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 3hpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDGTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.191 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 R N 4.271 124.636 120.500 -0.225 0.000 2.494 2 R HA 0.875 5.215 4.340 0.001 0.000 0.305 2 R C -1.365 174.828 176.300 -0.178 0.000 0.959 2 R CA -0.506 55.356 56.100 -0.397 0.000 0.864 2 R CB 1.965 31.950 30.300 -0.524 0.000 1.159 2 R HN 0.616 nan 8.270 nan 0.000 0.446 3 I N 3.480 123.964 120.570 -0.144 0.000 2.686 3 I HA 0.443 4.613 4.170 0.001 0.000 0.295 3 I C -0.670 175.444 176.117 -0.005 0.000 1.114 3 I CA -0.781 60.496 61.300 -0.039 0.000 1.038 3 I CB 2.498 40.472 38.000 -0.043 0.000 1.238 3 I HN 0.409 nan 8.210 nan 0.000 0.420 4 I N 5.607 126.153 120.570 -0.039 0.000 2.433 4 I HA 0.414 4.585 4.170 0.001 0.000 0.292 4 I C -0.774 175.327 176.117 -0.027 0.000 1.001 4 I CA -0.680 60.593 61.300 -0.046 0.000 1.119 4 I CB 1.846 39.725 38.000 -0.202 0.000 1.289 4 I HN 0.246 nan 8.210 nan 0.000 0.438 5 L N 6.596 127.830 121.223 0.018 0.000 2.272 5 L HA 0.458 4.799 4.340 0.001 0.000 0.289 5 L C -0.838 176.052 176.870 0.034 0.000 1.032 5 L CA -0.720 54.154 54.840 0.057 0.000 0.810 5 L CB 1.301 43.357 42.059 -0.005 0.000 1.205 5 L HN 0.328 nan 8.230 nan 0.000 0.422 6 L N 2.682 123.971 121.223 0.109 0.000 2.334 6 L HA 0.945 5.286 4.340 0.001 0.000 0.276 6 L C 0.217 177.196 176.870 0.182 0.000 1.014 6 L CA -0.159 54.766 54.840 0.142 0.000 0.815 6 L CB 1.888 44.056 42.059 0.182 0.000 1.268 6 L HN 0.693 nan 8.230 nan 0.000 0.428 7 G N 1.273 110.173 108.800 0.166 0.000 2.358 7 G HA2 0.543 4.503 3.960 0.001 0.000 0.303 7 G HA3 0.543 4.503 3.960 0.001 0.000 0.303 7 G C -1.280 173.472 174.900 -0.248 0.000 1.537 7 G CA -0.292 44.845 45.100 0.062 0.000 0.928 7 G HN 0.801 nan 8.290 nan 0.000 0.656 8 A N 0.867 123.290 122.820 -0.662 0.000 2.455 8 A HA 0.652 4.972 4.320 0.001 0.000 0.244 8 A C -1.934 175.316 177.584 -0.555 0.000 1.099 8 A CA -0.358 50.950 52.037 -1.216 0.000 0.786 8 A CB -0.512 17.974 19.000 -0.857 0.000 1.051 8 A HN 0.511 nan 8.150 nan 0.000 0.508 9 P HA 0.248 nan 4.420 nan 0.000 0.264 9 P C 0.874 178.079 177.300 -0.157 0.000 1.193 9 P CA 1.900 64.874 63.100 -0.209 0.000 0.763 9 P CB 0.464 32.081 31.700 -0.138 0.000 0.810 10 G N 2.905 111.636 108.800 -0.115 0.000 2.155 10 G HA2 -0.338 3.623 3.960 0.001 0.000 0.257 10 G HA3 -0.338 3.623 3.960 0.001 0.000 0.257 10 G C 1.150 176.007 174.900 -0.071 0.000 0.983 10 G CA 0.395 45.455 45.100 -0.066 0.000 0.676 10 G HN 0.669 nan 8.290 nan 0.000 0.528 11 A N -0.537 122.208 122.820 -0.124 0.000 2.019 11 A HA 0.446 4.767 4.320 0.001 0.000 0.219 11 A C 2.658 180.220 177.584 -0.037 0.000 1.164 11 A CA 2.421 54.413 52.037 -0.075 0.000 0.644 11 A CB -0.364 18.580 19.000 -0.094 0.000 0.805 11 A HN 2.522 nan 8.150 nan 0.000 0.449 12 G N -1.647 107.059 108.800 -0.158 0.000 2.151 12 G HA2 -0.160 3.800 3.960 0.001 0.000 0.140 12 G HA3 -0.160 3.800 3.960 0.001 0.000 0.140 12 G C 0.737 175.440 174.900 -0.329 0.000 1.020 12 G CA 0.470 45.503 45.100 -0.112 0.000 0.688 12 G HN 0.447 nan 8.290 nan 0.000 0.500 13 K N 0.220 120.235 120.400 -0.642 0.000 2.026 13 K HA 0.012 4.332 4.320 0.001 0.000 0.208 13 K C 2.714 179.109 176.600 -0.342 0.000 1.048 13 K CA 1.439 57.250 56.287 -0.793 0.000 0.929 13 K CB -0.280 31.817 32.500 -0.671 0.000 0.713 13 K HN 0.346 nan 8.250 nan 0.000 0.439 14 G N 0.700 109.352 108.800 -0.246 0.000 2.408 14 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 14 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 14 G C 1.484 176.262 174.900 -0.205 0.000 1.150 14 G CA 1.181 46.174 45.100 -0.179 0.000 0.776 14 G HN 0.205 nan 8.290 nan 0.000 0.542 15 T N 0.866 115.297 114.554 -0.205 0.000 2.684 15 T HA -0.119 4.231 4.350 0.001 0.000 0.267 15 T C 2.458 176.934 174.700 -0.373 0.000 1.036 15 T CA 1.403 63.346 62.100 -0.262 0.000 1.148 15 T CB -0.135 68.650 68.868 -0.138 0.000 0.863 15 T HN 0.142 nan 8.240 nan 0.000 0.436 16 Q N 0.424 120.137 119.800 -0.144 0.000 2.245 16 Q HA 0.226 4.567 4.340 0.001 0.000 0.201 16 Q C 2.617 178.593 176.000 -0.040 0.000 0.955 16 Q CA 0.961 56.765 55.803 0.000 0.000 0.870 16 Q CB -0.614 28.328 28.738 0.339 0.000 0.945 16 Q HN 0.566 nan 8.270 nan 0.000 0.461 17 A N 1.016 123.788 122.820 -0.079 0.000 1.972 17 A HA -0.206 4.114 4.320 0.001 0.000 0.219 17 A C 2.017 179.554 177.584 -0.079 0.000 1.169 17 A CA 1.134 53.145 52.037 -0.045 0.000 0.635 17 A CB -0.207 18.756 19.000 -0.062 0.000 0.810 17 A HN 0.208 nan 8.150 nan 0.000 0.446 18 Q N -0.802 118.853 119.800 -0.241 0.000 2.084 18 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 18 Q C 1.789 177.734 176.000 -0.091 0.000 0.978 18 Q CA 1.365 57.024 55.803 -0.239 0.000 0.844 18 Q CB -0.627 27.861 28.738 -0.417 0.000 0.898 18 Q HN 0.722 nan 8.270 nan 0.000 0.426 19 F N 0.249 120.220 119.950 0.035 0.000 2.186 19 F HA -0.037 4.491 4.527 0.001 0.000 0.299 19 F C 2.275 178.120 175.800 0.075 0.000 1.090 19 F CA 0.120 58.144 58.000 0.040 0.000 1.307 19 F CB -0.756 38.268 39.000 0.041 0.000 1.019 19 F HN -0.001 nan 8.300 nan 0.000 0.489 20 I N -0.618 120.119 120.570 0.278 0.000 2.439 20 I HA -0.284 3.887 4.170 0.001 0.000 0.251 20 I C 2.531 178.814 176.117 0.278 0.000 1.139 20 I CA 1.019 62.508 61.300 0.316 0.000 1.438 20 I CB -0.285 37.826 38.000 0.185 0.000 1.085 20 I HN 0.155 nan 8.210 nan 0.000 0.427 21 M N 0.777 120.475 119.600 0.162 0.000 2.123 21 M HA -0.208 4.273 4.480 0.001 0.000 0.263 21 M C 2.043 178.407 176.300 0.107 0.000 1.069 21 M CA 1.906 57.279 55.300 0.121 0.000 1.133 21 M CB -0.081 32.562 32.600 0.072 0.000 1.356 21 M HN 0.096 nan 8.290 nan 0.000 0.415 22 E N 0.083 120.344 120.200 0.100 0.000 2.110 22 E HA -0.207 4.143 4.350 0.001 0.000 0.193 22 E C 2.001 178.612 176.600 0.018 0.000 0.988 22 E CA 0.975 57.416 56.400 0.068 0.000 0.804 22 E CB -0.124 29.633 29.700 0.096 0.000 0.745 22 E HN 0.371 nan 8.360 nan 0.000 0.458 23 K N 0.095 120.490 120.400 -0.008 0.000 2.211 23 K HA -0.038 4.282 4.320 0.001 0.000 0.201 23 K C 0.950 177.319 176.600 -0.384 0.000 1.052 23 K CA 0.934 57.085 56.287 -0.226 0.000 0.973 23 K CB 0.272 32.575 32.500 -0.328 0.000 0.766 23 K HN 0.202 nan 8.250 nan 0.000 0.466 24 Y N -0.353 119.958 120.300 0.017 0.000 2.467 24 Y HA 0.253 4.804 4.550 0.001 0.000 0.250 24 Y C 0.930 176.839 175.900 0.014 0.000 1.155 24 Y CA 0.166 58.270 58.100 0.007 0.000 1.249 24 Y CB 0.673 39.129 38.460 -0.007 0.000 1.146 24 Y HN 0.203 nan 8.280 nan 0.000 0.524 25 G N 2.357 111.226 108.800 0.115 0.000 2.366 25 G HA2 -0.295 3.666 3.960 0.001 0.000 0.299 25 G HA3 -0.295 3.666 3.960 0.001 0.000 0.299 25 G C -0.049 174.908 174.900 0.096 0.000 1.020 25 G CA 0.712 45.862 45.100 0.084 0.000 1.026 25 G HN 0.543 nan 8.290 nan 0.000 0.512 26 I N -2.876 117.762 120.570 0.112 0.000 2.545 26 I HA 0.708 4.879 4.170 0.001 0.000 0.292 26 I C -2.527 173.653 176.117 0.106 0.000 1.040 26 I CA -3.479 57.884 61.300 0.104 0.000 1.068 26 I CB 2.363 40.415 38.000 0.087 0.000 1.251 26 I HN -0.144 nan 8.210 nan 0.000 0.424 27 P HA 0.055 nan 4.420 nan 0.000 0.268 27 P C -1.194 176.167 177.300 0.100 0.000 1.205 27 P CA -0.060 63.095 63.100 0.092 0.000 0.771 27 P CB 0.553 32.303 31.700 0.082 0.000 0.858 28 Q N 3.022 122.858 119.800 0.060 0.000 2.294 28 Q HA 0.300 4.640 4.340 0.001 0.000 0.257 28 Q C -0.866 175.147 176.000 0.022 0.000 0.955 28 Q CA -0.313 55.518 55.803 0.047 0.000 0.936 28 Q CB 0.229 28.977 28.738 0.016 0.000 1.188 28 Q HN 0.433 nan 8.270 nan 0.000 0.420 29 I N 3.646 124.231 120.570 0.025 0.000 2.361 29 I HA 0.141 4.311 4.170 0.001 0.000 0.282 29 I C -0.191 175.913 176.117 -0.021 0.000 1.075 29 I CA -0.366 60.915 61.300 -0.031 0.000 1.205 29 I CB 1.271 39.215 38.000 -0.093 0.000 1.406 29 I HN 0.447 nan 8.210 nan 0.000 0.481 30 S N 3.393 119.076 115.700 -0.029 0.000 2.422 30 S HA 0.234 4.704 4.470 0.001 0.000 0.308 30 S C 1.257 175.843 174.600 -0.024 0.000 1.097 30 S CA -0.490 57.698 58.200 -0.020 0.000 1.099 30 S CB 0.980 64.162 63.200 -0.030 0.000 0.976 30 S HN 0.724 nan 8.310 nan 0.000 0.471 31 T N 2.731 117.285 114.554 0.001 0.000 2.942 31 T HA 0.080 4.430 4.350 0.001 0.000 0.265 31 T C 2.033 176.733 174.700 0.000 0.000 1.062 31 T CA 0.941 63.043 62.100 0.004 0.000 1.139 31 T CB -0.878 68.031 68.868 0.067 0.000 0.883 31 T HN 0.685 nan 8.240 nan 0.000 0.468 32 G N 1.821 110.621 108.800 -0.000 0.000 2.446 32 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 32 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 32 G C 1.353 176.241 174.900 -0.020 0.000 1.168 32 G CA 1.049 46.144 45.100 -0.010 0.000 0.771 32 G HN 0.426 nan 8.290 nan 0.000 0.551 33 D N 0.403 120.786 120.400 -0.027 0.000 2.097 33 D HA -0.071 4.570 4.640 0.001 0.000 0.195 33 D C 2.710 178.989 176.300 -0.036 0.000 0.989 33 D CA 0.861 54.840 54.000 -0.034 0.000 0.827 33 D CB -0.302 40.475 40.800 -0.038 0.000 0.966 33 D HN 0.307 nan 8.370 nan 0.000 0.456 34 M N -0.049 119.529 119.600 -0.037 0.000 2.117 34 M HA -0.111 4.370 4.480 0.001 0.000 0.262 34 M C 2.349 178.628 176.300 -0.034 0.000 1.065 34 M CA 1.017 56.292 55.300 -0.042 0.000 1.114 34 M CB -0.268 32.299 32.600 -0.054 0.000 1.361 34 M HN 0.007 nan 8.290 nan 0.000 0.408 35 L N -0.510 120.698 121.223 -0.026 0.000 2.027 35 L HA -0.187 4.154 4.340 0.001 0.000 0.206 35 L C 2.663 179.521 176.870 -0.020 0.000 1.074 35 L CA 1.356 56.185 54.840 -0.019 