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 1nxm_1_B DATA FIRST_RESID 4 DATA SEQUENCE NFFGKTLAAR PVEAIPGMLE FDIPVHGDNR GWFKENFQKE KMLPLGFPES DATA SEQUENCE FFAEGKLQNN VSFSRKNVLR GLHAEPWDKY ISVADGGKVL GTWVDLREGE DATA SEQUENCE TFGNTYQTVI DASKSIFVPR GVANGFQVLS DFVAYSYLVN DYWALELKPK DATA SEQUENCE YAFVNYADPS LDIKWENLEE AEVSEADENH PFLKDVKPLR KEDL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.526 175.510 0.027 0.000 1.280 4 N CA 0.000 53.089 53.050 0.064 0.000 0.885 4 N CB 0.000 38.535 38.487 0.080 0.000 1.341 5 F N 0.944 120.790 119.950 -0.173 0.000 2.219 5 F HA 0.410 4.928 4.527 -0.016 0.000 0.294 5 F C 0.042 175.524 175.800 -0.529 0.000 1.086 5 F CA 0.848 58.594 58.000 -0.424 0.000 1.330 5 F CB 0.244 38.850 39.000 -0.656 0.000 1.047 5 F HN 0.398 nan 8.300 nan 0.000 0.495 6 F N 0.230 120.204 119.950 0.041 0.000 2.397 6 F HA 0.477 4.995 4.527 -0.015 0.000 0.331 6 F C 1.305 177.064 175.800 -0.067 0.000 1.090 6 F CA -0.091 57.872 58.000 -0.061 0.000 1.065 6 F CB 1.150 40.205 39.000 0.093 0.000 1.184 6 F HN 0.099 nan 8.300 nan 0.000 0.499 7 G N 1.383 110.236 108.800 0.087 0.000 2.143 7 G HA2 -0.279 3.673 3.960 -0.014 0.000 0.248 7 G HA3 -0.279 3.673 3.960 -0.014 0.000 0.248 7 G C 0.075 174.996 174.900 0.034 0.000 0.991 7 G CA -0.405 44.754 45.100 0.099 0.000 0.689 7 G HN 0.549 nan 8.290 nan 0.000 0.522 8 K N 0.554 120.925 120.400 -0.049 0.000 2.258 8 K HA 0.406 4.717 4.320 -0.014 0.000 0.264 8 K C 0.648 177.238 176.600 -0.016 0.000 1.007 8 K CA 0.091 56.355 56.287 -0.038 0.000 0.941 8 K CB 0.454 32.906 32.500 -0.081 0.000 0.966 8 K HN 0.120 nan 8.250 nan 0.000 0.480 9 T N 2.284 116.842 114.554 0.006 0.000 2.884 9 T HA 0.067 4.409 4.350 -0.014 0.000 0.298 9 T C -0.075 174.633 174.700 0.014 0.000 0.998 9 T CA -0.575 61.537 62.100 0.019 0.000 1.124 9 T CB 0.398 69.279 68.868 0.022 0.000 0.931 9 T HN 0.256 nan 8.240 nan 0.000 0.531 10 L N 3.734 124.971 121.223 0.023 0.000 2.534 10 L HA 0.464 4.796 4.340 -0.014 0.000 0.271 10 L C 0.018 176.927 176.870 0.063 0.000 1.178 10 L CA 0.491 55.354 54.840 0.039 0.000 0.907 10 L CB -0.978 41.095 42.059 0.023 0.000 1.164 10 L HN 0.822 nan 8.230 nan 0.000 0.482 11 A N 4.307 127.188 122.820 0.102 0.000 2.606 11 A HA 0.936 5.247 4.320 -0.014 0.000 0.293 11 A C -1.422 176.200 177.584 0.063 0.000 1.082 11 A CA -0.187 51.890 52.037 0.067 0.000 0.685 11 A CB 1.283 20.293 19.000 0.017 0.000 1.284 11 A HN 1.171 nan 8.150 nan 0.000 0.408 12 A N 0.927 123.703 122.820 -0.073 0.000 2.371 12 A HA 0.849 5.161 4.320 -0.014 0.000 0.311 12 A C -0.454 176.966 177.584 -0.273 0.000 1.068 12 A CA -0.605 51.209 52.037 -0.370 0.000 0.744 12 A CB 1.131 19.872 19.000 -0.433 0.000 1.239 12 A HN 0.763 nan 8.150 nan 0.000 0.435 13 R N 2.475 122.779 120.500 -0.326 0.000 2.513 13 R HA 0.507 4.839 4.340 -0.014 0.000 0.301 13 R C -2.862 173.275 176.300 -0.272 0.000 0.968 13 R CA -1.843 54.118 56.100 -0.230 0.000 0.872 13 R CB 2.305 32.506 30.300 -0.166 0.000 1.177 13 R HN 0.517 nan 8.270 nan 0.000 0.444 14 P HA 0.014 nan 4.420 nan 0.000 0.269 14 P C -0.380 176.759 177.300 -0.268 0.000 1.215 14 P CA -0.246 62.721 63.100 -0.221 0.000 0.780 14 P CB 0.802 32.407 31.700 -0.158 0.000 0.898 15 V N 4.181 123.899 119.914 -0.327 0.000 2.320 15 V HA 0.025 4.137 4.120 -0.014 0.000 0.265 15 V C 1.889 177.813 176.094 -0.283 0.000 1.048 15 V CA -0.122 61.902 62.300 -0.460 0.000 0.865 15 V CB 0.252 31.655 31.823 -0.700 0.000 1.043 15 V HN 0.655 nan 8.190 nan 0.000 0.474 16 E N 4.736 124.809 120.200 -0.212 0.000 2.153 16 E HA -0.201 4.141 4.350 -0.014 0.000 0.194 16 E C 1.861 178.405 176.600 -0.095 0.000 0.988 16 E CA 1.556 57.881 56.400 -0.125 0.000 0.811 16 E CB 0.026 29.672 29.700 -0.089 0.000 0.746 16 E HN 0.642 nan 8.360 nan 0.000 0.466 17 A N 1.514 124.277 122.820 -0.096 0.000 2.067 17 A HA 0.060 4.371 4.320 -0.014 0.000 0.219 17 A C 1.556 179.113 177.584 -0.045 0.000 1.158 17 A CA 0.618 52.627 52.037 -0.046 0.000 0.661 17 A CB -0.219 18.779 19.000 -0.002 0.000 0.801 17 A HN 0.256 nan 8.150 nan 0.000 0.452 18 I N 0.484 121.003 120.570 -0.085 0.000 2.537 18 I HA 0.234 4.396 4.170 -0.014 0.000 0.276 18 I C -2.816 173.253 176.117 -0.079 0.000 1.063 18 I CA -2.234 59.026 61.300 -0.068 0.000 1.144 18 I CB 1.902 39.861 38.000 -0.068 0.000 1.252 18 I HN -0.087 nan 8.210 nan 0.000 0.480 19 P HA 0.036 nan 4.420 nan 0.000 0.262 19 P C 1.025 178.307 177.300 -0.030 0.000 1.182 19 P CA 0.993 64.068 63.100 -0.041 0.000 0.761 19 P CB 0.641 32.329 31.700 -0.021 0.000 0.795 20 G N 2.452 111.237 108.800 -0.024 0.000 2.258 20 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.233 20 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.233 20 G C 0.240 175.186 174.900 0.077 0.000 1.006 20 G CA 0.094 45.214 45.100 0.032 0.000 0.620 20 G HN 0.610 nan 8.290 nan 0.000 0.511 21 M N 1.361 120.942 119.600 -0.032 0.000 2.238 21 M HA 0.650 5.121 4.480 -0.014 0.000 0.347 21 M C -0.386 175.845 176.300 -0.115 0.000 1.173 21 M CA 0.205 55.455 55.300 -0.084 0.000 1.147 21 M CB 0.373 32.822 32.600 -0.252 0.000 1.547 21 M HN 0.195 nan 8.290 nan 0.000 0.455 22 L N 4.025 125.209 121.223 -0.064 0.000 2.408 22 L HA 0.513 4.845 4.340 -0.014 0.000 0.268 22 L C -0.815 175.904 176.870 -0.251 0.000 0.986 22 L CA -0.617 54.088 54.840 -0.224 0.000 0.820 22 L CB 2.160 44.064 42.059 -0.258 0.000 1.303 22 L HN 0.685 nan 8.230 nan 0.000 0.411 23 E N 2.176 122.158 120.200 -0.364 0.000 2.166 23 E HA 0.569 4.910 4.350 -0.014 0.000 0.275 23 E C -1.700 174.705 176.600 -0.325 0.000 0.941 23 E CA -0.563 55.715 56.400 -0.203 0.000 0.784 23 E CB 1.275 30.906 29.700 -0.114 0.000 1.115 23 E HN 0.322 nan 8.360 nan 0.000 0.399 24 F N 2.107 122.086 119.950 0.049 0.000 2.508 24 F HA 0.307 4.827 4.527 -0.012 0.000 0.325 24 F C 0.044 175.847 175.800 0.005 0.000 1.090 24 F CA -0.956 57.075 58.000 0.052 0.000 0.945 24 F CB 1.514 40.591 39.000 0.128 0.000 1.156 24 F HN 0.300 nan 8.300 nan 0.000 0.463 25 D N 3.423 123.914 120.400 0.152 0.000 2.264 25 D HA 0.328 4.960 4.640 -0.014 0.000 0.250 25 D C -0.278 176.045 176.300 0.038 0.000 1.113 25 D CA 0.057 54.086 54.000 0.048 0.000 0.871 25 D CB 1.506 42.308 40.800 0.004 0.000 1.167 25 D HN 0.115 nan 8.370 nan 0.000 0.447 26 I N 3.599 124.130 120.570 -0.064 0.000 2.378 26 I HA 0.241 4.403 4.170 -0.014 0.000 0.291 26 I C -2.298 173.683 176.117 -0.226 0.000 0.992 26 I CA -2.792 58.437 61.300 -0.118 0.000 1.154 26 I CB 1.313 39.225 38.000 -0.146 0.000 1.315 26 I HN -0.089 nan 8.210 nan 0.000 0.448 27 P HA 0.148 nan 4.420 nan 0.000 0.271 27 P C -0.599 176.380 177.300 -0.535 0.000 1.233 27 P CA 0.015 62.928 63.100 -0.310 0.000 0.764 27 P CB 0.577 32.195 31.700 -0.137 0.000 0.825 28 V N 5.142 124.687 119.914 -0.614 0.000 2.448 28 V HA 0.303 4.414 4.120 -0.014 0.000 0.295 28 V C -0.229 175.711 176.094 -0.257 0.000 1.025 28 V CA -0.541 61.443 62.300 -0.527 0.000 0.859 28 V CB 1.124 32.418 31.823 -0.881 0.000 0.988 28 V HN 0.543 nan 8.190 nan 0.000 0.431 29 H N 2.844 122.110 119.070 0.327 0.000 2.511 29 H HA 0.813 5.360 4.556 -0.015 0.000 0.328 29 H C 0.579 176.144 175.328 0.395 0.000 1.044 29 H CA 0.475 56.725 56.048 0.336 0.000 1.212 29 H CB 1.814 31.745 29.762 0.281 0.000 1.428 29 H HN 1.068 nan 8.280 nan 0.000 0.483 30 G N 2.759 111.743 108.800 0.306 0.000 2.292 30 G HA2 0.172 4.124 3.960 -0.014 0.000 0.194 30 G HA3 0.172 4.124 3.960 -0.014 0.000 0.194 30 G C -1.588 173.048 174.900 -0.440 0.000 1.329 30 G CA -0.132 45.050 45.100 0.136 0.000 1.100 30 G HN 0.752 nan 8.290 nan 0.000 0.470 31 D N -2.032 118.191 120.400 -0.295 0.000 2.946 31 D HA 0.328 4.960 4.640 -0.014 0.000 0.337 31 D C 1.278 177.693 176.300 0.192 0.000 1.332 31 D CA 0.288 53.957 54.000 -0.551 0.000 0.935 31 D CB -0.381 40.250 40.800 -0.281 0.000 1.440 31 D HN 0.638 nan 8.370 nan 0.000 0.540 32 N N 0.562 119.381 118.700 0.199 0.000 2.192 32 N HA -0.251 4.481 4.740 -0.014 0.000 0.188 32 N C 1.181 176.816 175.510 0.207 0.000 1.013 32 N CA 1.278 54.487 53.050 0.265 0.000 0.863 32 N CB -0.373 38.206 38.487 0.154 0.000 0.990 32 N HN 0.415 nan 8.380 nan 0.000 0.430 33 R N -0.031 120.549 120.500 0.133 0.000 2.189 33 R HA 0.175 4.507 4.340 -0.014 0.000 0.218 33 R C 0.680 177.018 176.300 0.064 0.000 1.074 33 R CA 0.868 57.016 56.100 0.080 0.000 0.991 33 R CB 0.001 30.331 30.300 0.048 0.000 0.883 33 R HN 0.418 nan 8.270 nan 0.000 0.457 34 G N -0.125 108.746 108.800 0.119 0.000 2.402 34 G HA2 0.299 4.250 3.960 -0.014 0.000 0.301 34 G HA3 0.299 4.250 3.960 -0.014 0.000 0.301 34 G C -1.846 173.195 174.900 0.235 0.000 1.615 34 G CA -0.914 44.201 45.100 0.025 0.000 0.889 34 G HN 0.199 nan 8.290 nan 0.000 0.647 35 W N 0.220 121.673 121.300 0.254 0.000 2.959 35 W HA 0.797 5.449 4.660 -0.013 0.000 0.358 35 W C -2.491 174.232 176.519 0.340 0.000 1.228 35 W CA -1.733 55.812 57.345 0.332 0.000 1.183 35 W CB 1.519 31.283 29.460 0.507 0.000 1.467 35 W HN 0.788 nan 8.180 nan 0.000 0.578 36 F N 2.659 123.011 119.950 0.670 0.000 2.601 36 F HA 0.641 5.159 4.527 -0.016 0.000 0.309 36 F C -1.168 174.891 175.800 0.433 0.000 1.089 36 F CA -0.848 57.440 58.000 0.479 0.000 0.940 36 F CB 2.008 41.183 39.000 0.292 0.000 1.273 36 F HN 0.398 nan 8.300 nan 0.000 0.450 37 K N 2.765 122.794 120.400 -0.618 0.000 2.532 37 K HA 0.460 4.771 4.320 -0.014 0.000 0.265 37 K C -1.824 174.304 176.600 -0.786 0.000 0.948 37 K CA -0.989 54.996 56.287 -0.503 0.000 0.842 37 K CB 2.104 34.453 32.500 -0.251 0.000 1.392 37 K HN 0.615 nan 8.250 nan 0.000 0.436 38 E N 1.721 121.727 120.200 -0.322 0.000 1.941 38 E HA 0.008 4.350 4.350 -0.014 0.000 0.275 38 E C -0.108 176.419 176.600 -0.120 0.000 1.113 38 E CA -0.245 56.059 56.400 -0.162 0.000 0.878 38 E CB 0.780 30.462 29.700 -0.029 0.000 1.070 38 E HN 0.605 nan 8.360 nan 0.000 0.399 39 N N 2.828 121.484 118.700 -0.073 0.000 2.188 39 N HA -0.118 4.613 4.740 -0.014 0.000 0.184 39 N C -0.589 175.011 175.510 0.151 0.000 1.018 39 N CA 0.993 54.066 53.050 0.038 0.000 0.858 39 N CB 0.225 38.763 38.487 0.085 0.000 0.989 39 N HN 0.374 nan 8.380 nan 0.000 0.426 40 F N 0.133 120.018 119.950 -0.109 0.000 2.588 40 F HA 0.428 4.947 4.527 -0.013 0.000 0.318 40 F C -1.548 174.106 175.800 -0.243 0.000 1.155 40 F CA -0.816 57.014 58.000 -0.283 0.000 0.967 40 F CB 1.459 40.237 39.000 -0.370 0.000 1.236 40 F HN -0.173 nan 8.300 nan 0.000 0.455 41 Q N 6.749 125.967 119.800 -0.971 0.000 2.397 41 Q HA 0.185 4.517 4.340 -0.014 0.000 0.260 41 Q C 0.324 175.781 176.000 -0.904 0.000 1.002 41 Q CA -0.278 55.142 55.803 -0.637 0.000 0.716 41 Q CB 2.086 30.617 28.738 -0.344 0.000 1.258 41 Q HN 1.029 nan 8.270 nan 0.000 0.477 42 K N 2.786 122.733 120.400 -0.755 0.000 2.063 42 K HA -0.198 4.114 4.320 -0.014 0.000 0.208 42 K C 1.274 177.621 176.600 -0.422 0.000 1.048 42 K CA 1.897 57.801 56.287 -0.637 0.000 0.928 42 K CB 0.294 32.621 32.500 -0.288 0.000 0.713 42 K HN 0.579 nan 8.250 nan 0.000 0.442 43 E N 0.324 120.342 120.200 -0.303 0.000 2.150 43 E HA -0.159 4.183 4.350 -0.014 0.000 0.193 43 E C 1.490 177.980 176.600 -0.184 0.000 0.985 43 E CA 1.206 57.486 56.400 -0.200 0.000 0.814 43 E CB 0.249 29.861 29.700 -0.147 0.000 0.752 43 E HN 0.261 nan 8.360 nan 0.000 0.466 44 K N -0.597 119.660 120.400 -0.238 0.000 2.243 44 K HA 0.024 4.336 4.320 -0.014 0.000 0.201 44 K C 1.935 178.418 176.600 -0.195 0.000 1.051 44 K CA 0.587 56.761 56.287 -0.188 0.000 0.970 44 K CB 0.170 32.559 32.500 -0.185 0.000 0.755 44 K HN 0.184 nan 8.250 nan 0.000 0.465 45 M N 0.501 119.900 119.600 -0.335 0.000 2.287 45 M HA 0.009 4.481 4.480 -0.014 0.000 0.266 45 M C 2.098 178.385 176.300 -0.022 0.000 1.079 45 M CA 1.146 56.276 55.300 -0.284 0.000 1.146 45 M CB -0.510 31.632 32.600 -0.764 0.000 1.374 45 M HN 0.114 nan 8.290 nan 0.000 0.435 46 L N 0.722 121.927 121.223 -0.031 0.000 1.989 46 L HA -0.189 4.143 4.340 -0.014 0.000 0.211 46 L C -0.332 176.576 176.870 0.063 0.000 1.071 46 L CA 1.622 56.513 54.840 0.084 0.000 0.749 46 L CB -2.266 39.819 42.059 0.043 0.000 0.890 46 L HN 0.182 nan 8.230 nan 0.000 0.431 47 P HA -0.130 nan 4.420 nan 0.000 0.226 47 P C 1.568 178.889 177.300 0.036 0.000 1.153 47 P CA 1.245 64.356 63.100 0.019 0.000 0.777 47 P CB 0.041 31.739 31.700 -0.004 0.000 0.794 48 L N -1.747 119.519 121.223 0.071 0.000 2.599 48 L HA 0.238 4.570 4.340 -0.014 0.000 0.230 48 L C 1.658 178.592 176.870 0.105 0.000 1.141 48 L CA 0.833 55.734 54.840 0.101 0.000 0.877 48 L CB -0.740 41.433 42.059 0.191 0.000 1.009 48 L HN 0.124 nan 8.230 nan 0.000 0.447 49 G N -0.477 108.389 108.800 0.110 0.000 2.192 49 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.193 49 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.193 49 G C 0.166 175.106 174.900 0.067 0.000 0.999 49 G CA -0.587 44.546 45.100 0.055 0.000 0.659 49 G HN 0.149 nan 8.290 nan 0.000 0.503 50 F N 4.520 124.509 119.950 0.065 0.000 2.602 50 F HA 0.435 4.953 4.527 -0.014 0.000 0.385 50 F C -1.168 174.565 175.800 -0.111 0.000 1.063 50 F CA -1.046 56.928 58.000 -0.042 0.000 1.233 50 F CB 0.679 39.669 39.000 -0.016 0.000 1.067 50 F HN 0.029 nan 8.300 nan 0.000 0.564 51 P HA 0.033 nan 4.420 nan 0.000 0.276 51 P C -0.175 177.158 177.300 0.055 0.000 1.235 51 P CA -0.042 62.899 63.100 -0.266 0.000 0.772 51 P CB 1.497 32.953 31.700 -0.408 0.000 0.871 52 E N 3.274 123.584 120.200 0.184 0.000 2.204 52 E HA -0.180 4.161 4.350 -0.014 0.000 0.195 52 E C 1.739 178.525 176.600 0.310 0.000 0.990 52 E CA 1.843 58.447 56.400 0.341 0.000 0.821 52 E CB -0.624 29.199 29.700 0.204 0.000 0.750 52 E HN 0.448 nan 8.360 nan 0.000 0.477 53 S N -0.537 