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 2xrx_1_J DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.800 175.800 0.000 0.000 0.967 8 F CA 0.000 58.239 58.000 0.399 0.000 1.383 8 F CB 0.000 39.172 39.000 0.286 0.000 1.145 9 F N 1.212 120.919 119.950 -0.404 0.000 2.658 9 F HA 0.330 4.857 4.527 -0.000 0.000 0.293 9 F C 0.557 176.024 175.800 -0.555 0.000 0.986 9 F CA 1.026 58.762 58.000 -0.440 0.000 1.182 9 F CB 0.257 39.069 39.000 -0.313 0.000 0.965 9 F HN 0.777 nan 8.300 nan 0.000 0.659 10 K N 0.451 120.572 120.400 -0.465 0.000 1.399 10 K HA -0.173 4.146 4.320 -0.000 0.000 0.763 10 K C -0.655 175.919 176.600 -0.044 0.000 2.532 10 K CA 0.521 56.640 56.287 -0.278 0.000 1.659 10 K CB -1.705 30.590 32.500 -0.341 0.000 2.789 10 K HN 0.034 nan 8.250 nan 0.000 0.162 11 T N 1.578 116.127 114.554 -0.008 0.000 2.933 11 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 11 T C 0.227 174.963 174.700 0.061 0.000 1.045 11 T CA 0.270 62.408 62.100 0.064 0.000 1.143 11 T CB -0.107 68.776 68.868 0.026 0.000 1.003 11 T HN 0.358 nan 8.240 nan 0.000 0.540 12 F N 3.028 123.004 119.950 0.044 0.000 2.602 12 F HA 0.051 4.578 4.527 -0.000 0.000 0.385 12 F C 0.919 176.698 175.800 -0.035 0.000 1.063 12 F CA -0.461 57.573 58.000 0.057 0.000 1.233 12 F CB 0.086 39.174 39.000 0.148 0.000 1.067 12 F HN 0.553 nan 8.300 nan 0.000 0.564 13 E N 7.682 127.468 120.200 -0.689 0.000 1.858 13 E HA -0.003 4.347 4.350 -0.000 0.000 0.267 13 E C -0.962 175.249 176.600 -0.648 0.000 1.215 13 E CA -0.290 55.710 56.400 -0.667 0.000 0.952 13 E CB 0.026 29.436 29.700 -0.483 0.000 1.058 13 E HN 0.559 nan 8.360 nan 0.000 0.407 14 W N 4.172 125.353 121.300 -0.197 0.000 2.184 14 W HA 0.410 5.069 4.660 -0.000 0.000 0.338 14 W C -2.249 174.255 176.519 -0.024 0.000 1.257 14 W CA -2.773 54.562 57.345 -0.015 0.000 1.243 14 W CB -0.475 29.074 29.460 0.149 0.000 1.122 14 W HN 0.199 nan 8.180 nan 0.000 0.585 15 P HA 0.071 nan 4.420 nan 0.000 0.275 15 P C 0.675 178.136 177.300 0.269 0.000 1.228 15 P CA -0.038 63.173 63.100 0.184 0.000 0.786 15 P CB 1.576 33.365 31.700 0.149 0.000 0.927 16 S N 1.626 117.433 115.700 0.179 0.000 2.383 16 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 16 S C 0.947 175.624 174.600 0.128 0.000 1.026 16 S CA 0.715 59.020 58.200 0.174 0.000 0.981 16 S CB -0.462 62.804 63.200 0.110 0.000 0.818 16 S HN 0.416 nan 8.310 nan 0.000 0.472 17 K N 2.636 123.097 120.400 0.102 0.000 2.250 17 K HA 0.573 4.893 4.320 -0.000 0.000 0.285 17 K C -0.073 176.582 176.600 0.091 0.000 1.097 17 K CA -0.074 56.261 56.287 0.081 0.000 0.913 17 K CB 0.308 32.847 32.500 0.065 0.000 1.179 17 K HN 0.406 nan 8.250 nan 0.000 0.462 18 A N 3.188 126.055 122.820 0.078 0.000 2.466 18 A HA 0.454 4.774 4.320 -0.000 0.000 0.238 18 A C 0.085 177.703 177.584 0.056 0.000 1.074 18 A CA -0.022 52.057 52.037 0.069 0.000 0.774 18 A CB 0.160 19.182 19.000 0.036 0.000 1.015 18 A HN 0.860 nan 8.150 nan 0.000 0.498 19 A N 1.234 124.086 122.820 0.052 0.000 2.483 19 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 19 A C 1.032 178.620 177.584 0.007 0.000 1.070 19 A CA 0.256 52.309 52.037 0.027 0.000 0.770 19 A CB -0.414 18.587 19.000 0.001 0.000 1.008 19 A HN 1.842 nan 8.150 nan 0.000 0.497 20 G N -0.120 108.680 108.800 0.000 0.000 2.594 20 G HA2 0.353 4.313 3.960 -0.000 0.000 0.243 20 G HA3 0.353 4.313 3.960 -0.000 0.000 0.243 20 G C 0.862 175.754 174.900 -0.014 0.000 1.229 20 G CA -0.404 44.695 45.100 -0.001 0.000 0.843 20 G HN 0.730 nan 8.290 nan 0.000 0.578 21 L N 0.205 121.424 121.223 -0.006 0.000 2.042 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 21 L C 2.846 179.709 176.870 -0.011 0.000 1.076 21 L CA 1.193 56.029 54.840 -0.006 0.000 0.749 21 L CB -0.264 41.796 42.059 0.002 0.000 0.893 21 L HN 0.500 nan 8.230 nan 0.000 0.432 22 E N -0.026 120.168 120.200 -0.009 0.000 2.047 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 22 E C 2.164 178.750 176.600 -0.023 0.000 0.987 22 E CA 1.134 57.530 56.400 -0.007 0.000 0.799 22 E CB -0.353 29.348 29.700 0.001 0.000 0.752 22 E HN 0.292 nan 8.360 nan 0.000 0.449 23 L N 1.479 122.669 121.223 -0.054 0.000 2.056 23 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 23 L C 2.493 179.274 176.870 -0.149 0.000 1.078 23 L CA 1.771 56.535 54.840 -0.127 0.000 0.749 23 L CB -0.613 41.316 42.059 -0.217 0.000 0.901 23 L HN 0.005 nan 8.230 nan 0.000 0.433 24 Q N 0.127 119.865 119.800 -0.103 0.000 2.030 24 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 24 Q C 2.212 178.166 176.000 -0.077 0.000 0.986 24 Q CA 2.430 58.181 55.803 -0.086 0.000 0.843 24 Q CB -0.690 28.021 28.738 -0.045 0.000 0.904 24 Q HN 0.675 nan 8.270 nan 0.000 0.420 25 N N -0.416 118.257 118.700 -0.044 0.000 2.244 25 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 25 N C 1.641 177.130 175.510 -0.035 0.000 1.016 25 N CA 1.270 54.304 53.050 -0.027 0.000 0.866 25 N CB -0.028 38.463 38.487 0.007 0.000 0.980 25 N HN 0.430 nan 8.380 nan 0.000 0.430 26 E N 0.337 120.527 120.200 -0.016 0.000 2.047 26 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 26 E C 2.103 178.701 176.600 -0.003 0.000 0.987 26 E CA 0.804 57.244 56.400 0.066 0.000 0.799 26 E CB 0.097 29.896 29.700 0.166 0.000 0.752 26 E HN 0.386 nan 8.360 nan 0.000 0.449 27 I N 0.685 121.119 120.570 -0.227 0.000 2.353 27 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 27 I C 2.184 178.169 176.117 -0.221 0.000 1.119 27 I CA 0.872 61.907 61.300 -0.443 0.000 1.417 27 I CB -0.168 37.519 38.000 -0.522 0.000 1.078 27 I HN 0.133 nan 8.210 nan 0.000 0.421 28 E N 0.487 120.565 120.200 -0.204 0.000 2.051 28 E HA -0.249 4.100 4.350 -0.000 0.000 0.192 28 E C 2.217 178.324 176.600 -0.821 0.000 0.991 28 E CA 1.049 57.203 56.400 -0.409 0.000 0.799 28 E CB -0.039 29.457 29.700 -0.340 0.000 0.748 28 E HN 0.422 nan 8.360 nan 0.000 0.449 29 Q N -0.126 119.416 119.800 -0.430 0.000 2.170 29 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 29 Q C 2.025 177.986 176.000 -0.064 0.000 0.976 29 Q CA 0.917 56.600 55.803 -0.199 0.000 0.858 29 Q CB -0.349 28.402 28.738 0.022 0.000 0.907 29 Q HN 0.306 nan 8.270 nan 0.000 0.433 30 F N 0.354 120.183 119.950 -0.201 0.000 2.102 30 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 30 F C 1.754 177.452 175.800 -0.170 0.000 1.105 30 F CA 1.280 59.174 58.000 -0.177 0.000 1.239 30 F CB -0.396 38.417 39.000 -0.310 0.000 0.991 30 F HN -0.024 nan 8.300 nan 