D N -1.492 118.880 120.400 -0.047 0.000 2.392 74 D HA -0.085 4.556 4.640 0.001 0.000 0.228 74 D C 1.527 177.780 176.300 -0.079 0.000 1.003 74 D CA 0.314 54.285 54.000 -0.048 0.000 0.917 74 D CB -0.666 40.110 40.800 -0.040 0.000 0.890 74 D HN 0.140 nan 8.370 nan 0.000 0.532 75 I N 0.715 121.215 120.570 -0.117 0.000 2.394 75 I HA -0.214 3.957 4.170 0.001 0.000 0.251 75 I C 1.955 177.997 176.117 -0.126 0.000 1.136 75 I CA 0.946 62.123 61.300 -0.204 0.000 1.425 75 I CB -0.267 37.588 38.000 -0.243 0.000 1.079 75 I HN -0.064 nan 8.210 nan 0.000 0.425 76 S N -0.496 115.177 115.700 -0.045 0.000 2.507 76 S HA -0.115 4.356 4.470 0.001 0.000 0.235 76 S C 1.775 176.375 174.600 0.001 0.000 0.988 76 S CA 0.531 58.732 58.200 0.001 0.000 0.944 76 S CB -0.654 62.554 63.200 0.013 0.000 0.762 76 S HN 0.492 nan 8.310 nan 0.000 0.526 77 K N 0.555 120.945 120.400 -0.017 0.000 2.486 77 K HA 0.242 4.563 4.320 0.001 0.000 0.194 77 K C 0.153 176.755 176.600 0.004 0.000 1.033 77 K CA 0.124 56.408 56.287 -0.004 0.000 1.004 77 K CB -0.193 32.304 32.500 -0.006 0.000 0.798 77 K HN 0.435 nan 8.250 nan 0.000 0.495 78 L N 2.058 123.279 121.223 -0.004 0.000 2.375 78 L HA 0.224 4.564 4.340 0.001 0.000 0.271 78 L C -2.197 174.712 176.870 0.066 0.000 1.107 78 L CA -2.375 52.480 54.840 0.026 0.000 0.806 78 L CB 0.265 42.316 42.059 -0.012 0.000 1.146 78 L HN -0.225 nan 8.230 nan 0.000 0.447 79 P HA -0.014 nan 4.420 nan 0.000 0.267 79 P C -0.303 177.053 177.300 0.093 0.000 1.200 79 P CA -0.077 63.057 63.100 0.057 0.000 0.772 79 P CB 0.459 32.179 31.700 0.034 0.000 0.855 80 Q N 1.445 121.280 119.800 0.058 0.000 2.247 80 Q HA 0.015 4.355 4.340 0.001 0.000 0.211 80 Q C 0.311 176.310 176.000 -0.002 0.000 0.861 80 Q CA 0.527 56.366 55.803 0.061 0.000 0.949 80 Q CB 0.253 29.023 28.738 0.053 0.000 1.115 80 Q HN 0.584 nan 8.270 nan 0.000 0.507 81 D N -0.073 120.308 120.400 -0.032 0.000 2.395 81 D HA 0.050 4.691 4.640 0.001 0.000 0.213 81 D C 0.293 176.499 176.300 -0.156 0.000 1.110 81 D CA -0.161 53.785 54.000 -0.089 0.000 0.835 81 D CB 0.379 41.133 40.800 -0.075 0.000 0.965 81 D HN 0.152 nan 8.370 nan 0.000 0.505 82 R N -1.428 118.994 120.500 -0.130 0.000 2.712 82 R HA 0.456 4.797 4.340 0.001 0.000 0.272 82 R C -1.158 175.102 176.300 -0.067 0.000 1.032 82 R CA -0.927 55.058 56.100 -0.191 0.000 0.874 82 R CB 0.905 31.101 30.300 -0.173 0.000 1.256 82 R HN -0.216 nan 8.270 nan 0.000 0.468 83 E N 0.901 121.065 120.200 -0.060 0.000 2.366 83 E HA 0.293 4.644 4.350 0.001 0.000 0.266 83 E C -0.616 176.220 176.600 0.394 0.000 1.051 83 E CA -0.386 56.140 56.400 0.210 0.000 0.884 83 E CB 1.492 31.413 29.700 0.369 0.000 1.006 83 E HN 0.412 nan 8.360 nan 0.000 0.417 84 S N 1.504 117.482 115.700 0.462 0.000 2.503 84 S HA 0.390 4.861 4.470 0.001 0.000 0.301 84 S C -0.873 173.822 174.600 0.159 0.000 1.087 84 S CA -0.744 57.639 58.200 0.305 0.000 1.042 84 S CB 1.075 64.399 63.200 0.207 0.000 1.043 84 S HN 0.316 nan 8.310 nan 0.000 0.489 85 L N 3.231 124.329 121.223 -0.208 0.000 2.295 85 L HA 0.742 5.083 4.340 0.001 0.000 0.285 85 L C -1.573 174.875 176.870 -0.704 0.000 1.035 85 L CA 0.116 54.648 54.840 -0.512 0.000 0.806 85 L CB 0.127 41.755 42.059 -0.718 0.000 1.214 85 L HN 0.611 nan 8.230 nan 0.000 0.426 86 F N 3.126 122.873 119.950 -0.339 0.000 2.706 86 F HA 0.582 5.109 4.527 0.001 0.000 0.328 86 F C -1.137 174.392 175.800 -0.452 0.000 1.123 86 F CA -0.563 57.315 58.000 -0.204 0.000 0.978 86 F CB 1.546 40.502 39.000 -0.074 0.000 1.404 86 F HN 0.204 nan 8.300 nan 0.000 0.497 87 Y N 0.224 120.610 120.300 0.144 0.000 2.477 87 Y HA 0.489 5.039 4.550 0.001 0.000 0.347 87 Y C -1.165 174.757 175.900 0.037 0.000 0.981 87 Y CA -1.079 57.035 58.100 0.023 0.000 1.033 87 Y CB 2.070 40.514 38.460 -0.027 0.000 1.245 87 Y HN 0.398 nan 8.280 nan 0.000 0.455 88 F N 3.289 123.230 119.950 -0.015 0.000 2.444 88 F HA 0.583 5.110 4.527 0.001 0.000 0.342 88 F C -1.100 174.546 175.800 -0.257 0.000 1.121 88 F CA -0.799 57.123 58.000 -0.130 0.000 0.997 88 F CB 0.756 39.697 39.000 -0.098 0.000 1.130 88 F HN 0.501 nan 8.300 nan 0.000 0.454 89 N N 5.013 122.954 118.700 -1.264 0.000 2.314 89 N HA 0.619 5.359 4.740 0.001 0.000 0.304 89 N C -1.993 172.663 175.510 -1.424 0.000 1.073 89 N CA -0.637 51.623 53.050 -1.316 0.000 0.822 89 N CB 2.145 39.459 38.487 -1.955 0.000 1.280 89 N HN 0.579 nan 8.380 nan 0.000 0.489 90 L N 1.280 122.026 121.223 -0.796 0.000 2.415 90 L HA 0.478 4.818 4.340 0.001 0.000 0.268 90 L C -0.951 175.795 176.870 -0.207 0.000 0.984 90 L CA -0.419 54.166 54.840 -0.426 0.000 0.853 90 L CB 0.785 42.757 42.059 -0.145 0.000 1.215 90 L HN 0.513 nan 8.230 nan 0.000 0.419 91 R N 3.494 123.953 120.500 -0.068 0.000 2.445 91 R HA 0.505 4.846 4.340 0.001 0.000 0.308 91 R C -0.737 175.635 176.300 0.121 0.000 0.961 91 