0.000 0.745 35 L CB -0.603 41.451 42.059 -0.009 0.000 0.898 35 L HN 0.243 nan 8.230 nan 0.000 0.433 36 R N -0.194 120.293 120.500 -0.021 0.000 2.105 36 R HA -0.163 4.177 4.340 0.001 0.000 0.239 36 R C 2.359 178.642 176.300 -0.028 0.000 1.135 36 R CA 1.378 57.464 56.100 -0.023 0.000 0.967 36 R CB -0.424 29.861 30.300 -0.025 0.000 0.861 36 R HN 0.389 nan 8.270 nan 0.000 0.442 37 A N 0.816 123.617 122.820 -0.032 0.000 1.897 37 A HA -0.006 4.315 4.320 0.001 0.000 0.215 37 A C 2.317 179.883 177.584 -0.030 0.000 1.181 37 A CA 1.326 53.343 52.037 -0.035 0.000 0.620 37 A CB -0.476 18.500 19.000 -0.040 0.000 0.821 37 A HN 0.374 nan 8.150 nan 0.000 0.443 38 A N -0.349 122.455 122.820 -0.028 0.000 1.902 38 A HA -0.018 4.302 4.320 0.001 0.000 0.217 38 A C 2.214 179.786 177.584 -0.020 0.000 1.181 38 A CA 1.809 53.832 52.037 -0.024 0.000 0.623 38 A CB -0.961 18.024 19.000 -0.024 0.000 0.818 38 A HN 0.370 nan 8.150 nan 0.000 0.443 39 V N 0.205 120.107 119.914 -0.019 0.000 2.287 39 V HA -0.301 3.820 4.120 0.001 0.000 0.248 39 V C 2.554 178.638 176.094 -0.017 0.000 1.053 39 V CA 2.499 64.789 62.300 -0.016 0.000 1.027 39 V CB -0.671 31.143 31.823 -0.015 0.000 0.646 39 V HN 0.701 nan 8.190 nan 0.000 0.447 40 K N 0.591 120.979 120.400 -0.021 0.000 2.057 40 K HA -0.173 4.147 4.320 0.001 0.000 0.207 40 K C 2.119 178.707 176.600 -0.020 0.000 1.049 40 K CA 1.840 58.114 56.287 -0.022 0.000 0.931 40 K CB -0.187 32.296 32.500 -0.028 0.000 0.714 40 K HN 0.608 nan 8.250 nan 0.000 0.440 41 S N -1.322 114.365 115.700 -0.021 0.000 2.556 41 S HA 0.160 4.631 4.470 0.001 0.000 0.216 41 S C 1.042 175.632 174.600 -0.017 0.000 0.970 41 S CA 0.299 58.488 58.200 -0.019 0.000 0.912 41 S CB 0.537 63.724 63.200 -0.021 0.000 0.790 41 S HN 0.505 nan 8.310 nan 0.000 0.504 42 G N 1.413 110.203 108.800 -0.016 0.000 2.198 42 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 42 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 42 G C 0.033 174.925 174.900 -0.014 0.000 1.025 42 G CA 0.215 45.307 45.100 -0.014 0.000 0.769 42 G HN 0.706 nan 8.290 nan 0.000 0.507 43 S N 0.269 115.959 115.700 -0.017 0.000 2.558 43 S HA 0.233 4.703 4.470 0.001 0.000 0.288 43 S C 1.425 176.015 174.600 -0.016 0.000 1.318 43 S CA -0.149 58.040 58.200 -0.018 0.000 1.056 43 S CB 1.318 64.505 63.200 -0.022 0.000 0.853 43 S HN 0.355 nan 8.310 nan 0.000 0.505 44 E N 0.715 120.906 120.200 -0.015 0.000 2.085 44 E HA -0.123 4.228 4.350 0.001 0.000 0.194 44 E C 0.665 177.257 176.600 -0.014 0.000 0.994 44 E CA 0.773 57.165 56.400 -0.013 0.000 0.801 44 E CB -0.154 29.538 29.700 -0.013 0.000 0.743 44 E HN 0.459 nan 8.360 nan 0.000 0.453 45 L N 0.223 121.435 121.223 -0.018 0.000 2.375 45 L HA 0.313 4.653 4.340 0.001 0.000 0.276 45 L C 0.856 177.714 176.870 -0.021 0.000 1.162 45 L CA 0.829 55.657 54.840 -0.020 0.000 0.991 45 L CB 0.254 42.298 42.059 -0.026 0.000 1.315 45 L HN 0.230 nan 8.230 nan 0.000 0.431 46 G N 2.571 111.361 108.800 -0.016 0.000 2.551 46 G HA2 -0.238 3.722 3.960 0.001 0.000 0.186 46 G HA3 -0.238 3.722 3.960 0.001 0.000 0.186 46 G C 1.077 175.969 174.900 -0.013 0.000 1.002 46 G CA 0.150 45.241 45.100 -0.015 0.000 0.723 46 G HN 0.600 nan 8.290 nan 0.000 0.481 47 K N 0.450 120.843 120.400 -0.013 0.000 2.152 47 K HA -0.070 4.250 4.320 0.001 0.000 0.206 47 K C 1.825 178.420 176.600 -0.008 0.000 1.048 47 K CA 1.757 58.037 56.287 -0.011 0.000 0.933 47 K CB -0.287 32.207 32.500 -0.011 0.000 0.721 47 K HN 0.352 nan 8.250 nan 0.000 0.447 48 Q N 0.758 120.554 119.800 -0.007 0.000 2.561 48 Q HA 0.013 4.353 4.340 0.001 0.000 0.217 48 Q C 1.702 177.701 176.000 -0.003 0.000 0.980 48 Q CA 1.145 56.945 55.803 -0.004 0.000 0.927 48 Q CB -0.157 28.579 28.738 -0.003 0.000 0.980 48 Q HN 0.542 nan 8.270 nan 0.000 0.525 49 A N 0.356 123.174 122.820 -0.004 0.000 2.132 49 A HA -0.050 4.270 4.320 0.001 0.000 0.213 49 A C 1.845 179.428 177.584 -0.002 0.000 1.154 49 A CA 0.506 52.542 52.037 -0.002 0.000 0.753 49 A CB -0.187 18.811 19.000 -0.003 0.000 0.826 49 A HN 0.269 nan 8.150 nan 0.000 0.469 50 K N 0.323 120.720 120.400 -0.004 0.000 2.030 50 K HA -0.291 4.029 4.320 0.001 0.000 0.222 50 K C 1.127 177.725 176.600 -0.002 0.000 1.056 50 K CA 2.352 58.636 56.287 -0.004 0.000 0.957 50 K CB -0.252 32.245 32.500 -0.005 0.000 0.727 50 K HN 0.372 nan 8.250 nan 0.000 0.452 51 D N 0.051 120.450 120.400 -0.001 0.000 2.194 51 D HA -0.049 4.592 4.640 0.001 0.000 0.204 51 D C 1.972 178.273 176.300 0.002 0.000 0.964 51 D CA 0.895 54.895 54.000 0.000 0.000 0.846 51 D CB -0.072 40.728 40.800 0.001 0.000 0.962 51 D HN 0.346 nan 8.370 nan 0.000 0.490 52 I N 0.509 121.081 120.570 0.003 0.000 2.142 52 I HA -0.260 3.910 4.170 0.001 0.000 0.240 52 I C 2.464 