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 1fbt_1_B DATA FIRST_RESID 1 DATA SEQUENCE RSIYLCRHGE SELNLRGRIG GDSGLSARGK QYAYALANFI RSQGISSLKV DATA SEQUENCE WTSHXKRTIQ TAEALGVPYE QWKALNEIDA GVCEEXTYEE IQEHYPEEFA DATA SEQUENCE LRDQDKYRYR YPKGESYEDL VQRLEPVIXE LERQENVLVI CHQAVXRCLL DATA SEQUENCE AYFLDKSSDE LPYLKCPLHT VLKLTPVAYG CRVESIYLNV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.240 176.300 -0.100 0.000 0.893 1 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 1 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 2 S N -0.487 115.141 115.700 -0.120 0.000 2.595 2 S HA 0.725 5.213 4.470 0.030 0.000 0.281 2 S C -1.096 173.327 174.600 -0.296 0.000 1.117 2 S CA -0.785 57.247 58.200 -0.281 0.000 0.873 2 S CB 1.270 64.209 63.200 -0.435 0.000 1.108 2 S HN 0.434 nan 8.310 nan 0.000 0.477 3 I N 2.439 122.743 120.570 -0.443 0.000 2.418 3 I HA 0.365 4.553 4.170 0.030 0.000 0.287 3 I C -1.561 174.327 176.117 -0.382 0.000 1.008 3 I CA -0.474 60.614 61.300 -0.353 0.000 1.104 3 I CB 1.199 38.916 38.000 -0.472 0.000 1.264 3 I HN 0.560 nan 8.210 nan 0.000 0.438 4 Y N 6.740 126.958 120.300 -0.137 0.000 2.353 4 Y HA 0.525 5.099 4.550 0.040 0.000 0.340 4 Y C -0.233 175.629 175.900 -0.063 0.000 0.972 4 Y CA -0.526 57.539 58.100 -0.058 0.000 1.157 4 Y CB 1.027 39.492 38.460 0.008 0.000 1.157 4 Y HN 0.277 nan 8.280 nan 0.000 0.495 5 L N 5.228 126.490 121.223 0.064 0.000 2.313 5 L HA 0.736 5.094 4.340 0.030 0.000 0.283 5 L C -0.487 176.415 176.870 0.054 0.000 1.013 5 L CA -0.706 54.160 54.840 0.044 0.000 0.816 5 L CB 1.128 43.203 42.059 0.027 0.000 1.236 5 L HN 0.879 nan 8.230 nan 0.000 0.419 6 C N 1.777 121.103 119.300 0.043 0.000 3.306 6 C HA 0.715 5.193 4.460 0.030 0.000 0.335 6 C C -0.658 174.312 174.990 -0.034 0.000 1.382 6 C CA -1.173 57.861 59.018 0.026 0.000 1.254 6 C CB 2.169 29.972 27.740 0.105 0.000 1.555 6 C HN 0.979 nan 8.230 nan 0.000 0.463 7 R N 0.208 120.627 120.500 -0.134 0.000 2.875 7 R HA 0.765 5.123 4.340 0.030 0.000 0.251 7 R C -0.173 175.918 176.300 -0.347 0.000 1.123 7 R CA -0.424 55.501 56.100 -0.291 0.000 1.064 7 R CB 0.209 30.251 30.300 -0.430 0.000 1.205 7 R HN 1.002 nan 8.270 nan 0.000 0.503 8 H N -0.895 118.131 119.070 -0.074 0.000 3.095 8 H HA 0.156 4.730 4.556 0.031 0.000 0.351 8 H C 0.560 175.902 175.328 0.024 0.000 1.123 8 H CA 0.173 56.213 56.048 -0.013 0.000 1.368 8 H CB -0.136 29.596 29.762 -0.051 0.000 1.293 8 H HN 0.849 nan 8.280 nan 0.000 0.606 9 G N 0.561 109.495 108.800 0.224 0.000 2.636 9 G HA2 0.056 4.034 3.960 0.030 0.000 0.246 9 G HA3 0.056 4.034 3.960 0.030 0.000 0.246 9 G C -0.470 174.630 174.900 0.333 0.000 1.216 9 G CA -0.421 44.800 45.100 0.202 0.000 0.854 9 G HN 0.976 nan 8.290 nan 0.000 0.572 10 E N -0.229 120.188 120.200 0.362 0.000 2.900 10 E HA 0.029 4.397 4.350 0.030 0.000 0.259 10 E C 0.816 177.524 176.600 0.180 0.000 0.918 10 E CA 0.301 56.816 56.400 0.193 0.000 0.960 10 E CB 0.191 29.940 29.700 0.082 0.000 0.908 10 E HN 0.480 nan 8.360 nan 0.000 0.511 11 S N 3.785 119.568 115.700 0.137 0.000 2.730 11 S HA 0.202 4.691 4.470 0.030 0.000 0.284 11 S C 0.866 175.483 174.600 0.029 0.000 1.153 11 S CA -0.901 57.326 58.200 0.046 0.000 0.995 11 S CB 1.518 64.683 63.200 -0.058 0.000 1.058 11 S HN 0.596 nan 8.310 nan 0.000 0.552 12 E N 0.218 120.424 120.200 0.011 0.000 2.038 12 E HA -0.099 4.270 4.350 0.030 0.000 0.195 12 E C 1.924 178.523 176.600 -0.001 0.000 1.000 12 E CA 0.970 57.374 56.400 0.007 0.000 0.803 12 E CB -0.705 28.995 29.700 0.001 0.000 0.750 12 E HN 0.523 nan 8.360 nan 0.000 0.448 13 L N 1.595 122.809 121.223 -0.015 0.000 2.079 13 L HA -0.183 4.175 4.340 0.030 0.000 0.210 13 L C 1.818 178.680 176.870 -0.013 0.000 1.081 13 L CA 1.522 56.348 54.840 -0.024 0.000 0.752 13 L CB -1.170 40.864 42.059 -0.041 0.000 0.896 13 L HN 0.179 nan 8.230 nan 0.000 0.433 14 N N -1.076 117.629 118.700 0.008 0.000 2.104 14 N HA -0.225 4.534 4.740 0.030 0.000 0.190 14 N C 1.710 177.229 175.510 0.014 0.000 1.024 14 N CA 0.716 53.782 53.050 0.026 0.000 0.853 14 N CB -0.189 38.333 38.487 0.058 0.000 1.008 14 N HN 0.128 nan 8.380 nan 0.000 0.424 15 L N 1.541 122.773 121.223 0.014 0.000 2.083 15 L HA -0.075 4.284 4.340 0.030 0.000 0.209 15 L C 1.374 178.248 176.870 0.007 0.000 1.083 15 L CA 1.616 56.464 54.840 0.013 0.000 0.752 15 L CB -0.304 41.766 42.059 0.019 0.000 0.899 15 L HN 0.077 nan 8.230 nan 0.000 0.433 16 R N -0.714 119.785 120.500 -0.002 0.000 2.363 16 R HA 0.216 4.574 4.340 0.030 0.000 0.236 16 R C 1.061 177.350 176.300 -0.020 0.000 0.966 16 R CA 0.556 56.651 56.100 -0.010 0.000 1.100 16 R CB -0.377 29.913 30.300 -0.016 0.000 1.125 16 R HN 0.475 nan 8.270 nan 0.000 0.514 17 G N 1.951 110.742 108.800 -0.015 0.000 2.258 17 G HA2 -0.356 3.623 3.960 0.030 0.000 0.274 17 G HA3 -0.356 3.623 3.960 0.030 0.000 0.274 17 G C -0.094 174.751 174.900 -0.092 0.000 1.021 17 G CA 0.382 45.466 45.100 -0.027 0.000 0.798 17 G HN 0.329 nan 8.290 nan 0.000 0.507 18 R N -0.529 119.917 120.500 -0.090 0.000 2.664 18 R HA 0.708 5.067 4.340 0.030 0.000 0.286 18 R C 0.978 177.203 176.300 -0.125 0.000 0.967 18 R CA -0.687 55.334 56.100 -0.132 0.000 0.933 18 R CB 1.421 31.664 30.300 -0.094 0.000 1.146 18 R HN 0.487 nan 8.270 nan 0.000 0.468 19 I N -1.346 119.128 120.570 -0.161 0.000 2.797 19 I HA 0.639 4.827 4.170 0.030 0.000 0.310 19 I C 0.863 176.935 176.117 -0.075 0.000 0.990 19 I CA -0.164 61.074 61.300 -0.103 0.000 1.228 19 I CB 1.002 38.941 38.000 -0.103 0.000 1.406 19 I HN 0.771 nan 8.210 nan 0.000 0.534 20 G N 2.555 111.322 108.800 -0.055 0.000 2.594 20 G HA2 0.158 4.136 3.960 0.030 0.000 0.297 20 G HA3 0.158 4.136 3.960 0.030 0.000 0.297 20 G C 0.555 175.405 174.900 -0.083 0.000 1.273 20 G CA 0.341 45.395 45.100 -0.078 0.000 0.974 20 G HN 2.590 nan 8.290 nan 0.000 0.552 21 G N -1.403 107.348 108.800 -0.082 0.000 2.681 21 G HA2 0.329 4.307 3.960 0.030 0.000 0.220 21 G HA3 0.329 4.307 3.960 0.030 0.000 0.220 21 G C -0.248 174.610 174.900 -0.069 0.000 1.353 21 G CA 1.026 46.085 45.100 -0.069 0.000 0.872 21 G HN 2.209 nan 8.290 nan 0.000 0.557 22 D N -0.343 120.026 120.400 -0.052 0.000 2.968 22 D HA 0.484 5.143 4.640 0.030 0.000 0.301 22 D C 0.627 176.908 176.300 -0.031 