115.253 115.700 0.150 0.000 2.440 53 S HA -0.212 4.250 4.470 -0.014 0.000 0.238 53 S C 1.935 176.588 174.600 0.088 0.000 1.010 53 S CA 0.902 59.164 58.200 0.103 0.000 0.972 53 S CB -0.841 62.392 63.200 0.054 0.000 0.774 53 S HN 0.423 nan 8.310 nan 0.000 0.501 54 F N 1.837 121.721 119.950 -0.110 0.000 2.202 54 F HA 0.021 4.538 4.527 -0.017 0.000 0.301 54 F C 1.295 176.885 175.800 -0.351 0.000 1.082 54 F CA 1.183 59.020 58.000 -0.271 0.000 1.313 54 F CB -0.320 38.398 39.000 -0.470 0.000 1.024 54 F HN 0.229 nan 8.300 nan 0.000 0.495 55 F N -0.667 119.412 119.950 0.215 0.000 2.727 55 F HA 0.301 4.818 4.527 -0.016 0.000 0.302 55 F C 2.139 177.957 175.800 0.030 0.000 1.097 55 F CA 0.322 58.390 58.000 0.114 0.000 1.330 55 F CB -0.856 38.263 39.000 0.200 0.000 1.084 55 F HN 0.018 nan 8.300 nan 0.000 0.578 56 A N 0.553 123.453 122.820 0.133 0.000 1.908 56 A HA -0.210 4.101 4.320 -0.014 0.000 0.218 56 A C 2.000 179.615 177.584 0.051 0.000 1.181 56 A CA 1.825 53.917 52.037 0.091 0.000 0.627 56 A CB -0.485 18.546 19.000 0.052 0.000 0.818 56 A HN 0.438 nan 8.150 nan 0.000 0.445 57 E N -1.700 118.499 120.200 -0.001 0.000 2.479 57 E HA 0.279 4.621 4.350 -0.014 0.000 0.193 57 E C 0.974 177.578 176.600 0.007 0.000 1.049 57 E CA 0.214 56.607 56.400 -0.012 0.000 0.870 57 E CB -0.026 29.640 29.700 -0.057 0.000 0.944 57 E HN 0.747 nan 8.360 nan 0.000 0.492 58 G N 2.480 111.301 108.800 0.035 0.000 2.198 58 G HA2 -0.318 3.634 3.960 -0.014 0.000 0.260 58 G HA3 -0.318 3.634 3.960 -0.014 0.000 0.260 58 G C -0.073 174.860 174.900 0.054 0.000 1.025 58 G CA 0.419 45.563 45.100 0.074 0.000 0.769 58 G HN 0.146 nan 8.290 nan 0.000 0.507 59 K N -0.851 119.518 120.400 -0.051 0.000 2.138 59 K HA 0.797 5.109 4.320 -0.014 0.000 0.263 59 K C -0.584 175.937 176.600 -0.132 0.000 0.965 59 K CA -0.927 55.291 56.287 -0.114 0.000 0.868 59 K CB 2.104 34.320 32.500 -0.474 0.000 1.083 59 K HN 0.190 nan 8.250 nan 0.000 0.443 60 L N 1.886 123.131 121.223 0.037 0.000 2.526 60 L HA 0.300 4.632 4.340 -0.014 0.000 0.263 60 L C -1.793 175.161 176.870 0.140 0.000 0.943 60 L CA -0.084 54.786 54.840 0.050 0.000 0.859 60 L CB 2.157 44.283 42.059 0.110 0.000 1.313 60 L HN 0.761 nan 8.230 nan 0.000 0.406 61 Q N 3.819 123.649 119.800 0.049 0.000 2.309 61 Q HA 0.429 4.761 4.340 -0.014 0.000 0.273 61 Q C -1.923 174.057 176.000 -0.034 0.000 1.040 61 Q CA -0.606 55.215 55.803 0.031 0.000 0.834 61 Q CB 2.069 30.820 28.738 0.023 0.000 1.345 61 Q HN 0.773 nan 8.270 nan 0.000 0.414 62 N N 3.459 122.124 118.700 -0.058 0.000 2.443 62 N HA 0.338 5.070 4.740 -0.014 0.000 0.269 62 N C -1.432 173.960 175.510 -0.197 0.000 0.985 62 N CA -0.223 52.758 53.050 -0.114 0.000 0.921 62 N CB 1.006 39.466 38.487 -0.046 0.000 1.195 62 N HN 0.639 nan 8.380 nan 0.000 0.492 63 N N 1.521 119.961 118.700 -0.434 0.000 2.417 63 N HA 0.464 5.196 4.740 -0.014 0.000 0.300 63 N C -1.301 174.010 175.510 -0.332 0.000 1.102 63 N CA -0.745 52.038 53.050 -0.446 0.000 0.886 63 N CB 2.405 40.457 38.487 -0.725 0.000 1.203 63 N HN 0.107 nan 8.380 nan 0.000 0.496 64 V N 1.132 121.008 119.914 -0.063 0.000 2.638 64 V HA 0.433 4.544 4.120 -0.014 0.000 0.306 64 V C -0.522 175.703 176.094 0.219 0.000 1.052 64 V CA -0.753 61.607 62.300 0.100 0.000 0.885 64 V CB 1.601 33.474 31.823 0.084 0.000 0.999 64 V HN 0.825 nan 8.190 nan 0.000 0.424 65 S N 3.968 119.878 115.700 0.349 0.000 2.482 65 S HA 0.786 5.247 4.470 -0.014 0.000 0.303 65 S C -1.141 173.678 174.600 0.364 0.000 1.091 65 S CA -0.536 57.870 58.200 0.344 0.000 1.057 65 S CB 1.707 65.131 63.200 0.373 0.000 1.031 65 S HN 0.575 nan 8.310 nan 0.000 0.485 66 F N 2.578 122.633 119.950 0.176 0.000 2.375 66 F HA 0.699 5.224 4.527 -0.004 0.000 0.361 66 F C -0.412 175.517 175.800 0.216 0.000 1.117 66 F CA -0.231 57.874 58.000 0.176 0.000 1.037 66 F CB 1.264 40.338 39.000 0.122 0.000 1.192 66 F HN 0.732 nan 8.300 nan 0.000 0.452 67 S N 5.258 120.841 115.700 -0.195 0.000 2.569 67 S HA 0.657 5.118 4.470 -0.014 0.000 0.280 67 S C -0.832 173.650 174.600 -0.197 0.000 1.111 67 S CA -1.062 57.090 58.200 -0.079 0.000 0.887 67 S CB 2.265 65.517 63.200 0.087 0.000 1.095 67 S HN 0.774 nan 8.310 nan 0.000 0.476 68 R N 0.728 121.089 120.500 -0.232 0.000 2.674 68 R HA 0.529 4.861 4.340 -0.014 0.000 0.266 68 R C -0.403 175.676 176.300 -0.368 0.000 1.016 68 R CA -0.920 54.849 56.100 -0.553 0.000 1.062 68 R CB 0.685 30.607 30.300 -0.630 0.000 1.142 68 R HN 0.507 nan 8.270 nan 0.000 0.517 69 K N 1.021 121.164 120.400 -0.428 0.000 2.530 69 K HA -0.197 4.115 4.320 -0.014 0.000 0.280 69 K C -0.329 176.156 176.600 -0.192 0.000 1.004 69 K CA 0.917 57.056 56.287 -0.247 0.000 1.071 69 K CB 0.123 32.486 32.500 -0.227 0.000 0.876 69 K HN 0.866 nan 8.250 nan 0.000 0.487 70 N N 0.194 118.810 118.700 -0.140 0.000 2.980 70 N HA -0.190 4.542 4.740 -0.014 0.000 0.219 70 N C -0.576 174.820 175.510 -0.190 0.000 0.883 70 N CA 0.872 53.837 53.050 -0.141 0.000 1.018 70 N CB -1.235 37.175 38.487 -0.128 0.000 1.041 70 N HN 0.276 nan 8.380 nan 0.000 0.592 71 V N 1.948 121.748 119.914 -0.190 0.000 2.694 71 V HA 0.102 4.214 4.120 -0.014 0.000 0.306 71 V C 0.793 176.676 176.094 -0.352 0.000 1.054 71 V CA 0.534 62.689 62.300 -0.242 0.000 1.161 71 V CB 0.913 32.633 31.823 -0.172 0.000 0.916 71 V HN 0.246 nan 8.190 nan 0.000 0.490 72 L N 6.859 127.770 121.223 -0.520 0.000 2.441 72 L HA 0.608 4.940 4.340 -0.014 0.000 0.270 72 L C -0.557 175.812 176.870 -0.836 0.000 0.973 72 L CA -0.539 53.847 54.840 -0.756 0.000 0.842 72 L CB 1.124 42.648 42.059 -0.892 0.000 1.239 72 L HN 0.560 nan 8.230 nan 0.000 0.406 73 R N 3.736 123.645 120.500 -0.985 0.000 2.670 73 R HA 0.907 5.239 4.340 -0.014 0.000 0.289 73 R C -0.271 175.598 176.300 -0.719 0.000 0.965 73 R CA -0.410 55.202 56.100 -0.813 0.000 0.899 73 R CB 1.935 31.649 30.300 -0.976 0.000 1.173 73 R HN 0.866 nan 8.270 nan 0.000 0.456 74 G N 1.112 109.549 108.800 -0.604 0.000 2.346 74 G HA2 0.023 3.974 3.960 -0.014 0.000 0.294 74 G HA3 0.023 3.974 3.960 -0.014 0.000 0.294 74 G C -1.762 173.023 174.900 -0.190 0.000 1.294 74 G CA -1.085 43.589 45.100 -0.711 0.000 0.962 74 G HN 0.320 nan 8.290 nan 0.000 0.508 75 L N 1.134 122.355 121.223 -0.002 0.000 2.287 75 L HA 0.570 4.902 4.340 -0.014 0.000 0.287 75 L C -0.194 176.670 176.870 -0.011 0.000 1.022 75 L CA -0.705 54.071 54.840 -0.108 0.000 0.814 75 L CB 1.431 43.512 42.059 0.037 0.000 1.217 75 L HN 0.620 nan 8.230 nan 0.000 0.420 76 H N 2.283 121.358 119.070 0.009 0.000 2.547 76 H HA 0.638 5.185 4.556 -0.015 0.000 0.342 76 H C -0.445 174.775 175.328 -0.180 0.000 1.048 76 H CA -0.913 55.072 56.048 -0.105 0.000 1.204 76 H CB 1.794 31.586 29.762 0.051 0.000 1.493 76 H HN 0.691 nan 8.280 nan 0.000 0.511 77 A N 3.614 126.302 122.820 -0.221 0.000 2.260 77 A