0.000 0.474 31 Y N -0.803 119.324 120.300 -0.288 0.000 2.293 31 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 31 Y C 2.298 178.156 175.900 -0.069 0.000 1.137 31 Y CA 1.412 59.349 58.100 -0.271 0.000 1.202 31 Y CB -1.163 37.224 38.460 -0.123 0.000 0.990 31 Y HN 0.107 nan 8.280 nan 0.000 0.537 32 Y N -0.356 119.984 120.300 0.068 0.000 2.200 32 Y HA -0.153 4.396 4.550 -0.000 0.000 0.290 32 Y C 2.405 178.296 175.900 -0.014 0.000 1.137 32 Y CA 0.659 58.781 58.100 0.036 0.000 1.163 32 Y CB -1.055 37.434 38.460 0.048 0.000 0.988 32 Y HN 0.026 nan 8.280 nan 0.000 0.518 33 R N 0.109 120.668 120.500 0.099 0.000 2.081 33 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 33 R C 2.266 178.536 176.300 -0.050 0.000 1.131 33 R CA 1.481 57.592 56.100 0.018 0.000 0.960 33 R CB -0.326 29.977 30.300 0.004 0.000 0.856 33 R HN 0.403 nan 8.270 nan 0.000 0.436 34 E N 0.598 120.692 120.200 -0.176 0.000 2.077 34 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 34 E C 1.911 178.444 176.600 -0.112 0.000 0.989 34 E CA 1.150 57.464 56.400 -0.142 0.000 0.800 34 E CB -0.011 29.516 29.700 -0.289 0.000 0.746 34 E HN 0.364 nan 8.360 nan 0.000 0.452 35 A N 0.985 123.754 122.820 -0.085 0.000 1.933 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 35 A C 2.131 179.664 177.584 -0.086 0.000 1.175 35 A CA 1.231 53.191 52.037 -0.129 0.000 0.628 35 A CB -0.398 18.634 19.000 0.054 0.000 0.814 35 A HN 0.241 nan 8.150 nan 0.000 0.444 36 Q N -0.448 119.356 119.800 0.007 0.000 2.167 36 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 36 Q C 2.139 178.181 176.000 0.069 0.000 0.970 36 Q CA 1.009 56.867 55.803 0.092 0.000 0.855 36 Q CB -0.340 28.450 28.738 0.087 0.000 0.911 36 Q HN 0.741 nan 8.270 nan 0.000 0.438 37 L N -0.108 121.101 121.223 -0.022 0.000 2.056 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 37 L C 2.336 179.086 176.870 -0.200 0.000 1.078 37 L CA 0.850 55.660 54.840 -0.050 0.000 0.749 37 L CB -0.372 41.712 42.059 0.043 0.000 0.901 37 L HN 0.184 nan 8.230 nan 0.000 0.433 38 L N -0.775 120.249 121.223 -0.332 0.000 2.044 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 38 L C 2.007 178.693 176.870 -0.306 0.000 1.075 38 L CA 0.929 55.481 54.840 -0.480 0.000 0.747 38 L CB -0.545 41.067 42.059 -0.744 0.000 0.903 38 L HN 0.216 nan 8.230 nan 0.000 0.435 39 D N -1.257 119.019 120.400 -0.206 0.000 2.310 39 D HA -0.120 4.519 4.640 -0.000 0.000 0.212 39 D C 1.636 177.719 176.300 -0.362 0.000 0.965 39 D CA 1.065 54.947 54.000 -0.195 0.000 0.879 39 D CB -0.027 40.681 40.800 -0.153 0.000 0.921 39 D HN 0.419 nan 8.370 nan 0.000 0.510 40 H N -0.205 118.776 119.070 -0.148 0.000 2.755 40 H HA 0.284 4.840 4.556 -0.000 0.000 0.273 40 H C 0.244 175.444 175.328 -0.215 0.000 1.055 40 H CA -0.003 55.964 56.048 -0.135 0.000 1.191 40 H CB 0.782 30.486 29.762 -0.098 0.000 1.536 40 H HN 0.042 nan 8.280 nan 0.000 0.529 41 R N -0.269 120.041 120.500 -0.317 0.000 3.774 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.320 41 R C 0.180 176.070 176.300 -0.684 0.000 1.175 41 R CA 0.513 56.184 56.100 -0.715 0.000 0.849 41 R CB -2.082 28.020 30.300 -0.331 0.000 1.365 41 R HN 0.225 nan 8.270 nan 0.000 0.502 42 A N 0.589 123.166 122.820 -0.406 0.000 2.990 42 A HA 0.324 4.644 4.320 -0.000 0.000 0.282 42 A C 0.763 178.278 177.584 -0.115 0.000 1.688 42 A CA -0.328 51.601 52.037 -0.180 0.000 1.391 42 A CB -0.460 18.505 19.000 -0.059 0.000 1.112 42 A HN 0.423 nan 8.150 nan 0.000 0.588 43 Y N 0.159 120.501 120.300 0.071 0.000 2.263 43 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 43 Y C 2.378 178.390 175.900 0.186 0.000 1.130 43 Y CA 1.520 59.682 58.100 0.103 0.000 1.179 43 Y CB 0.076 38.553 38.460 0.029 0.000 0.998 43 Y HN 0.636 nan 8.280 nan 0.000 0.532 44 E N 0.575 120.936 120.200 0.268 0.000 2.072 44 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 44 E C 2.292 179.031 176.600 0.232 0.000 0.985 44 E CA 1.245 57.785 56.400 0.233 0.000 0.801 44 E CB -0.320 29.473 29.700 0.156 0.000 0.750 44 E HN 0.343 nan 8.360 nan 0.000 0.452 45 A N -0.317 122.606 122.820 0.171 0.000 1.933 45 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 45 A C 2.072 179.747 177.584 0.151 0.000 1.175 45 A CA 1.460 53.575 52.037 0.130 0.000 0.628 45 A CB -1.136 17.918 19.000 0.089 0.000 0.814 45 A HN 0.599 nan 8.150 nan 0.000 0.444 46 W N -0.448 120.860 121.300 0.013 0.000 2.379 46 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 46 W C 1.784 178.304 176.519 0.002 0.000 1.200 46 W CA 1.631 58.961 57.345 -0.024 0.000 1.297 46 W CB -0.529 28.884 29.460 -0.079 0.000 1.140 46 W HN 0.343 nan 8.180 nan 0.000 0.507 47 F N 1.545 121.444 119.950 -0.085 0.000 2.202 47 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 47 F C 2.193 177.857 175.800 -0.226 0.000 1.082 47 F CA 2.316 60.149 58.000 -0.277 0.000 1.313 47 F CB -0.845 38.121 39.000 -0.056 0.000 1.024 47 F HN -0.073 nan 8.300 nan 0.000 0.495 48 A N 0.255 123.011 122.820 -0.106 0.000 2.070 48 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 48 A C 2.152 179.607 177.584 -0.216 0.000 1.159 48 A CA 1.585 53.543 52.037 -0.132 0.000 0.656 48 A CB -1.099 17.905 19.000 0.007 0.000 0.800 48 A HN 0.520 nan 8.150 nan 0.000 0.453 49 L N -0.549 120.505 121.223 -0.282 0.000 2.313 49 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 49 L C 0.194 176.897 176.870 -0.279 0.000 1.119 49 L CA -0.045 54.664 54.840 -0.219 0.000 0.809 49 L CB -0.368 41.579 42.059 -0.188 0.000 0.933 49 L HN 0.274 nan 8.230 nan 0.000 0.449 50 L N 0.561 121.501 121.223 -0.471 0.000 2.313 50 L HA 0.155 4.495 4.340 -0.000 0.000 0.282 50 L C -0.179 176.557 176.870 -0.224 0.000 1.092 50 L CA -0.525 54.081 54.840 -0.389 0.000 0.831 50 L CB 0.154 41.859 42.059 -0.590 0.000 1.159 50 L HN -0.023 nan 8.230 nan 0.000 0.442 51 D N 2.828 123.154 120.400 -0.123 0.000 2.368 51 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 51 D C 1.062 177.281 176.300 -0.135 0.000 1.169 51 D CA -0.239 53.689 54.000 -0.121 0.000 0.906 51 D CB 1.026 41.777 40.800 -0.081 0.000 1.187 51 D HN 0.347 nan 8.370 nan 0.000 0.435 52 K N 0.894 121.099 120.400 -0.326 0.000 2.152 52 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 52 K C 0.846 177.352 176.600 -0.156 0.000 1.048 52 K CA 0.997 56.972 56.287 -0.519 0.000 0.933 52 K CB -0.085 32.152 32.500 -0.438 0.000 0.721 52 K HN 0.535 nan 8.250 nan 0.000 0.447 53 D N 0.396 120.753 120.400 -0.072 0.000 2.358 53 