178.585 176.117 0.006 0.000 1.078 52 I CA 0.981 62.284 61.300 0.005 0.000 1.343 52 I CB -0.293 37.711 38.000 0.006 0.000 1.046 52 I HN -0.053 nan 8.210 nan 0.000 0.405 53 M N 0.152 119.754 119.600 0.004 0.000 2.159 53 M HA -0.209 4.272 4.480 0.001 0.000 0.263 53 M C 1.620 177.922 176.300 0.004 0.000 1.063 53 M CA 1.665 56.968 55.300 0.004 0.000 1.110 53 M CB -0.615 31.985 32.600 0.001 0.000 1.374 53 M HN 0.148 nan 8.290 nan 0.000 0.411 54 D N 0.644 121.046 120.400 0.002 0.000 2.264 54 D HA -0.029 4.611 4.640 0.001 0.000 0.208 54 D C 1.730 178.033 176.300 0.005 0.000 0.966 54 D CA 1.048 55.050 54.000 0.002 0.000 0.864 54 D CB -0.014 40.786 40.800 0.001 0.000 0.933 54 D HN 0.323 nan 8.370 nan 0.000 0.499 55 A N -0.569 122.254 122.820 0.006 0.000 2.208 55 A HA 0.409 4.729 4.320 0.001 0.000 0.209 55 A C 1.835 179.425 177.584 0.011 0.000 1.161 55 A CA 1.035 53.077 52.037 0.008 0.000 0.782 55 A CB -0.208 18.797 19.000 0.008 0.000 0.816 55 A HN 0.233 nan 8.150 nan 0.000 0.477 56 G N -0.842 107.964 108.800 0.011 0.000 2.159 56 G HA2 -0.254 3.706 3.960 0.001 0.000 0.256 56 G HA3 -0.254 3.706 3.960 0.001 0.000 0.256 56 G C 0.166 175.077 174.900 0.018 0.000 0.977 56 G CA 0.624 45.733 45.100 0.015 0.000 0.652 56 G HN 0.589 nan 8.290 nan 0.000 0.531 57 K N -0.196 120.213 120.400 0.015 0.000 2.118 57 K HA 0.695 5.015 4.320 0.001 0.000 0.254 57 K C 0.772 177.380 176.600 0.014 0.000 0.961 57 K CA -0.879 55.417 56.287 0.015 0.000 0.876 57 K CB 1.330 33.837 32.500 0.012 0.000 1.077 57 K HN 0.142 nan 8.250 nan 0.000 0.440 58 L N 2.254 123.485 121.223 0.014 0.000 2.416 58 L HA 0.143 4.484 4.340 0.001 0.000 0.272 58 L C 0.154 177.031 176.870 0.013 0.000 1.161 58 L CA -0.650 54.198 54.840 0.014 0.000 0.845 58 L CB 0.661 42.725 42.059 0.008 0.000 1.119 58 L HN 0.309 nan 8.230 nan 0.000 0.464 59 V N 1.410 121.334 119.914 0.017 0.000 3.051 59 V HA 0.050 4.171 4.120 0.001 0.000 0.306 59 V C 0.830 176.936 176.094 0.019 0.000 1.083 59 V CA -0.567 61.743 62.300 0.017 0.000 1.104 59 V CB 1.473 33.308 31.823 0.019 0.000 1.027 59 V HN 0.955 nan 8.190 nan 0.000 0.483 60 T N 0.253 114.817 114.554 0.017 0.000 2.939 60 T HA -0.033 4.317 4.350 0.001 0.000 0.319 60 T C 0.823 175.540 174.700 0.028 0.000 1.082 60 T CA -0.245 61.865 62.100 0.017 0.000 1.133 60 T CB 0.284 69.160 68.868 0.014 0.000 1.019 60 T HN 0.675 nan 8.240 nan 0.000 0.548 61 D N 1.459 121.874 120.400 0.025 0.000 2.116 61 D HA -0.166 4.475 4.640 0.001 0.000 0.193 61 D C 2.113 178.450 176.300 0.061 0.000 0.998 61 D CA 2.041 56.067 54.000 0.042 0.000 0.836 61 D CB -0.224 40.589 40.800 0.022 0.000 0.951 61 D HN 0.998 nan 8.370 nan 0.000 0.449 62 E N 0.434 120.658 120.200 0.039 0.000 2.110 62 E HA -0.159 4.191 4.350 0.001 0.000 0.193 62 E C 2.305 178.923 176.600 0.030 0.000 0.988 62 E CA 0.584 57.005 56.400 0.035 0.000 0.804 62 E CB -0.541 29.172 29.700 0.021 0.000 0.745 62 E HN 0.183 nan 8.360 nan 0.000 0.458 63 L N 0.922 122.160 121.223 0.026 0.000 1.994 63 L HA -0.160 4.181 4.340 0.001 0.000 0.208 63 L C 2.495 179.375 176.870 0.015 0.000 1.071 63 L CA 1.272 56.120 54.840 0.015 0.000 0.745 63 L CB -0.152 41.915 42.059 0.013 0.000 0.892 63 L HN 0.083 nan 8.230 nan 0.000 0.431 64 V N -0.415 119.528 119.914 0.048 0.000 2.427 64 V HA -0.274 3.846 4.120 0.001 0.000 0.248 64 V C 2.333 178.444 176.094 0.028 0.000 1.051 64 V CA 1.784 64.121 62.300 0.062 0.000 1.048 64 V CB -0.373 31.545 31.823 0.159 0.000 0.666 64 V HN 0.374 nan 8.190 nan 0.000 0.456 65 I N 0.591 121.229 120.570 0.113 0.000 2.163 65 I HA -0.298 3.872 4.170 0.001 0.000 0.243 65 I C 2.683 178.763 176.117 -0.061 0.000 1.085 65 I CA 1.660 63.001 61.300 0.067 0.000 1.347 65 I CB -0.571 37.507 38.000 0.130 0.000 1.044 65 I HN 0.315 nan 8.210 nan 0.000 0.408 66 A N 0.794 123.593 122.820 -0.035 0.000 1.902 66 A HA -0.180 4.140 4.320 0.001 0.000 0.217 66 A C 2.301 179.830 177.584 -0.091 0.000 1.181 66 A CA 1.464 53.469 52.037 -0.053 0.000 0.623 66 A CB -0.859 18.123 19.000 -0.030 0.000 0.818 66 A HN 0.383 nan 8.150 nan 0.000 0.443 67 L N -0.710 120.454 121.223 -0.098 0.000 2.046 67 L HA -0.163 4.178 4.340 0.001 0.000 0.208 67 L C 2.547 179.301 176.870 -0.193 0.000 1.077 67 L CA 1.115 55.883 54.840 -0.120 0.000 0.747 67 L CB -0.436 41.566 42.059 -0.095 0.000 0.896 67 L HN 0.261 nan 8.230 nan 0.000 0.432 68 V N -0.223 119.507 119.914 -0.306 0.000 2.358 68 V HA -0.282 3.838 4.120 0.001 0.000 0.246 68 V C 2.534 178.418 176.094 -0.349 0.000 1.047 68 V CA 1.673 63.701 62.300 -0.453 0.000 1.035 68 V CB -0.456 30.805 31.823 -0.936 0.000 0.658 68 V HN 0.421 nan 8.190 nan 0.000 0.452 69 K N 0.173 120.415 120.400 -0.263 0.000 2.009 69 K HA -0.287 4.033 4.320 0.001 0.000 0.210 69 K C 2.263 