HA 0.369 4.680 4.320 -0.014 0.000 0.314 77 A C -0.182 177.125 177.584 -0.463 0.000 1.257 77 A CA -0.628 51.254 52.037 -0.258 0.000 0.871 77 A CB 0.557 19.430 19.000 -0.213 0.000 1.166 77 A HN 0.803 nan 8.150 nan 0.000 0.522 78 E N 2.357 122.215 120.200 -0.570 0.000 2.299 78 E HA 0.350 4.692 4.350 -0.014 0.000 0.260 78 E C -2.105 173.751 176.600 -1.240 0.000 0.944 78 E CA -1.988 53.739 56.400 -1.123 0.000 0.815 78 E CB 1.523 30.563 29.700 -1.100 0.000 1.252 78 E HN 0.322 nan 8.360 nan 0.000 0.418 79 P HA -0.024 nan 4.420 nan 0.000 0.244 79 P C -1.255 175.780 177.300 -0.442 0.000 1.211 79 P CA 0.667 63.224 63.100 -0.905 0.000 0.760 79 P CB -0.196 31.059 31.700 -0.742 0.000 0.961 80 W N -1.899 119.297 121.300 -0.174 0.000 3.031 80 W HA 0.514 5.170 4.660 -0.006 0.000 0.337 80 W C -0.752 175.715 176.519 -0.086 0.000 1.187 80 W CA -1.202 56.066 57.345 -0.128 0.000 1.166 80 W CB 0.199 29.593 29.460 -0.111 0.000 1.437 80 W HN -0.358 nan 8.180 nan 0.000 0.551 81 D N 1.592 122.116 120.400 0.207 0.000 2.344 81 D HA 0.299 4.931 4.640 -0.014 0.000 0.244 81 D C -0.529 175.965 176.300 0.325 0.000 1.134 81 D CA -0.082 54.009 54.000 0.151 0.000 0.930 81 D CB 1.140 42.132 40.800 0.320 0.000 1.175 81 D HN 0.323 nan 8.370 nan 0.000 0.437 82 K N 0.673 121.132 120.400 0.098 0.000 2.468 82 K HA 0.255 4.567 4.320 -0.014 0.000 0.252 82 K C -1.365 175.329 176.600 0.157 0.000 0.932 82 K CA -0.866 55.560 56.287 0.232 0.000 0.794 82 K CB 2.342 34.933 32.500 0.152 0.000 1.241 82 K HN 0.374 nan 8.250 nan 0.000 0.428 83 Y N 4.296 124.689 120.300 0.156 0.000 2.345 83 Y HA 0.387 4.928 4.550 -0.017 0.000 0.331 83 Y C -1.046 174.913 175.900 0.098 0.000 0.959 83 Y CA -1.009 57.168 58.100 0.127 0.000 1.204 83 Y CB 0.678 39.142 38.460 0.006 0.000 1.135 83 Y HN 0.415 nan 8.280 nan 0.000 0.477 84 I N 5.486 125.838 120.570 -0.362 0.000 2.377 84 I HA 0.439 4.601 4.170 -0.014 0.000 0.293 84 I C -0.044 175.778 176.117 -0.491 0.000 0.987 84 I CA -0.308 60.782 61.300 -0.349 0.000 1.185 84 I CB 1.337 39.206 38.000 -0.218 0.000 1.341 84 I HN 0.637 nan 8.210 nan 0.000 0.455 85 S N 4.668 120.122 115.700 -0.410 0.000 2.819 85 S HA 0.724 5.186 4.470 -0.014 0.000 0.299 85 S C -1.378 173.107 174.600 -0.192 0.000 1.192 85 S CA -0.389 57.647 58.200 -0.273 0.000 0.847 85 S CB 2.028 65.097 63.200 -0.218 0.000 1.224 85 S HN 0.250 nan 8.310 nan 0.000 0.537 86 V N 1.824 121.704 119.914 -0.056 0.000 2.555 86 V HA 0.747 4.859 4.120 -0.014 0.000 0.302 86 V C 0.765 176.940 176.094 0.135 0.000 1.038 86 V CA 0.031 62.365 62.300 0.057 0.000 0.887 86 V CB 1.256 33.142 31.823 0.105 0.000 0.991 86 V HN 1.042 nan 8.190 nan 0.000 0.434 87 A N 2.817 125.753 122.820 0.193 0.000 2.252 87 A HA 0.283 4.595 4.320 -0.014 0.000 0.213 87 A C 0.659 178.448 177.584 0.340 0.000 1.188 87 A CA 0.494 52.676 52.037 0.240 0.000 0.863 87 A CB -0.115 18.978 19.000 0.153 0.000 0.893 87 A HN 0.868 nan 8.150 nan 0.000 0.495 88 D N -2.449 118.169 120.400 0.362 0.000 2.658 88 D HA 0.399 5.031 4.640 -0.014 0.000 0.243 88 D C 1.129 177.755 176.300 0.542 0.000 1.159 88 D CA 0.206 54.428 54.000 0.371 0.000 1.084 88 D CB -0.014 40.949 40.800 0.272 0.000 1.227 88 D HN -0.100 nan 8.370 nan 0.000 0.636 89 G N -1.383 107.672 108.800 0.424 0.000 3.026 89 G HA2 0.356 4.307 3.960 -0.014 0.000 0.208 89 G HA3 0.356 4.307 3.960 -0.014 0.000 0.208 89 G C 0.737 175.761 174.900 0.208 0.000 1.169 89 G CA 0.228 45.548 45.100 0.367 0.000 0.788 89 G HN 0.584 nan 8.290 nan 0.000 0.533 90 G N 0.038 108.971 108.800 0.221 0.000 2.525 90 G HA2 0.588 4.539 3.960 -0.014 0.000 0.287 90 G HA3 0.588 4.539 3.960 -0.014 0.000 0.287 90 G C -0.318 174.658 174.900 0.127 0.000 1.350 90 G CA -0.677 44.515 45.100 0.153 0.000 1.039 90 G HN 0.538 nan 8.290 nan 0.000 0.513 91 K N -2.334 118.123 120.400 0.095 0.000 2.562 91 K HA 0.607 4.918 4.320 -0.014 0.000 0.267 91 K C -1.218 175.431 176.600 0.083 0.000 0.938 91 K CA -0.967 55.373 56.287 0.089 0.000 0.840 91 K CB 2.065 34.607 32.500 0.070 0.000 1.390 91 K HN 0.816 nan 8.250 nan 0.000 0.428 92 V N -0.957 119.017 119.914 0.101 0.000 3.040 92 V HA 0.624 4.736 4.120 -0.014 0.000 0.312 92 V C -1.104 175.062 176.094 0.120 0.000 1.115 92 V CA -1.185 61.190 62.300 0.125 0.000 0.998 92 V CB 1.723 33.628 31.823 0.136 0.000 1.042 92 V HN 0.787 nan 8.190 nan 0.000 0.433 93 L N 3.857 125.157 121.223 0.127 0.000 2.295 93 L HA 0.792 5.123 4.340 -0.014 0.000 0.288 93 L C 0.668 177.561 176.870 0.037 0.000 1.079 93 L CA 0.520 55.401 54.840 0.068 0.000 0.830 93 L CB 0.146 42.247 42.059 0.070 0.000 1.200 93 L HN 1.086 nan 8.230 nan 0.000 0.438 94 G N 3.274 112.039 108.800 -0.059 0.000 2.415 94 G HA2 0.531 4.482 3.960 -0.014 0.000 0.269 94 G HA3 0.531 4.482 3.960 -0.014 0.000 0.269 94 G C -0.717 173.609 174.900 -0.956 0.000 1.209 94 G CA -0.202 44.657 45.100 -0.401 0.000 0.835 94 G HN 0.593 nan 8.290 nan 0.000 0.534 95 T N 1.958 115.695 114.554 -1.361 0.000 2.952 95 T HA 0.495 4.837 4.350 -0.014 0.000 0.305 95 T C -1.283 172.729 174.700 -1.148 0.000 1.064 95 T CA -0.377 61.108 62.100 -1.025 0.000 1.008 95 T CB 1.242 69.659 68.868 -0.753 0.000 1.078 95 T HN 0.533 nan 8.240 nan 0.000 0.459 96 W N 1.840 123.123 121.300 -0.029 0.000 3.022 96 W HA 0.665 5.315 4.660 -0.016 0.000 0.335 96 W C -1.272 175.228 176.519 -0.032 0.000 1.133 96 W CA -0.831 56.516 57.345 0.002 0.000 1.219 96 W CB 1.907 31.396 29.460 0.049 0.000 1.409 96 W HN 0.312 nan 8.180 nan 0.000 0.507 97 V N 1.930 121.922 119.914 0.131 0.000 2.577 97 V HA 0.088 4.200 4.120 -0.014 0.000 0.303 97 V C -0.305 175.774 176.094 -0.025 0.000 1.042 97 V CA -0.647 61.659 62.300 0.010 0.000 0.872 97 V CB 1.935 33.718 31.823 -0.065 0.000 0.998 97 V HN 0.360 nan 8.190 nan 0.000 0.423 98 D N 3.908 124.267 120.400 -0.068 0.000 2.358 98 D HA 0.227 4.859 4.640 -0.014 0.000 0.258 98 D C 0.480 176.659 176.300 -0.202 0.000 1.223 98 D CA 0.227 54.181 54.000 -0.077 0.000 0.886 98 D CB 1.244 42.019 40.800 -0.043 0.000 1.120 98 D HN 0.497 nan 8.370 nan 0.000 0.482 99 L N 3.641 124.821 121.223 -0.071 0.000 2.769 99 L HA 0.236 4.568 4.340 -0.014 0.000 0.240 99 L C 0.863 177.957 176.870 0.373 0.000 1.163 99 L CA -0.207 54.675 54.840 0.071 0.000 0.962 99 L CB 0.132 42.238 42.059 0.078 0.000 1.258 99 L HN 0.053 nan 8.230 nan 0.000 0.513 100 R N 1.375 122.030 120.500 0.258 0.000 2.308 100 R HA 0.164 4.495 4.340 -0.014 0.000 0.305 100 R C 0.276 176.717 176.300 0.236 0.000 1.053 100 R CA -0.351 55.861 56.100 0.188 0.000 0.957 100 R CB 1.084 31.435 30.300 0.086 0.000 1.022 100 R HN 0.083 nan 8.270 nan 0.000 0.461 101 E N 1.545 121.793 120.200 0.080 0.000 2.452 101 E HA 0.189 4.530 4.350 -0.014 0.000 0.261 101 E C 0.140 176.752 176.600 0.019 0.000 0.987 101 E CA 0.710 57.097 56.400 -0.021 0.000 0.926 101 E CB 