0.000 1.226 22 D CA 0.696 54.673 54.000 -0.038 0.000 0.746 22 D CB -0.093 40.695 40.800 -0.021 0.000 1.278 22 D HN 0.873 nan 8.370 nan 0.000 0.544 23 S N -1.123 114.551 115.700 -0.044 0.000 2.693 23 S HA 0.877 5.365 4.470 0.030 0.000 0.276 23 S C 0.886 175.467 174.600 -0.032 0.000 1.192 23 S CA -0.521 57.660 58.200 -0.033 0.000 0.994 23 S CB 1.779 64.959 63.200 -0.034 0.000 1.012 23 S HN 0.183 nan 8.310 nan 0.000 0.550 24 G N -0.202 108.590 108.800 -0.014 0.000 2.535 24 G HA2 0.539 4.517 3.960 0.030 0.000 0.303 24 G HA3 0.539 4.517 3.960 0.030 0.000 0.303 24 G C -0.712 174.192 174.900 0.005 0.000 1.237 24 G CA -0.926 44.172 45.100 -0.003 0.000 0.986 24 G HN 0.539 nan 8.290 nan 0.000 0.494 25 L N 0.674 121.909 121.223 0.021 0.000 2.483 25 L HA 0.214 4.572 4.340 0.030 0.000 0.276 25 L C 1.518 178.415 176.870 0.045 0.000 1.213 25 L CA -0.167 54.700 54.840 0.045 0.000 0.843 25 L CB 0.766 42.848 42.059 0.038 0.000 1.107 25 L HN 0.692 nan 8.230 nan 0.000 0.487 26 S N 1.725 117.463 115.700 0.064 0.000 2.652 26 S HA 0.514 5.002 4.470 0.030 0.000 0.267 26 S C 1.261 175.898 174.600 0.062 0.000 1.201 26 S CA -0.142 58.093 58.200 0.059 0.000 0.996 26 S CB 0.555 63.796 63.200 0.067 0.000 1.054 26 S HN 0.683 nan 8.310 nan 0.000 0.561 27 A N 1.382 124.239 122.820 0.062 0.000 1.865 27 A HA -0.135 4.204 4.320 0.030 0.000 0.217 27 A C 2.288 179.919 177.584 0.077 0.000 1.191 27 A CA 1.813 53.889 52.037 0.065 0.000 0.623 27 A CB -1.068 17.969 19.000 0.061 0.000 0.826 27 A HN 0.967 nan 8.150 nan 0.000 0.444 28 R N -0.441 120.117 120.500 0.096 0.000 2.307 28 R HA 0.147 4.506 4.340 0.030 0.000 0.199 28 R C 1.823 178.213 176.300 0.149 0.000 1.000 28 R CA 1.096 57.270 56.100 0.122 0.000 1.023 28 R CB -0.729 29.661 30.300 0.150 0.000 0.908 28 R HN 0.309 nan 8.270 nan 0.000 0.473 29 G N 1.747 110.636 108.800 0.147 0.000 2.402 29 G HA2 -0.202 3.777 3.960 0.030 0.000 0.216 29 G HA3 -0.202 3.777 3.960 0.030 0.000 0.216 29 G C 1.180 176.113 174.900 0.055 0.000 1.162 29 G CA 0.404 45.607 45.100 0.173 0.000 0.777 29 G HN 0.297 nan 8.290 nan 0.000 0.539 30 K N 0.161 120.554 120.400 -0.012 0.000 2.148 30 K HA -0.035 4.303 4.320 0.030 0.000 0.204 30 K C 2.638 179.069 176.600 -0.281 0.000 1.050 30 K CA 1.005 57.190 56.287 -0.171 0.000 0.942 30 K CB -0.108 32.349 32.500 -0.072 0.000 0.724 30 K HN 0.335 nan 8.250 nan 0.000 0.446 31 Q N -0.492 119.278 119.800 -0.049 0.000 2.291 31 Q HA -0.171 4.187 4.340 0.030 0.000 0.205 31 Q C 1.751 177.705 176.000 -0.078 0.000 0.970 31 Q CA 1.114 56.934 55.803 0.027 0.000 0.876 31 Q CB -0.072 28.712 28.738 0.076 0.000 0.935 31 Q HN 0.402 nan 8.270 nan 0.000 0.455 32 Y N 0.966 121.092 120.300 -0.289 0.000 2.220 32 Y HA -0.092 4.476 4.550 0.029 0.000 0.291 32 Y C 2.223 177.932 175.900 -0.318 0.000 1.129 32 Y CA 1.097 58.930 58.100 -0.444 0.000 1.161 32 Y CB -0.393 37.553 38.460 -0.857 0.000 0.997 32 Y HN 0.033 nan 8.280 nan 0.000 0.522 33 A N -0.143 122.401 122.820 -0.460 0.000 1.940 33 A HA -0.222 4.116 4.320 0.030 0.000 0.219 33 A C 1.904 179.207 177.584 -0.468 0.000 1.176 33 A CA 2.022 53.746 52.037 -0.523 0.000 0.631 33 A CB -1.366 17.346 19.000 -0.480 0.000 0.814 33 A HN 0.633 nan 8.150 nan 0.000 0.446 34 Y N -0.488 119.696 120.300 -0.194 0.000 2.263 34 Y HA 0.103 4.672 4.550 0.031 0.000 0.292 34 Y C 2.877 178.668 175.900 -0.182 0.000 1.130 34 Y CA 0.129 58.141 58.100 -0.147 0.000 1.179 34 Y CB -0.998 37.408 38.460 -0.090 0.000 0.998 34 Y HN 0.307 nan 8.280 nan 0.000 0.532 35 A N -0.233 122.515 122.820 -0.120 0.000 1.969 35 A HA -0.131 4.208 4.320 0.030 0.000 0.218 35 A C 2.208 179.656 177.584 -0.226 0.000 1.169 35 A CA 1.397 53.339 52.037 -0.159 0.000 0.635 35 A CB -0.957 17.926 19.000 -0.195 0.000 0.810 35 A HN 0.398 nan 8.150 nan 0.000 0.445 36 L N -0.263 120.685 121.223 -0.458 0.000 2.056 36 L HA -0.007 4.352 4.340 0.030 0.000 0.207 36 L C 2.619 179.412 176.870 -0.129 0.000 1.078 36 L CA 2.107 56.711 54.840 -0.392 0.000 0.749 36 L CB -0.815 40.849 42.059 -0.658 0.000 0.901 36 L HN 0.318 nan 8.230 nan 0.000 0.433 37 A N -0.152 122.595 122.820 -0.123 0.000 1.877 37 A HA -0.232 4.106 4.320 0.030 0.000 0.216 37 A C 2.059 179.615 177.584 -0.048 0.000 1.186 37 A CA 1.928 53.930 52.037 -0.059 0.000 0.620 37 A CB -0.877 18.123 19.000 -0.000 0.000 0.822 37 A HN 0.609 nan 8.150 nan 0.000 0.443 38 N N -0.932 117.753 118.700 -0.026 0.000 2.149 38 N HA -0.149 4.610 4.740 0.030 0.000 0.188 38 N C 1.385 176.881 175.510 -0.023 0.000 1.019 38 N CA 1.567 54.603 53.050 -0.024 0.000 0.857 38 N CB -0.644 37.840 38.487 -0.007 0.000 0.997 38 N HN 0.581 nan 8.380 nan 0.000 0.426 39 F N 1.760 121.637 119.950 -0.123 0.000 2.113 39 F HA -0.048 4.495 4.527 0.027 0.000 0.297 39 F C 1.985 177.699 175.800 -0.142 0.000 1.103 39 F CA 0.896 58.828 58.000 -0.115 0.000 1.248 39 F CB -0.178 38.750 39.000 -0.119 0.000 0.999 39 F HN -0.154 nan 8.300 nan 0.000 0.475 40 I N 0.679 121.084 120.570 -0.275 0.000 2.208 40 I HA -0.267 3.921 4.170 0.030 0.000 0.245 40 I C 2.608 178.512 176.117 -0.355 0.000 1.097 40 I CA 1.301 62.355 61.300 -0.411 0.000 1.363 40 I CB -1.309 36.541 38.000 -0.249 0.000 1.051 40 I HN 0.226 nan 8.210 nan 0.000 0.413 41 R N 0.972 121.335 120.500 -0.230 0.000 2.073 41 R HA -0.140 4.218 4.340 0.030 0.000 0.234 41 R C 2.376 178.559 176.300 -0.195 0.000 1.134 41 R CA 1.839 57.836 56.100 -0.171 0.000 0.952 41 R CB -0.408 29.827 30.300 -0.109 0.000 0.850 41 R HN 0.500 nan 8.270 nan 0.000 0.433 42 S N 0.367 115.931 115.700 -0.226 0.000 2.537 42 S HA -0.080 4.409 4.470 0.030 0.000 0.240 42 S C 1.505 175.953 174.600 -0.253 0.000 0.981 42 S CA 0.665 58.742 58.200 -0.204 0.000 0.948 42 S CB 0.040 63.140 63.200 -0.167 0.000 0.759 42 S HN 0.258 nan 8.310 nan 0.000 0.531 43 Q N 0.769 120.360 119.800 -0.349 0.000 2.398 43 Q HA 0.189 4.548 4.340 0.030 0.000 0.204 43 Q C 1.299 177.199 176.000 -0.168 0.000 0.932 43 Q CA 0.630 56.251 55.803 -0.304 0.000 0.916 43 Q CB -0.415 28.066 28.738 -0.429 0.000 1.024 43 Q HN 0.813 nan 8.270 nan 0.000 0.504 44 G N 2.256 110.967 108.800 -0.149 0.000 2.359 44 G HA2 -0.251 3.727 3.960 0.030 0.000 0.298 44 G HA3 -0.251 3.727 3.960 0.030 0.000 0.298 44 G C -0.130 174.721 174.900 -0.081 0.000 1.030 