178.772 176.600 -0.151 0.000 1.049 69 K CA 2.279 58.459 56.287 -0.178 0.000 0.929 69 K CB -0.222 32.214 32.500 -0.108 0.000 0.714 69 K HN 0.571 nan 8.250 nan 0.000 0.440 70 E N 0.236 120.358 120.200 -0.130 0.000 2.038 70 E HA -0.281 4.070 4.350 0.001 0.000 0.195 70 E C 2.159 178.688 176.600 -0.118 0.000 1.000 70 E CA 1.439 57.778 56.400 -0.102 0.000 0.803 70 E CB -0.091 29.558 29.700 -0.084 0.000 0.750 70 E HN 0.113 nan 8.360 nan 0.000 0.448 71 R N 0.789 121.199 120.500 -0.150 0.000 2.096 71 R HA -0.037 4.304 4.340 0.001 0.000 0.235 71 R C 2.157 178.350 176.300 -0.178 0.000 1.127 71 R CA 1.271 57.280 56.100 -0.151 0.000 0.968 71 R CB -0.569 29.630 30.300 -0.168 0.000 0.861 71 R HN 0.375 nan 8.270 nan 0.000 0.440 72 I N -0.210 120.212 120.570 -0.246 0.000 3.059 72 I HA 0.015 4.186 4.170 0.001 0.000 0.270 72 I C 1.330 177.338 176.117 -0.182 0.000 1.238 72 I CA 0.776 61.883 61.300 -0.322 0.000 1.478 72 I CB -0.005 37.701 38.000 -0.491 0.000 1.097 72 I HN 0.305 nan 8.210 nan 0.000 0.455 73 A N -0.172 122.573 122.820 -0.124 0.000 2.206 73 A HA 0.001 4.321 4.320 0.001 0.000 0.211 73 A C 1.011 178.569 177.584 -0.043 0.000 1.158 73 A CA 0.150 52.147 52.037 -0.066 0.000 0.761 73 A CB -0.291 18.676 19.000 -0.056 0.000 0.801 73 A HN 0.437 nan 8.150 nan 0.000 0.473 74 Q N -0.071 119.697 119.800 -0.053 0.000 2.327 74 Q HA 0.107 4.447 4.340 0.001 0.000 0.254 74 Q C 0.351 176.346 176.000 -0.009 0.000 0.952 74 Q CA -0.353 55.432 55.803 -0.031 0.000 0.884 74 Q CB 0.884 29.598 28.738 -0.039 0.000 1.224 74 Q HN 0.416 nan 8.270 nan 0.000 0.422 75 E N 1.900 122.102 120.200 0.003 0.000 2.418 75 E HA -0.161 4.189 4.350 0.001 0.000 0.197 75 E C 0.727 177.345 176.600 0.031 0.000 1.026 75 E CA 0.722 57.133 56.400 0.018 0.000 0.862 75 E CB 0.295 30.004 29.700 0.015 0.000 0.799 75 E HN 0.663 nan 8.360 nan 0.000 0.518 76 D N -0.735 119.681 120.400 0.027 0.000 2.309 76 D HA -0.142 4.499 4.640 0.001 0.000 0.212 76 D C 1.327 177.670 176.300 0.071 0.000 0.968 76 D CA 0.463 54.487 54.000 0.041 0.000 0.882 76 D CB -0.746 40.073 40.800 0.031 0.000 0.918 76 D HN 0.087 nan 8.370 nan 0.000 0.503 77 C N -0.180 119.169 119.300 0.081 0.000 2.697 77 C HA 0.333 4.793 4.460 0.001 0.000 0.267 77 C C 2.254 177.359 174.990 0.193 0.000 1.278 77 C CA -0.690 58.433 59.018 0.174 0.000 1.708 77 C CB -1.486 26.329 27.740 0.124 0.000 1.860 77 C HN 0.307 nan 8.230 nan 0.000 0.589 78 R N 1.862 122.429 120.500 0.111 0.000 2.127 78 R HA -0.075 4.265 4.340 0.001 0.000 0.238 78 R C 1.184 177.535 176.300 0.085 0.000 1.134 78 R CA 1.174 57.328 56.100 0.091 0.000 0.975 78 R CB -0.003 30.331 30.300 0.058 0.000 0.865 78 R HN 0.505 nan 8.270 nan 0.000 0.447 79 N N -0.633 118.114 118.700 0.077 0.000 2.203 79 N HA 0.158 4.898 4.740 0.001 0.000 0.207 79 N C -0.287 175.237 175.510 0.022 0.000 1.130 79 N CA 0.814 53.893 53.050 0.048 0.000 0.861 79 N CB 1.726 40.240 38.487 0.044 0.000 1.005 79 N HN 0.337 nan 8.380 nan 0.000 0.507 80 G N 0.769 109.588 108.800 0.032 0.000 2.339 80 G HA2 0.275 4.236 3.960 0.001 0.000 0.381 80 G HA3 0.275 4.236 3.960 0.001 0.000 0.381 80 G C -1.739 173.177 174.900 0.026 0.000 1.400 80 G CA -1.020 44.013 45.100 -0.111 0.000 1.002 80 G HN 0.093 nan 8.290 nan 0.000 0.633 81 F N -1.771 118.192 119.950 0.022 0.000 2.741 81 F HA 0.829 5.357 4.527 0.001 0.000 0.311 81 F C -1.382 174.426 175.800 0.013 0.000 1.149 81 F CA -1.557 56.452 58.000 0.015 0.000 0.930 81 F CB 1.706 40.709 39.000 0.005 0.000 1.312 81 F HN 0.646 nan 8.300 nan 0.000 0.450 82 L N 3.005 124.395 121.223 0.278 0.000 2.319 82 L HA 0.657 4.997 4.340 0.001 0.000 0.281 82 L C -1.444 175.555 176.870 0.215 0.000 1.005 82 L CA -0.666 54.281 54.840 0.178 0.000 0.828 82 L CB 1.304 43.415 42.059 0.086 0.000 1.227 82 L HN 0.706 nan 8.230 nan 0.000 0.415 83 L N 4.656 126.019 121.223 0.234 0.000 2.290 83 L HA 0.381 4.721 4.340 0.001 0.000 0.284 83 L C -0.601 176.335 176.870 0.109 0.000 1.078 83 L CA -0.114 54.839 54.840 0.189 0.000 0.815 83 L CB 0.955 43.175 42.059 0.269 0.000 1.162 83 L HN 0.559 nan 8.230 nan 0.000 0.435 84 D N 2.572 123.017 120.400 0.076 0.000 2.375 84 D HA 0.476 5.116 4.640 0.001 0.000 0.259 84 D C 0.567 176.885 176.300 0.029 0.000 1.235 84 D CA 0.322 54.334 54.000 0.019 0.000 0.924 84 D CB 1.038 41.827 40.800 -0.019 0.000 1.143 84 D HN 0.659 nan 8.370 nan 0.000 0.529 85 G N 2.526 111.354 108.800 0.048 0.000 2.211 85 G HA2 -0.163 3.798 3.960 0.001 0.000 0.201 85 G HA3 -0.163 3.798 3.960 0.001 0.000 0.201 85 G C -0.165 174.822 174.900 0.144 0.000 0.997 85 G CA -0.157 44.982 45.100 0.065 0.000 0.652 85 G HN 0.466 nan 8.290 nan 0.000 0.500 86 F N 2.051 121.999 119.950 -0.002 0.000 2.565 86 F HA 0.726 5.253 4.527 0.001 0.000 0.313 