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 53 D C 0.594 176.934 176.300 0.067 0.000 1.123 53 D CA -0.362 53.638 54.000 0.001 0.000 0.833 53 D CB -0.579 40.210 40.800 -0.017 0.000 0.946 53 D HN 0.104 nan 8.370 nan 0.000 0.505 54 I N 1.047 121.676 120.570 0.099 0.000 2.710 54 I HA -0.036 4.134 4.170 -0.000 0.000 0.286 54 I C -0.188 176.082 176.117 0.256 0.000 1.181 54 I CA 0.026 61.418 61.300 0.154 0.000 1.430 54 I CB 0.501 38.577 38.000 0.127 0.000 1.367 54 I HN 0.082 nan 8.210 nan 0.000 0.577 55 H N 7.504 126.665 119.070 0.151 0.000 2.551 55 H HA 0.187 4.743 4.556 -0.000 0.000 0.321 55 H C -1.760 173.734 175.328 0.276 0.000 1.028 55 H CA -0.763 55.397 56.048 0.186 0.000 1.215 55 H CB 0.990 30.818 29.762 0.110 0.000 1.414 55 H HN 0.631 nan 8.280 nan 0.000 0.480 56 Y N 7.086 127.367 120.300 -0.032 0.000 2.595 56 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 56 Y C -1.677 174.222 175.900 -0.002 0.000 0.996 56 Y CA -0.777 57.330 58.100 0.012 0.000 1.260 56 Y CB 0.037 38.557 38.460 0.099 0.000 1.108 56 Y HN 0.476 nan 8.280 nan 0.000 0.509 57 F N 7.138 126.824 119.950 -0.441 0.000 2.508 57 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 57 F C -1.041 174.649 175.800 -0.183 0.000 1.090 57 F CA -1.662 56.158 58.000 -0.300 0.000 0.945 57 F CB 1.659 40.462 39.000 -0.328 0.000 1.156 57 F HN 0.425 nan 8.300 nan 0.000 0.463 58 M N 9.492 128.731 119.600 -0.601 0.000 2.106 58 M HA 0.336 4.816 4.480 -0.000 0.000 0.241 58 M C -2.959 173.018 176.300 -0.538 0.000 0.946 58 M CA -1.737 53.272 55.300 -0.485 0.000 1.024 58 M CB 1.377 33.920 32.600 -0.094 0.000 2.191 58 M HN 0.243 nan 8.290 nan 0.000 0.429 59 P HA 0.161 nan 4.420 nan 0.000 0.272 59 P C -0.715 176.614 177.300 0.049 0.000 1.240 59 P CA -0.177 62.706 63.100 -0.362 0.000 0.791 59 P CB 0.767 32.430 31.700 -0.061 0.000 0.978 60 L N 0.987 122.212 121.223 0.003 0.000 2.453 60 L HA 0.390 4.730 4.340 -0.000 0.000 0.261 60 L C 1.256 178.214 176.870 0.146 0.000 1.179 60 L CA -0.113 54.739 54.840 0.020 0.000 0.813 60 L CB -0.012 41.978 42.059 -0.114 0.000 1.110 60 L HN 0.399 nan 8.230 nan 0.000 0.466 61 R N 0.113 120.674 120.500 0.100 0.000 2.574 61 R HA 0.503 4.843 4.340 -0.000 0.000 0.288 61 R C -1.017 175.253 176.300 -0.050 0.000 1.004 61 R CA -0.386 55.673 56.100 -0.067 0.000 0.895 61 R CB 2.008 32.233 30.300 -0.124 0.000 1.191 61 R HN 0.846 nan 8.270 nan 0.000 0.444 62 T N -0.243 114.259 114.554 -0.087 0.000 2.940 62 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 62 T C -0.392 174.276 174.700 -0.053 0.000 1.045 62 T CA -1.081 60.992 62.100 -0.045 0.000 1.018 62 T CB 1.321 70.175 68.868 -0.024 0.000 1.151 62 T HN 0.421 nan 8.240 nan 0.000 0.529 63 N N 2.200 120.881 118.700 -0.031 0.000 2.414 63 N HA 0.330 5.070 4.740 -0.000 0.000 0.256 63 N C -0.506 174.991 175.510 -0.022 0.000 1.029 63 N CA -0.512 52.523 53.050 -0.025 0.000 0.948 63 N CB 0.787 39.264 38.487 -0.017 0.000 1.102 63 N HN 0.391 nan 8.380 nan 0.000 0.496 64 R N 1.540 122.026 120.500 -0.023 0.000 2.740 64 R HA 0.445 4.784 4.340 -0.000 0.000 0.282 64 R C 0.296 176.585 176.300 -0.018 0.000 0.969 64 R CA -0.869 55.217 56.100 -0.023 0.000 0.918 64 R CB 1.370 31.652 30.300 -0.030 0.000 1.175 64 R HN 0.381 nan 8.270 nan 0.000 0.464 65 M N 2.647 122.235 119.600 -0.019 0.000 2.249 65 M HA 0.039 4.519 4.480 -0.000 0.000 0.340 65 M C 1.977 178.264 176.300 -0.022 0.000 1.166 65 M CA 0.116 55.406 55.300 -0.016 0.000 1.115 65 M CB -0.074 32.516 32.600 -0.017 0.000 1.606 65 M HN 0.738 nan 8.290 nan 0.000 0.448 66 I N 3.374 123.937 120.570 -0.012 0.000 2.181 66 I HA -0.408 3.762 4.170 -0.000 0.000 0.247 66 I C 2.270 178.365 176.117 -0.035 0.000 1.081 66 I CA 2.026 63.319 61.300 -0.012 0.000 1.340 66 I CB -0.075 37.927 38.000 0.004 0.000 1.036 66 I HN 0.796 nan 8.210 nan 0.000 0.417 67 R N 0.773 121.252 120.500 -0.035 0.000 2.193 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 67 R C 1.250 177.508 176.300 -0.071 0.000 1.110 67 R CA 1.615 57.687 56.100 -0.047 0.000 0.988 67 R CB -0.651 29.630 30.300 -0.033 0.000 0.871 67 R HN 0.472 nan 8.270 nan 0.000 0.458 68 E N 0.424 120.582 120.200 -0.069 0.000 2.496 68 E HA 0.139 4.489 4.350 -0.000 0.000 0.202 68 E C 0.878 177.412 176.600 -0.111 0.000 1.021 68 E CA -0.004 56.346 56.400 -0.083 0.000 1.015 68 E CB 1.068 30.736 29.700 -0.053 0.000 1.102 68 E HN 0.592 nan 8.360 nan 0.000 0.452 69 G N 1.884 110.595 108.800 -0.148 0.000 2.509 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 69 G C 1.444 176.125 174.900 -0.365 0.000 1.124 69 G CA 0.353 45.352 45.100 -0.168 0.000 0.776 69 G HN 0.288 nan 8.290 nan 0.000 0.547 70 E N 0.786 120.664 120.200 -0.537 0.000 2.338 70 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 70 E C 1.678 178.174 176.600 -0.173 0.000 1.007 70 E CA 0.421 56.418 56.400 -0.673 0.000 0.849 70 E CB -0.379 29.021 29.700 -0.499 0.000 0.774 70 E HN 0.473 nan 8.360 nan 0.000 0.506 71 L N 1.111 122.277 121.223 -0.095 0.000 2.791 71 L HA 0.223 4.563 4.340 -0.000 0.000 0.239 71 L C 2.164 179.056 176.870 0.037 0.000 1.203 71 L CA -0.110 54.729 54.840 -0.000 0.000 1.002 71 L CB -0.032 42.016 42.059 -0.019 0.000 1.295 71 L HN 0.068 nan 8.230 nan 0.000 0.504 72 E N 0.687 120.925 120.200 0.063 0.000 2.051 72 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 72 E C -0.072 176.491 176.600 -0.061 0.000 0.991 72 E CA 1.167 57.557 56.400 -0.017 0.000 0.799 72 E CB 0.191 29.878 29.700 -0.022 0.000 0.748 72 E HN 0.339 nan 8.360 nan 0.000 0.449 73 Y N 0.652 121.078 120.300 0.211 0.000 2.376 73 Y HA 0.181 4.731 4.550 -0.000 0.000 0.325 73 Y C 0.440 176.450 175.900 0.183 0.000 1.199 73 Y CA -0.802 57.436 58.100 0.231 0.000 1.206 73 Y CB 1.571 40.267 38.460 0.394 0.000 1.229 73 Y HN -0.037 nan 8.280 nan 0.000 0.480 74 S N 0.580 116.491 115.700 0.351 0.000 2.580 74 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 74 S C 0.332 175.145 174.600 0.355 0.000 1.329 74 S CA -0.365 57.996 58.200 0.269 0.000 1.036 74 S CB 1.048 64.366 63.200 0.197 0.000 0.919 74 S HN 0.904 nan 8.310 nan 0.000 0.515 75 G N 0.582 109.537 108.800 0.257 0.000 2.671 75 G HA2 0.331 4.291 3.960 -0.000 0.000 0.275 75 G HA3 0.331 4.291 3.960 -0.000 0.000 0.275 75 G C 0.175 175.187 174.900 0.187 0.000 1.368 75 G CA -0.589 44.643 45.100 0.219 0.000 1.044 75 G HN 0.659 nan 8.290 nan 0.000 0.543 76 D N -0.421 120.017 120.400 0.063 0.000 2.133 76 D HA -0.110 4.530 4.640 -0.000 0.000 0.192 76 D C 2.253 178.565 176.300 0.020 0.000 1.001 76 D CA 1.331 55.315 54.000 -0.026 0.000 0.844 76 D CB 0.164 40.933 40.800 -0.051 0.000 0.944 76 D HN 0.465 nan 8.370 nan 0.000 0.447 77 Q N 0.078 119.905 119.800 0.045 0.000 2.319 77 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 77 Q C -0.247 175.795 176.000 0.069 0.000 0.896 77 Q CA -0.037 55.794 55.803 0.046 0.000 0.942 77 Q CB 0.793 29.549 28.738 0.030 0.000 1.083 77 Q HN 0.277 nan 8.270 nan 0.000 0.510 78 D N 0.269 120.730 120.400 0.102 0.000 2.432 78 D HA 0.241 4.881 4.640 -0.000 0.000 0.258 78 D C 0.301 176.671 176.300 0.117 0.000 1.146 78 D CA -0.388 53.673 54.000 0.102 0.000 1.015 78 D CB 1.119 41.989 40.800 0.116 0.000 1.107 78 D HN -0.004 nan 8.370 nan 0.000 0.529 79 L N 0.149 121.417 121.223 0.076 0.000 2.464 79 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 79 L C 0.537 177.435 176.870 0.046 0.000 1.199 79 L CA 0.009 54.880 54.840 0.052 0.000 0.818 79 L CB 0.521 42.578 42.059 -0.003 0.000 1.102 79 L HN 0.442 nan 8.230 nan 0.000 0.473 80 A N -0.242 122.584 122.820 0.011 0.000 2.552 80 A HA 0.445 4.765 4.320 -0.000 0.000 0.288 80 A C 0.256 177.702 177.584 -0.230 0.000 1.193 80 A CA -0.592 51.395 52.037 -0.083 0.000 0.713 80 A CB 0.896 19.985 19.000 0.148 0.000 1.305 80 A HN 0.799 nan 8.150 nan 0.000 0.424 81 H N -0.830 118.177 119.070 -0.106 0.000 2.372 81 H HA 0.183 4.739 4.556 -0.000 0.000 0.301 81 H C -0.535 174.518 175.328 -0.459 0.000 1.065 81 H CA 1.413 57.301 56.048 -0.267 0.000 1.364 81 H CB 0.107 29.712 29.762 -0.261 0.000 1.406 81 H HN 0.462 nan 8.280 nan 0.000 0.521 82 F N 0.549 120.566 119.950 0.112 0.000 2.556 82 F HA 0.288 4.815 4.527 -0.000 0.000 0.314 82 F C -0.361 175.575 175.800 0.227 0.000 1.106 82 F CA -0.902 57.199 58.000 0.169 0.000 0.911 82 F CB 2.564 41.691 39.000 0.211 0.000 1.190 82 F HN -0.155 nan 8.300 nan 0.000 0.448 83 D N 2.970 123.661 120.400 0.485 0.000 2.411 83 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 83 D C -1.181 175.365 176.300 0.409 0.000 1.307 83 D CA -0.195 54.089 54.000 0.473 0.000 0.930 83 D CB 0.771 41.852 40.800 0.468 0.000 1.395 83 D HN 0.391 nan 8.370 nan 0.000 0.536 84 E N 0.872 121.315 120.200 0.405 0.000 2.227 84 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 84 E C 0.320 177.144 176.600 0.374 0.000 0.907 84 E CA -0.626 56.006 56.400 0.388 0.000 0.786 84 E CB 1.924 31.871 29.700 0.412 0.000 1.191 84 E HN 0.434 nan 8.360 nan 0.000 0.411 85 T N -2.450 112.287 114.554 0.306 0.000 2.937 85 T HA 0.203 4.553 4.350 -0.000 0.000 0.283 85 T C 1.131 175.989 174.700 0.263 0.000 1.012 85 T CA -0.572 61.694 62.100 0.276 0.000 0.997 85 T CB 1.255 70.258 68.868 0.224 0.000 1.136 85 T HN 0.524 nan 8.240 nan 0.000 0.551 86 H N 0.106 119.268 119.070 0.153 0.000 2.353 86 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 86 H C 1.840 177.329 175.328 0.268 0.000 1.103 86 H CA 2.462 58.603 56.048 0.156 0.000 1.293 86 H CB 0.079 29.872 29.762 0.052 0.000 1.372 86 H HN 0.902 nan 8.280 nan 0.000 0.501 87 E N -0.242 120.145 120.200 0.312 0.000 2.051 87 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 87 E C 2.199 178.931 176.600 0.220 0.000 0.991 87 E CA 2.083 58.637 56.400 0.256 0.000 0.799 87 E CB 0.055 29.874 29.700 0.199 0.000 0.748 87 E HN 0.652 nan 8.360 nan 0.000 0.449 88 T N -0.996 113.679 114.554 0.201 0.000 2.904 88 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 88 T C 1.942 176.747 174.700 0.176 0.000 1.059 88 T CA 0.806 63.015 62.100 0.180 0.000 1.137 88 T CB -0.073 68.913 68.868 0.196 0.000 0.879 88 T HN 0.015 nan 8.240 nan 0.000 0.467 89 M N 0.300 120.018 119.600 0.196 0.000 2.159 89 M HA 0.044 4.524 4.480 -0.000 0.000 0.263 89 M C 2.165 178.519 176.300 0.090 0.000 1.063 89 M CA 1.273 56.682 55.300 0.182 0.000 1.110 89 M CB -1.213 31.493 32.600 0.177 0.000 1.374 89 M HN 0.398 nan 8.290 nan 0.000 0.411 90 Y N 0.893 121.125 120.300 -0.115 0.000 2.224 90 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 90 Y C 2.266 177.996 175.900 -0.284 0.000 1.146 90 Y CA 1.673 59.467 58.100 -0.509 0.000 1.182 90 Y CB -0.775 37.458 38.460 -0.378 0.000 0.983 90 Y HN 0.236 nan 8.280 nan 0.000 0.524 91 G N 0.008 108.727 108.800 -0.135 0.000 2.418 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 91 G C 1.779 176.589 174.900 -0.150 0.000 1.158 91 G CA 0.806 45.815 45.100 -0.152 0.000 0.771 91 G HN 0.365 nan 8.290 nan 0.000 0.545 92 R N -0.248 120.229 120.500 -0.038 0.000 2.081 92 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 92 R C 2.434 178.732 176.300 -0.003 0.000 1.131 92 R CA 0.956 57.089 56.100 0.056 0.000 0.960 92 R CB -0.304 30.158 30.300 0.269 0.000 0.856 92 R HN 0.276 nan 8.270 nan 0.000 0.436 93 I N 0.499 120.976 120.570 -0.155 0.000 2.315 93 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 93 I C 2.356 178.258 176.117 -0.359 0.000 1.117 93 I CA 1.237 62.367 61.300 -0.284 0.000 1.404 93 I CB -0.677 37.048 38.000 -0.458 0.000 1.071 93 I HN 0.137 nan 8.210 nan 0.000 0.419 94 R N 1.104 121.309 120.500 -0.491 0.000 2.115 94 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 94 R C 2.314 178.451 176.300 -0.272 0.000 1.111 94 R CA 1.222 57.060 56.100 -0.436 0.000 0.976 94 R CB -0.017 29.956 30.300 -0.546 0.000 0.870 94 R HN 0.256 nan 8.270 nan 0.000 0.445 95 K N -0.281 119.981 120.400 -0.230 0.000 2.031 95 K HA -0.065 4.254 4.320 -0.000 0.000 0.205 95 K C 1.767 178.245 176.600 -0.203 0.000 1.049 95 K CA 1.273 57.447 56.287 -0.189 0.000 0.939 95 K CB -0.130 32.286 32.500 -0.139 0.000 0.717 95 K HN 0.105 nan 8.250 nan 0.000 0.438 96 V N 1.819 121.598 119.914 -0.224 0.000 2.759 96 V HA -0.124 3.996 4.120 -0.000 0.000 0.256 96 V C 1.542 177.494 176.094 -0.236 0.000 1.080 96 V CA 2.208 64.331 62.300 -0.295 0.000 1.101 96 V CB -0.312 31.211 31.823 -0.500 0.000 0.698 96 V HN 0.716 nan 8.190 nan 0.000 0.477 97 T N -2.899 111.550 114.554 -0.176 0.000 3.122 97 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 97 T C 0.793 175.437 174.700 -0.093 0.000 1.067 97 T CA 0.542 62.604 62.100 -0.064 0.000 0.966 97 T CB 0.096 68.951 68.868 -0.021 0.000 1.002 97 T HN 0.339 nan 8.240 nan 0.000 0.542 98 S N 0.595 116.204 115.700 -0.150 0.000 2.554 98 S HA 0.225 4.695 4.470 -0.000 0.000 0.278 98 S C 0.846 175.320 174.600 -0.210 0.000 1.242 98 S CA -0.624 57.470 58.200 -0.177 0.000 1.051 98 S CB 0.757 63.827 63.200 -0.217 0.000 0.986 98 S HN 0.177 nan 