44 G CA 0.115 45.157 45.100 -0.097 0.000 1.149 44 G HN 0.275 nan 8.290 nan 0.000 0.512 45 I N 0.351 120.864 120.570 -0.096 0.000 2.412 45 I HA 0.358 4.546 4.170 0.030 0.000 0.296 45 I C 1.531 177.613 176.117 -0.058 0.000 0.987 45 I CA -0.216 61.041 61.300 -0.073 0.000 1.180 45 I CB 1.789 39.729 38.000 -0.100 0.000 1.340 45 I HN 0.302 nan 8.210 nan 0.000 0.455 46 S N 2.657 118.335 115.700 -0.037 0.000 2.456 46 S HA 0.093 4.581 4.470 0.030 0.000 0.224 46 S C 0.588 175.176 174.600 -0.021 0.000 1.035 46 S CA 0.082 58.266 58.200 -0.027 0.000 0.940 46 S CB 0.048 63.237 63.200 -0.018 0.000 0.799 46 S HN 0.689 nan 8.310 nan 0.000 0.508 47 S N 0.740 116.429 115.700 -0.018 0.000 2.571 47 S HA 0.778 5.266 4.470 0.030 0.000 0.284 47 S C -1.310 173.281 174.600 -0.015 0.000 1.128 47 S CA -0.809 57.386 58.200 -0.008 0.000 0.970 47 S CB 1.817 65.020 63.200 0.004 0.000 1.039 47 S HN 0.491 nan 8.310 nan 0.000 0.485 48 L N 1.537 122.751 121.223 -0.015 0.000 2.493 48 L HA 0.606 4.964 4.340 0.030 0.000 0.265 48 L C -1.348 175.515 176.870 -0.011 0.000 0.954 48 L CA -0.357 54.464 54.840 -0.031 0.000 0.844 48 L CB 1.954 43.971 42.059 -0.069 0.000 1.302 48 L HN 0.797 nan 8.230 nan 0.000 0.405 49 K N 3.716 124.093 120.400 -0.039 0.000 2.183 49 K HA 0.692 5.030 4.320 0.030 0.000 0.274 49 K C -1.311 175.237 176.600 -0.086 0.000 1.009 49 K CA -0.741 55.545 56.287 -0.002 0.000 0.888 49 K CB 1.981 34.498 32.500 0.028 0.000 1.078 49 K HN 0.442 nan 8.250 nan 0.000 0.459 50 V N 3.956 123.934 119.914 0.107 0.000 2.409 50 V HA 0.331 4.469 4.120 0.030 0.000 0.291 50 V C -0.869 175.504 176.094 0.465 0.000 1.020 50 V CA -0.934 61.455 62.300 0.149 0.000 0.848 50 V CB 0.734 32.667 31.823 0.183 0.000 0.990 50 V HN 0.663 nan 8.190 nan 0.000 0.430 51 W N 2.387 123.768 121.300 0.134 0.000 2.570 51 W HA 0.790 5.468 4.660 0.030 0.000 0.337 51 W C 0.241 176.815 176.519 0.090 0.000 1.067 51 W CA -0.856 56.581 57.345 0.153 0.000 1.229 51 W CB 1.669 31.105 29.460 -0.040 0.000 1.355 51 W HN 0.406 nan 8.180 nan 0.000 0.555 52 T N 0.928 115.709 114.554 0.378 0.000 2.883 52 T HA 0.464 4.832 4.350 0.030 0.000 0.296 52 T C 0.156 174.966 174.700 0.184 0.000 1.117 52 T CA -0.504 61.710 62.100 0.190 0.000 1.006 52 T CB 1.809 70.742 68.868 0.108 0.000 1.191 52 T HN 0.300 nan 8.240 nan 0.000 0.508 53 S N 0.174 115.957 115.700 0.139 0.000 2.623 53 S HA 0.547 5.036 4.470 0.030 0.000 0.278 53 S C 0.042 174.715 174.600 0.121 0.000 1.148 53 S CA -0.519 57.773 58.200 0.154 0.000 1.028 53 S CB 0.166 63.561 63.200 0.325 0.000 1.145 53 S HN 0.724 nan 8.310 nan 0.000 0.523 57 R N 1.857 122.367 120.500 0.015 0.000 2.120 57 R HA -0.084 4.275 4.340 0.030 0.000 0.234 57 R C 1.719 178.050 176.300 0.051 0.000 1.123 57 R CA 2.249 58.342 56.100 -0.012 0.000 0.975 57 R CB -0.811 29.371 30.300 -0.197 0.000 0.866 57 R HN 0.236 nan 8.270 nan 0.000 0.446 58 T N -0.393 114.189 114.554 0.046 0.000 2.852 58 T HA 0.066 4.434 4.350 0.030 0.000 0.256 58 T C 2.190 176.847 174.700 -0.071 0.000 1.038 58 T CA 0.780 62.883 62.100 0.004 0.000 1.141 58 T CB -0.378 68.468 68.868 -0.035 0.000 0.869 58 T HN 0.172 nan 8.240 nan 0.000 0.439 59 I N 1.734 122.272 120.570 -0.052 0.000 2.151 59 I HA -0.257 3.932 4.170 0.030 0.000 0.243 59 I C 3.090 179.112 176.117 -0.159 0.000 1.080 59 I CA 1.714 62.931 61.300 -0.140 0.000 1.339 59 I CB -0.509 37.519 38.000 0.046 0.000 1.039 59 I HN 0.313 nan 8.210 nan 0.000 0.409 60 Q N -0.505 119.263 119.800 -0.055 0.000 2.124 60 Q HA -0.222 4.136 4.340 0.030 0.000 0.202 60 Q C 2.307 178.256 176.000 -0.085 0.000 0.977 60 Q CA 2.092 57.871 55.803 -0.040 0.000 0.850 60 Q CB -0.265 28.468 28.738 -0.010 0.000 0.901 60 Q HN 0.491 nan 8.270 nan 0.000 0.429 61 T N -0.276 114.227 114.554 -0.084 0.000 2.904 61 T HA -0.028 4.340 4.350 0.030 0.000 0.267 61 T C 1.739 176.347 174.700 -0.153 0.000 1.059 61 T CA 1.078 63.118 62.100 -0.099 0.000 1.137 61 T CB -0.067 68.807 68.868 0.010 0.000 0.879 61 T HN 0.341 nan 8.240 nan 0.000 0.467 62 A N 1.353 124.034 122.820 -0.231 0.000 1.929 62 A HA -0.010 4.328 4.320 0.030 0.000 0.216 62 A C 2.258 179.731 177.584 -0.184 0.000 1.176 62 A CA 1.321 53.161 52.037 -0.327 0.000 0.628 62 A CB -0.455 18.054 19.000 -0.818 0.000 0.816 62 A HN 0.565 nan 8.150 nan 0.000 0.444 63 E N 0.239 120.362 120.200 -0.128 0.000 2.097 63 E HA -0.227 4.142 4.350 0.030 0.000 0.196 63 E C 2.154 178.801 176.600 0.078 0.000 1.000 63 E CA 1.328 57.771 56.400 0.071 0.000 0.804 63 E CB -0.525 29.217 29.700 0.071 0.000 0.740 63 E HN 0.605 nan 8.360 nan 0.000 0.454 64 A N 0.914 123.742 122.820 0.014 0.000 2.178 64 A HA -0.080 4.258 4.320 0.030 0.000 0.218 64 A C 2.231 179.866 177.584 0.086 0.000 1.157 64 A CA 0.629 52.714 52.037 0.080 0.000 0.689 64 A CB -0.501 18.415 19.000 -0.140 0.000 0.787 64 A HN 0.137 nan 8.150 nan 0.000 0.465 65 L N -1.895 119.353 121.223 0.041 0.000 2.095 65 L HA 0.097 4.455 4.340 0.030 0.000 0.204 65 L C 2.144 179.049 176.870 0.058 0.000 1.080 65 L CA 0.989 55.850 54.840 0.035 0.000 0.759 65 L CB -0.444 41.631 42.059 0.027 0.000 0.914 65 L HN 0.556 nan 8.230 nan 0.000 0.439 66 G N -0.076 108.778 108.800 0.091 0.000 2.195 66 G HA2 -0.248 3.730 3.960 0.030 0.000 0.246 66 G HA3 -0.248 3.730 3.960 0.030 0.000 0.246 66 G C 0.325 175.271 174.900 0.076 0.000 0.984 66 G CA 0.168 45.315 45.100 0.078 0.000 0.633 66 G HN 0.285 nan 8.290 nan 0.000 0.525 67 V N -1.453 118.519 119.914 0.096 0.000 2.975 67 V HA 0.923 5.061 4.120 0.030 0.000 0.318 67 V C -1.446 174.727 176.094 0.132 0.000 1.077 67 V CA -1.949 60.403 62.300 0.087 0.000 1.000 67 V CB 1.432 33.294 31.823 0.065 0.000 1.066 67 V HN 0.199 nan 8.190 nan 0.000 0.452 68 P HA 0.365 nan 4.420 nan 0.000 0.272 68 P C -1.564 175.802 177.300 0.110 0.000 1.240 68 P CA 0.258 63.354 63.100 -0.007 0.000 0.791 68 P CB 0.359 32.042 31.700 -0.028 0.000 0.978 69 Y N -3.052 117.314 120.300 0.110 0.000 2.571 69 Y HA 0.613 5.181 4.550 0.029 0.000 0.341 69 Y C -0.797 175.213 175.900 0.182 0.000 1.076 69 Y CA -1.356 56.844 58.100 0.167 0.000 1.029 69 Y CB 1.045 39.596 38.460 0.151 0.000 1.308 69 Y HN 0.270 nan 8.280 nan 0.000 0.461 70 E N 1.727 122.193 120.200 0.443 0.000 2.191 70 E HA 0.380 4.748 4.350 0.030 0.000 0.274 