86 F C -2.451 173.363 175.800 0.023 0.000 1.091 86 F CA -2.416 55.587 58.000 0.006 0.000 0.915 86 F CB 2.232 41.228 39.000 -0.007 0.000 1.208 86 F HN -0.088 nan 8.300 nan 0.000 0.453 87 P HA 0.302 nan 4.420 nan 0.000 0.272 87 P C -0.553 176.520 177.300 -0.379 0.000 1.230 87 P CA -0.048 62.474 63.100 -0.962 0.000 0.788 87 P CB 1.019 32.320 31.700 -0.665 0.000 0.949 88 R N -0.136 120.159 120.500 -0.343 0.000 2.469 88 R HA 0.196 4.536 4.340 0.001 0.000 0.250 88 R C 0.134 176.341 176.300 -0.154 0.000 0.909 88 R CA 0.588 56.601 56.100 -0.146 0.000 1.050 88 R CB 0.175 30.441 30.300 -0.057 0.000 1.256 88 R HN 0.655 nan 8.270 nan 0.000 0.550 89 T N -3.504 110.922 114.554 -0.213 0.000 2.865 89 T HA 0.333 4.684 4.350 0.001 0.000 0.294 89 T C 1.068 175.623 174.700 -0.242 0.000 1.119 89 T CA -0.879 61.113 62.100 -0.181 0.000 1.007 89 T CB 0.934 69.726 68.868 -0.126 0.000 1.225 89 T HN -0.198 nan 8.240 nan 0.000 0.515 90 I N 0.675 121.127 120.570 -0.197 0.000 2.226 90 I HA 0.004 4.175 4.170 0.001 0.000 0.245 90 I C -0.813 175.186 176.117 -0.197 0.000 1.100 90 I CA 0.773 61.935 61.300 -0.230 0.000 1.374 90 I CB -2.231 35.714 38.000 -0.092 0.000 1.057 90 I HN 0.511 nan 8.210 nan 0.000 0.413 91 P HA -0.140 nan 4.420 nan 0.000 0.218 91 P C 1.738 178.981 177.300 -0.095 0.000 1.149 91 P CA 1.291 64.347 63.100 -0.074 0.000 0.817 91 P CB -0.039 31.635 31.700 -0.043 0.000 0.785 92 Q N -0.646 119.052 119.800 -0.169 0.000 2.084 92 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 92 Q C 2.223 178.043 176.000 -0.300 0.000 0.978 92 Q CA 1.737 57.389 55.803 -0.251 0.000 0.844 92 Q CB -0.716 27.720 28.738 -0.504 0.000 0.898 92 Q HN 0.173 nan 8.270 nan 0.000 0.426 93 A N 1.332 123.921 122.820 -0.384 0.000 1.902 93 A HA -0.221 4.099 4.320 0.001 0.000 0.217 93 A C 1.649 179.142 177.584 -0.151 0.000 1.181 93 A CA 1.727 53.527 52.037 -0.396 0.000 0.623 93 A CB -0.457 17.927 19.000 -1.025 0.000 0.818 93 A HN 0.249 nan 8.150 nan 0.000 0.443 94 D N 0.226 120.570 120.400 -0.093 0.000 2.123 94 D HA -0.102 4.539 4.640 0.001 0.000 0.196 94 D C 2.253 178.596 176.300 0.071 0.000 0.992 94 D CA 1.542 55.581 54.000 0.065 0.000 0.833 94 D CB -0.494 40.340 40.800 0.056 0.000 0.954 94 D HN 0.417 nan 8.370 nan 0.000 0.455 95 A N 1.518 124.369 122.820 0.052 0.000 1.917 95 A HA -0.233 4.088 4.320 0.001 0.000 0.219 95 A C 2.269 179.929 177.584 0.128 0.000 1.182 95 A CA 2.537 54.628 52.037 0.090 0.000 0.633 95 A CB -0.713 18.355 19.000 0.114 0.000 0.819 95 A HN 0.426 nan 8.150 nan 0.000 0.448 96 M N -1.736 117.965 119.600 0.167 0.000 2.287 96 M HA 0.100 4.580 4.480 0.001 0.000 0.266 96 M C 2.007 178.412 176.300 0.176 0.000 1.079 96 M CA 2.121 57.543 55.300 0.203 0.000 1.146 96 M CB -0.436 32.350 32.600 0.310 0.000 1.374 96 M HN 0.215 nan 8.290 nan 0.000 0.435 97 K N 0.973 121.480 120.400 0.179 0.000 2.103 97 K HA -0.178 4.142 4.320 0.001 0.000 0.207 97 K C 1.735 178.407 176.600 0.120 0.000 1.048 97 K CA 2.101 58.491 56.287 0.172 0.000 0.930 97 K CB -0.016 32.606 32.500 0.203 0.000 0.716 97 K HN 0.509 nan 8.250 nan 0.000 0.444 98 E N -0.337 119.925 120.200 0.104 0.000 2.106 98 E HA -0.107 4.244 4.350 0.001 0.000 0.192 98 E C 1.730 178.373 176.600 0.071 0.000 0.984 98 E CA 0.960 57.406 56.400 0.076 0.000 0.806 98 E CB -0.038 29.701 29.700 0.064 0.000 0.750 98 E HN 0.437 nan 8.360 nan 0.000 0.458 99 A N 0.016 122.885 122.820 0.082 0.000 2.172 99 A HA 0.070 4.391 4.320 0.001 0.000 0.216 99 A C 1.732 179.361 177.584 0.075 0.000 1.154 99 A CA 1.131 53.211 52.037 0.072 0.000 0.701 99 A CB -0.564 18.480 19.000 0.074 0.000 0.789 99 A HN 0.378 nan 8.150 nan 0.000 0.465 100 G N -1.360 107.492 108.800 0.087 0.000 2.131 100 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 100 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 100 G C 0.028 174.990 174.900 0.104 0.000 0.990 100 G CA 0.074 45.224 45.100 0.083 0.000 0.671 100 G HN 0.495 nan 8.290 nan 0.000 0.521 101 I N 2.461 123.112 120.570 0.135 0.000 2.281 101 I HA 0.223 4.393 4.170 0.001 0.000 0.293 101 I C 0.008 176.231 176.117 0.178 0.000 1.085 101 I CA -0.875 60.529 61.300 0.174 0.000 1.257 101 I CB 0.270 38.401 38.000 0.219 0.000 1.430 101 I HN 0.303 nan 8.210 nan 0.000 0.489 102 N N 7.208 125.986 118.700 0.131 0.000 2.456 102 N HA 0.538 5.278 4.740 0.001 0.000 0.296 102 N C -0.526 175.015 175.510 0.051 0.000 1.102 102 N CA -0.696 52.417 53.050 0.105 0.000 0.924 102 N CB 2.082 40.611 38.487 0.070 0.000 1.186 102 N HN 0.298 nan 8.380 nan 0.000 0.492 103 V N -2.261 117.672 119.914 0.031 0.000 3.019 103 V HA 0.506 4.627 4.120 0.001 0.000 0.317 103 V C 0.091 176.136 176.094 -0.083 0.000 1.094 103 V CA -0.635 61.635 62.300 -0.050 0.000 1.000 103 V CB 2.016 