R CA -0.530 55.623 56.100 0.088 0.000 0.862 91 R CB 1.216 31.685 30.300 0.282 0.000 1.144 91 R HN 0.770 nan 8.270 nan 0.000 0.447 92 E N 4.890 125.166 120.200 0.126 0.000 2.249 92 E HA 0.259 4.609 4.350 0.001 0.000 0.280 92 E C -0.617 176.102 176.600 0.198 0.000 1.016 92 E CA -0.567 55.949 56.400 0.194 0.000 0.830 92 E CB 1.404 31.241 29.700 0.228 0.000 1.081 92 E HN 0.483 nan 8.360 nan 0.000 0.395 93 I N 4.165 124.848 120.570 0.188 0.000 2.502 93 I HA 0.231 4.401 4.170 0.001 0.000 0.276 93 I C -2.192 173.893 176.117 -0.052 0.000 1.057 93 I CA -2.510 58.834 61.300 0.072 0.000 1.163 93 I CB 1.297 39.327 38.000 0.049 0.000 1.288 93 I HN 0.397 nan 8.210 nan 0.000 0.479 94 P HA 0.215 nan 4.420 nan 0.000 0.272 94 P C -2.570 174.497 177.300 -0.389 0.000 1.223 94 P CA -1.205 61.436 63.100 -0.765 0.000 0.784 94 P CB -0.203 31.101 31.700 -0.660 0.000 0.923 95 P HA 0.113 nan 4.420 nan 0.000 0.269 95 P C 0.315 177.530 177.300 -0.140 0.000 1.215 95 P CA -0.109 62.877 63.100 -0.190 0.000 0.780 95 P CB 0.257 31.865 31.700 -0.154 0.000 0.898 96 R N 2.191 122.639 120.500 -0.087 0.000 2.488 96 R HA -0.001 4.340 4.340 0.001 0.000 0.317 96 R C 0.206 176.472 176.300 -0.057 0.000 0.941 96 R CA 0.648 56.711 56.100 -0.062 0.000 1.076 96 R CB -0.569 29.706 30.300 -0.042 0.000 0.917 96 R HN 0.489 nan 8.270 nan 0.000 0.407 97 S N 2.940 118.609 115.700 -0.051 0.000 2.549 97 S HA 0.016 4.486 4.470 0.001 0.000 0.283 97 S C 0.870 175.454 174.600 -0.026 0.000 1.320 97 S CA -0.153 58.024 58.200 -0.039 0.000 1.058 97 S CB 0.586 63.768 63.200 -0.030 0.000 0.882 97 S HN 0.623 nan 8.310 nan 0.000 0.498 98 E N 2.396 122.584 120.200 -0.021 0.000 2.511 98 E HA 0.024 4.374 4.350 0.001 0.000 0.196 98 E C 0.202 176.796 176.600 -0.011 0.000 1.066 98 E CA 0.321 56.712 56.400 -0.015 0.000 0.871 98 E CB 0.194 29.887 29.700 -0.012 0.000 0.863 98 E HN 0.551 nan 8.360 nan 0.000 0.520 99 K N -0.231 120.163 120.400 -0.010 0.000 2.138 99 K HA 0.286 4.607 4.320 0.001 0.000 0.251 99 K C 0.683 177.278 176.600 -0.007 0.000 1.015 99 K CA -0.095 56.188 56.287 -0.007 0.000 0.917 99 K CB 1.221 33.718 32.500 -0.005 0.000 1.021 99 K HN -0.085 nan 8.250 nan 0.000 0.485 100 A N 1.710 124.527 122.820 -0.005 0.000 1.938 100 A HA 0.031 4.351 4.320 0.001 0.000 0.207 100 A C 0.458 178.039 177.584 -0.005 0.000 1.292 100 A CA 0.320 52.354 52.037 -0.005 0.000 0.700 100 A CB 0.098 19.096 19.000 -0.004 0.000 0.947 100 A HN 0.680 nan 8.150 nan 0.000 0.476 101 N N 1.367 120.065 118.700 -0.003 0.000 3.322 101 N HA 0.341 5.082 4.740 0.001 0.000 0.290 101 N C -0.774 174.735 175.510 -0.001 0.000 1.297 101 N CA 0.354 53.403 53.050 -0.002 0.000 1.167 101 N CB 0.949 39.436 38.487 -0.001 0.000 1.434 101 N HN 0.375 nan 8.380 nan 0.000 0.526 102 V N -1.516 118.397 119.914 -0.002 0.000 2.925 102 V HA 0.587 4.708 4.120 0.001 0.000 0.311 102 V C -0.595 175.498 176.094 -0.001 0.000 1.104 102 V CA -1.272 61.028 62.300 -0.001 0.000 0.954 102 V CB 2.359 34.181 31.823 -0.002 0.000 1.022 102 V HN 0.089 nan 8.190 nan 0.000 0.427 103 L N 2.847 124.071 121.223 0.002 0.000 2.280 103 L HA 0.703 5.044 4.340 0.001 0.000 0.287 103 L C -0.170 176.704 176.870 0.007 0.000 1.023 103 L CA -0.249 54.593 54.840 0.004 0.000 0.819 103 L CB 1.302 43.365 42.059 0.006 0.000 1.212 103 L HN 0.970 nan 8.230 nan 0.000 0.420 104 Q N 4.515 124.318 119.800 0.005 0.000 2.279 104 Q HA 0.411 4.752 4.340 0.001 0.000 0.256 104 Q C -0.988 175.025 176.000 0.020 0.000 0.937 104 Q CA -0.110 55.699 55.803 0.009 0.000 0.933 104 Q CB 0.748 29.485 28.738 -0.002 0.000 1.189 104 Q HN 0.611 nan 8.270 nan 0.000 0.417 105 I N 3.392 123.981 120.570 0.031 0.000 2.325 105 I HA 0.517 4.688 4.170 0.001 0.000 0.291 105 I C -0.325 175.828 176.117 0.060 0.000 1.019 105 I CA -0.391 60.933 61.300 0.040 0.000 1.302 105 I CB 0.497 38.520 38.000 0.039 0.000 1.401 105 I HN 0.712 nan 8.210 nan 0.000 0.485 106 A N 7.102 129.959 122.820 0.062 0.000 2.355 106 A HA 0.683 5.003 4.320 0.001 0.000 0.317 106 A C -0.981 176.648 177.584 0.076 0.000 1.094 106 A CA -0.597 51.493 52.037 0.087 0.000 0.764 106 A CB 1.598 20.648 19.000 0.084 0.000 1.230 106 A HN 0.582 nan 8.150 nan 0.000 0.448 107 L N 1.418 122.690 121.223 0.081 0.000 2.292 107 L HA 0.518 4.858 4.340 0.001 0.000 0.284 107 L C 0.063 176.961 176.870 0.047 0.000 1.065 107 L CA 0.223 55.095 54.840 0.053 0.000 0.806 107 L CB 1.259 43.339 42.059 0.036 0.000 1.175 107 L HN 0.766 nan 8.230 nan 0.000 0.431 108 Q N 3.078 122.898 119.800 0.033 0.000 2.331 108 Q HA 0.430 4.770 4.340 0.001 0.000 0.267 108 Q C -1.284 174.698 176.000 -0.031 0.000 1.006 108 Q CA -0.533 55.275 55.803 0.008 0.000 0.818 108 Q CB 1.469 30.237 28.738 0.051 0.000 1.276 108 Q HN 0.749 nan 8.270 nan 0.000 0.450 109 T N 4.395 118.903 114.554 -0.076 0.000 2.758 109 T HA 0.301 