70 E C -1.355 175.464 176.600 0.366 0.000 0.948 70 E CA -1.162 55.408 56.400 0.283 0.000 0.802 70 E CB 1.898 31.724 29.700 0.209 0.000 1.137 70 E HN 0.564 nan 8.360 nan 0.000 0.397 71 Q N 2.011 121.920 119.800 0.181 0.000 2.340 71 Q HA 0.258 4.616 4.340 0.030 0.000 0.259 71 Q C -1.316 174.607 176.000 -0.128 0.000 0.964 71 Q CA -0.486 55.381 55.803 0.106 0.000 0.900 71 Q CB 1.010 29.811 28.738 0.105 0.000 1.228 71 Q HN 0.385 nan 8.270 nan 0.000 0.449 72 W N 2.311 123.428 121.300 -0.305 0.000 2.478 72 W HA 0.315 4.996 4.660 0.035 0.000 0.318 72 W C 1.119 177.419 176.519 -0.364 0.000 1.062 72 W CA -0.793 56.358 57.345 -0.324 0.000 1.210 72 W CB 1.081 30.386 29.460 -0.259 0.000 1.325 72 W HN 0.601 nan 8.180 nan 0.000 0.496 73 K N 2.301 122.636 120.400 -0.109 0.000 2.097 73 K HA -0.103 4.236 4.320 0.030 0.000 0.205 73 K C 1.771 178.436 176.600 0.108 0.000 1.050 73 K CA 1.588 57.899 56.287 0.040 0.000 0.938 73 K CB -0.015 32.600 32.500 0.192 0.000 0.718 73 K HN 0.544 nan 8.250 nan 0.000 0.442 74 A N 1.019 123.928 122.820 0.150 0.000 2.225 74 A HA -0.029 4.310 4.320 0.030 0.000 0.215 74 A C 1.700 179.347 177.584 0.104 0.000 1.164 74 A CA 0.800 52.915 52.037 0.131 0.000 0.710 74 A CB -0.325 18.779 19.000 0.173 0.000 0.780 74 A HN 0.358 nan 8.150 nan 0.000 0.473 75 L N -0.364 120.934 121.223 0.126 0.000 2.607 75 L HA 0.094 4.452 4.340 0.030 0.000 0.228 75 L C 0.009 177.008 176.870 0.216 0.000 1.123 75 L CA -0.512 54.406 54.840 0.130 0.000 0.890 75 L CB -0.300 41.824 42.059 0.108 0.000 1.103 75 L HN 0.224 nan 8.230 nan 0.000 0.468 76 N N 1.395 120.185 118.700 0.149 0.000 2.441 76 N HA -0.028 4.730 4.740 0.030 0.000 0.251 76 N C 0.264 175.744 175.510 -0.050 0.000 1.242 76 N CA 0.201 53.299 53.050 0.081 0.000 0.898 76 N CB 0.555 39.069 38.487 0.046 0.000 1.100 76 N HN 0.047 nan 8.380 nan 0.000 0.443 77 E N 0.912 120.866 120.200 -0.409 0.000 2.425 77 E HA 0.088 4.456 4.350 0.030 0.000 0.258 77 E C 0.022 176.506 176.600 -0.195 0.000 1.151 77 E CA -0.318 55.855 56.400 -0.380 0.000 0.958 77 E CB 0.468 29.779 29.700 -0.647 0.000 0.968 77 E HN 0.476 nan 8.360 nan 0.000 0.451 78 I N 2.070 122.539 120.570 -0.169 0.000 2.815 78 I HA -0.077 4.111 4.170 0.030 0.000 0.291 78 I C -0.189 175.845 176.117 -0.139 0.000 1.209 78 I CA 0.403 61.593 61.300 -0.183 0.000 1.431 78 I CB 0.462 38.282 38.000 -0.300 0.000 1.351 78 I HN 0.508 nan 8.210 nan 0.000 0.585 79 D N 5.703 126.033 120.400 -0.116 0.000 2.347 79 D HA 0.334 4.992 4.640 0.030 0.000 0.235 79 D C 0.541 176.816 176.300 -0.041 0.000 1.149 79 D CA -0.041 53.911 54.000 -0.080 0.000 0.850 79 D CB 1.541 42.298 40.800 -0.072 0.000 1.061 79 D HN 0.570 nan 8.370 nan 0.000 0.487 80 A N 3.310 126.128 122.820 -0.002 0.000 2.238 80 A HA 0.424 4.763 4.320 0.030 0.000 0.208 80 A C 1.662 179.271 177.584 0.041 0.000 1.177 80 A CA 0.764 52.867 52.037 0.112 0.000 0.804 80 A CB -0.766 18.295 19.000 0.101 0.000 0.823 80 A HN 0.845 nan 8.150 nan 0.000 0.482 81 G N -0.560 108.227 108.800 -0.022 0.000 2.646 81 G HA2 -0.404 3.575 3.960 0.030 0.000 0.324 81 G HA3 -0.404 3.575 3.960 0.030 0.000 0.324 81 G C 1.277 176.121 174.900 -0.093 0.000 1.195 81 G CA 0.938 46.008 45.100 -0.050 0.000 0.976 81 G HN 0.740 nan 8.290 nan 0.000 0.546 82 V N 0.736 120.569 119.914 -0.135 0.000 2.490 82 V HA -0.182 3.957 4.120 0.030 0.000 0.250 82 V C 2.843 178.774 176.094 -0.271 0.000 1.061 82 V CA 2.559 64.745 62.300 -0.190 0.000 1.064 82 V CB -0.393 31.285 31.823 -0.242 0.000 0.670 82 V HN 0.783 nan 8.190 nan 0.000 0.461 83 C N -0.079 118.993 119.300 -0.380 0.000 2.573 83 C HA 0.150 4.628 4.460 0.030 0.000 0.273 83 C C 0.962 175.819 174.990 -0.222 0.000 1.346 83 C CA -0.958 57.816 59.018 -0.407 0.000 1.702 83 C CB -1.574 25.696 27.740 -0.783 0.000 1.751 83 C HN 0.448 nan 8.230 nan 0.000 0.583 84 E N 2.125 122.235 120.200 -0.149 0.000 2.452 84 E HA 0.098 4.467 4.350 0.030 0.000 0.261 84 E C 0.448 176.987 176.600 -0.102 0.000 0.987 84 E CA 0.902 57.240 56.400 -0.104 0.000 0.926 84 E CB 0.266 29.917 29.700 -0.082 0.000 0.934 84 E HN 0.632 nan 8.360 nan 0.000 0.452 88 Y N 0.645 120.977 120.300 0.053 0.000 2.242 88 Y HA 0.069 4.637 4.550 0.030 0.000 0.291 88 Y C 2.715 178.565 175.900 -0.082 0.000 1.137 88 Y CA 1.385 59.517 58.100 0.054 0.000 1.181 88 Y CB -0.360 38.178 38.460 0.129 0.000 0.989 88 Y HN 0.642 nan 8.280 nan 0.000 0.527 89 E N 0.403 120.647 120.200 0.073 0.000 2.077 89 E HA -0.245 4.123 4.350 0.030 0.000 0.193 89 E C 2.128 178.735 176.600 0.012 0.000 0.989 89 E CA 1.261 57.661 56.400 0.001 0.000 0.800 89 E CB -0.254 29.456 29.700 0.016 0.000 0.746 89 E HN 0.630 nan 8.360 nan 0.000 0.452 90 E N 0.447 120.675 120.200 0.046 0.000 2.077 90 E HA -0.158 4.211 4.350 0.030 0.000 0.193 90 E C 2.152 178.867 176.600 0.190 0.000 0.989 90 E CA 0.736 57.207 56.400 0.119 0.000 0.800 90 E CB -0.084 29.634 29.700 0.030 0.000 0.746 90 E HN 0.156 nan 8.360 nan 0.000 0.452 91 I N 0.791 121.436 120.570 0.125 0.000 2.353 91 I HA -0.230 3.958 4.170 0.030 0.000 0.248 91 I C 1.854 178.063 176.117 0.154 0.000 1.119 91 I CA 1.347 62.776 61.300 0.216 0.000 1.417 91 I CB -0.276 37.817 38.000 0.155 0.000 1.078 91 I HN 0.279 nan 8.210 nan 0.000 0.421 92 Q N 0.264 119.997 119.800 -0.112 0.000 2.124 92 Q HA -0.255 4.104 4.340 0.030 0.000 0.202 92 Q C 2.015 177.955 176.000 -0.101 0.000 0.977 92 Q CA 1.775 57.401 55.803 -0.294 0.000 0.850 92 Q CB -0.039 28.387 28.738 -0.520 0.000 0.901 92 Q HN 0.580 nan 8.270 nan 0.000 0.429 93 E N 0.080 120.243 120.200 -0.062 0.000 2.033 93 E HA -0.153 4.215 4.350 0.030 0.000 0.189 93 E C 1.646 178.093 176.600 -0.254 0.000 0.979 93 E CA 0.713 57.018 56.400 -0.158 0.000 0.802 93 E CB 0.152 29.731 29.700 -0.203 0.000 0.763 93 E HN 0.504 nan 8.360 nan 0.000 0.449 94 H N -2.005 116.977 119.070 -0.146 0.000 2.548 94 H HA 0.001 4.575 4.556 0.030 0.000 0.268 94 H C 0.024 174.955 175.328 -0.662 0.000 0.975 94 H CA 0.611 56.426 56.048 -0.387 0.000 1.195 94 H CB 0.462 29.947 29.762 -0.463 0.000 1.397 94 H HN 0.224 nan 8.280 nan 0.000 0.572 95 Y N 0.246 120.617 120.300 0.118 0.000 2.558 95 Y HA 0.192 4.761 4.550 0.031 0.000 0.316 95 Y C -1.843 174.146 175.900 0.148 0.000 0.967 95 Y CA -1.966 56.211 58.100 0.128 