0.498 30.155 29.700 -0.072 0.000 0.934 101 E HN 0.772 nan 8.360 nan 0.000 0.452 102 G N 2.990 111.797 108.800 0.012 0.000 2.353 102 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.615 102 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.615 102 G C 0.422 175.362 174.900 0.067 0.000 1.280 102 G CA -0.095 45.023 45.100 0.031 0.000 1.000 102 G HN 0.635 nan 8.290 nan 0.000 0.516 103 E N -1.242 118.989 120.200 0.052 0.000 2.187 103 E HA -0.245 4.096 4.350 -0.014 0.000 0.199 103 E C 1.898 178.547 176.600 0.082 0.000 1.004 103 E CA 2.238 58.673 56.400 0.057 0.000 0.813 103 E CB -0.463 29.257 29.700 0.033 0.000 0.736 103 E HN 1.054 nan 8.360 nan 0.000 0.468 104 T N -1.933 112.673 114.554 0.086 0.000 3.122 104 T HA 0.101 4.442 4.350 -0.014 0.000 0.250 104 T C 0.259 175.016 174.700 0.096 0.000 1.067 104 T CA -0.700 61.442 62.100 0.070 0.000 0.966 104 T CB -0.596 68.291 68.868 0.032 0.000 1.002 104 T HN 0.155 nan 8.240 nan 0.000 0.542 105 F N 2.648 122.603 119.950 0.007 0.000 2.608 105 F HA 0.401 4.919 4.527 -0.014 0.000 0.380 105 F C 1.532 177.345 175.800 0.021 0.000 1.083 105 F CA 1.164 59.171 58.000 0.013 0.000 1.266 105 F CB -0.098 38.908 39.000 0.010 0.000 1.076 105 F HN 0.400 nan 8.300 nan 0.000 0.574 106 G N 3.252 111.612 108.800 -0.733 0.000 2.253 106 G HA2 -0.325 3.626 3.960 -0.014 0.000 0.251 106 G HA3 -0.325 3.626 3.960 -0.014 0.000 0.251 106 G C 0.265 175.051 174.900 -0.189 0.000 0.998 106 G CA 0.040 44.858 45.100 -0.469 0.000 0.621 106 G HN 0.719 nan 8.290 nan 0.000 0.524 107 N N 1.613 120.247 118.700 -0.111 0.000 2.441 107 N HA 0.495 5.226 4.740 -0.014 0.000 0.251 107 N C 0.621 176.126 175.510 -0.009 0.000 1.242 107 N CA 1.230 54.260 53.050 -0.034 0.000 0.898 107 N CB 0.984 39.468 38.487 -0.007 0.000 1.100 107 N HN 0.772 nan 8.380 nan 0.000 0.443 108 T N -1.901 112.675 114.554 0.038 0.000 2.906 108 T HA 0.627 4.969 4.350 -0.014 0.000 0.295 108 T C -1.323 173.500 174.700 0.204 0.000 1.075 108 T CA -0.735 61.414 62.100 0.083 0.000 1.005 108 T CB 1.624 70.493 68.868 0.001 0.000 1.136 108 T HN 0.383 nan 8.240 nan 0.000 0.498 109 Y N -0.014 120.355 120.300 0.114 0.000 2.571 109 Y HA 0.589 5.131 4.550 -0.015 0.000 0.341 109 Y C -1.604 174.440 175.900 0.239 0.000 1.076 109 Y CA -0.875 57.320 58.100 0.159 0.000 1.029 109 Y CB 2.185 40.747 38.460 0.170 0.000 1.308 109 Y HN 0.942 nan 8.280 nan 0.000 0.461 110 Q N 2.578 122.078 119.800 -0.501 0.000 2.359 110 Q HA 0.657 4.988 4.340 -0.014 0.000 0.274 110 Q C -1.552 174.079 176.000 -0.614 0.000 1.074 110 Q CA -1.108 54.434 55.803 -0.435 0.000 0.810 110 Q CB 3.033 31.542 28.738 -0.381 0.000 1.342 110 Q HN 0.759 nan 8.270 nan 0.000 0.427 111 T N -0.104 114.318 114.554 -0.219 0.000 2.840 111 T HA 0.349 4.690 4.350 -0.014 0.000 0.317 111 T C -1.409 173.313 174.700 0.036 0.000 1.401 111 T CA -0.433 61.603 62.100 -0.107 0.000 1.028 111 T CB 1.551 70.405 68.868 -0.024 0.000 1.317 111 T HN 0.284 nan 8.240 nan 0.000 0.495 112 V N 4.488 124.423 119.914 0.036 0.000 2.508 112 V HA 0.392 4.503 4.120 -0.014 0.000 0.281 112 V C 0.190 176.348 176.094 0.107 0.000 1.041 112 V CA -0.087 62.252 62.300 0.065 0.000 1.016 112 V CB 0.426 32.276 31.823 0.045 0.000 0.984 112 V HN 0.605 nan 8.190 nan 0.000 0.478 113 I N 5.803 126.452 120.570 0.132 0.000 2.354 113 I HA 0.490 4.652 4.170 -0.014 0.000 0.292 113 I C -0.258 175.920 176.117 0.101 0.000 0.989 113 I CA -0.374 61.002 61.300 0.127 0.000 1.188 113 I CB 1.544 39.644 38.000 0.168 0.000 1.342 113 I HN 0.776 nan 8.210 nan 0.000 0.457 114 D N 4.658 125.106 120.400 0.080 0.000 2.758 114 D HA 0.452 5.084 4.640 -0.014 0.000 0.279 114 D C 0.684 177.008 176.300 0.041 0.000 1.111 114 D CA -0.693 53.375 54.000 0.114 0.000 1.109 114 D CB 0.918 41.836 40.800 0.195 0.000 1.428 114 D HN 0.353 nan 8.370 nan 0.000 0.586 115 A N -0.440 122.421 122.820 0.068 0.000 2.125 115 A HA -0.037 4.275 4.320 -0.014 0.000 0.219 115 A C 1.751 179.067 177.584 -0.447 0.000 1.156 115 A CA 1.936 53.876 52.037 -0.161 0.000 0.671 115 A CB -1.016 17.839 19.000 -0.242 0.000 0.794 115 A HN 0.608 nan 8.150 nan 0.000 0.459 116 S N -1.761 113.576 115.700 -0.605 0.000 2.605 116 S HA 0.240 4.702 4.470 -0.014 0.000 0.217 116 S C 0.365 174.798 174.600 -0.278 0.000 0.958 116 S CA 0.032 57.851 58.200 -0.635 0.000 0.919 116 S CB -0.128 62.525 63.200 -0.912 0.000 0.780 116 S HN 0.488 nan 8.310 nan 0.000 0.507 117 K N 1.087 121.397 120.400 -0.151 0.000 2.469 117 K HA 0.545 4.857 4.320 -0.014 0.000 0.254 117 K C -1.159 175.431 176.600 -0.017 0.000 0.939 117 K CA -0.401 55.867 56.287 -0.033 0.000 0.812 117 K CB 2.010 34.518 32.500 0.014 0.000 1.301 117 K HN 0.301 nan 8.250 nan 0.000 0.433 118 S N 3.006 118.739 115.700 0.055 0.000 2.661 118 S HA 0.695 5.157 4.470 -0.014 0.000 0.285 118 S C -0.877 173.794 174.600 0.118 0.000 1.138 118 S CA -0.940 57.233 58.200 -0.045 0.000 0.855 118 S CB 1.329 64.386 63.200 -0.239 0.000 1.136 118 S HN 0.403 nan 8.310 nan 0.000 0.484 119 I N 1.394 121.956 120.570 -0.012 0.000 2.607 119 I HA 0.433 4.595 4.170 -0.014 0.000 0.290 119 I C -1.510 174.702 176.117 0.158 0.000 1.129 119 I CA -0.495 60.841 61.300 0.061 0.000 1.042 119 I CB 1.745 39.650 38.000 -0.158 0.000 1.242 119 I HN 0.856 nan 8.210 nan 0.000 0.421 120 F N 6.818 126.879 119.950 0.184 0.000 2.405 120 F HA 0.566 5.084 4.527 -0.015 0.000 0.355 120 F C -0.475 175.288 175.800 -0.062 0.000 1.121 120 F CA -0.482 57.613 58.000 0.158 0.000 1.112 120 F CB 1.138 40.256 39.000 0.197 0.000 1.126 120 F HN 0.117 nan 8.300 nan 0.000 0.481 121 V N 8.413 127.846 119.914 -0.802 0.000 2.326 121 V HA 0.345 4.456 4.120 -0.014 0.000 0.281 121 V C -2.204 173.441 176.094 -0.749 0.000 1.015 121 V CA -1.972 59.968 62.300 -0.599 0.000 0.823 121 V CB 0.949 32.619 31.823 -0.255 0.000 1.009 121 V HN 0.625 nan 8.190 nan 0.000 0.436 122 P HA 0.152 nan 4.420 nan 0.000 0.269 122 P C -0.054 177.135 177.300 -0.184 0.000 1.209 122 P CA -0.454 62.469 63.100 -0.294 0.000 0.776 122 P CB 0.417 32.078 31.700 -0.066 0.000 0.876 123 R N 1.774 122.199 120.500 -0.126 0.000 2.566 123 R HA 0.226 4.558 4.340 -0.014 0.000 0.273 123 R C 0.907 177.131 176.300 -0.126 0.000 0.981 123 R CA 0.495 56.510 56.100 -0.142 0.000 1.091 123 R CB -1.211 29.014 30.300 -0.125 0.000 0.924 123 R HN 0.779 nan 8.270 nan 0.000 0.411 124 G N 1.211 109.916 108.800 -0.158 0.000 2.195 124 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.246 124 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.246 124 G C -0.076 174.784 174.900 -0.066 0.000 0.984 124 G CA 0.024 45.059 45.100 -0.108 0.000 0.633 124 G HN 0.542 nan 8.290 nan 0.000 0.525 125 V N 1.795 121.671 119.914 -0.063 0.000 2.407 125 V HA 0.721 4.833 4.120 -0.014 0.000 0.278 125 V C 0.926 177.034 176.094 0.024 0.000 1.037 125 