33.806 31.823 -0.055 0.000 1.060 103 V HN 0.593 nan 8.190 nan 0.000 0.443 104 D N 0.202 120.531 120.400 -0.119 0.000 2.216 104 D HA 0.108 4.749 4.640 0.001 0.000 0.208 104 D C -0.446 175.588 176.300 -0.442 0.000 0.960 104 D CA 1.783 55.643 54.000 -0.233 0.000 0.861 104 D CB 0.302 41.013 40.800 -0.150 0.000 0.985 104 D HN 0.647 nan 8.370 nan 0.000 0.493 105 Y N -0.118 120.114 120.300 -0.114 0.000 2.477 105 Y HA 0.381 4.931 4.550 0.001 0.000 0.347 105 Y C -0.379 175.422 175.900 -0.164 0.000 0.981 105 Y CA -0.950 57.076 58.100 -0.124 0.000 1.033 105 Y CB 2.425 40.798 38.460 -0.144 0.000 1.245 105 Y HN -0.399 nan 8.280 nan 0.000 0.455 106 V N 4.954 124.832 119.914 -0.060 0.000 2.409 106 V HA 0.448 4.569 4.120 0.001 0.000 0.291 106 V C -0.683 175.202 176.094 -0.347 0.000 1.020 106 V CA -0.826 61.337 62.300 -0.229 0.000 0.848 106 V CB 1.485 33.148 31.823 -0.267 0.000 0.990 106 V HN 0.550 nan 8.190 nan 0.000 0.430 107 L N 4.437 125.529 121.223 -0.218 0.000 2.316 107 L HA 0.569 4.910 4.340 0.001 0.000 0.280 107 L C 0.058 176.892 176.870 -0.061 0.000 1.006 107 L CA -0.255 54.477 54.840 -0.181 0.000 0.836 107 L CB 1.768 43.788 42.059 -0.064 0.000 1.221 107 L HN 0.664 nan 8.230 nan 0.000 0.418 108 E N 3.197 123.297 120.200 -0.166 0.000 2.200 108 E HA 0.322 4.673 4.350 0.001 0.000 0.283 108 E C -1.336 175.315 176.600 0.084 0.000 1.015 108 E CA -0.740 55.706 56.400 0.076 0.000 0.819 108 E CB 0.891 30.675 29.700 0.141 0.000 1.081 108 E HN 0.282 nan 8.360 nan 0.000 0.397 109 F N 3.416 123.372 119.950 0.010 0.000 2.390 109 F HA 0.159 4.686 4.527 0.001 0.000 0.361 109 F C 0.438 176.251 175.800 0.021 0.000 1.124 109 F CA -0.806 57.196 58.000 0.005 0.000 1.149 109 F CB 0.795 39.785 39.000 -0.017 0.000 1.160 109 F HN 0.343 nan 8.300 nan 0.000 0.501 110 D N 3.857 124.334 120.400 0.128 0.000 2.347 110 D HA 0.420 5.061 4.640 0.001 0.000 0.235 110 D C -1.010 175.339 176.300 0.082 0.000 1.149 110 D CA 0.112 54.175 54.000 0.106 0.000 0.850 110 D CB 0.929 41.775 40.800 0.076 0.000 1.061 110 D HN 0.208 nan 8.370 nan 0.000 0.487 111 V N 5.501 125.460 119.914 0.075 0.000 2.686 111 V HA 0.369 4.490 4.120 0.001 0.000 0.306 111 V C -2.159 173.959 176.094 0.040 0.000 1.065 111 V CA -1.607 60.719 62.300 0.044 0.000 0.894 111 V CB 2.121 33.963 31.823 0.032 0.000 1.004 111 V HN 0.486 nan 8.190 nan 0.000 0.424 112 P HA 0.220 nan 4.420 nan 0.000 0.271 112 P C 0.254 177.578 177.300 0.041 0.000 1.220 112 P CA -0.074 63.049 63.100 0.039 0.000 0.768 112 P CB 0.633 32.345 31.700 0.021 0.000 0.848 113 D N 1.900 122.342 120.400 0.070 0.000 2.191 113 D HA -0.213 4.427 4.640 0.001 0.000 0.195 113 D C 1.338 177.669 176.300 0.053 0.000 1.003 113 D CA 1.535 55.583 54.000 0.081 0.000 0.867 113 D CB -0.068 40.810 40.800 0.130 0.000 0.926 113 D HN 0.499 nan 8.370 nan 0.000 0.450 114 E N -0.695 119.530 120.200 0.042 0.000 2.265 114 E HA -0.106 4.245 4.350 0.001 0.000 0.196 114 E C 1.605 178.226 176.600 0.034 0.000 0.996 114 E CA 0.348 56.769 56.400 0.035 0.000 0.832 114 E CB -0.030 29.686 29.700 0.026 0.000 0.756 114 E HN 0.210 nan 8.360 nan 0.000 0.491 115 L N 0.017 121.254 121.223 0.024 0.000 2.418 115 L HA -0.018 4.322 4.340 0.001 0.000 0.218 115 L C 1.528 178.425 176.870 0.045 0.000 1.125 115 L CA 0.665 55.516 54.840 0.019 0.000 0.835 115 L CB -0.184 41.864 42.059 -0.019 0.000 0.953 115 L HN 0.171 nan 8.230 nan 0.000 0.454 116 I N -1.250 119.342 120.570 0.037 0.000 2.202 116 I HA -0.194 3.977 4.170 0.001 0.000 0.242 116 I C 2.516 178.669 176.117 0.061 0.000 1.091 116 I CA 1.033 62.353 61.300 0.034 0.000 1.368 116 I CB -1.252 36.751 38.000 0.004 0.000 1.058 116 I HN -0.003 nan 8.210 nan 0.000 0.410 117 V N 1.249 121.201 119.914 0.064 0.000 2.295 117 V HA -0.274 3.846 4.120 0.001 0.000 0.246 117 V C 2.161 178.316 176.094 0.102 0.000 1.049 117 V CA 2.037 64.378 62.300 0.069 0.000 1.024 117 V CB -0.651 31.206 31.823 0.057 0.000 0.648 117 V HN 0.319 nan 8.190 nan 0.000 0.447 118 D N -0.665 119.818 120.400 0.138 0.000 2.219 118 D HA -0.092 4.548 4.640 0.001 0.000 0.205 118 D C 2.395 178.880 176.300 0.310 0.000 0.970 118 D CA 0.789 54.909 54.000 0.200 0.000 0.851 118 D CB -0.209 40.739 40.800 0.247 0.000 0.943 118 D HN 0.365 nan 8.370 nan 0.000 0.488 119 R N 0.095 120.779 120.500 0.306 0.000 2.066 119 R HA 0.020 4.361 4.340 0.001 0.000 0.232 119 R C 2.387 178.867 176.300 0.300 0.000 1.131 119 R CA 0.712 57.009 56.100 0.329 0.000 0.955 119 R CB -0.144 30.272 30.300 0.192 0.000 0.851 119 R HN 0.238 nan 8.270 nan 0.000 0.432 120 I N 0.864 121.532 120.570 0.163 0.000 2.500 120 I HA -0.173 3.998 4.170 0.001 0.000 0.252 120 I C 2.301 178.450 176.117 0.053 0.000 1.142 120 I CA 0.778 62.134 61.300 0.094 0.000 1.451 