0.000 1.126 95 Y CB 0.979 39.519 38.460 0.133 0.000 1.155 95 Y HN 0.044 nan 8.280 nan 0.000 0.628 96 P HA -0.172 nan 4.420 nan 0.000 0.217 96 P C 0.473 177.887 177.300 0.190 0.000 1.150 96 P CA 1.691 64.876 63.100 0.142 0.000 0.832 96 P CB 0.607 32.335 31.700 0.047 0.000 0.787 97 E N 0.900 121.202 120.200 0.172 0.000 2.017 97 E HA -0.192 4.176 4.350 0.030 0.000 0.193 97 E C 2.105 178.800 176.600 0.159 0.000 0.997 97 E CA 1.197 57.685 56.400 0.146 0.000 0.804 97 E CB -1.133 28.651 29.700 0.140 0.000 0.757 97 E HN 0.317 nan 8.360 nan 0.000 0.448 98 E N 0.789 121.149 120.200 0.266 0.000 2.033 98 E HA -0.232 4.137 4.350 0.030 0.000 0.199 98 E C 2.131 178.820 176.600 0.149 0.000 1.011 98 E CA 1.113 57.688 56.400 0.291 0.000 0.815 98 E CB -0.902 29.138 29.700 0.567 0.000 0.755 98 E HN 0.294 nan 8.360 nan 0.000 0.451 99 F N 1.941 122.023 119.950 0.220 0.000 2.087 99 F HA -0.296 4.250 4.527 0.031 0.000 0.299 99 F C 2.468 178.268 175.800 -0.000 0.000 1.100 99 F CA 2.121 60.234 58.000 0.187 0.000 1.226 99 F CB -0.379 38.744 39.000 0.206 0.000 0.983 99 F HN 0.052 nan 8.300 nan 0.000 0.479 100 A N 0.255 123.176 122.820 0.168 0.000 1.902 100 A HA -0.157 4.181 4.320 0.030 0.000 0.217 100 A C 2.289 179.773 177.584 -0.166 0.000 1.181 100 A CA 1.804 53.859 52.037 0.029 0.000 0.623 100 A CB -1.178 17.869 19.000 0.078 0.000 0.818 100 A HN 0.502 nan 8.150 nan 0.000 0.443 101 L N -1.135 119.919 121.223 -0.282 0.000 2.083 101 L HA -0.158 4.201 4.340 0.030 0.000 0.209 101 L C 2.850 179.279 176.870 -0.735 0.000 1.083 101 L CA 1.322 55.881 54.840 -0.468 0.000 0.752 101 L CB -0.442 41.283 42.059 -0.555 0.000 0.899 101 L HN 0.420 nan 8.230 nan 0.000 0.433 102 R N 0.124 120.042 120.500 -0.970 0.000 2.092 102 R HA -0.183 4.176 4.340 0.030 0.000 0.231 102 R C 1.658 177.752 176.300 -0.343 0.000 1.119 102 R CA 1.510 57.205 56.100 -0.675 0.000 0.970 102 R CB -0.258 29.725 30.300 -0.529 0.000 0.864 102 R HN 0.325 nan 8.270 nan 0.000 0.440 103 D N 0.620 120.804 120.400 -0.360 0.000 2.269 103 D HA -0.134 4.524 4.640 0.030 0.000 0.208 103 D C 1.706 177.944 176.300 -0.104 0.000 0.963 103 D CA 0.967 54.833 54.000 -0.224 0.000 0.864 103 D CB 0.273 40.935 40.800 -0.231 0.000 0.936 103 D HN 0.447 nan 8.370 nan 0.000 0.505 104 Q N -0.425 119.306 119.800 -0.116 0.000 2.398 104 Q HA 0.050 4.408 4.340 0.030 0.000 0.204 104 Q C -0.107 175.887 176.000 -0.011 0.000 0.932 104 Q CA 0.662 56.432 55.803 -0.055 0.000 0.916 104 Q CB 0.469 29.175 28.738 -0.054 0.000 1.024 104 Q HN -0.143 nan 8.270 nan 0.000 0.504 105 D N -0.188 120.212 120.400 0.001 0.000 3.118 105 D HA 0.142 4.800 4.640 0.030 0.000 0.259 105 D C -0.121 176.240 176.300 0.103 0.000 1.292 105 D CA -0.169 53.873 54.000 0.071 0.000 0.784 105 D CB 0.168 41.021 40.800 0.088 0.000 1.413 105 D HN 0.130 nan 8.370 nan 0.000 0.583 106 K N 0.339 120.795 120.400 0.093 0.000 2.152 106 K HA -0.215 4.123 4.320 0.030 0.000 0.206 106 K C 1.441 178.117 176.600 0.126 0.000 1.048 106 K CA 1.129 57.457 56.287 0.069 0.000 0.933 106 K CB 0.012 32.503 32.500 -0.015 0.000 0.721 106 K HN 0.338 nan 8.250 nan 0.000 0.447 107 Y N 0.713 121.024 120.300 0.019 0.000 2.242 107 Y HA -0.105 4.463 4.550 0.031 0.000 0.291 107 Y C 1.696 177.657 175.900 0.101 0.000 1.137 107 Y CA 1.546 59.671 58.100 0.042 0.000 1.181 107 Y CB 0.230 38.693 38.460 0.006 0.000 0.989 107 Y HN -0.040 nan 8.280 nan 0.000 0.527 108 R N -2.024 118.510 120.500 0.057 0.000 2.282 108 R HA 0.004 4.362 4.340 0.030 0.000 0.195 108 R C -0.263 176.017 176.300 -0.034 0.000 0.909 108 R CA -0.193 55.887 56.100 -0.034 0.000 1.039 108 R CB -0.101 30.235 30.300 0.061 0.000 1.015 108 R HN 0.141 nan 8.270 nan 0.000 0.513 109 Y N 2.413 122.663 120.300 -0.084 0.000 2.511 109 Y HA 0.031 4.599 4.550 0.030 0.000 0.332 109 Y C -0.107 175.682 175.900 -0.185 0.000 1.177 109 Y CA 0.149 58.173 58.100 -0.127 0.000 1.422 109 Y CB 0.431 38.796 38.460 -0.158 0.000 1.271 109 Y HN -0.172 nan 8.280 nan 0.000 0.550 110 R N 4.946 124.836 120.500 -1.016 0.000 2.534 110 R HA 0.262 4.620 4.340 0.030 0.000 0.301 110 R C -1.373 174.394 176.300 -0.888 0.000 0.961 110 R CA -1.027 54.657 56.100 -0.693 0.000 0.871 110 R CB 1.344 31.395 30.300 -0.414 0.000 1.170 110 R HN 0.532 nan 8.270 nan 0.000 0.446 111 Y N 2.729 122.817 120.300 -0.353 0.000 2.357 111 Y HA 0.085 4.654 4.550 0.031 0.000 0.340 111 Y C -1.549 174.233 175.900 -0.196 0.000 1.260 111 Y CA -1.859 56.145 58.100 -0.160 0.000 1.425 111 Y CB 0.102 38.517 38.460 -0.074 0.000 1.326 111 Y HN 0.387 nan 8.280 nan 0.000 0.580 112 P HA -0.058 nan 4.420 nan 0.000 0.261 112 P C -0.540 176.741 177.300 -0.031 0.000 1.183 112 P CA 0.456 63.554 63.100 -0.004 0.000 0.761 112 P CB 0.330 32.042 31.700 0.019 0.000 0.785 113 K N -0.039 120.336 120.400 -0.041 0.000 3.391 113 K HA -0.133 4.205 4.320 0.030 0.000 0.307 113 K C 0.896 177.466 176.600 -0.051 0.000 1.304 113 K CA 1.038 57.300 56.287 -0.043 0.000 0.904 113 K CB -1.891 30.588 32.500 -0.035 0.000 1.293 113 K HN 0.755 nan 8.250 nan 0.000 0.470 114 G N 0.422 109.187 108.800 -0.058 0.000 2.887 114 G HA2 0.577 4.555 3.960 0.030 0.000 0.277 114 G HA3 0.577 4.555 3.960 0.030 0.000 0.277 114 G C -0.866 173.968 174.900 -0.110 0.000 1.346 114 G CA -0.663 44.401 45.100 -0.060 0.000 1.058 114 G HN 0.127 nan 8.290 nan 0.000 0.535 115 E N -0.801 119.324 120.200 -0.124 0.000 2.235 115 E HA 0.519 4.888 4.350 0.030 0.000 0.265 115 E C -0.329 176.144 176.600 -0.211 0.000 0.940 115 E CA -0.679 55.627 56.400 -0.157 0.000 0.819 115 E CB 1.980 31.593 29.700 -0.145 0.000 1.206 115 E HN 0.526 nan 8.360 nan 0.000 0.409 116 S N 0.013 115.580 115.700 -0.222 0.000 2.718 116 S HA 0.246 4.734 4.470 0.030 0.000 0.300 116 S C 0.438 174.875 174.600 -0.272 0.000 1.117 116 S CA -0.606 57.448 58.200 -0.243 0.000 1.002 116 S CB 0.452 63.508 63.200 -0.240 0.000 1.092 116 S HN 0.541 nan 8.310 nan 0.000 0.542 117 Y N 0.600 120.713 120.300 -0.312 0.000 2.181 117 Y HA -0.112 4.456 4.550 0.029 0.000 0.288 117 Y C 2.738 178.366 175.900 -0.452 0.000 1.146 117 Y CA 2.079 60.003 58.100 -0.293 0.000 1.164 117 Y CB -0.301 38.027 38.460 -0.220 0.000 0.982 117 Y HN 0.937 nan 8.280 nan 0.000 0.515 118 E N 0.218 119.980 120.200 -0.730 0.000 2.097 