V CA -0.257 62.037 62.300 -0.009 0.000 0.900 125 V CB 1.268 33.088 31.823 -0.006 0.000 0.983 125 V HN 1.059 nan 8.190 nan 0.000 0.459 126 A N 4.547 127.384 122.820 0.029 0.000 2.440 126 A HA 0.502 4.814 4.320 -0.014 0.000 0.251 126 A C 0.056 177.705 177.584 0.107 0.000 1.089 126 A CA -0.102 51.949 52.037 0.023 0.000 0.779 126 A CB -0.034 18.956 19.000 -0.017 0.000 1.022 126 A HN 0.901 nan 8.150 nan 0.000 0.492 127 N N 0.339 119.076 118.700 0.061 0.000 2.269 127 N HA 0.709 5.440 4.740 -0.014 0.000 0.304 127 N C -0.303 175.128 175.510 -0.132 0.000 1.072 127 N CA 0.411 53.478 53.050 0.027 0.000 0.802 127 N CB 1.885 40.492 38.487 0.200 0.000 1.348 127 N HN 0.921 nan 8.380 nan 0.000 0.484 128 G N 0.531 109.194 108.800 -0.228 0.000 2.608 128 G HA2 0.646 4.598 3.960 -0.014 0.000 0.291 128 G HA3 0.646 4.598 3.960 -0.014 0.000 0.291 128 G C -1.884 173.001 174.900 -0.025 0.000 1.425 128 G CA -0.740 44.260 45.100 -0.168 0.000 0.787 128 G HN 0.629 nan 8.290 nan 0.000 0.484 129 F N -1.905 117.970 119.950 -0.125 0.000 2.693 129 F HA 0.821 5.339 4.527 -0.015 0.000 0.309 129 F C -1.156 174.603 175.800 -0.068 0.000 1.129 129 F CA -1.212 56.747 58.000 -0.068 0.000 0.948 129 F CB 2.032 40.925 39.000 -0.178 0.000 1.315 129 F HN 0.651 nan 8.300 nan 0.000 0.447 130 Q N 2.227 122.178 119.800 0.251 0.000 2.340 130 Q HA 0.675 5.006 4.340 -0.014 0.000 0.268 130 Q C -1.771 174.330 176.000 0.169 0.000 1.031 130 Q CA -1.056 54.786 55.803 0.065 0.000 0.804 130 Q CB 2.556 31.354 28.738 0.100 0.000 1.286 130 Q HN 0.794 nan 8.270 nan 0.000 0.448 131 V N 6.271 126.249 119.914 0.106 0.000 2.508 131 V HA 0.049 4.161 4.120 -0.014 0.000 0.281 131 V C 0.924 177.026 176.094 0.014 0.000 1.041 131 V CA 0.314 62.662 62.300 0.079 0.000 1.016 131 V CB 0.765 32.600 31.823 0.019 0.000 0.984 131 V HN 0.887 nan 8.190 nan 0.000 0.478 132 L N 3.327 124.566 121.223 0.027 0.000 2.357 132 L HA 0.121 4.453 4.340 -0.014 0.000 0.211 132 L C 1.420 178.283 176.870 -0.012 0.000 1.075 132 L CA 0.335 55.182 54.840 0.011 0.000 0.830 132 L CB 0.049 42.127 42.059 0.032 0.000 0.996 132 L HN 0.783 nan 8.230 nan 0.000 0.467 133 S N -1.316 114.379 115.700 -0.009 0.000 2.681 133 S HA 0.160 4.621 4.470 -0.014 0.000 0.270 133 S C 0.559 175.113 174.600 -0.077 0.000 1.209 133 S CA -0.736 57.457 58.200 -0.011 0.000 0.988 133 S CB 1.147 64.368 63.200 0.035 0.000 1.006 133 S HN 0.012 nan 8.310 nan 0.000 0.558 134 D N 0.032 120.394 120.400 -0.062 0.000 2.117 134 D HA 0.118 4.749 4.640 -0.014 0.000 0.197 134 D C -0.143 175.833 176.300 -0.540 0.000 0.987 134 D CA 1.521 55.399 54.000 -0.202 0.000 0.829 134 D CB -0.199 40.596 40.800 -0.008 0.000 0.961 134 D HN 0.485 nan 8.370 nan 0.000 0.460 135 F N -1.720 118.185 119.950 -0.074 0.000 2.643 135 F HA 0.499 5.019 4.527 -0.011 0.000 0.314 135 F C -0.368 175.353 175.800 -0.132 0.000 1.096 135 F CA -1.100 56.765 58.000 -0.225 0.000 0.953 135 F CB 2.228 41.007 39.000 -0.369 0.000 1.345 135 F HN -0.410 nan 8.300 nan 0.000 0.468 136 V N 0.850 120.755 119.914 -0.015 0.000 2.969 136 V HA 0.838 4.950 4.120 -0.014 0.000 0.304 136 V C -1.614 174.601 176.094 0.202 0.000 1.192 136 V CA -0.671 61.698 62.300 0.115 0.000 0.962 136 V CB 1.981 33.851 31.823 0.077 0.000 1.045 136 V HN 0.992 nan 8.190 nan 0.000 0.428 137 A N 5.421 128.457 122.820 0.361 0.000 2.341 137 A HA 0.643 4.955 4.320 -0.014 0.000 0.326 137 A C -1.207 176.552 177.584 0.292 0.000 1.402 137 A CA -0.282 52.004 52.037 0.416 0.000 0.957 137 A CB 0.057 19.281 19.000 0.374 0.000 1.151 137 A HN 1.163 nan 8.150 nan 0.000 0.533 138 Y N 3.039 123.400 120.300 0.100 0.000 2.385 138 Y HA 0.505 5.044 4.550 -0.018 0.000 0.341 138 Y C 0.300 176.282 175.900 0.137 0.000 0.965 138 Y CA -0.044 58.066 58.100 0.017 0.000 1.180 138 Y CB 1.025 39.357 38.460 -0.215 0.000 1.139 138 Y HN 0.513 nan 8.280 nan 0.000 0.502 139 S N 7.184 122.880 115.700 -0.006 0.000 2.552 139 S HA 0.606 5.067 4.470 -0.014 0.000 0.314 139 S C -1.501 173.098 174.600 -0.001 0.000 1.099 139 S CA -0.412 57.801 58.200 0.021 0.000 1.070 139 S CB 0.119 63.338 63.200 0.033 0.000 0.998 139 S HN 0.677 nan 8.310 nan 0.000 0.474 140 Y N 2.537 122.801 120.300 -0.060 0.000 2.553 140 Y HA 0.777 5.325 4.550 -0.004 0.000 0.347 140 Y C -1.552 174.385 175.900 0.061 0.000 1.019 140 Y CA -1.457 56.618 58.100 -0.041 0.000 1.032 140 Y CB 0.929 39.353 38.460 -0.060 0.000 1.284 140 Y HN 0.410 nan 8.280 nan 0.000 0.466 141 L N 4.410 125.785 121.223 0.254 0.000 2.317 141 L HA 0.829 5.160 4.340 -0.014 0.000 0.281 141 L C -0.333 176.763 176.870 0.377 0.000 1.024 141 L CA -1.307 53.659 54.840 0.210 0.000 0.810 141 L CB 1.787 43.932 42.059 0.142 0.000 1.240 141 L HN 0.768 nan 8.230 nan 0.000 0.427 142 V N -0.275 119.776 119.914 0.228 0.000 3.102 142 V HA 0.604 4.715 4.120 -0.014 0.000 0.312 142 V C -0.423 175.579 176.094 -0.153 0.000 1.135 142 V CA -0.699 61.685 62.300 0.140 0.000 1.022 142 V CB 2.113 33.857 31.823 -0.132 0.000 1.056 142 V HN 0.876 nan 8.190 nan 0.000 0.436 143 N N -0.236 118.251 118.700 -0.355 0.000 2.351 143 N HA 0.373 5.105 4.740 -0.014 0.000 0.254 143 N C -0.681 174.530 175.510 -0.498 0.000 1.241 143 N CA -0.131 52.540 53.050 -0.632 0.000 0.883 143 N CB 0.439 38.213 38.487 -1.188 0.000 1.202 143 N HN 0.825 nan 8.380 nan 0.000 0.512 144 D N -0.400 119.690 120.400 -0.516 0.000 2.639 144 D HA 0.363 4.995 4.640 -0.014 0.000 0.271 144 D C -1.451 174.401 176.300 -0.746 0.000 1.254 144 D CA -0.365 53.292 54.000 -0.573 0.000 0.810 144 D CB 1.387 42.164 40.800 -0.038 0.000 1.351 144 D HN 0.008 nan 8.370 nan 0.000 0.427 145 Y N -0.516 119.718 120.300 -0.110 0.000 2.549 145 Y HA 0.397 4.939 4.550 -0.012 0.000 0.339 145 Y C -0.131 175.859 175.900 0.149 0.000 1.053 145 Y CA -1.390 56.639 58.100 -0.118 0.000 1.105 145 Y CB 1.195 39.652 38.460 -0.006 0.000 1.258 145 Y HN 0.365 nan 8.280 nan 0.000 0.478 146 W N 2.497 123.943 121.300 0.243 0.000 2.314 146 W HA 0.394 5.047 4.660 -0.012 0.000 0.339 146 W C -0.738 175.963 176.519 0.302 0.000 1.293 146 W CA 0.341 57.930 57.345 0.407 0.000 1.288 146 W CB 0.228 29.888 29.460 0.333 0.000 1.186 146 W HN 0.544 nan 8.180 nan 0.000 0.566 147 A N 6.522 128.931 122.820 -0.686 0.000 2.547 147 A HA 0.290 4.602 4.320 -0.014 0.000 0.297 147 A C 0.020 176.822 177.584 -1.304 0.000 1.056 147 A CA -0.758 50.741 52.037 -0.897 0.000 0.688 147 A CB 1.248 20.089 19.000 -0.265 0.000 1.282 147 A HN 0.847 nan 8.150 nan 0.000 0.400 148 L N 0.887 121.392 121.223 -1.197 0.000 2.021 148 L HA -0.220 4.111 4.340 -0.014 0.000 0.215 148 L C 2.748 179.438 176.870 -0.300 0.000 1.074 148 L CA 2.463 56.948 54.840 -0.592 0.000 0.760 148 L CB -0.098 41.858 42.059 -0.172 0.000 0.889 148 L HN 1.043 nan 8.230 nan 0.000 0.433 149 E N -0.730 119.331 120.200 -0.232 0.000 2.409 149 