8.310 nan 0.000 0.502 99 D N 2.198 122.481 120.400 -0.194 0.000 2.182 99 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 99 D C 1.612 177.656 176.300 -0.427 0.000 0.986 99 D CA 1.523 55.400 54.000 -0.206 0.000 0.847 99 D CB -0.034 40.691 40.800 -0.125 0.000 0.942 99 D HN 0.512 nan 8.370 nan 0.000 0.467 100 V N -2.396 117.156 119.914 -0.604 0.000 3.444 100 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 100 V C 1.136 176.345 176.094 -1.475 0.000 1.371 100 V CA -0.050 61.485 62.300 -1.276 0.000 1.141 100 V CB 0.171 31.567 31.823 -0.711 0.000 1.037 100 V HN -0.028 nan 8.190 nan 0.000 0.433 101 G N 0.295 108.618 108.800 -0.795 0.000 2.865 101 G HA2 0.221 4.181 3.960 -0.000 0.000 0.292 101 G HA3 0.221 4.181 3.960 -0.000 0.000 0.292 101 G C 0.307 174.989 174.900 -0.362 0.000 0.800 101 G CA -0.431 44.362 45.100 -0.512 0.000 1.838 101 G HN 0.658 nan 8.290 nan 0.000 0.535 102 W N 1.988 123.276 121.300 -0.019 0.000 2.374 102 W HA -0.060 4.599 4.660 -0.000 0.000 0.288 102 W C 2.417 178.927 176.519 -0.015 0.000 1.218 102 W CA 0.643 57.980 57.345 -0.014 0.000 1.245 102 W CB 0.014 29.467 29.460 -0.011 0.000 1.126 102 W HN 0.536 nan 8.180 nan 0.000 0.545 103 A N 0.071 122.982 122.820 0.152 0.000 2.070 103 A HA -0.116 4.203 4.320 -0.000 0.000 0.220 103 A C 1.417 179.022 177.584 0.035 0.000 1.159 103 A CA 1.345 53.429 52.037 0.078 0.000 0.656 103 A CB -0.206 18.815 19.000 0.036 0.000 0.800 103 A HN 0.154 nan 8.150 nan 0.000 0.453 104 E N -0.624 119.582 120.200 0.009 0.000 3.306 104 E HA 0.177 4.527 4.350 -0.000 0.000 0.197 104 E C -1.198 175.411 176.600 0.016 0.000 0.980 104 E CA -0.135 56.267 56.400 0.003 0.000 1.259 104 E CB -0.037 29.638 29.700 -0.042 0.000 1.112 104 E HN 0.462 nan 8.360 nan 0.000 0.458 105 N N 1.210 119.937 118.700 0.045 0.000 2.699 105 N HA 0.218 4.958 4.740 -0.000 0.000 0.271 105 N C -2.979 172.609 175.510 0.130 0.000 1.216 105 N CA -1.135 51.950 53.050 0.058 0.000 0.844 105 N CB 1.279 39.760 38.487 -0.010 0.000 1.462 105 N HN -0.226 nan 8.380 nan 0.000 0.555 106 P HA 0.197 nan 4.420 nan 0.000 0.265 106 P C -2.547 174.789 177.300 0.060 0.000 1.193 106 P CA -0.616 62.526 63.100 0.069 0.000 0.765 106 P CB 0.169 31.905 31.700 0.060 0.000 0.823 107 P HA 0.084 nan 4.420 nan 0.000 0.274 107 P C -0.398 176.931 177.300 0.048 0.000 1.237 107 P CA -0.132 63.004 63.100 0.060 0.000 0.793 107 P CB 0.693 32.443 31.700 0.083 0.000 0.977 108 S N 0.852 116.580 115.700 0.046 0.000 2.614 108 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 108 S C 0.394 175.010 174.600 0.026 0.000 1.303 108 S CA -0.527 57.692 58.200 0.032 0.000 1.000 108 S CB 0.140 63.353 63.200 0.022 0.000 0.935 108 S HN 0.303 nan 8.310 nan 0.000 0.551 109 R N 1.582 122.097 120.500 0.026 0.000 2.239 109 R HA 0.381 4.721 4.340 -0.000 0.000 0.332 109 R C -0.165 176.163 176.300 0.046 0.000 0.988 109 R CA -0.383 55.730 56.100 0.021 0.000 0.859 109 R CB 1.056 31.376 30.300 0.033 0.000 1.148 109 R HN 0.718 nan 8.270 nan 0.000 0.482 110 T N -0.382 114.183 114.554 0.019 0.000 2.940 110 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 110 T C -0.309 174.419 174.700 0.047 0.000 1.033 110 T CA -1.059 61.060 62.100 0.033 0.000 1.033 110 T CB 2.082 70.953 68.868 0.005 0.000 1.079 110 T HN 0.336 nan 8.240 nan 0.000 0.496 111 R N 0.327 120.858 120.500 0.052 0.000 2.514 111 R HA 0.432 4.772 4.340 -0.000 0.000 0.296 111 R C -1.835 174.465 176.300 0.001 0.000 1.012 111 R CA -0.585 55.549 56.100 0.056 0.000 0.897 111 R CB 0.591 30.906 30.300 0.025 0.000 1.184 111 R HN 0.878 nan 8.270 nan 0.000 0.440 112 H N 4.041 123.104 119.070 -0.012 0.000 2.628 112 H HA 0.295 4.851 4.556 -0.000 0.000 0.250 112 H C -0.639 174.720 175.328 0.051 0.000 1.442 112 H CA -0.573 55.481 56.048 0.010 0.000 1.282 112 H CB 0.515 30.244 29.762 -0.054 0.000 1.487 112 H HN 0.268 nan 8.280 nan 0.000 0.544 113 L N 3.892 125.197 121.223 0.137 0.000 2.456 113 L HA 0.168 4.508 4.340 -0.000 0.000 0.277 113 L C -0.636 176.323 176.870 0.149 0.000 1.124 113 L CA 0.028 54.929 54.840 0.101 0.000 0.880 113 L CB 0.045 42.135 42.059 0.052 0.000 1.192 113 L HN 0.278 nan 8.230 nan 0.000 0.463 114 V N 5.132 125.141 119.914 0.158 0.000 2.435 114 V HA 0.759 4.879 4.120 -0.000 0.000 0.290 114 V C 0.165 176.367 176.094 0.179 0.000 1.030 114 V CA -0.183 62.229 62.300 0.186 0.000 0.881 114 V CB 1.311 33.281 31.823 0.246 0.000 0.983 114 V HN 0.902 nan 8.190 nan 0.000 0.445 115 S N 2.660 118.424 115.700 0.106 0.000 2.873 115 S HA 0.437 4.907 4.470 -0.000 0.000 0.303 115 S C -0.527 174.082 174.600 0.015 0.000 1.222 115 S CA -0.351 57.898 58.200 0.082 0.000 0.923 115 S CB 1.003 64.237 63.200 0.056 0.000 1.286 115 S HN 0.903 nan 8.310 nan 0.000 0.571 116 N N -0.055 118.645 118.700 0.001 0.000 2.721 116 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 116 N C -0.655 174.819 175.510 -0.061 0.000 1.072 116 N CA 0.898 53.927 53.050 -0.034 0.000 0.710 116 N CB -1.679 36.782 38.487 -0.044 0.000 0.993 116 N HN 0.358 nan 8.380 nan 0.000 0.547 117 V N 1.025 120.914 119.914 -0.042 0.000 2.415 117 V HA 0.183 4.302 4.120 -0.000 0.000 0.267 117 V C 0.924 176.991 176.094 -0.045 0.000 1.042 117 V CA 0.024 62.293 62.300 -0.051 0.000 1.000 117 V CB 0.124 31.945 31.823 -0.004 0.000 1.015 117 V HN 0.192 nan 8.190 nan 0.000 0.478 118 I N 5.657 126.182 120.570 -0.075 0.000 2.362 118 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 118 I C -0.304 175.848 176.117 0.059 0.000 0.994 118 I CA -0.616 60.686 61.300 0.003 0.000 1.158 118 I CB 1.873 39.910 38.000 0.061 0.000 1.315 118 I HN 0.249 nan 8.210 nan 0.000 0.451 119 V N 6.490 126.474 119.914 0.117 0.000 2.427 119 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 119 V C -0.001 176.241 176.094 0.247 0.000 1.034 119 V CA -0.702 61.677 62.300 0.132 0.000 0.893 119 V CB 1.647 33.464 31.823 -0.011 0.000 0.982 119 V HN 0.622 nan 8.190 nan 0.000 0.452 120 K N 3.269 123.865 120.400 0.326 0.000 2.394 120 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 120 K C -0.523 176.250 176.600 0.288 0.000 0.967 120 K CA -0.646 55.820 56.287 0.297 0.000 0.855 120 K CB 1.359 34.038 32.500 0.298 0.000 1.101 120 K HN 0.692 nan 8.250 nan 0.000 0.433 121 E N 2.221 122.572 120.200 0.252 0.000 2.299 121 E HA 0.001 4.351 4.350 -0.000 0.000 0.272 121 E C 0.214 176.901 176.600 0.145 0.000 1.043 121 E CA 0.198 56.759 56.400 0.268 0.000 0.895 121 E CB 0.990 30.823 29.700 0.222 0.000 