4.652 4.350 0.001 0.000 0.285 109 T C -0.847 173.785 174.700 -0.114 0.000 0.981 109 T CA -0.388 61.676 62.100 -0.060 0.000 0.965 109 T CB 0.693 69.548 68.868 -0.023 0.000 0.927 109 T HN 0.399 nan 8.240 nan 0.000 0.448 110 K N 5.357 125.721 120.400 -0.061 0.000 2.425 110 K HA 0.576 4.896 4.320 0.001 0.000 0.259 110 K C -0.526 176.113 176.600 0.064 0.000 0.978 110 K CA -0.759 55.499 56.287 -0.048 0.000 0.883 110 K CB 0.461 32.924 32.500 -0.062 0.000 1.110 110 K HN 0.698 nan 8.250 nan 0.000 0.436 111 I N 0.211 120.843 120.570 0.103 0.000 2.693 111 I HA 0.474 4.644 4.170 0.001 0.000 0.303 111 I C -0.749 175.382 176.117 0.022 0.000 1.025 111 I CA -1.198 60.157 61.300 0.092 0.000 1.086 111 I CB 1.823 39.873 38.000 0.084 0.000 1.268 111 I HN 0.347 nan 8.210 nan 0.000 0.440 112 K N 3.845 124.144 120.400 -0.168 0.000 2.401 112 K HA 0.325 4.646 4.320 0.001 0.000 0.278 112 K C -0.884 175.298 176.600 -0.697 0.000 1.018 112 K CA -0.365 55.533 56.287 -0.649 0.000 0.981 112 K CB 0.940 32.935 32.500 -0.843 0.000 0.933 112 K HN 0.454 nan 8.250 nan 0.000 0.477 113 L N 5.282 126.093 121.223 -0.686 0.000 2.353 113 L HA 0.376 4.717 4.340 0.001 0.000 0.270 113 L C -1.524 175.169 176.870 -0.296 0.000 1.003 113 L CA -0.279 54.361 54.840 -0.333 0.000 0.862 113 L CB 0.160 42.199 42.059 -0.032 0.000 1.221 113 L HN 0.396 nan 8.230 nan 0.000 0.430 114 F N 4.454 124.447 119.950 0.071 0.000 2.420 114 F HA 0.277 4.805 4.527 0.001 0.000 0.352 114 F C -0.290 175.665 175.800 0.257 0.000 1.108 114 F CA -0.280 57.792 58.000 0.120 0.000 1.162 114 F CB 0.686 39.752 39.000 0.110 0.000 1.118 114 F HN 0.435 nan 8.300 nan 0.000 0.510 115 Y N 4.656 125.197 120.300 0.403 0.000 2.454 115 Y HA 0.363 4.914 4.550 0.001 0.000 0.345 115 Y C -0.030 176.050 175.900 0.301 0.000 0.970 115 Y CA -1.091 57.217 58.100 0.346 0.000 1.204 115 Y CB 0.350 39.016 38.460 0.342 0.000 1.122 115 Y HN 0.539 nan 8.280 nan 0.000 0.514 116 R N 9.107 129.454 120.500 -0.255 0.000 2.280 116 R HA 0.355 4.696 4.340 0.001 0.000 0.326 116 R C -2.619 173.431 176.300 -0.418 0.000 1.080 116 R CA -2.263 53.717 56.100 -0.201 0.000 1.002 116 R CB 0.402 30.685 30.300 -0.028 0.000 1.136 116 R HN 0.446 nan 8.270 nan 0.000 0.509 117 P HA -0.115 nan 4.420 nan 0.000 0.266 117 P C 0.231 177.471 177.300 -0.100 0.000 1.186 117 P CA 0.388 63.372 63.100 -0.194 0.000 0.767 117 P CB 0.895 32.609 31.700 0.024 0.000 0.820 118 A N 3.833 126.634 122.820 -0.032 0.000 1.948 118 A HA -0.223 4.098 4.320 0.001 0.000 0.220 118 A C 2.306 179.881 177.584 -0.015 0.000 1.177 118 A CA 2.409 54.440 52.037 -0.011 0.000 0.636 118 A CB -1.579 17.436 19.000 0.025 0.000 0.815 118 A HN 0.605 nan 8.150 nan 0.000 0.449 119 A N 0.194 123.006 122.820 -0.014 0.000 1.978 119 A HA -0.047 4.274 4.320 0.001 0.000 0.220 119 A C 1.753 179.310 177.584 -0.045 0.000 1.170 119 A CA 1.488 53.510 52.037 -0.023 0.000 0.636 119 A CB -0.692 18.295 19.000 -0.023 0.000 0.810 119 A HN 1.132 nan 8.150 nan 0.000 0.448 120 I N -3.548 116.982 120.570 -0.065 0.000 3.762 120 I HA 0.322 4.492 4.170 0.001 0.000 0.333 120 I C 0.252 176.375 176.117 0.010 0.000 1.566 120 I CA -0.651 60.607 61.300 -0.071 0.000 1.129 120 I CB -0.134 37.718 38.000 -0.245 0.000 1.218 120 I HN 0.045 nan 8.210 nan 0.000 0.456 121 K N 2.916 123.309 120.400 -0.011 0.000 2.524 121 K HA 0.068 4.389 4.320 0.001 0.000 0.279 121 K C 0.295 176.890 176.600 -0.008 0.000 0.993 121 K CA 0.689 56.968 56.287 -0.013 0.000 1.030 121 K CB 0.573 33.065 32.500 -0.014 0.000 0.891 121 K HN 0.528 nan 8.250 nan 0.000 0.488 122 T N 0.194 114.727 114.554 -0.036 0.000 2.948 122 T HA 0.647 4.998 4.350 0.001 0.000 0.285 122 T C 0.049 174.769 174.700 0.033 0.000 1.019 122 T CA -1.064 61.017 62.100 -0.032 0.000 1.013 122 T CB 1.430 70.224 68.868 -0.124 0.000 1.117 122 T HN 0.708 nan 8.240 nan 0.000 0.533 123 R N 0.276 120.818 120.500 0.070 0.000 2.598 123 R HA 0.768 5.109 4.340 0.001 0.000 0.279 123 R C -3.006 173.362 176.300 0.115 0.000 0.984 123 R CA -2.234 53.910 56.100 0.074 0.000 0.999 123 R CB -1.135 29.201 30.300 0.060 0.000 1.114 123 R HN 0.711 nan 8.270 nan 0.000 0.493 124 P HA 0.067 nan 4.420 nan 0.000 0.265 124 P C -0.416 176.955 177.300 0.118 0.000 1.187 124 P CA 0.680 63.856 63.100 0.127 0.000 0.766 124 P CB 0.307 32.035 31.700 0.048 0.000 0.820 125 N N -1.535 117.274 118.700 0.181 0.000 2.857 125 N HA -0.256 4.484 4.740 0.001 0.000 0.242 125 N C 0.148 175.711 175.510 0.089 0.000 0.983 125 N CA 0.519 53.643 53.050 0.123 0.000 0.934 125 N CB -0.869 37.633 38.487 0.026 0.000 1.115 125 N HN 0.610 nan 8.380 nan 0.000 0.593 126 E N 1.288 121.561 120.200 0.122 0.000 2.360 126 E HA 0.294 4.645 4.350 0.001 0.000 0.269 126 E C -0.700 175.908 176.600 0.013 0.000 1.022 126 E CA -0.162 56.306 56.400 0.115 0.000 0.887 126 E CB 0.798 30.617 