118 E HA -0.262 4.107 4.350 0.030 0.000 0.196 118 E C 1.530 178.008 176.600 -0.204 0.000 1.000 118 E CA 1.773 57.786 56.400 -0.646 0.000 0.804 118 E CB -0.060 29.270 29.700 -0.616 0.000 0.740 118 E HN 0.425 nan 8.360 nan 0.000 0.454 119 D N 0.478 120.766 120.400 -0.188 0.000 2.097 119 D HA -0.171 4.487 4.640 0.030 0.000 0.195 119 D C 2.007 178.262 176.300 -0.076 0.000 0.989 119 D CA 0.694 54.628 54.000 -0.110 0.000 0.827 119 D CB -0.420 40.309 40.800 -0.118 0.000 0.966 119 D HN 0.199 nan 8.370 nan 0.000 0.456 120 L N 0.970 122.135 121.223 -0.096 0.000 2.042 120 L HA -0.144 4.214 4.340 0.030 0.000 0.210 120 L C 2.270 179.143 176.870 0.004 0.000 1.076 120 L CA 1.337 56.142 54.840 -0.057 0.000 0.749 120 L CB -0.702 41.294 42.059 -0.106 0.000 0.893 120 L HN -0.118 nan 8.230 nan 0.000 0.432 121 V N -0.200 119.739 119.914 0.041 0.000 2.392 121 V HA -0.334 3.804 4.120 0.030 0.000 0.249 121 V C 2.634 178.755 176.094 0.046 0.000 1.059 121 V CA 1.895 64.249 62.300 0.089 0.000 1.051 121 V CB -0.652 31.287 31.823 0.193 0.000 0.658 121 V HN 0.691 nan 8.190 nan 0.000 0.455 122 Q N 1.610 121.427 119.800 0.027 0.000 2.046 122 Q HA -0.228 4.130 4.340 0.030 0.000 0.200 122 Q C 2.219 178.224 176.000 0.008 0.000 0.975 122 Q CA 2.211 58.023 55.803 0.016 0.000 0.836 122 Q CB -0.473 28.268 28.738 0.006 0.000 0.896 122 Q HN 0.733 nan 8.270 nan 0.000 0.428 123 R N -0.264 120.238 120.500 0.005 0.000 2.280 123 R HA 0.046 4.404 4.340 0.030 0.000 0.207 123 R C 1.435 177.750 176.300 0.024 0.000 1.043 123 R CA 0.963 57.071 56.100 0.014 0.000 1.006 123 R CB -0.283 30.023 30.300 0.012 0.000 0.885 123 R HN 0.329 nan 8.270 nan 0.000 0.467 124 L N 1.001 122.230 121.223 0.009 0.000 2.591 124 L HA 0.078 4.436 4.340 0.030 0.000 0.228 124 L C 1.652 178.496 176.870 -0.043 0.000 1.133 124 L CA 0.077 54.912 54.840 -0.009 0.000 0.880 124 L CB -0.063 41.993 42.059 -0.005 0.000 1.033 124 L HN 0.183 nan 8.230 nan 0.000 0.450 125 E N 1.023 121.203 120.200 -0.033 0.000 2.049 125 E HA -0.208 4.160 4.350 0.030 0.000 0.198 125 E C -0.466 176.109 176.600 -0.042 0.000 1.007 125 E CA 1.520 57.884 56.400 -0.060 0.000 0.809 125 E CB -1.545 28.139 29.700 -0.027 0.000 0.749 125 E HN 0.471 nan 8.360 nan 0.000 0.450 126 P HA -0.039 nan 4.420 nan 0.000 0.223 126 P C 1.756 179.108 177.300 0.087 0.000 1.151 126 P CA 0.805 63.956 63.100 0.084 0.000 0.787 126 P CB 0.041 31.826 31.700 0.141 0.000 0.788 127 V N 0.272 120.164 119.914 -0.036 0.000 2.453 127 V HA -0.119 4.019 4.120 0.030 0.000 0.247 127 V C 2.046 178.095 176.094 -0.075 0.000 1.048 127 V CA 0.950 63.081 62.300 -0.282 0.000 1.049 127 V CB -0.590 31.030 31.823 -0.338 0.000 0.672 127 V HN -0.009 nan 8.190 nan 0.000 0.457 131 L N 2.076 123.535 121.223 0.393 0.000 2.021 131 L HA -0.107 4.251 4.340 0.030 0.000 0.215 131 L C 2.103 179.108 176.870 0.224 0.000 1.074 131 L CA 2.454 57.447 54.840 0.256 0.000 0.760 131 L CB -0.677 41.574 42.059 0.320 0.000 0.889 131 L HN 0.279 nan 8.230 nan 0.000 0.433 132 E N 0.022 120.375 120.200 0.255 0.000 2.265 132 E HA -0.178 4.190 4.350 0.030 0.000 0.196 132 E C 1.585 178.283 176.600 0.164 0.000 0.996 132 E CA 0.794 57.336 56.400 0.238 0.000 0.832 132 E CB 0.010 29.831 29.700 0.203 0.000 0.756 132 E HN 0.588 nan 8.360 nan 0.000 0.491 133 R N -0.844 119.749 120.500 0.155 0.000 2.652 133 R HA 0.331 4.689 4.340 0.030 0.000 0.372 133 R C 0.127 176.503 176.300 0.126 0.000 1.104 133 R CA -0.377 55.800 56.100 0.127 0.000 1.072 133 R CB 0.345 30.718 30.300 0.122 0.000 1.367 133 R HN -0.102 nan 8.270 nan 0.000 0.577 134 Q N 0.147 120.017 119.800 0.116 0.000 2.572 134 Q HA 0.340 4.698 4.340 0.030 0.000 0.284 134 Q C -0.284 175.739 176.000 0.038 0.000 1.091 134 Q CA -0.654 55.207 55.803 0.096 0.000 0.840 134 Q CB 1.773 30.576 28.738 0.108 0.000 1.433 134 Q HN 0.066 nan 8.270 nan 0.000 0.471 135 E N -0.138 120.072 120.200 0.018 0.000 3.349 135 E HA 0.272 4.640 4.350 0.030 0.000 0.412 135 E C -0.429 176.147 176.600 -0.040 0.000 0.363 135 E CA -0.270 56.127 56.400 -0.005 0.000 2.411 135 E CB -0.174 29.531 29.700 0.008 0.000 2.217 135 E HN 0.524 nan 8.360 nan 0.000 0.453 136 N N 1.106 119.790 118.700 -0.026 0.000 2.468 136 N HA 0.137 4.895 4.740 0.030 0.000 0.265 136 N C -0.598 174.865 175.510 -0.078 0.000 1.199 136 N CA 0.218 53.258 53.050 -0.017 0.000 0.928 136 N CB 0.989 39.495 38.487 0.031 0.000 1.059 136 N HN -0.003 nan 8.380 nan 0.000 0.467 137 V N 2.484 122.323 119.914 -0.125 0.000 2.841 137 V HA 0.369 4.507 4.120 0.030 0.000 0.310 137 V C -0.537 175.455 176.094 -0.171 0.000 1.090 137 V CA -0.964 61.151 62.300 -0.308 0.000 0.930 137 V CB 2.287 33.706 31.823 -0.675 0.000 1.014 137 V HN 0.421 nan 8.190 nan 0.000 0.425 138 L N 5.567 126.671 121.223 -0.198 0.000 2.319 138 L HA 0.740 5.099 4.340 0.030 0.000 0.281 138 L C -0.753 176.052 176.870 -0.109 0.000 1.005 138 L CA -0.052 54.751 54.840 -0.062 0.000 0.828 138 L CB 1.669 43.693 42.059 -0.058 0.000 1.227 138 L HN 0.436 nan 8.230 nan 0.000 0.415 139 V N 7.130 127.011 119.914 -0.055 0.000 2.328 139 V HA 0.401 4.540 4.120 0.030 0.000 0.278 139 V C 0.266 176.378 176.094 0.029 0.000 1.021 139 V CA -0.293 62.009 62.300 0.004 0.000 0.838 139 V CB 1.048 32.877 31.823 0.011 0.000 0.999 139 V HN 0.622 nan 8.190 nan 0.000 0.447 140 I N 6.088 126.677 120.570 0.032 0.000 2.287 140 I HA 0.346 4.534 4.170 0.030 0.000 0.290 140 I C 0.709 176.797 176.117 -0.049 0.000 1.069 140 I CA -0.077 61.219 61.300 -0.006 0.000 1.237 140 I CB 0.346 38.336 38.000 -0.017 0.000 1.418 140 I HN 0.878 nan 8.210 nan 0.000 0.481 141 C N 4.206 123.452 119.300 -0.091 0.000 4.212 141 C HA 0.647 5.125 4.460 0.030 0.000 0.235 141 C C 0.109 174.878 174.990 -0.367 0.000 3.607 141 C CA -0.546 58.373 59.018 -0.164 0.000 1.820 141 C CB 1.471 29.223 27.740 0.021 0.000 4.340 141 C HN 0.576 nan 8.230 nan 0.000 0.498 142 H N -0.467 118.671 119.070 0.114 0.000 2.894 142 H HA 0.342 4.916 4.556 0.030 0.000 0.368 142 H C 0.309 175.685 175.328 0.081 0.000 1.181 142 H CA -0.172 55.960 56.048 0.139 0.000 1.146 142 H CB 1.631 31.486 29.762 0.155 0.000 1.839 142 H HN 0.749 nan 8.280 nan 0.000 0.557 143 Q N 1.058 120.986 119.800 0.214 0.000 2.077 143 Q HA -0.177 4.182 4.340 0.030 0.000 0.206 