1.011 121 E HN 0.636 nan 8.360 nan 0.000 0.432 122 T N 0.065 114.674 114.554 0.092 0.000 2.865 122 T HA 0.494 4.844 4.350 -0.000 0.000 0.302 122 T C 1.297 175.997 174.700 -0.000 0.000 1.078 122 T CA -0.193 61.923 62.100 0.028 0.000 0.942 122 T CB 0.990 69.856 68.868 -0.003 0.000 1.387 122 T HN 0.327 nan 8.240 nan 0.000 0.557 123 A N 0.847 123.658 122.820 -0.015 0.000 1.855 123 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 123 A C 1.721 179.281 177.584 -0.039 0.000 1.191 123 A CA 1.534 53.559 52.037 -0.020 0.000 0.613 123 A CB -1.701 17.287 19.000 -0.020 0.000 0.829 123 A HN 1.155 nan 8.150 nan 0.000 0.442 124 T N -0.869 113.647 114.554 -0.064 0.000 2.907 124 T HA 0.492 4.841 4.350 -0.000 0.000 0.298 124 T C -2.645 171.973 174.700 -0.136 0.000 1.017 124 T CA -1.758 60.290 62.100 -0.087 0.000 1.118 124 T CB 0.807 69.620 68.868 -0.093 0.000 0.948 124 T HN 0.070 nan 8.240 nan 0.000 0.531 125 P HA 0.231 nan 4.420 nan 0.000 0.269 125 P C 0.307 177.452 177.300 -0.258 0.000 1.215 125 P CA 0.197 63.212 63.100 -0.141 0.000 0.780 125 P CB 0.153 31.809 31.700 -0.074 0.000 0.898 126 D N -1.796 118.385 120.400 -0.365 0.000 3.006 126 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 126 D C -0.470 175.356 176.300 -0.790 0.000 1.116 126 D CA 1.593 55.316 54.000 -0.461 0.000 0.998 126 D CB -1.844 38.849 40.800 -0.179 0.000 1.124 126 D HN 0.352 nan 8.370 nan 0.000 0.413 127 T N 0.603 114.631 114.554 -0.876 0.000 2.770 127 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 127 T C -0.086 174.197 174.700 -0.694 0.000 0.988 127 T CA -0.435 61.305 62.100 -0.601 0.000 0.957 127 T CB 0.679 69.387 68.868 -0.267 0.000 0.930 127 T HN -0.074 nan 8.240 nan 0.000 0.443 128 F N 1.280 121.265 119.950 0.058 0.000 2.520 128 F HA 0.428 4.954 4.527 -0.000 0.000 0.322 128 F C 0.620 176.464 175.800 0.072 0.000 1.103 128 F CA -1.153 56.882 58.000 0.058 0.000 0.926 128 F CB 1.711 40.729 39.000 0.031 0.000 1.154 128 F HN 0.422 nan 8.300 nan 0.000 0.453 129 E N 3.099 123.477 120.200 0.296 0.000 2.014 129 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 129 E C -1.480 175.332 176.600 0.353 0.000 0.997 129 E CA -0.356 56.217 56.400 0.289 0.000 0.804 129 E CB 0.913 30.777 29.700 0.273 0.000 1.090 129 E HN 0.465 nan 8.360 nan 0.000 0.401 130 V N 4.596 124.651 119.914 0.236 0.000 2.398 130 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 130 V C -0.044 176.001 176.094 -0.083 0.000 1.026 130 V CA -0.999 61.374 62.300 0.122 0.000 0.868 130 V CB 1.485 33.411 31.823 0.172 0.000 0.982 130 V HN 0.591 nan 8.190 nan 0.000 0.443 131 N N 2.901 121.327 118.700 -0.457 0.000 2.399 131 N HA 0.706 5.446 4.740 -0.000 0.000 0.295 131 N C -0.723 174.573 175.510 -0.356 0.000 1.048 131 N CA -0.135 52.525 53.050 -0.650 0.000 0.886 131 N CB 1.718 39.265 38.487 -1.567 0.000 1.185 131 N HN 0.899 nan 8.380 nan 0.000 0.487 132 S N 1.241 116.786 115.700 -0.258 0.000 2.535 132 S HA 0.799 5.268 4.470 -0.000 0.000 0.272 132 S C -1.127 173.422 174.600 -0.085 0.000 1.149 132 S CA -1.057 57.022 58.200 -0.201 0.000 0.888 132 S CB 0.888 63.869 63.200 -0.365 0.000 1.110 132 S HN 0.665 nan 8.310 nan 0.000 0.463 133 A N 2.146 124.936 122.820 -0.051 0.000 2.303 133 A HA 0.924 5.244 4.320 -0.000 0.000 0.317 133 A C -0.450 177.177 177.584 0.073 0.000 1.149 133 A CA -0.815 51.206 52.037 -0.028 0.000 0.822 133 A CB 0.160 19.115 19.000 -0.075 0.000 1.131 133 A HN 1.662 nan 8.150 nan 0.000 0.493 134 F N -0.609 119.332 119.950 -0.015 0.000 2.626 134 F HA 0.822 5.349 4.527 -0.000 0.000 0.311 134 F C -1.208 174.616 175.800 0.041 0.000 1.088 134 F CA -1.368 56.641 58.000 0.015 0.000 0.949 134 F CB 1.350 40.372 39.000 0.037 0.000 1.322 134 F HN 0.335 nan 8.300 nan 0.000 0.461 135 I N 3.399 124.087 120.570 0.197 0.000 2.410 135 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 135 I C -1.290 174.991 176.117 0.273 0.000 1.009 135 I CA -0.715 60.682 61.300 0.162 0.000 1.111 135 I CB 1.996 40.040 38.000 0.073 0.000 1.262 135 I HN 0.648 nan 8.210 nan 0.000 0.443 136 L N 7.461 128.897 121.223 0.354 0.000 2.255 136 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 136 L C -1.215 175.785 176.870 0.217 0.000 1.046 136 L CA -0.557 54.347 54.840 0.107 0.000 0.816 136 L CB 0.760 42.739 42.059 -0.134 0.000 1.197 136 L HN 0.519 nan 8.230 nan 0.000 0.427 137 Y N 6.066 126.364 120.300 -0.003 0.000 2.353 137 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 137 Y C -0.397 175.505 175.900 0.003 0.000 0.972 137 Y CA -0.524 57.583 58.100 0.012 0.000 1.157 137 Y CB 0.476 38.926 38.460 -0.016 0.000 1.157 137 Y HN 0.490 nan 8.280 nan 0.000 0.495 138 R N 6.564 126.962 120.500 -0.170 0.000 2.343 138 R HA 0.291 4.631 4.340 -0.000 0.000 0.320 138 R C -1.629 174.529 176.300 -0.236 0.000 0.956 138 R CA -0.319 55.729 56.100 -0.087 0.000 0.836 138 R CB 1.038 31.380 30.300 0.070 0.000 1.151 138 R HN 0.895 nan 8.270 nan 0.000 0.450 139 N N 4.316 122.970 118.700 -0.076 0.000 2.346 139 N HA 0.349 5.089 4.740 -0.000 0.000 0.289 139 N C -1.214 174.299 175.510 0.006 0.000 1.027 139 N CA -0.438 52.586 53.050 -0.043 0.000 0.864 139 N CB 1.867 40.412 38.487 0.098 0.000 1.370 139 N HN 0.743 nan 8.380 nan 0.000 0.481 140 R N 3.076 123.574 120.500 -0.003 0.000 2.799 140 R HA 0.586 4.926 4.340 -0.000 0.000 0.270 140 R C 0.369 176.676 176.300 0.012 0.000 1.010 140 R CA -0.578 55.530 56.100 0.013 0.000 0.916 140 R CB 1.034 31.343 30.300 0.016 0.000 1.228 140 R HN 0.437 nan 8.270 nan 0.000 0.469 141 L N -1.396 119.839 121.223 0.020 0.000 6.706 141 L HA -0.409 3.931 4.340 -0.000 0.000 0.053 141 L C 1.472 178.351 176.870 0.015 0.000 1.950 141 L CA 1.624 56.475 54.840 0.018 0.000 1.620 141 L CB -1.141 40.926 42.059 0.014 0.000 2.781 141 L HN 0.871 nan 8.230 nan 0.000 1.068 142 E N -0.719 119.487 120.200 0.010 0.000 2.057 142 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 142 E C 1.590 178.194 176.600 0.008 0.000 0.969 142 E CA 1.096 57.501 56.400 0.008 0.000 0.812 142 E CB 0.200 29.903 29.700 0.005 0.000 0.777 142 E HN 0.332 nan 8.360 nan 0.000 0.455 143 R N -0.154 120.346 120.500 0.001 0.000 2.555 143 R HA 0.138 4.478 4.340 -0.000 0.000 0.312 143 R C 0.000 176.290 176.300 -0.017 0.000 0.938 143 R CA -0.041 56.057 56.100 -0.003 0.000 1.112 143 R CB 0.717 31.014 30.300 -0.006 0.000 1.535 143 R HN 0.090 nan 8.270 nan 0.000 0.525 144 Q N 1.881 121.667 119.800 -0.023 0.000 2.296 144 Q HA 0.227 4.567 4.340 -0.000 0.000 0.263 144 Q C -1.083 174.867 176.000 -0.084 0.000 1.026 144 Q CA 0.203 55.980 55.803 -0.045 0.000 0.912 144 Q CB 0.975 29.694 28.738 -0.030 0.000 1.198 144 Q HN -0.153 nan 8.270 nan 0.000 0.407 145 V N 5.173 125.008 119.914 -0.131 0.000 2.487 145 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 145 V C -0.867 175.054 176.094 -0.290 0.000 1.028 145 V CA -0.723 61.421 62.300 -0.259 0.000 0.860 145 V CB 2.016 33.688 31.823 -0.251 0.000 0.991 145 V HN 0.811 nan 8.190 nan 0.000 0.427 146 D N 5.451 125.632 120.400 -0.365 0.000 2.593 146 D HA 0.523 5.163 4.640 -0.000 0.000 0.251 146 D C -0.714 175.250 176.300 -0.560 0.000 1.140 146 D CA -0.125 53.626 54.000 -0.415 0.000 0.855 146 D CB 2.798 43.450 40.800 -0.245 0.000 1.267 146 D HN 0.310 nan 8.370 nan 0.000 0.532 147 I N 2.268 122.470 120.570 -0.613 0.000 2.354 147 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 147 I C -0.571 175.225 176.117 -0.534 0.000 0.989 147 I CA -0.648 60.409 61.300 -0.405 0.000 1.188 147 I CB 0.881 38.765 38.000 -0.192 0.000 1.342 147 I HN 0.111 nan 8.210 nan 0.000 0.457 148 F N 4.373 124.345 119.950 0.038 0.000 2.561 148 F HA 0.839 5.366 4.527 -0.000 0.000 0.321 148 F C 0.246 176.075 175.800 0.048 0.000 1.065 148 F CA -0.664 57.405 58.000 0.115 0.000 0.934 148 F CB 1.960 41.158 39.000 0.330 0.000 1.215 148 F HN 0.408 nan 8.300 nan 0.000 0.471 149 A N 0.953 123.836 122.820 0.105 0.000 2.572 149 A HA 0.965 5.284 4.320 -0.000 0.000 0.295 149 A C -0.512 176.806 177.584 -0.443 0.000 1.072 149 A CA -0.107 51.778 52.037 -0.254 0.000 0.691 149 A CB 1.740 20.643 19.000 -0.162 0.000 1.291 149 A HN 1.369 nan 8.150 nan 0.000 0.404 150 G N 0.050 108.305 108.800 -0.908 0.000 2.323 150 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 150 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 150 G C -1.445 173.104 174.900 -0.585 0.000 1.278 150 G CA -0.025 44.719 45.100 -0.594 0.000 0.860 150 G HN 1.285 nan 8.290 nan 0.000 0.504 151 E N -0.699 119.430 120.200 -0.119 0.000 2.277 151 E HA 0.775 5.125 4.350 -0.000 0.000 0.266 151 E C -0.802 175.905 176.600 0.180 0.000 0.901 151 E CA -1.098 55.322 56.400 0.034 0.000 0.782 151 E CB 2.379 32.044 29.700 -0.058 0.000 1.228 151 E HN 0.477 nan 8.360 nan 0.000 0.424 152 R N 1.363 121.941 120.500 0.129 0.000 2.445 152 R HA 0.431 4.771 4.340 -0.000 0.000 0.308 152 R C -0.446 175.829 176.300 -0.042 0.000 0.961 152 R CA -0.862 55.260 56.100 0.037 0.000 0.862 152 R CB 1.812 32.121 30.300 0.015 0.000 1.144 152 R HN 0.434 nan 8.270 nan 0.000 0.447 153 R N 2.315 122.795 120.500 -0.033 0.000 2.335 153 R HA 0.226 4.566 4.340 -0.000 0.000 0.302 153 R C -1.063 175.288 176.300 0.085 0.000 1.147 153 R CA -0.683 55.421 56.100 0.007 0.000 1.111 153 R CB 0.814 31.118 30.300 0.007 0.000 1.122 153 R HN 0.477 nan 8.270 nan 0.000 0.557 154 D N 1.210 121.686 120.400 0.126 0.000 2.229 154 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 154 D C -0.240 176.161 176.300 0.169 0.000 1.027 154 D CA -0.485 53.618 54.000 0.172 0.000 0.923 154 D CB 2.192 43.147 40.800 0.260 0.000 1.174 154 D HN 0.008 nan 8.370 nan 0.000 0.443 155 V N 2.631 122.633 119.914 0.146 0.000 2.347 155 V HA 0.362 4.481 4.120 -0.000 0.000 0.280 155 V C -0.107 176.043 176.094 0.094 0.000 1.021 155 V CA -0.627 61.745 62.300 0.120 0.000 0.847 155 V CB 0.744 32.625 31.823 0.096 0.000 0.990 155 V HN 0.294 nan 8.190 nan 0.000 0.444 156 L N 6.584 127.861 121.223 0.090 0.000 2.341 156 L HA 0.719 5.058 4.340 -0.000 0.000 0.278 156 L C 0.087 177.024 176.870 0.112 0.000 1.005 156 L CA -0.720 54.153 54.840 0.055 0.000 0.818 156 L CB 1.894 43.900 42.059 -0.089 0.000 1.259 156 L HN 0.708 nan 8.230 nan 0.000 0.418 157 R N 2.004 122.548 120.500 0.073 0.000 2.778 157 R HA 0.633 4.973 4.340 -0.000 0.000 0.277 157 R C -0.691 175.632 176.300 0.039 0.000 0.977 157 R CA -1.038 55.075 56.100 0.022 0.000 0.950 157 R CB 1.528 31.788 30.300 -0.067 0.000 1.165 157 R HN 0.469 nan 8.270 nan 0.000 0.474 158 R N 0.645 121.102 120.500 -0.072 0.000 2.537 158 R HA 0.322 4.662 4.340 -0.000 0.000 0.280 158 R C -0.555 175.584 176.300 -0.268 0.000 1.058 158 R CA 0.364 56.263 56.100 -0.335 0.000 1.057 158 R CB 1.099 31.229 30.300 -0.284 0.000 0.973 158 R HN 0.774 nan 8.270 nan 0.000 0.438 159 A N 1.461 124.082 122.820 -0.332 0.000 2.556 159 A HA 0.201 4.521 4.320 -0.000 0.000 0.294 159 A C -0.600 176.874 177.584 -0.183 0.000 1.091 159 A CA -0.677 51.240 52.037 -0.201 0.000 0.704 159 A CB 1.722 20.637 19.000 -0.143 0.000 1.300 159 A HN 0.625 nan 8.150 nan 0.000 0.406 160 D N 0.623 120.951 120.400 -0.121 0.000 2.370 160 D HA 0.091 4.731 4.640 -0.000 0.000 0.230 160 D C 0.253 176.516 176.300 -0.062 0.000 1.143 160 D CA 0.029 53.973 54.000 -0.093 0.000 0.834 160 D CB -0.405 40.350 40.800 -0.076 0.000 0.944 160 D HN 0.623 nan 8.370 nan 0.000 0.504 161 N N -0.096 118.571 118.700 -0.054 0.000 2.408 161 N HA -0.031 4.709 4.740 -0.000 0.000 0.260 161 N C 0.709 176.219 175.510 -0.001 0.000 1.242 161 N CA -0.481 52.559 53.050 -0.018 0.000 0.959 161 N CB 0.036 38.524 38.487 0.001 0.000 1.201 161 N HN -0.141 nan 8.380 nan 0.000 0.511 162 N N -0.270 118.442 118.700 0.020 0.000 2.466 162 N HA -0.025 4.715 4.740 -0.000 0.000 0.211 162 N C -0.211 175.339 175.510 0.067 0.000 1.256 162 N CA 0.256 53.324 53.050 0.030 0.000 0.840 162 N CB -0.290 38.212 38.487 0.024 0.000 1.079 162 N HN 0.560 nan 8.380 nan 0.000 0.466 163 L N -2.073 119.213 121.223 0.105 0.000 3.076 163 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 163 L C 1.578 178.602 176.870 0.257 0.000 1.152 163 L CA 0.612 55.588 54.840 0.226 0.000 0.996 163 L CB 0.388 42.647 42.059 0.333 0.000 1.453 163 L HN 0.287 nan 8.230 nan 0.000 0.571 164 G N -0.348 108.480 108.800 0.046 0.000 2.225 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 164 G C 0.194 174.729 174.900 -0.608 0.000 0.988 164 G CA 0.244 45.215 45.100 -0.215 0.000 0.625 164 G HN 0.138 nan 8.290 nan 0.000 0.527 165 F N 0.625 120.403 119.950 -0.287 0.000 2.626 165 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 165 F C 0.366 175.933 175.800 -0.388 0.000 1.088 165 F CA -0.230 57.444 58.000 -0.542 0.000 0.949 165 F CB 2.255 40.510 39.000 -1.242 0.000 1.322 165 F HN 0.390 nan 8.300 nan 0.000 0.461 166 S N 0.618 116.257 115.700 -0.103 0.000 2.599 166 S HA 0.812 5.282 4.470 -0.000 0.000 0.294 166 S C -1.107 173.476 174.600 -0.030 0.000 1.094 166 S CA -0.799 