29.700 0.198 0.000 0.990 126 E HN 0.025 nan 8.360 nan 0.000 0.426 127 V N 5.785 125.669 119.914 -0.050 0.000 2.628 127 V HA 0.275 4.396 4.120 0.001 0.000 0.306 127 V C -0.307 175.717 176.094 -0.117 0.000 1.045 127 V CA -0.428 61.692 62.300 -0.301 0.000 0.905 127 V CB 1.237 32.940 31.823 -0.200 0.000 0.997 127 V HN 0.978 nan 8.190 nan 0.000 0.436 128 W N 1.624 122.817 121.300 -0.178 0.000 2.413 128 W HA 0.333 4.993 4.660 0.001 0.000 0.288 128 W C 1.054 177.466 176.519 -0.178 0.000 0.958 128 W CA -0.319 56.940 57.345 -0.145 0.000 1.333 128 W CB -0.097 29.281 29.460 -0.137 0.000 1.002 128 W HN 0.437 nan 8.180 nan 0.000 0.562 129 Q N 1.986 121.399 119.800 -0.646 0.000 2.364 129 Q HA -0.125 4.215 4.340 0.001 0.000 0.207 129 Q C 1.460 177.256 176.000 -0.340 0.000 0.970 129 Q CA 1.891 57.321 55.803 -0.623 0.000 0.888 129 Q CB -0.477 27.338 28.738 -1.538 0.000 0.951 129 Q HN 0.447 nan 8.270 nan 0.000 0.469 130 D N -0.317 119.931 120.400 -0.253 0.000 2.371 130 D HA -0.160 4.481 4.640 0.001 0.000 0.221 130 D C 0.866 177.107 176.300 -0.098 0.000 0.986 130 D CA 0.530 54.423 54.000 -0.178 0.000 0.899 130 D CB -0.164 40.539 40.800 -0.162 0.000 0.902 130 D HN 0.323 nan 8.370 nan 0.000 0.530 131 Q N -0.032 119.754 119.800 -0.024 0.000 2.403 131 Q HA 0.196 4.536 4.340 0.001 0.000 0.203 131 Q C 0.601 176.645 176.000 0.073 0.000 0.932 131 Q CA -0.164 55.659 55.803 0.032 0.000 0.945 131 Q CB 0.482 29.262 28.738 0.071 0.000 1.045 131 Q HN 0.355 nan 8.270 nan 0.000 0.511 132 L N 1.029 122.314 121.223 0.103 0.000 2.482 132 L HA 0.156 4.497 4.340 0.001 0.000 0.273 132 L C 0.034 177.058 176.870 0.255 0.000 1.228 132 L CA 0.335 55.274 54.840 0.164 0.000 0.827 132 L CB 0.398 42.576 42.059 0.199 0.000 1.099 132 L HN 0.126 nan 8.230 nan 0.000 0.494 133 I N 2.640 123.302 120.570 0.154 0.000 2.534 133 I HA 0.278 4.449 4.170 0.001 0.000 0.288 133 I C -0.741 175.384 176.117 0.014 0.000 1.077 133 I CA -0.314 61.067 61.300 0.136 0.000 1.051 133 I CB 2.060 40.118 38.000 0.097 0.000 1.234 133 I HN 0.338 nan 8.210 nan 0.000 0.425 134 L N 5.978 127.157 121.223 -0.075 0.000 2.264 134 L HA 0.416 4.757 4.340 0.001 0.000 0.287 134 L C -0.680 176.258 176.870 0.113 0.000 1.039 134 L CA -0.516 54.260 54.840 -0.106 0.000 0.829 134 L CB 0.426 42.184 42.059 -0.502 0.000 1.211 134 L HN 0.563 nan 8.230 nan 0.000 0.427 135 N N 3.416 122.204 118.700 0.147 0.000 2.462 135 N HA 0.147 4.887 4.740 0.001 0.000 0.242 135 N C -0.204 175.391 175.510 0.141 0.000 1.010 135 N CA -0.620 52.508 53.050 0.129 0.000 0.939 135 N CB 0.927 39.456 38.487 0.072 0.000 1.127 135 N HN 0.287 nan 8.380 nan 0.000 0.509 136 K N 2.236 122.709 120.400 0.121 0.000 2.484 136 K HA 0.120 4.440 4.320 0.001 0.000 0.280 136 K C -0.279 176.235 176.600 -0.142 0.000 1.013 136 K CA 0.185 56.394 56.287 -0.131 0.000 1.029 136 K CB 0.130 32.566 32.500 -0.107 0.000 0.902 136 K HN 0.479 nan 8.250 nan 0.000 0.481 137 V N -0.615 119.160 119.914 -0.233 0.000 3.202 137 V HA 0.443 4.563 4.120 0.001 0.000 0.306 137 V C -0.254 175.738 176.094 -0.171 0.000 1.283 137 V CA -1.146 61.069 62.300 -0.141 0.000 1.065 137 V CB 1.674 33.450 31.823 -0.078 0.000 1.079 137 V HN 0.591 nan 8.190 nan 0.000 0.448 138 S N 0.878 116.512 115.700 -0.110 0.000 2.533 138 S HA 0.511 4.981 4.470 0.001 0.000 0.282 138 S C 1.255 175.795 174.600 -0.099 0.000 1.304 138 S CA 0.895 59.034 58.200 -0.101 0.000 1.063 138 S CB 0.295 63.456 63.200 -0.065 0.000 0.881 138 S HN 2.454 nan 8.310 nan 0.000 0.493 139 G N 1.928 110.662 108.800 -0.109 0.000 2.225 139 G HA2 -0.049 3.911 3.960 0.001 0.000 0.254 139 G HA3 -0.049 3.911 3.960 0.001 0.000 0.254 139 G C 0.544 175.385 174.900 -0.097 0.000 0.988 139 G CA 0.107 45.157 45.100 -0.084 0.000 0.625 139 G HN 1.495 nan 8.290 nan 0.000 0.527 140 G N -1.503 107.188 108.800 -0.182 0.000 2.553 140 G HA2 0.521 4.482 3.960 0.001 0.000 0.106 140 G HA3 0.521 4.482 3.960 0.001 0.000 0.106 140 G C -1.244 173.392 174.900 -0.440 0.000 1.126 140 G CA 0.093 45.064 45.100 -0.215 0.000 1.075 140 G HN 0.929 nan 8.290 nan 0.000 0.472 141 Y N 0.031 120.333 120.300 0.003 0.000 2.512 141 Y HA 0.763 5.313 4.550 0.001 0.000 0.348 141 Y C 0.376 176.278 175.900 0.003 0.000 0.990 141 Y CA -0.788 57.307 58.100 -0.008 0.000 1.033 141 Y CB 2.201 40.644 38.460 -0.029 0.000 1.259 141 Y HN 0.537 nan 8.280 nan 0.000 0.461 142 R N 3.551 124.139 120.500 0.148 0.000 2.233 142 R HA 0.511 4.851 4.340 0.001 0.000 0.334 142 R C -1.368 174.988 176.300 0.093 0.000 1.037 142 R CA -0.200 55.955 56.100 0.091 0.000 0.920 142 R CB -0.071 30.261 30.300 0.053 0.000 1.137 142 R HN 0.736 nan 8.270 nan 0.000 0.492 143 I N 3.536 124.156 120.570 0.083 0.000 2.416 143 I HA 0.116 4.287 4.170 0.001 0.000 0.288 143 I C 0.414 176.557 176.117 0.044 0.000 1.051 143 I CA -0.008 61.320 61.300 