E HA -0.223 4.118 4.350 -0.014 0.000 0.198 149 E C 1.768 178.313 176.600 -0.091 0.000 1.024 149 E CA 0.687 57.019 56.400 -0.113 0.000 0.861 149 E CB -0.131 29.522 29.700 -0.079 0.000 0.788 149 E HN 0.360 nan 8.360 nan 0.000 0.521 150 L N 1.449 122.595 121.223 -0.127 0.000 2.599 150 L HA 0.084 4.416 4.340 -0.014 0.000 0.230 150 L C 2.195 179.101 176.870 0.061 0.000 1.141 150 L CA 0.849 55.652 54.840 -0.062 0.000 0.877 150 L CB -0.620 41.397 42.059 -0.071 0.000 1.009 150 L HN 0.087 nan 8.230 nan 0.000 0.447 151 K N 0.727 121.171 120.400 0.073 0.000 2.089 151 K HA -0.195 4.117 4.320 -0.014 0.000 0.210 151 K C -0.627 176.085 176.600 0.186 0.000 1.048 151 K CA 1.745 58.130 56.287 0.164 0.000 0.926 151 K CB -0.627 31.911 32.500 0.063 0.000 0.714 151 K HN 0.240 nan 8.250 nan 0.000 0.448 152 P HA -0.104 nan 4.420 nan 0.000 0.226 152 P C 0.066 177.381 177.300 0.026 0.000 1.153 152 P CA 1.092 64.226 63.100 0.056 0.000 0.777 152 P CB 0.112 31.823 31.700 0.019 0.000 0.794 153 K N -1.808 118.585 120.400 -0.013 0.000 2.432 153 K HA -0.008 4.304 4.320 -0.014 0.000 0.196 153 K C 0.097 176.559 176.600 -0.230 0.000 1.038 153 K CA 0.339 56.541 56.287 -0.142 0.000 0.986 153 K CB -0.155 32.202 32.500 -0.239 0.000 0.782 153 K HN 0.254 nan 8.250 nan 0.000 0.485 154 Y N 0.888 121.058 120.300 -0.217 0.000 2.319 154 Y HA 0.288 4.828 4.550 -0.016 0.000 0.328 154 Y C 0.441 176.144 175.900 -0.328 0.000 1.133 154 Y CA -0.698 57.194 58.100 -0.346 0.000 1.265 154 Y CB 1.076 39.364 38.460 -0.287 0.000 1.218 154 Y HN -0.049 nan 8.280 nan 0.000 0.508 155 A N 3.272 125.880 122.820 -0.352 0.000 2.515 155 A HA 0.895 5.207 4.320 -0.014 0.000 0.296 155 A C -1.813 175.411 177.584 -0.600 0.000 1.094 155 A CA -0.675 51.197 52.037 -0.274 0.000 0.718 155 A CB 1.044 20.000 19.000 -0.074 0.000 1.307 155 A HN 0.556 nan 8.150 nan 0.000 0.408 156 F N -0.131 119.788 119.950 -0.053 0.000 2.588 156 F HA 0.691 5.209 4.527 -0.016 0.000 0.310 156 F C -0.120 175.627 175.800 -0.089 0.000 1.082 156 F CA -0.809 57.080 58.000 -0.185 0.000 0.929 156 F CB 2.446 41.083 39.000 -0.605 0.000 1.254 156 F HN 0.484 nan 8.300 nan 0.000 0.455 157 V N 2.739 122.730 119.914 0.127 0.000 2.841 157 V HA 0.430 4.542 4.120 -0.014 0.000 0.310 157 V C -0.991 175.192 176.094 0.150 0.000 1.090 157 V CA -0.725 61.645 62.300 0.116 0.000 0.930 157 V CB 2.028 33.894 31.823 0.072 0.000 1.014 157 V HN 0.826 nan 8.190 nan 0.000 0.425 158 N N 3.783 122.527 118.700 0.074 0.000 2.483 158 N HA 0.037 4.769 4.740 -0.014 0.000 0.264 158 N C 0.924 176.500 175.510 0.110 0.000 1.197 158 N CA 0.641 53.725 53.050 0.057 0.000 0.927 158 N CB 0.954 39.277 38.487 -0.272 0.000 1.065 158 N HN 0.865 nan 8.380 nan 0.000 0.461 159 Y N 2.847 123.195 120.300 0.081 0.000 2.256 159 Y HA -0.026 4.517 4.550 -0.012 0.000 0.288 159 Y C 1.540 177.620 175.900 0.301 0.000 1.155 159 Y CA 1.320 59.521 58.100 0.168 0.000 1.203 159 Y CB -0.213 38.153 38.460 -0.156 0.000 0.980 159 Y HN 0.474 nan 8.280 nan 0.000 0.530 160 A N 0.261 122.536 122.820 -0.908 0.000 2.379 160 A HA 0.076 4.388 4.320 -0.014 0.000 0.236 160 A C 0.114 177.627 177.584 -0.118 0.000 1.272 160 A CA 0.058 51.730 52.037 -0.607 0.000 0.886 160 A CB -0.586 17.831 19.000 -0.972 0.000 0.962 160 A HN 0.448 nan 8.150 nan 0.000 0.504 161 D N 1.334 121.763 120.400 0.050 0.000 2.412 161 D HA 0.078 4.710 4.640 -0.014 0.000 0.257 161 D C -1.334 175.011 176.300 0.075 0.000 1.217 161 D CA -1.684 52.440 54.000 0.206 0.000 0.897 161 D CB 1.147 42.132 40.800 0.309 0.000 1.132 161 D HN 0.128 nan 8.370 nan 0.000 0.493 162 P HA -0.110 nan 4.420 nan 0.000 0.228 162 P C 0.958 178.254 177.300 -0.006 0.000 1.151 162 P CA 0.632 63.730 63.100 -0.004 0.000 0.770 162 P CB 0.081 31.761 31.700 -0.033 0.000 0.786 163 S N -1.367 114.335 115.700 0.004 0.000 2.501 163 S HA 0.056 4.518 4.470 -0.014 0.000 0.220 163 S C 0.937 175.539 174.600 0.004 0.000 0.997 163 S CA -0.214 57.987 58.200 0.003 0.000 0.919 163 S CB -0.971 62.235 63.200 0.011 0.000 0.778 163 S HN 0.034 nan 8.310 nan 0.000 0.523 164 L N 2.590 123.818 121.223 0.010 0.000 2.416 164 L HA 0.253 4.585 4.340 -0.014 0.000 0.272 164 L C 0.352 177.194 176.870 -0.046 0.000 1.161 164 L CA -0.266 54.565 54.840 -0.015 0.000 0.845 164 L CB 0.363 42.419 42.059 -0.005 0.000 1.119 164 L HN 0.140 nan 8.230 nan 0.000 0.464 165 D N 5.076 125.442 120.400 -0.056 0.000 2.845 165 D HA 0.272 4.903 4.640 -0.014 0.000 0.235 165 D C -0.406 175.829 176.300 -0.109 0.000 1.158 165 D CA -0.079 53.883 54.000 -0.062 0.000 0.990 165 D CB -0.289 40.489 40.800 -0.037 0.000 1.094 165 D HN 0.352 nan 8.370 nan 0.000 0.486 166 I N -2.433 118.042 120.570 -0.159 0.000 2.969 166 I HA 0.662 4.824 4.170 -0.014 0.000 0.307 166 I C -1.146 174.796 176.117 -0.292 0.000 1.149 166 I CA -1.318 59.807 61.300 -0.292 0.000 1.008 166 I CB 2.293 40.026 38.000 -0.446 0.000 1.232 166 I HN -0.278 nan 8.210 nan 0.000 0.435 167 K N 3.159 123.333 120.400 -0.377 0.000 2.507 167 K HA 0.507 4.819 4.320 -0.014 0.000 0.251 167 K C -2.158 174.250 176.600 -0.320 0.000 0.943 167 K CA -0.190 55.948 56.287 -0.248 0.000 0.794 167 K CB 1.411 33.833 32.500 -0.131 0.000 1.188 167 K HN 0.669 nan 8.250 nan 0.000 0.428 168 W N 2.468 123.756 121.300 -0.021 0.000 2.415 168 W HA 0.358 5.010 4.660 -0.014 0.000 0.355 168 W C 0.240 176.747 176.519 -0.020 0.000 1.161 168 W CA -0.692 56.641 57.345 -0.020 0.000 1.315 168 W CB 0.831 30.298 29.460 0.013 0.000 1.261 168 W HN 0.314 nan 8.180 nan 0.000 0.636 169 E N 0.970 121.324 120.200 0.257 0.000 2.354 169 E HA 0.032 4.374 4.350 -0.014 0.000 0.269 169 E C -0.321 176.341 176.600 0.103 0.000 1.036 169 E CA -0.266 56.211 56.400 0.127 0.000 0.876 169 E CB 0.331 30.081 29.700 0.083 0.000 1.009 169 E HN 0.518 nan 8.360 nan 0.000 0.416 170 N N 1.463 120.201 118.700 0.063 0.000 2.699 170 N HA -0.232 4.500 4.740 -0.014 0.000 0.256 170 N C 0.670 176.195 175.510 0.024 0.000 0.993 170 N CA -0.096 52.973 53.050 0.032 0.000 0.759 170 N CB -0.797 37.695 38.487 0.009 0.000 0.906 170 N HN 0.514 nan 8.380 nan 0.000 0.541 171 L N 0.157 121.411 121.223 0.053 0.000 2.127 171 L HA -0.232 4.100 4.340 -0.014 0.000 0.211 171 L C 1.874 178.750 176.870 0.010 0.000 1.089 171 L CA 1.678 56.544 54.840 0.045 0.000 0.757 171 L CB -0.207 41.910 42.059 0.096 0.000 0.899 171 L HN 0.412 nan 8.230 nan 0.000 0.434 172 E N 0.143 120.348 120.200 0.009 0.000 2.171 172 E HA -0.248 4.094 4.350 -0.014 0.000 0.197 172 E C 1.441 178.027 176.600 -0.024 0.000 0.997 172 E CA 1.332 57.729 56.400 -0.004 0.000 0.810 172 E CB -0.171 29.528 29.700 -0.002 0.000 0.738 172 E HN 0.532 nan 8.360 nan 0.000 0.467 173 E N -0.056 120.123 120.200 -0.035 0.000 2.501 173 E HA 0.316 4.657 4.350 -0.014 0.000 0.201 173 E C -0.267 176.280 176.600 -0.088 0.000 