57.372 58.200 -0.049 0.000 0.931 166 S CB 1.653 64.812 63.200 -0.068 0.000 1.093 166 S HN 0.484 nan 8.310 nan 0.000 0.488 167 I N 2.382 122.954 120.570 0.003 0.000 2.297 167 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 167 I C 1.123 177.254 176.117 0.024 0.000 1.033 167 I CA -0.666 60.660 61.300 0.043 0.000 1.253 167 I CB 1.189 39.238 38.000 0.081 0.000 1.396 167 I HN 0.935 nan 8.210 nan 0.000 0.476 168 A N 6.104 128.949 122.820 0.042 0.000 1.943 168 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 168 A C 0.968 178.607 177.584 0.091 0.000 1.181 168 A CA 0.954 53.016 52.037 0.043 0.000 0.653 168 A CB 0.250 19.266 19.000 0.027 0.000 0.833 168 A HN 0.666 nan 8.150 nan 0.000 0.451 169 K N -0.999 119.471 120.400 0.117 0.000 2.523 169 K HA 0.528 4.848 4.320 -0.000 0.000 0.257 169 K C -1.551 175.139 176.600 0.151 0.000 0.932 169 K CA -0.703 55.677 56.287 0.154 0.000 0.812 169 K CB 1.833 34.426 32.500 0.156 0.000 1.326 169 K HN 0.244 nan 8.250 nan 0.000 0.433 170 R N 2.144 122.723 120.500 0.131 0.000 2.510 170 R HA 0.322 4.662 4.340 -0.000 0.000 0.294 170 R C -1.665 174.605 176.300 -0.051 0.000 1.056 170 R CA -0.340 55.795 56.100 0.058 0.000 0.918 170 R CB 1.944 32.292 30.300 0.080 0.000 1.187 170 R HN 0.556 nan 8.270 nan 0.000 0.437 171 T N 5.831 120.370 114.554 -0.024 0.000 2.770 171 T HA 0.412 4.761 4.350 -0.000 0.000 0.283 171 T C -0.035 174.558 174.700 -0.178 0.000 0.988 171 T CA -0.560 61.497 62.100 -0.071 0.000 0.957 171 T CB 0.739 69.613 68.868 0.009 0.000 0.930 171 T HN 0.341 nan 8.240 nan 0.000 0.443 172 I N 4.832 125.245 120.570 -0.262 0.000 2.291 172 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 172 I C 0.010 176.012 176.117 -0.191 0.000 1.050 172 I CA -0.546 60.635 61.300 -0.199 0.000 1.245 172 I CB 0.586 38.402 38.000 -0.306 0.000 1.405 172 I HN 0.539 nan 8.210 nan 0.000 0.478 173 L N 6.910 128.055 121.223 -0.131 0.000 2.328 173 L HA 0.309 4.649 4.340 -0.000 0.000 0.280 173 L C -0.042 176.845 176.870 0.028 0.000 1.111 173 L CA -0.536 54.245 54.840 -0.099 0.000 0.909 173 L CB 0.631 42.552 42.059 -0.229 0.000 1.277 173 L HN 0.388 nan 8.230 nan 0.000 0.433 174 L N 2.830 124.075 121.223 0.037 0.000 2.349 174 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 174 L C 0.334 177.225 176.870 0.036 0.000 1.115 174 L CA 0.196 55.057 54.840 0.034 0.000 0.820 174 L CB 0.780 42.823 42.059 -0.027 0.000 1.135 174 L HN 0.367 nan 8.230 nan 0.000 0.445 175 D N 5.940 126.341 120.400 0.002 0.000 2.551 175 D HA 0.444 5.084 4.640 -0.000 0.000 0.223 175 D C -0.376 175.924 176.300 -0.001 0.000 1.144 175 D CA 0.342 54.338 54.000 -0.005 0.000 1.025 175 D CB 0.352 41.129 40.800 -0.038 0.000 1.085 175 D HN 0.594 nan 8.370 nan 0.000 0.506 176 A N 0.335 123.158 122.820 0.004 0.000 2.612 176 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 176 A C 0.561 178.150 177.584 0.007 0.000 1.075 176 A CA -0.492 51.545 52.037 0.000 0.000 0.680 176 A CB 1.222 20.224 19.000 0.003 0.000 1.279 176 A HN 0.217 nan 8.150 nan 0.000 0.411 177 S N -0.305 115.401 115.700 0.010 0.000 2.783 177 S HA 0.257 4.727 4.470 -0.000 0.000 0.205 177 S C 0.668 175.303 174.600 0.058 0.000 0.910 177 S CA 0.932 59.148 58.200 0.027 0.000 0.861 177 S CB -0.454 62.748 63.200 0.004 0.000 0.830 177 S HN 0.820 nan 8.310 nan 0.000 0.630 178 T N 4.753 119.328 114.554 0.035 0.000 2.832 178 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 178 T C -0.384 174.334 174.700 0.030 0.000 0.968 178 T CA -0.490 61.634 62.100 0.041 0.000 1.107 178 T CB 0.388 69.267 68.868 0.019 0.000 0.916 178 T HN 0.121 nan 8.240 nan 0.000 0.517 179 L N 4.327 125.578 121.223 0.047 0.000 2.416 179 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 179 L C 1.471 178.349 176.870 0.013 0.000 1.161 179 L CA 0.198 55.061 54.840 0.038 0.000 0.845 179 L CB -0.248 41.852 42.059 0.068 0.000 1.119 179 L HN 0.709 nan 8.230 nan 0.000 0.464 180 L N 0.795 121.999 121.223 -0.032 0.000 2.446 180 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 180 L C 1.319 178.152 176.870 -0.061 0.000 1.116 180 L CA 0.287 55.086 54.840 -0.068 0.000 0.844 180 L CB -0.039 41.945 42.059 -0.124 0.000 0.970 180 L HN 0.681 nan 8.230 nan 0.000 0.457 181 S N 0.919 116.605 115.700 -0.023 0.000 2.610 181 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 181 S C 1.351 175.988 174.600 0.062 0.000 1.274 181 S CA -0.684 57.539 58.200 0.038 0.000 1.023 181 S CB 0.802 64.127 63.200 0.208 0.000 0.962 181 S HN 0.391 nan 8.310 nan 0.000 0.523 182 N N 2.460 121.188 118.700 0.046 0.000 2.396 182 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 182 N C 0.021 175.560 175.510 0.047 0.000 1.028 182 N CA 0.725 53.797 53.050 0.037 0.000 0.893 182 N CB -0.711 37.790 38.487 0.023 0.000 0.967 182 N HN 0.744 nan 8.380 nan 0.000 0.440 183 N N -0.922 117.821 118.700 0.072 0.000 3.106 183 N HA 0.311 5.051 4.740 -0.000 0.000 0.253 183 N C -1.605 173.962 175.510 0.095 0.000 1.506 183 N CA -0.870 52.216 53.050 0.060 0.000 0.876 183 N CB 0.720 39.229 38.487 0.036 0.000 1.452 183 N HN -0.048 nan 8.380 nan 0.000 0.542 184 L N 1.177 122.432 121.223 0.054 0.000 2.679 184 L HA 0.368 4.708 4.340 -0.000 0.000 0.238 184 L C 0.599 177.511 176.870 0.069 0.000 1.330 184 L CA -0.430 54.471 54.840 0.102 0.000 0.935 184 L CB 0.653 42.797 42.059 0.142 0.000 1.243 184 L HN 0.807 nan 8.230 nan 0.000 0.484 185 S N -0.466 115.225 115.700 -0.016 0.000 2.607 185 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 185 S C 0.822 175.268 174.600 -0.256 0.000 0.969 185 S CA -0.185 57.947 58.200 -0.113 0.000 0.927 185 S CB -0.044 63.117 63.200 -0.065 0.000 0.772 185 S HN 0.524 nan 8.310 nan 0.000 0.533 186 M N 0.077 119.531 119.600 -0.243 0.000 2.573 186 M HA 0.640 5.120 4.480 -0.000 0.000 0.309 186 M C -1.271 174.728 176.300 -0.502 0.000 1.202 186 M CA -1.027 54.063 55.300 -0.351 0.000 0.975 186 M CB -0.216 32.171 32.600 -0.355 0.000 1.600 186 M HN -0.008 nan 8.290 nan 0.000 0.479 187 F N 0.831 120.625 119.950 -0.261 0.000 2.422 187 F HA 0.660 5.187 4.527 -0.000 0.000 0.333 187 F C -0.558 175.082 175.800 -0.267 0.000 1.095 187 F CA -0.286 57.547 58.000 -0.278 0.000 1.038 187 F CB 1.430 40.032 39.000 -0.665 0.000 1.156 187 F HN 0.439 nan 8.300 nan 0.000 0.483 188 F N 0.000 120.035 119.950 0.142 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 188 F CB 0.000 38.877 39.000 -0.205 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574