0.046 0.000 1.375 143 I CB 1.278 39.302 38.000 0.041 0.000 1.407 143 I HN 0.578 nan 8.210 nan 0.000 0.516 144 E N 6.058 126.280 120.200 0.037 0.000 2.179 144 E HA 0.247 4.597 4.350 0.001 0.000 0.275 144 E C -0.854 175.771 176.600 0.041 0.000 0.945 144 E CA -0.735 55.688 56.400 0.037 0.000 0.792 144 E CB 1.333 31.055 29.700 0.037 0.000 1.125 144 E HN 0.536 nan 8.360 nan 0.000 0.397 145 N N 5.503 124.222 118.700 0.032 0.000 2.682 145 N HA 0.245 4.986 4.740 0.001 0.000 0.252 145 N C -2.194 173.325 175.510 0.014 0.000 1.081 145 N CA -2.122 50.949 53.050 0.036 0.000 0.844 145 N CB 1.524 40.032 38.487 0.035 0.000 1.167 145 N HN 0.284 nan 8.380 nan 0.000 0.523 146 P HA -0.014 nan 4.420 nan 0.000 0.237 146 P C 0.271 177.560 177.300 -0.017 0.000 1.178 146 P CA 0.443 63.544 63.100 0.001 0.000 0.766 146 P CB -0.080 31.629 31.700 0.015 0.000 0.876 147 T N -2.260 112.300 114.554 0.010 0.000 2.828 147 T HA 0.292 4.642 4.350 0.001 0.000 0.290 147 T C -2.152 172.434 174.700 -0.190 0.000 1.019 147 T CA -1.691 60.399 62.100 -0.017 0.000 1.031 147 T CB 0.895 69.873 68.868 0.183 0.000 1.001 147 T HN -0.188 nan 8.240 nan 0.000 0.531 148 P HA 0.246 nan 4.420 nan 0.000 0.257 148 P C -1.036 175.795 177.300 -0.781 0.000 1.325 148 P CA -0.004 62.718 63.100 -0.629 0.000 0.850 148 P CB -0.368 30.881 31.700 -0.752 0.000 1.324 149 Y N -1.914 118.207 120.300 -0.298 0.000 2.509 149 Y HA 0.424 4.975 4.550 0.001 0.000 0.341 149 Y C 0.502 176.304 175.900 -0.163 0.000 1.038 149 Y CA -1.495 56.436 58.100 -0.282 0.000 1.089 149 Y CB 0.670 38.823 38.460 -0.512 0.000 1.241 149 Y HN -0.196 nan 8.280 nan 0.000 0.468 150 Y N 1.015 121.335 120.300 0.034 0.000 2.526 150 Y HA 0.344 4.895 4.550 0.001 0.000 0.330 150 Y C -0.074 175.852 175.900 0.044 0.000 1.156 150 Y CA -0.096 58.029 58.100 0.040 0.000 1.419 150 Y CB 0.491 39.003 38.460 0.087 0.000 1.250 150 Y HN 0.219 nan 8.280 nan 0.000 0.540 151 V N 3.704 123.748 119.914 0.218 0.000 2.444 151 V HA 0.270 4.391 4.120 0.001 0.000 0.294 151 V C -0.338 175.873 176.094 0.196 0.000 1.022 151 V CA -0.899 61.501 62.300 0.165 0.000 0.850 151 V CB 1.805 33.690 31.823 0.103 0.000 0.992 151 V HN 0.760 nan 8.190 nan 0.000 0.426 152 T N 4.770 119.451 114.554 0.212 0.000 2.753 152 T HA 0.420 4.771 4.350 0.001 0.000 0.297 152 T C -0.122 174.728 174.700 0.250 0.000 0.981 152 T CA -0.253 61.992 62.100 0.242 0.000 0.956 152 T CB 1.129 70.151 68.868 0.256 0.000 0.936 152 T HN 0.328 nan 8.240 nan 0.000 0.463 153 V N 6.101 126.168 119.914 0.256 0.000 2.364 153 V HA 0.298 4.418 4.120 0.001 0.000 0.272 153 V C 1.211 177.522 176.094 0.362 0.000 1.036 153 V CA -0.361 62.106 62.300 0.279 0.000 0.880 153 V CB 0.605 32.600 31.823 0.287 0.000 0.991 153 V HN 0.916 nan 8.190 nan 0.000 0.460 154 I N 1.697 122.418 120.570 0.252 0.000 4.139 154 I HA 0.665 4.836 4.170 0.001 0.000 0.335 154 I C 0.759 176.993 176.117 0.196 0.000 1.327 154 I CA 0.075 61.547 61.300 0.288 0.000 1.112 154 I CB 0.755 38.853 38.000 0.164 0.000 1.058 154 I HN 0.591 nan 8.210 nan 0.000 0.396 155 G N 1.959 110.650 108.800 -0.180 0.000 2.746 155 G HA2 0.627 4.588 3.960 0.001 0.000 0.297 155 G HA3 0.627 4.588 3.960 0.001 0.000 0.297 155 G C -2.200 172.275 174.900 -0.709 0.000 1.426 155 G CA -0.467 44.355 45.100 -0.464 0.000 0.989 155 G HN 0.052 nan 8.290 nan 0.000 0.520 156 L N 1.513 122.248 121.223 -0.812 0.000 2.580 156 L HA 0.852 5.193 4.340 0.001 0.000 0.266 156 L C 0.020 176.740 176.870 -0.251 0.000 0.955 156 L CA 0.208 54.740 54.840 -0.514 0.000 0.886 156 L CB 1.651 43.348 42.059 -0.602 0.000 1.263 156 L HN 1.159 nan 8.230 nan 0.000 0.406 157 G N 1.633 110.237 108.800 -0.327 0.000 2.721 157 G HA2 0.485 4.446 3.960 0.001 0.000 0.296 157 G HA3 0.485 4.446 3.960 0.001 0.000 0.296 157 G C 0.022 174.286 174.900 -1.059 0.000 1.383 157 G CA -0.154 44.481 45.100 -0.775 0.000 0.788 157 G HN 0.745 nan 8.290 nan 0.000 0.500 158 G N -0.855 107.115 108.800 -1.383 0.000 3.042 158 G HA2 0.411 4.372 3.960 0.001 0.000 0.212 158 G HA3 0.411 4.372 3.960 0.001 0.000 0.212 158 G C 0.635 175.466 174.900 -0.116 0.000 1.166 158 G CA 1.234 46.009 45.100 -0.543 0.000 0.767 158 G HN 1.489 nan 8.290 nan 0.000 0.546 159 S N -1.574 113.943 115.700 -0.305 0.000 2.556 159 S HA 0.377 4.847 4.470 0.001 0.000 0.271 159 S C 0.534 174.626 174.600 -0.848 0.000 1.135 159 S CA -0.118 57.719 58.200 -0.605 0.000 0.858 159 S CB 2.148 65.134 63.200 -0.355 0.000 1.114 159 S HN 0.093 nan 8.310 nan 0.000 0.468 160 E N 1.676 121.085 120.200 -1.318 0.000 2.070 160 E HA -0.244 4.107 4.350 0.001 0.000 0.197 160 E C 1.747 178.143 176.600 -0.340 0.000 1.004 160 E CA 1.714 57.687 56.400 -0.713 0.000 0.805 160 E CB -0.188 29.211 29.700 -0.502 0.000 0.744 160 E HN 0.708 nan 8.360 nan 0.000 0.451 161 K N 0.244 120.464 120.400 -0.300 0.000 