1.016 173 E CA -0.094 56.273 56.400 -0.055 0.000 0.920 173 E CB 0.716 30.387 29.700 -0.048 0.000 1.023 173 E HN 0.192 nan 8.360 nan 0.000 0.474 174 A N 1.978 124.734 122.820 -0.107 0.000 2.462 174 A HA 0.041 4.352 4.320 -0.014 0.000 0.243 174 A C 0.043 177.507 177.584 -0.201 0.000 1.076 174 A CA 0.086 52.012 52.037 -0.185 0.000 0.773 174 A CB 0.223 19.073 19.000 -0.250 0.000 1.010 174 A HN 0.171 nan 8.150 nan 0.000 0.493 175 E N 2.357 122.415 120.200 -0.236 0.000 2.063 175 E HA 0.495 4.836 4.350 -0.014 0.000 0.265 175 E C -1.424 174.998 176.600 -0.297 0.000 0.919 175 E CA -0.329 55.940 56.400 -0.218 0.000 0.756 175 E CB 0.715 30.309 29.700 -0.176 0.000 1.120 175 E HN 0.405 nan 8.360 nan 0.000 0.414 176 V N 3.584 123.316 119.914 -0.304 0.000 2.604 176 V HA 0.266 4.378 4.120 -0.014 0.000 0.305 176 V C 0.225 176.163 176.094 -0.260 0.000 1.043 176 V CA -0.897 61.167 62.300 -0.393 0.000 0.888 176 V CB 1.779 33.273 31.823 -0.548 0.000 0.995 176 V HN 0.790 nan 8.190 nan 0.000 0.429 177 S N 1.990 117.546 115.700 -0.240 0.000 2.584 177 S HA 0.138 4.600 4.470 -0.014 0.000 0.270 177 S C 1.049 175.549 174.600 -0.167 0.000 1.346 177 S CA 0.260 58.359 58.200 -0.168 0.000 1.018 177 S CB 1.006 64.125 63.200 -0.135 0.000 0.899 177 S HN 0.872 nan 8.310 nan 0.000 0.542 178 E N 1.864 121.981 120.200 -0.137 0.000 2.085 178 E HA -0.187 4.154 4.350 -0.014 0.000 0.194 178 E C 2.144 178.628 176.600 -0.194 0.000 0.994 178 E CA 1.430 57.749 56.400 -0.136 0.000 0.801 178 E CB -0.655 28.980 29.700 -0.108 0.000 0.743 178 E HN 0.857 nan 8.360 nan 0.000 0.453 179 A N 1.044 123.729 122.820 -0.224 0.000 1.883 179 A HA -0.227 4.085 4.320 -0.014 0.000 0.217 179 A C 1.868 179.086 177.584 -0.611 0.000 1.186 179 A CA 1.959 53.780 52.037 -0.361 0.000 0.624 179 A CB -0.601 18.229 19.000 -0.283 0.000 0.822 179 A HN 0.284 nan 8.150 nan 0.000 0.444 180 D N -0.271 119.899 120.400 -0.384 0.000 2.178 180 D HA -0.089 4.542 4.640 -0.014 0.000 0.202 180 D C 1.848 178.049 176.300 -0.166 0.000 0.974 180 D CA 0.894 54.726 54.000 -0.280 0.000 0.841 180 D CB -0.259 40.467 40.800 -0.122 0.000 0.953 180 D HN 0.470 nan 8.370 nan 0.000 0.478 181 E N 0.435 120.550 120.200 -0.140 0.000 2.204 181 E HA -0.068 4.274 4.350 -0.014 0.000 0.195 181 E C 0.979 177.526 176.600 -0.088 0.000 0.990 181 E CA 0.574 56.975 56.400 0.003 0.000 0.821 181 E CB -0.033 29.653 29.700 -0.023 0.000 0.750 181 E HN 0.357 nan 8.360 nan 0.000 0.477 182 N N 0.418 118.983 118.700 -0.224 0.000 2.203 182 N HA -0.009 4.723 4.740 -0.014 0.000 0.207 182 N C -0.006 175.356 175.510 -0.246 0.000 1.130 182 N CA -0.004 52.912 53.050 -0.222 0.000 0.861 182 N CB 0.409 38.781 38.487 -0.191 0.000 1.005 182 N HN 0.160 nan 8.380 nan 0.000 0.507 183 H N 1.810 120.788 119.070 -0.154 0.000 2.852 183 H HA 0.114 4.661 4.556 -0.015 0.000 0.362 183 H C -1.759 173.412 175.328 -0.262 0.000 1.122 183 H CA -0.914 55.046 56.048 -0.147 0.000 1.419 183 H CB 0.018 29.776 29.762 -0.006 0.000 1.401 183 H HN 0.121 nan 8.280 nan 0.000 0.609 184 P HA 0.047 nan 4.420 nan 0.000 0.272 184 P C -0.314 176.852 177.300 -0.223 0.000 1.230 184 P CA -0.018 63.007 63.100 -0.126 0.000 0.788 184 P CB 0.434 32.161 31.700 0.046 0.000 0.949 185 F N 0.701 120.706 119.950 0.092 0.000 2.410 185 F HA 0.056 4.576 4.527 -0.013 0.000 0.334 185 F C 2.128 177.985 175.800 0.096 0.000 1.134 185 F CA -0.540 57.505 58.000 0.075 0.000 1.227 185 F CB 0.112 39.140 39.000 0.046 0.000 1.194 185 F HN 0.172 nan 8.300 nan 0.000 0.571 186 L N 2.876 124.277 121.223 0.296 0.000 2.051 186 L HA -0.277 4.055 4.340 -0.014 0.000 0.214 186 L C 2.326 179.355 176.870 0.264 0.000 1.076 186 L CA 2.077 57.059 54.840 0.237 0.000 0.758 186 L CB -0.701 41.462 42.059 0.172 0.000 0.890 186 L HN 0.697 nan 8.230 nan 0.000 0.433 187 K N -1.905 118.627 120.400 0.221 0.000 2.360 187 K HA -0.104 4.208 4.320 -0.014 0.000 0.201 187 K C 1.285 177.972 176.600 0.144 0.000 1.046 187 K CA 1.674 58.062 56.287 0.167 0.000 0.945 187 K CB -0.436 32.135 32.500 0.118 0.000 0.750 187 K HN 0.325 nan 8.250 nan 0.000 0.464 188 D N 0.742 121.245 120.400 0.172 0.000 2.350 188 D HA 0.033 4.664 4.640 -0.014 0.000 0.213 188 D C -0.278 176.099 176.300 0.129 0.000 1.031 188 D CA 0.132 54.214 54.000 0.137 0.000 0.861 188 D CB 0.381 41.269 40.800 0.147 0.000 0.926 188 D HN -0.013 nan 8.370 nan 0.000 0.520 189 V N 1.900 121.916 119.914 0.171 0.000 2.479 189 V HA -0.038 4.074 4.120 -0.014 0.000 0.281 189 V C 0.708 176.870 176.094 0.115 0.000 1.031 189 V CA -0.407 62.003 62.300 0.183 0.000 1.038 189 V CB 0.824 32.824 31.823 0.296 0.000 0.981 189 V HN -0.066 nan 8.190 nan 0.000 0.478 190 K N 7.604 128.046 120.400 0.069 0.000 2.363 190 K HA 0.216 4.527 4.320 -0.014 0.000 0.289 190 K C -2.332 174.254 176.600 -0.024 0.000 1.063 190 K CA -1.171 55.115 56.287 -0.000 0.000 0.967 190 K CB 0.405 32.911 32.500 0.009 0.000 0.987 190 K HN 0.408 nan 8.250 nan 0.000 0.473 191 P HA -0.069 nan 4.420 nan 0.000 0.266 191 P C -0.872 176.390 177.300 -0.063 0.000 1.195 191 P CA 0.103 63.076 63.100 -0.211 0.000 0.768 191 P CB 0.459 31.806 31.700 -0.588 0.000 0.838 192 L N 3.890 125.123 121.223 0.018 0.000 2.319 192 L HA 0.253 4.584 4.340 -0.014 0.000 0.280 192 L C 1.211 178.072 176.870 -0.014 0.000 1.099 192 L CA -0.248 54.591 54.840 -0.002 0.000 0.828 192 L CB 0.268 42.326 42.059 -0.003 0.000 1.150 192 L HN 0.264 nan 8.230 nan 0.000 0.442 193 R N 2.986 123.470 120.500 -0.026 0.000 2.490 193 R HA 0.127 4.458 4.340 -0.014 0.000 0.280 193 R C 0.788 177.075 176.300 -0.022 0.000 1.077 193 R CA -0.517 55.567 56.100 -0.026 0.000 1.065 193 R CB 1.058 31.342 30.300 -0.027 0.000 1.003 193 R HN 0.545 nan 8.270 nan 0.000 0.470 194 K N 1.956 122.346 120.400 -0.016 0.000 2.097 194 K HA -0.171 4.141 4.320 -0.014 0.000 0.206 194 K C 1.674 178.263 176.600 -0.018 0.000 1.049 194 K CA 1.477 57.756 56.287 -0.015 0.000 0.933 194 K CB 0.158 32.654 32.500 -0.008 0.000 0.717 194 K HN 0.630 nan 8.250 nan 0.000 0.442 195 E N 0.847 121.036 120.200 -0.017 0.000 2.347 195 E HA -0.171 4.171 4.350 -0.014 0.000 0.196 195 E C 0.512 177.100 176.600 -0.021 0.000 1.008 195 E CA 1.129 57.519 56.400 -0.017 0.000 0.852 195 E CB 0.011 29.703 29.700 -0.014 0.000 0.783 195 E HN 0.217 nan 8.360 nan 0.000 0.505 196 D N 0.794 121.178 120.400 -0.026 0.000 2.333 196 D HA 0.170 4.802 4.640 -0.014 0.000 0.208 196 D C 0.939 177.212 176.300 -0.045 0.000 0.984 196 D CA 0.166 54.147 54.000 -0.031 0.000 0.873 196 D CB 0.227 41.009 40.800 -0.030 0.000 0.935 196 D HN 0.151 nan 8.370 nan 0.000 0.521 197 L N 0.000 121.194 121.223 -0.048 0.000 2.949 197 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 197 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 197 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502