143 Q C 1.786 177.882 176.000 0.159 0.000 0.989 143 Q CA 2.195 58.083 55.803 0.141 0.000 0.853 143 Q CB 0.025 28.842 28.738 0.131 0.000 0.907 143 Q HN 0.729 nan 8.270 nan 0.000 0.418 144 A N -0.049 122.860 122.820 0.147 0.000 1.872 144 A HA 0.018 4.357 4.320 0.030 0.000 0.214 144 A C 1.334 179.007 177.584 0.149 0.000 1.187 144 A CA 0.703 52.815 52.037 0.124 0.000 0.614 144 A CB -0.553 18.353 19.000 -0.158 0.000 0.826 144 A HN 0.241 nan 8.150 nan 0.000 0.442 148 C N 1.617 121.040 119.300 0.206 0.000 2.446 148 C HA 0.066 4.544 4.460 0.030 0.000 0.277 148 C C 2.429 177.519 174.990 0.167 0.000 1.275 148 C CA 0.747 59.884 59.018 0.198 0.000 1.727 148 C CB -0.799 27.058 27.740 0.195 0.000 2.010 148 C HN 0.335 nan 8.230 nan 0.000 0.486 149 L N -0.025 121.299 121.223 0.169 0.000 2.056 149 L HA -0.123 4.235 4.340 0.030 0.000 0.207 149 L C 2.517 179.568 176.870 0.301 0.000 1.078 149 L CA 0.976 55.944 54.840 0.213 0.000 0.749 149 L CB -0.682 41.515 42.059 0.230 0.000 0.901 149 L HN 0.276 nan 8.230 nan 0.000 0.433 150 L N 0.137 121.503 121.223 0.238 0.000 2.093 150 L HA -0.116 4.242 4.340 0.030 0.000 0.208 150 L C 2.619 179.582 176.870 0.156 0.000 1.085 150 L CA 1.850 56.817 54.840 0.211 0.000 0.755 150 L CB -0.665 41.474 42.059 0.133 0.000 0.904 150 L HN 0.150 nan 8.230 nan 0.000 0.435 151 A N -1.470 121.424 122.820 0.123 0.000 1.902 151 A HA -0.281 4.058 4.320 0.030 0.000 0.217 151 A C 2.267 179.871 177.584 0.034 0.000 1.181 151 A CA 1.753 53.832 52.037 0.069 0.000 0.623 151 A CB -1.090 17.950 19.000 0.067 0.000 0.818 151 A HN 0.597 nan 8.150 nan 0.000 0.443 152 Y N -0.410 119.860 120.300 -0.051 0.000 2.089 152 Y HA -0.225 4.353 4.550 0.046 0.000 0.282 152 Y C 1.912 177.694 175.900 -0.197 0.000 1.139 152 Y CA 2.068 60.062 58.100 -0.175 0.000 1.123 152 Y CB -0.639 37.622 38.460 -0.333 0.000 0.980 152 Y HN 0.245 nan 8.280 nan 0.000 0.493 153 F N 0.072 119.951 119.950 -0.117 0.000 2.269 153 F HA -0.116 4.404 4.527 -0.012 0.000 0.301 153 F C 1.750 177.445 175.800 -0.174 0.000 1.082 153 F CA 1.168 59.056 58.000 -0.187 0.000 1.360 153 F CB -0.423 38.583 39.000 0.010 0.000 1.041 153 F HN 0.063 nan 8.300 nan 0.000 0.512 154 L N -0.422 120.821 121.223 0.034 0.000 2.700 154 L HA 0.120 4.479 4.340 0.030 0.000 0.234 154 L C -0.174 176.671 176.870 -0.041 0.000 1.156 154 L CA -0.129 54.715 54.840 0.006 0.000 0.946 154 L CB -0.678 41.400 42.059 0.031 0.000 1.216 154 L HN 0.039 nan 8.230 nan 0.000 0.493 155 D N 2.011 122.345 120.400 -0.109 0.000 3.003 155 D HA -0.181 4.477 4.640 0.030 0.000 0.223 155 D C -0.243 176.023 176.300 -0.057 0.000 1.204 155 D CA 0.760 54.698 54.000 -0.104 0.000 0.828 155 D CB 0.080 40.831 40.800 -0.082 0.000 0.918 155 D HN 0.004 nan 8.370 nan 0.000 0.401 156 K N 1.175 121.546 120.400 -0.049 0.000 2.207 156 K HA 0.494 4.832 4.320 0.030 0.000 0.255 156 K C 0.419 176.984 176.600 -0.059 0.000 0.941 156 K CA -0.721 55.544 56.287 -0.038 0.000 0.825 156 K CB 1.705 34.194 32.500 -0.017 0.000 1.119 156 K HN 0.351 nan 8.250 nan 0.000 0.430 157 S N -0.105 115.552 115.700 -0.071 0.000 2.600 157 S HA 0.004 4.492 4.470 0.030 0.000 0.265 157 S C 1.233 175.731 174.600 -0.170 0.000 1.325 157 S CA -0.053 58.081 58.200 -0.110 0.000 1.002 157 S CB 0.691 63.833 63.200 -0.098 0.000 0.921 157 S HN 0.571 nan 8.310 nan 0.000 0.554 158 S N -0.063 115.455 115.700 -0.303 0.000 2.507 158 S HA -0.089 4.400 4.470 0.030 0.000 0.235 158 S C 0.740 175.126 174.600 -0.356 0.000 0.988 158 S CA 0.736 58.583 58.200 -0.589 0.000 0.944 158 S CB -0.513 61.927 63.200 -1.266 0.000 0.762 158 S HN 0.750 nan 8.310 nan 0.000 0.526 159 D N 1.980 122.271 120.400 -0.181 0.000 2.183 159 D HA -0.000 4.658 4.640 0.030 0.000 0.205 159 D C 1.886 178.199 176.300 0.022 0.000 0.962 159 D CA 0.980 54.945 54.000 -0.059 0.000 0.849 159 D CB -0.216 40.544 40.800 -0.067 0.000 0.978 159 D HN 0.622 nan 8.370 nan 0.000 0.488 160 E N 0.706 120.899 120.200 -0.012 0.000 2.158 160 E HA -0.042 4.326 4.350 0.030 0.000 0.191 160 E C 2.215 178.851 176.600 0.061 0.000 0.982 160 E CA -0.112 56.311 56.400 0.038 0.000 0.823 160 E CB 0.054 29.751 29.700 -0.005 0.000 0.766 160 E HN 0.120 nan 8.360 nan 0.000 0.468 161 L N 1.631 122.840 121.223 -0.023 0.000 1.991 161 L HA -0.206 4.153 4.340 0.030 0.000 0.221 161 L C -0.842 175.897 176.870 -0.218 0.000 1.079 161 L CA 2.108 56.905 54.840 -0.071 0.000 0.778 161 L CB -0.711 41.319 42.059 -0.049 0.000 0.893 161 L HN 0.091 nan 8.230 nan 0.000 0.437 162 P HA -0.118 nan 4.420 nan 0.000 0.226 162 P C 0.222 177.072 177.300 -0.749 0.000 1.153 162 P CA 1.373 63.917 63.100 -0.926 0.000 0.777 162 P CB -0.046 30.986 31.700 -1.112 0.000 0.794 163 Y N -2.405 117.811 120.300 -0.139 0.000 2.458 163 Y HA 0.183 4.751 4.550 0.029 0.000 0.256 163 Y C 0.798 176.674 175.900 -0.040 0.000 1.159 163 Y CA -0.862 57.195 58.100 -0.072 0.000 1.261 163 Y CB -0.338 38.080 38.460 -0.071 0.000 1.119 163 Y HN -0.193 nan 8.280 nan 0.000 0.524 164 L N 1.927 123.176 121.223 0.043 0.000 2.540 164 L HA -0.077 4.281 4.340 0.030 0.000 0.276 164 L C 0.699 177.592 176.870 0.040 0.000 1.212 164 L CA -0.118 54.749 54.840 0.044 0.000 0.893 164 L CB 0.065 42.147 42.059 0.038 0.000 1.138 164 L HN 0.167 nan 8.230 nan 0.000 0.491 165 K N 3.275 123.696 120.400 0.036 0.000 2.366 165 K HA -0.001 4.337 4.320 0.030 0.000 0.279 165 K C -0.637 175.977 176.600 0.023 0.000 1.098 165 K CA 0.234 56.535 56.287 0.024 0.000 1.087 165 K CB -0.152 32.355 32.500 0.012 0.000 0.901 165 K HN 0.666 nan 8.250 nan 0.000 0.463 166 C N 7.315 126.629 119.300 0.023 0.000 3.359 166 C HA 0.296 4.774 4.460 0.030 0.000 0.194 166 C C -2.286 172.705 174.990 0.002 0.000 1.659 166 C CA -1.547 57.484 59.018 0.021 0.000 1.338 166 C CB -0.293 27.474 27.740 0.045 0.000 2.109 166 C HN 0.790 nan 8.230 nan 0.000 0.518 167 P HA 0.156 nan 4.420 nan 0.000 0.272 167 P C -0.143 177.117 177.300 -0.066 0.000 1.254 167 P CA -0.299 62.779 63.100 -0.037 0.000 0.795 167 P CB 0.526 32.200 31.700 -0.044 0.000 1.022 168 L N 0.714 121.867 121.223 -0.116 0.000 2.399 168 L HA 0.236 4.594 4.340 0.030 0.000 0.266 168 L C 0.866 177.646 176.870 -0.151 0.000 1.114 168 L CA -0.069 54.632 54.840 -0.232 0.000 0.804 168 L CB -1.080 40.755 42.059 -0.372 0.000 1.146 168 L HN 0.586 nan 8.230 nan 0.000 0.451 169 H N -0.669 118.094 119.070 -0.512 0.000 2.861 169 H HA -0.156 4.417 4.556 0.030 0.000 0.289 169 H C -0.233 175.040 175.328 -0.093 0.000 1.176 169 H CA 0.567 56.241 56.048 -0.624 0.000 1.146 169 H CB -1.506 28.042 29.762 -0.358 0.000 1.330 169 H HN 0.637 nan 8.280 nan 0.000 0.379 170 T N -1.882 112.718 114.554 0.077 0.000 2.841 170 T HA 0.591 4.960 4.350 0.030 0.000 0.285 170 T C -0.012 174.715 174.700 0.044 0.000 0.991 170 T CA -0.853 61.322 62.100 0.124 0.000 0.966 170 T CB 2.369 71.327 68.868 0.149 0.000 0.962 170 T HN 0.079 nan 8.240 nan 0.000 0.438 171 V N 5.011 124.917 119.914 -0.014 0.000 2.407 171 V HA 0.384 4.523 4.120 0.030 0.000 0.278 171 V C -0.129 175.959 176.094 -0.011 0.000 1.037 171 V CA -0.967 61.318 62.300 -0.025 0.000 0.900 171 V CB 1.228 32.940 31.823 -0.185 0.000 0.983 171 V HN 0.786 nan 8.190 nan 0.000 0.459 172 L N 5.375 126.608 121.223 0.017 0.000 2.265 172 L HA 0.452 4.810 4.340 0.030 0.000 0.289 172 L C 0.196 177.031 176.870 -0.058 0.000 1.033 172 L CA -0.014 54.819 54.840 -0.012 0.000 0.814 172 L CB 1.264 43.317 42.059 -0.009 0.000 1.203 172 L HN 0.670 nan 8.230 nan 0.000 0.423 173 K N 5.535 125.877 120.400 -0.097 0.000 2.264 173 K HA 0.500 4.838 4.320 0.030 0.000 0.277 173 K C -1.060 175.370 176.600 -0.284 0.000 1.067 173 K CA -0.472 55.634 56.287 -0.302 0.000 0.900 173 K CB 0.610 32.996 32.500 -0.190 0.000 1.124 173 K HN 0.523 nan 8.250 nan 0.000 0.469 174 L N 3.838 124.840 121.223 -0.367 0.000 2.317 174 L HA 0.401 4.759 4.340 0.030 0.000 0.281 174 L C 0.074 176.739 176.870 -0.343 0.000 1.024 174 L CA -0.875 53.776 54.840 -0.315 0.000 0.810 174 L CB 1.841 43.669 42.059 -0.384 0.000 1.240 174 L HN 0.678 nan 8.230 nan 0.000 0.427 175 T N 0.255 114.660 114.554 -0.248 0.000 2.991 175 T HA 0.457 4.826 4.350 0.030 0.000 0.347 175 T C -2.612 171.989 174.700 -0.164 0.000 1.122 175 T CA -2.177 59.798 62.100 -0.208 0.000 1.062 175 T CB 1.164 69.937 68.868 -0.160 0.000 1.043 175 T HN 0.158 nan 8.240 nan 0.000 0.491 176 P HA 0.325 nan 4.420 nan 0.000 0.268 176 P C -0.205 177.054 177.300 -0.067 0.000 1.208 176 P CA -0.379 62.678 63.100 -0.073 0.000 0.777 176 P CB 0.881 32.575 31.700 -0.010 0.000 0.875 177 V N 1.649 121.522 119.914 -0.068 0.000 3.149 177 V HA 0.580 4.718 4.120 0.030 0.000 0.310 177 V C 1.248 177.304 176.094 -0.063 0.000 1.353 177 V CA 0.079 62.323 62.300 -0.094 0.000 1.040 177 V CB 1.015 32.736 31.823 -0.172 0.000 1.136 177 V HN 0.471 nan 8.190 nan 0.000 0.477 178 A N -0.432 122.345 122.820 -0.071 0.000 1.877 178 A HA -0.113 4.225 4.320 0.030 0.000 0.216 178 A C 1.590 179.229 177.584 0.093 0.000 1.186 178 A CA 2.733 54.783 52.037 0.022 0.000 0.620 178 A CB -0.610 18.432 19.000 0.070 0.000 0.822 178 A HN 1.222 nan 8.150 nan 0.000 0.443 179 Y N -3.400 116.902 120.300 0.003 0.000 2.736 179 Y HA 0.572 5.134 4.550 0.021 0.000 0.272 179 Y C 1.542 177.433 175.900 -0.014 0.000 1.118 179 Y CA -0.214 57.883 58.100 -0.006 0.000 1.248 179 Y CB -0.644 37.810 38.460 -0.011 0.000 1.437 179 Y HN 0.183 nan 8.280 nan 0.000 0.481 180 G N 0.373 108.979 108.800 -0.323 0.000 3.022 180 G HA2 0.406 4.384 3.960 0.030 0.000 0.157 180 G HA3 0.406 4.384 3.960 0.030 0.000 0.157 180 G C -1.103 173.730 174.900 -0.113 0.000 1.468 180 G CA 0.006 45.015 45.100 -0.151 0.000 1.058 180 G HN 0.469 nan 8.290 nan 0.000 0.581 181 C N -0.619 118.619 119.300 -0.103 0.000 3.046 181 C HA 0.594 5.072 4.460 0.030 0.000 0.388 181 C C -0.124 174.811 174.990 -0.092 0.000 1.041 181 C CA -0.949 58.023 59.018 -0.077 0.000 1.241 181 C CB 0.259 28.000 27.740 0.002 0.000 1.638 181 C HN 0.752 nan 8.230 nan 0.000 0.539 182 R N 2.832 123.266 120.500 -0.110 0.000 2.615 182 R HA 0.732 5.090 4.340 0.030 0.000 0.270 182 R C -0.823 175.421 176.300 -0.094 0.000 1.081 182 R CA -0.372 55.670 56.100 -0.096 0.000 1.154 182 R CB 0.997 31.239 30.300 -0.098 0.000 1.063 182 R HN 0.545 nan 8.270 nan 0.000 0.519 183 V N 0.758 120.630 119.914 -0.070 0.000 2.841 183 V HA 0.367 4.505 4.120 0.030 0.000 0.310 183 V C -0.691 175.376 176.094 -0.045 0.000 1.090 183 V CA -0.807 61.456 62.300 -0.062 0.000 0.930 183 V CB 1.959 33.761 31.823 -0.036 0.000 1.014 183 V HN 0.787 nan 8.190 nan 0.000 0.425 184 E N 1.538 121.713 120.200 -0.042 0.000 2.308 184 E HA 0.570 4.939 4.350 0.030 0.000 0.275 184 E C -1.487 175.111 176.600 -0.004 0.000 0.890 184 E CA -0.327 56.065 56.400 -0.012 0.000 0.754 184 E CB 2.205 31.906 29.700 0.002 0.000 1.207 184 E HN 0.671 nan 8.360 nan 0.000 0.426 185 S N 4.429 120.133 115.700 0.007 0.000 2.474 185 S HA 0.524 5.012 4.470 0.030 0.000 0.321 185 S C -0.982 173.627 174.600 0.015 0.000 1.080 185 S CA -0.577 57.628 58.200 0.009 0.000 1.106 185 S CB 0.175 63.382 63.200 0.012 0.000 0.984 185 S HN 0.402 nan 8.310 nan 0.000 0.464 186 I N 5.729 126.283 120.570 -0.027 0.000 2.355 186 I HA 0.322 4.511 4.170 0.030 0.000 0.288 186 I C -0.735 175.367 176.117 -0.026 0.000 0.999 186 I CA -0.594 60.661 61.300 -0.075 0.000 1.163 186 I CB 1.055 38.864 38.000 -0.319 0.000 1.316 186 I HN 0.608 nan 8.210 nan 0.000 0.454 187 Y N 7.307 127.567 120.300 -0.066 0.000 2.383 187 Y HA 0.484 5.051 4.550 0.029 0.000 0.344 187 Y C -0.663 175.235 175.900 -0.004 0.000 0.986 187 Y CA -1.019 57.067 58.100 -0.022 0.000 1.175 187 Y CB 0.769 39.230 38.460 0.001 0.000 1.152 187 Y HN 0.358 nan 8.280 nan 0.000 0.511 188 L N 6.854 127.794 121.223 -0.471 0.000 2.358 188 L HA 0.180 4.538 4.340 0.030 0.000 0.274 188 L C -0.095 176.393 176.870 -0.637 0.000 1.136 188 L CA -0.347 54.261 54.840 -0.387 0.000 0.970 188 L CB -0.639 41.345 42.059 -0.126 0.000 1.314 188 L HN 0.602 nan 8.230 nan 0.000 0.427 189 N N 1.968 120.268 118.700 -0.666 0.000 2.438 189 N HA 0.344 5.103 4.740 0.030 0.000 0.267 189 N C -0.539 174.896 175.510 -0.124 0.000 1.222 189 N CA 0.320 53.120 53.050 -0.416 0.000 0.930 189 N CB 0.649 39.081 38.487 -0.091 0.000 1.083 189 N HN 0.300 nan 8.380 nan 0.000 0.476 190 V N 0.000 119.903 119.914 -0.018 0.000 2.409 190 V HA 0.000 4.138 4.120 0.030 0.000 0.244 190 V CA 0.000 62.322 62.300 0.037 0.000 1.235 190 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 190 V HN 0.000 nan 8.190 nan 0.000 0.556