2.057 161 K HA -0.239 4.082 4.320 0.001 0.000 0.207 161 K C 2.367 178.873 176.600 -0.155 0.000 1.049 161 K CA 1.714 57.893 56.287 -0.181 0.000 0.931 161 K CB -0.088 32.324 32.500 -0.147 0.000 0.714 161 K HN 0.171 nan 8.250 nan 0.000 0.440 162 Q N -0.324 119.361 119.800 -0.192 0.000 2.124 162 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 162 Q C 1.799 177.711 176.000 -0.146 0.000 0.977 162 Q CA 1.398 57.108 55.803 -0.155 0.000 0.850 162 Q CB -0.102 28.514 28.738 -0.205 0.000 0.901 162 Q HN 0.435 nan 8.270 nan 0.000 0.429 163 A N 0.721 123.434 122.820 -0.179 0.000 1.969 163 A HA -0.171 4.150 4.320 0.001 0.000 0.218 163 A C 1.632 179.151 177.584 -0.108 0.000 1.169 163 A CA 1.417 53.362 52.037 -0.152 0.000 0.635 163 A CB -0.302 18.637 19.000 -0.102 0.000 0.810 163 A HN 0.489 nan 8.150 nan 0.000 0.445 164 E N -0.457 119.687 120.200 -0.094 0.000 2.371 164 E HA -0.105 4.245 4.350 0.001 0.000 0.194 164 E C 1.338 177.917 176.600 -0.035 0.000 1.012 164 E CA 1.123 57.485 56.400 -0.063 0.000 0.860 164 E CB 0.016 29.674 29.700 -0.070 0.000 0.811 164 E HN 0.976 nan 8.360 nan 0.000 0.502 165 E N -0.156 120.024 120.200 -0.033 0.000 2.603 165 E HA 0.115 4.466 4.350 0.001 0.000 0.224 165 E C 0.809 177.421 176.600 0.019 0.000 0.896 165 E CA -0.164 56.233 56.400 -0.005 0.000 1.224 165 E CB 0.348 30.039 29.700 -0.016 0.000 1.206 165 E HN -0.004 nan 8.360 nan 0.000 0.576 166 G N 2.244 111.054 108.800 0.017 0.000 2.356 166 G HA2 0.030 3.990 3.960 0.001 0.000 0.273 166 G HA3 0.030 3.990 3.960 0.001 0.000 0.273 166 G C 0.074 175.048 174.900 0.123 0.000 1.213 166 G CA -0.334 44.801 45.100 0.059 0.000 0.955 166 G HN 0.008 nan 8.290 nan 0.000 0.454 167 E N 0.778 121.051 120.200 0.121 0.000 2.765 167 E HA -0.053 4.298 4.350 0.001 0.000 0.256 167 E C -0.820 175.930 176.600 0.249 0.000 0.935 167 E CA 0.908 57.395 56.400 0.145 0.000 0.954 167 E CB 0.597 30.355 29.700 0.097 0.000 0.908 167 E HN 0.363 nan 8.360 nan 0.000 0.500 168 F N 1.516 121.496 119.950 0.051 0.000 2.605 168 F HA 0.155 4.683 4.527 0.001 0.000 0.320 168 F C -0.266 175.569 175.800 0.058 0.000 1.159 168 F CA -0.734 57.303 58.000 0.062 0.000 0.999 168 F CB 1.383 40.423 39.000 0.066 0.000 1.258 168 F HN 0.216 nan 8.300 nan 0.000 0.464 169 E N 4.448 124.254 120.200 -0.656 0.000 1.985 169 E HA 0.093 4.443 4.350 0.001 0.000 0.268 169 E C -0.075 176.167 176.600 -0.598 0.000 1.219 169 E CA 0.032 56.144 56.400 -0.480 0.000 0.942 169 E CB 0.418 29.910 29.700 -0.346 0.000 1.045 169 E HN 0.569 nan 8.360 nan 0.000 0.413 170 T N 1.728 116.174 114.554 -0.181 0.000 2.923 170 T HA 0.005 4.356 4.350 0.001 0.000 0.309 170 T C 0.072 174.777 174.700 0.009 0.000 1.059 170 T CA 0.198 62.327 62.100 0.048 0.000 1.133 170 T CB 0.668 69.610 68.868 0.124 0.000 1.053 170 T HN 0.177 nan 8.240 nan 0.000 0.530 174 S N 1.874 117.586 115.700 0.019 0.000 2.600 174 S HA 0.364 4.835 4.470 0.001 0.000 0.265 174 S C -2.408 172.000 174.600 -0.320 0.000 1.325 174 S CA -0.936 57.107 58.200 -0.262 0.000 1.002 174 S CB 0.321 63.431 63.200 -0.150 0.000 0.921 174 S HN 0.341 nan 8.310 nan 0.000 0.554 175 P HA 0.025 nan 4.420 nan 0.000 0.265 175 P C -0.400 176.778 177.300 -0.203 0.000 1.187 175 P CA 0.267 63.158 63.100 -0.347 0.000 0.766 175 P CB 0.111 31.561 31.700 -0.418 0.000 0.820 176 R N -0.262 120.154 120.500 -0.140 0.000 3.022 176 R HA -0.123 4.217 4.340 0.001 0.000 0.248 176 R C 0.166 176.426 176.300 -0.065 0.000 0.874 176 R CA 0.883 56.929 56.100 -0.090 0.000 0.626 176 R CB -2.379 27.863 30.300 -0.096 0.000 1.255 176 R HN 0.761 nan 8.270 nan 0.000 0.496 177 S N -0.873 114.801 115.700 -0.044 0.000 2.757 177 S HA 0.704 5.174 4.470 0.001 0.000 0.285 177 S C -1.147 173.454 174.600 0.001 0.000 1.196 177 S CA -0.833 57.353 58.200 -0.023 0.000 0.856 177 S CB 2.838 66.021 63.200 -0.027 0.000 1.212 177 S HN 0.423 nan 8.310 nan 0.000 0.516 178 E N -0.343 119.865 120.200 0.013 0.000 2.390 178 E HA 0.630 4.981 4.350 0.001 0.000 0.280 178 E C -1.840 174.782 176.600 0.035 0.000 0.992 178 E CA -1.064 55.353 56.400 0.028 0.000 0.790 178 E CB 1.537 31.253 29.700 0.026 0.000 1.248 178 E HN 0.736 nan 8.360 nan 0.000 0.447 179 Q N 0.382 120.211 119.800 0.048 0.000 2.462 179 Q HA 0.450 4.791 4.340 0.001 0.000 0.285 179 Q C -1.266 174.771 176.000 0.062 0.000 1.035 179 Q CA -1.040 54.794 55.803 0.051 0.000 0.799 179 Q CB 2.637 31.411 28.738 0.060 0.000 1.452 179 Q HN 0.545 nan 8.270 nan 0.000 0.404 180 T N 1.041 115.627 114.554 0.054 0.000 2.875 180 T HA 0.552 4.902 4.350 0.001 0.000 0.284 180 T C -0.618 174.126 174.700 0.073 0.000 0.995 180 T CA -0.413 61.723 62.100 0.061 0.000 1.060 180 T CB 0.981 69.870 68.868 0.034 0.000 0.967 180 T HN 0.261 nan 8.240 nan 0.000 0.476 181 V N 3.457 123.437 119.914 0.110 0.000 2.735 181 V HA 0.394 4.514 4.120 0.001 0.000 0.310 181 V C 0.031 176.203 176.094 0.130 0.000 1.061 181 V CA -1.188 61.188 62.300 0.126 0.000 0.913 181 V CB 2.169 34.121 31.823 0.216 0.000 1.005 181 V HN 0.755 nan 8.190 nan 0.000 0.428 182 K N 2.012 122.464 120.400 0.086 0.000 2.382 182 K HA 0.579 4.899 4.320 0.001 0.000 0.275 182 K C -0.088 176.600 176.600 0.147 0.000 1.009 182 K CA 0.241 56.571 56.287 0.071 0.000 0.970 182 K CB 1.005 33.524 32.500 0.032 0.000 0.934 182 K HN 0.725 nan 8.250 nan 0.000 0.479 183 S N 0.530 116.287 115.700 0.095 0.000 2.678 183 S HA 0.395 4.866 4.470 0.001 0.000 0.290 183 S C -1.672 172.882 174.600 -0.077 0.000 1.047 183 S CA -0.694 57.576 58.200 0.118 0.000 0.851 183 S CB 0.789 64.178 63.200 0.315 0.000 1.058 183 S HN 0.680 nan 8.310 nan 0.000 0.451 184 A N 3.304 126.001 122.820 -0.205 0.000 2.386 184 A HA 0.502 4.823 4.320 0.001 0.000 0.248 184 A C 0.492 177.695 177.584 -0.634 0.000 1.082 184 A CA -0.382 51.441 52.037 -0.358 0.000 0.789 184 A CB 0.076 18.890 19.000 -0.310 0.000 1.025 184 A HN 0.835 nan 8.150 nan 0.000 0.490 185 N N 0.469 118.916 118.700 -0.422 0.000 2.513 185 N HA 0.147 4.887 4.740 0.001 0.000 0.268 185 N C -1.590 173.753 175.510 -0.279 0.000 1.180 185 N CA 0.678 53.543 53.050 -0.308 0.000 0.948 185 N CB 0.162 38.548 38.487 -0.170 0.000 1.083 185 N HN 0.512 nan 8.380 nan 0.000 0.455 186 Y N 2.284 122.726 120.300 0.237 0.000 2.338 186 Y HA 0.271 4.822 4.550 0.001 0.000 0.333 186 Y C 1.147 177.145 175.900 0.163 0.000 0.968 186 Y CA -1.142 57.067 58.100 0.181 0.000 1.123 186 Y CB 1.537 40.099 38.460 0.170 0.000 1.165 186 Y HN 0.505 nan 8.280 nan 0.000 0.452 187 N N 0.908 119.772 118.700 0.272 0.000 2.120 187 N HA -0.101 4.640 4.740 0.001 0.000 0.188 187 N C 0.798 176.408 175.510 0.167 0.000 1.024 187 N CA 1.569 54.728 53.050 0.181 0.000 0.852 187 N CB -0.010 38.557 38.487 0.133 0.000 1.003 187 N HN 0.624 nan 8.380 nan 0.000 0.424 188 T N -0.058 114.607 114.554 0.185 0.000 3.331 188 T HA 0.305 4.656 4.350 0.001 0.000 0.381 188 T C -2.965 171.809 174.700 0.122 0.000 1.656 188 T CA -2.006 60.169 62.100 0.125 0.000 1.453 188 T CB 1.655 70.621 68.868 0.163 0.000 1.066 188 T HN -0.070 nan 8.240 nan 0.000 0.655 189 P HA 0.212 nan 4.420 nan 0.000 0.271 189 P C -1.246 176.014 177.300 -0.066 0.000 1.216 189 P CA -0.240 62.869 63.100 0.015 0.000 0.771 189 P CB 0.482 32.098 31.700 -0.139 0.000 0.864 190 Y N 2.007 122.254 120.300 -0.088 0.000 2.393 190 Y HA 0.552 5.103 4.550 0.001 0.000 0.341 190 Y C 0.430 176.284 175.900 -0.076 0.000 0.988 190 Y CA -0.792 57.301 58.100 -0.012 0.000 1.078 190 Y CB 2.159 40.570 38.460 -0.082 0.000 1.203 190 Y HN 0.251 nan 8.280 nan 0.000 0.453 191 L N 2.099 123.426 121.223 0.173 0.000 2.386 191 L HA 0.761 5.101 4.340 0.001 0.000 0.271 191 L C -0.788 176.149 176.870 0.111 0.000 0.993 191 L CA -0.361 54.506 54.840 0.045 0.000 0.819 191 L CB 1.931 44.002 42.059 0.020 0.000 1.294 191 L HN 0.610 nan 8.230 nan 0.000 0.414 192 S N 2.281 117.988 115.700 0.011 0.000 2.532 192 S HA 0.780 5.251 4.470 0.001 0.000 0.301 192 S C -1.341 173.306 174.600 0.078 0.000 1.083 192 S CA -0.359 57.842 58.200 0.002 0.000 1.025 192 S CB 1.193 64.351 63.200 -0.070 0.000 1.056 192 S HN 0.575 nan 8.310 nan 0.000 0.494 193 Y N 0.925 121.217 120.300 -0.013 0.000 2.655 193 Y HA 0.737 5.288 4.550 0.001 0.000 0.336 193 Y C -1.364 174.527 175.900 -0.016 0.000 1.154 193 Y CA -1.404 56.696 58.100 -0.002 0.000 1.055 193 Y CB 0.620 39.068 38.460 -0.020 0.000 1.295 193 Y HN 0.453 nan 8.280 nan 0.000 0.465 194 I N 3.547 124.199 120.570 0.135 0.000 2.336 194 I HA 0.292 4.462 4.170 0.001 0.000 0.292 194 I C -0.635 175.555 176.117 0.122 0.000 0.991 194 I CA -0.809 60.515 61.300 0.039 0.000 1.227 194 I CB 1.302 39.361 38.000 0.099 0.000 1.366 194 I HN 0.767 nan 8.210 nan 0.000 0.466 195 N N 3.774 122.462 118.700 -0.020 0.000 2.448 195 N HA 0.134 4.874 4.740 0.001 0.000 0.274 195 N C 0.327 175.740 175.510 -0.162 0.000 1.239 195 N CA -0.526 52.487 53.050 -0.062 0.000 0.982 195 N CB 0.435 38.863 38.487 -0.098 0.000 1.199 195 N HN 0.370 nan 8.380 nan 0.000 0.576 196 D N -0.979 119.191 120.400 -0.383 0.000 2.158 196 D HA -0.197 4.443 4.640 0.001 0.000 0.197 196 D C 0.569 176.603 176.300 -0.443 0.000 0.995 196 D CA 1.723 55.453 54.000 -0.448 0.000 0.846 196 D CB -0.389 39.993 40.800 -0.697 0.000 0.941 196 D HN 0.661 nan 8.370 nan 0.000 0.456 197 Y N -1.020 119.304 120.300 0.040 0.000 2.495 197 Y HA 0.393 4.943 4.550 0.001 0.000 0.293 197 Y C 1.866 177.776 175.900 0.017 0.000 1.186 197 Y CA -0.043 58.071 58.100 0.024 0.000 1.266 197 Y CB 0.152 38.612 38.460 -0.000 0.000 1.101 197 Y HN -0.017 nan 8.280 nan 0.000 0.517 198 G N -0.084 108.756 108.800 0.067 0.000 2.184 198 G HA2 -0.272 3.688 3.960 0.001 0.000 0.264 198 G HA3 -0.272 3.688 3.960 0.001 0.000 0.264 198 G C 0.770 175.690 174.900 0.033 0.000 0.975 198 G CA -0.096 45.040 45.100 0.059 0.000 0.642 198 G HN 0.792 nan 8.290 nan 0.000 0.536 199 G N -0.547 108.275 108.800 0.036 0.000 2.544 199 G HA2 0.496 4.457 3.960 0.001 0.000 0.242 199 G HA3 0.496 4.457 3.960 0.001 0.000 0.242 199 G C 0.231 175.062 174.900 -0.115 0.000 1.247 199 G CA -0.499 44.590 45.100 -0.019 0.000 0.840 199 G HN 0.485 nan 8.290 nan 0.000 0.578 200 R N 2.104 122.515 120.500 -0.148 0.000 2.587 200 R HA 0.221 4.561 4.340 0.001 0.000 0.283 200 R C -2.534 173.591 176.300 -0.292 0.000 1.472 200 R CA -1.203 54.762 56.100 -0.225 0.000 1.578 200 R CB 1.370 31.597 30.300 -0.121 0.000 1.130 200 R HN 0.365 nan 8.270 nan 0.000 0.602 201 P HA 0.104 nan 4.420 nan 0.000 0.274 201 P C -0.446 176.659 177.300 -0.325 0.000 1.237 201 P CA -0.394 62.470 63.100 -0.393 0.000 0.793 201 P CB 0.929 32.353 31.700 -0.459 0.000 0.977 202 V N 2.528 122.368 119.914 -0.124 0.000 2.513 202 V HA 0.369 4.490 4.120 0.001 0.000 0.299 202 V C 0.057 176.192 176.094 0.067 0.000 1.035 202 V CA -0.594 61.706 62.300 -0.001 0.000 0.889 202 V CB 1.361 33.206 31.823 0.038 0.000 0.988 202 V HN 0.348 nan 8.190 nan 0.000 0.440 203 L N 3.070 124.371 121.223 0.129 0.000 2.307 203 L HA 0.544 4.885 4.340 0.001 0.000 0.284 203 L C 0.284 177.116 176.870 -0.064 0.000 1.023 203 L CA -0.168 54.684 54.840 0.020 0.000 0.810 203 L CB 2.009 44.087 42.059 0.031 0.000 1.231 203 L HN 0.673 nan 8.230 nan 0.000 0.423 204 S N 2.612 118.140 115.700 -0.287 0.000 2.438 204 S HA 0.587 5.057 4.470 0.001 0.000 0.293 204 S C -0.742 173.542 174.600 -0.526 0.000 1.141 204 S CA -0.436 57.436 58.200 -0.548 0.000 1.080 204 S CB 0.138 63.068 63.200 -0.450 0.000 0.978 204 S HN 0.275 nan 8.310 nan 0.000 0.479 205 F N 4.445 124.140 119.950 -0.425 0.000 2.422 205 F HA 0.553 5.081 4.527 0.001 0.000 0.333 205 F C 0.280 175.964 175.800 -0.194 0.000 1.095 205 F CA -1.029 56.824 58.000 -0.245 0.000 1.038 205 F CB 1.208 40.084 39.000 -0.206 0.000 1.156 205 F HN 0.340 nan 8.300 nan 0.000 0.483 206 I N 3.008 123.590 120.570 0.020 0.000 2.339 206 I HA 0.193 4.363 4.170 0.001 0.000 0.290 206 I C -0.673 175.486 176.117 0.071 0.000 0.994 206 I CA -0.721 60.589 61.300 0.016 0.000 1.191 206 I CB 1.024 39.010 38.000 -0.024 0.000 1.343 206 I HN 0.506 nan 8.210 nan 0.000 0.458 207 c N 5.469 124.115 118.600 0.076 0.000 2.225 207 c HA 0.218 4.789 4.570 0.001 0.000 0.328 207 c C 1.202 175.331 174.090 0.064 0.000 1.187 207 c CA -0.837 55.545 56.329 0.089 0.000 1.665 207 c CB -0.975 41.602 42.510 0.112 0.000 2.253 207 c HN 0.726 nan 8.230 nan 0.000 0.497 208 N N 2.397 121.131 118.700 0.057 0.000 2.868 208 N HA 0.393 5.134 4.740 0.001 0.000 0.252 208 N C 1.159 176.695 175.510 0.043 0.000 1.130 208 N CA 0.692 53.767 53.050 0.042 0.000 1.026 208 N CB -0.004 38.503 38.487 0.034 0.000 1.335 208 N HN 0.978 nan 8.380 nan 0.000 0.516 209 G N 1.640 110.466 108.800 0.043 0.000 4.163 209 G HA2 -0.375 3.586 3.960 0.001 0.000 0.300 209 G HA3 -0.375 3.586 3.960 0.001 0.000 0.300 209 G C 0.683 175.611 174.900 0.047 0.000 1.488 209 G CA 0.517 45.640 45.100 0.038 0.000 1.052 209 G HN 0.535 nan 8.290 nan 0.000 0.687 210 S N 0.074 115.802 115.700 0.046 0.000 2.524 210 S HA 0.318 4.788 4.470 0.001 0.000 0.222 210 S C 1.022 175.669 174.600 0.079 0.000 1.040 210 S CA 0.940 59.171 58.200 0.052 0.000 0.915 210 S CB 0.091 63.308 63.200 0.028 0.000 0.831 210 S HN 0.682 nan 8.310 nan 0.000 0.492 211 R N 1.227 121.771 120.500 0.073 0.000 2.229 211 R HA 0.493 4.833 4.340 0.001 0.000 0.328 211 R C -1.491 174.869 176.300 0.100 0.000 1.009 211 R CA -0.315 55.835 56.100 0.083 0.000 0.864 211 R CB 0.452 30.790 30.300 0.063 0.000 1.085 211 R HN 0.343 nan 8.270 nan 0.000 0.453 212 c N 3.502 122.177 118.600 0.126 0.000 2.322 212 c HA 0.625 5.196 4.570 0.001 0.000 0.324 212 c C 0.129 174.393 174.090 0.290 0.000 1.284 212 c CA -0.742 55.691 56.329 0.174 0.000 1.606 212 c CB 0.570 43.171 42.510 0.151 0.000 2.251 212 c HN 0.921 nan 8.230 nan 0.000 0.502 213 S N 1.570 117.404 115.700 0.224 0.000 2.709 213 S HA 0.831 5.302 4.470 0.001 0.000 0.302 213 S C -1.036 173.495 174.600 -0.114 0.000 1.127 213 S CA -0.648 57.638 58.200 0.143 0.000 0.905 213 S CB 1.038 64.271 63.200 0.054 0.000 1.151 213 S HN 0.498 nan 8.310 nan 0.000 0.510 214 V N 3.003 122.719 119.914 -0.330 0.000 2.394 214 V HA 0.475 4.596 4.120 0.001 0.000 0.282 214 V C -0.119 175.834 176.094 -0.235 0.000 1.031 214 V CA -0.647 61.375 62.300 -0.464 0.000 0.881 214 V CB 0.384 31.827 31.823 -0.633 0.000 0.982 214 V HN 1.215 nan 8.190 nan 0.000 0.451 215 K N 0.000 120.285 120.400 -0.192 0.000 2.780 215 K HA 0.000 4.321 4.320 0.001 0.000 0.191 215 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 215 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543