120 I CB -0.113 37.917 38.000 0.050 0.000 1.093 120 I HN 0.068 nan 8.210 nan 0.000 0.430 121 V N -1.415 118.529 119.914 0.051 0.000 2.809 121 V HA 0.042 4.163 4.120 0.001 0.000 0.256 121 V C 1.917 177.961 176.094 -0.084 0.000 1.080 121 V CA 1.650 63.948 62.300 -0.004 0.000 1.102 121 V CB -1.276 30.550 31.823 0.005 0.000 0.705 121 V HN 0.377 nan 8.190 nan 0.000 0.475 122 G N 0.034 108.743 108.800 -0.153 0.000 3.088 122 G HA2 0.119 4.080 3.960 0.001 0.000 0.217 122 G HA3 0.119 4.080 3.960 0.001 0.000 0.217 122 G C 0.777 175.342 174.900 -0.558 0.000 1.159 122 G CA -0.380 44.387 45.100 -0.555 0.000 0.760 122 G HN 0.533 nan 8.290 nan 0.000 0.550 123 R N 1.015 121.410 120.500 -0.175 0.000 2.442 123 R HA 0.350 4.691 4.340 0.001 0.000 0.291 123 R C -0.391 175.884 176.300 -0.042 0.000 1.069 123 R CA -0.177 55.896 56.100 -0.044 0.000 1.022 123 R CB 0.366 30.689 30.300 0.039 0.000 0.976 123 R HN -0.056 nan 8.270 nan 0.000 0.443 124 R N 3.494 124.004 120.500 0.015 0.000 2.686 124 R HA 0.416 4.756 4.340 0.001 0.000 0.286 124 R C -0.970 175.421 176.300 0.152 0.000 0.969 124 R CA -0.856 55.273 56.100 0.049 0.000 0.898 124 R CB 1.867 32.177 30.300 0.017 0.000 1.183 124 R HN 0.537 nan 8.270 nan 0.000 0.456 125 V N -1.632 118.360 119.914 0.129 0.000 3.040 125 V HA 0.493 4.614 4.120 0.001 0.000 0.312 125 V C -0.440 175.777 176.094 0.204 0.000 1.115 125 V CA -0.843 61.556 62.300 0.166 0.000 0.998 125 V CB 2.562 34.427 31.823 0.070 0.000 1.042 125 V HN 0.853 nan 8.190 nan 0.000 0.433 126 H N 2.709 121.854 119.070 0.126 0.000 2.690 126 H HA 0.583 5.140 4.556 0.001 0.000 0.280 126 H C 0.932 176.287 175.328 0.045 0.000 1.138 126 H CA 0.086 56.189 56.048 0.091 0.000 1.241 126 H CB 1.725 31.574 29.762 0.145 0.000 1.394 126 H HN 1.067 nan 8.280 nan 0.000 0.489 127 A N 6.385 129.077 122.820 -0.213 0.000 1.892 127 A HA -0.110 4.210 4.320 0.001 0.000 0.218 127 A C -0.412 177.008 177.584 -0.274 0.000 1.188 127 A CA 1.011 52.934 52.037 -0.190 0.000 0.631 127 A CB -1.191 17.734 19.000 -0.124 0.000 0.822 127 A HN 0.576 nan 8.150 nan 0.000 0.447 128 P HA -0.110 nan 4.420 nan 0.000 0.219 128 P C 1.551 178.740 177.300 -0.184 0.000 1.146 128 P CA 1.917 64.829 63.100 -0.315 0.000 0.808 128 P CB -0.015 31.485 31.700 -0.333 0.000 0.779 129 S N -3.436 112.159 115.700 -0.175 0.000 2.520 129 S HA 0.365 4.835 4.470 0.001 0.000 0.219 129 S C 1.700 176.313 174.600 0.021 0.000 1.028 129 S CA 0.501 58.726 58.200 0.042 0.000 0.921 129 S CB -0.427 62.928 63.200 0.258 0.000 0.844 129 S HN 0.236 nan 8.310 nan 0.000 0.495 130 G N 1.804 110.597 108.800 -0.012 0.000 2.179 130 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 130 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 130 G C 0.166 175.061 174.900 -0.008 0.000 0.977 130 G CA 0.048 45.138 45.100 -0.017 0.000 0.641 130 G HN 0.591 nan 8.290 nan 0.000 0.533 131 R N -0.209 120.319 120.500 0.047 0.000 2.640 131 R HA 0.393 4.734 4.340 0.001 0.000 0.270 131 R C 0.120 176.351 176.300 -0.115 0.000 1.024 131 R CA 0.358 56.421 56.100 -0.061 0.000 1.085 131 R CB 0.803 31.098 30.300 -0.010 0.000 0.963 131 R HN 0.131 nan 8.270 nan 0.000 0.426 132 V N 3.748 123.461 119.914 -0.334 0.000 2.769 132 V HA 0.479 4.600 4.120 0.001 0.000 0.312 132 V C -0.979 174.788 176.094 -0.545 0.000 1.061 132 V CA -0.702 61.446 62.300 -0.254 0.000 0.931 132 V CB 1.672 33.418 31.823 -0.129 0.000 1.010 132 V HN 0.611 nan 8.190 nan 0.000 0.433 133 Y N 1.097 121.416 120.300 0.032 0.000 2.638 133 Y HA 0.622 5.172 4.550 0.001 0.000 0.339 133 Y C -0.208 175.740 175.900 0.080 0.000 1.084 133 Y CA -0.864 57.267 58.100 0.051 0.000 1.068 133 Y CB 1.813 40.286 38.460 0.022 0.000 1.294 133 Y HN 0.590 nan 8.280 nan 0.000 0.480 134 H N 0.895 120.067 119.070 0.169 0.000 2.689 134 H HA 0.275 4.831 4.556 0.001 0.000 0.346 134 H C 0.512 175.830 175.328 -0.018 0.000 1.037 134 H CA -0.403 55.667 56.048 0.036 0.000 1.234 134 H CB 2.407 32.184 29.762 0.025 0.000 1.572 134 H HN 0.666 nan 8.280 nan 0.000 0.524 135 V N 2.627 122.301 119.914 -0.399 0.000 2.688 135 V HA -0.133 3.988 4.120 0.001 0.000 0.256 135 V C 1.189 177.231 176.094 -0.086 0.000 1.084 135 V CA 1.746 63.918 62.300 -0.214 0.000 1.103 135 V CB -0.304 31.360 31.823 -0.266 0.000 0.688 135 V HN 0.563 nan 8.190 nan 0.000 0.480 136 K N -1.617 118.789 120.400 0.011 0.000 2.424 136 K HA 0.358 4.678 4.320 0.001 0.000 0.200 136 K C 1.644 178.405 176.600 0.268 0.000 1.279 136 K CA 0.503 56.831 56.287 0.067 0.000 0.918 136 K CB 0.143 32.586 32.500 -0.095 0.000 1.287 136 K HN 0.408 nan 8.250 nan 0.000 0.502 137 F N 0.900 121.044 119.950 0.323 0.000 2.473 137 F HA 0.178 4.706 4.527 0.001 0.000 0.294 137 F C 0.698 176.550 175.800 0.087 0.000 1.103 137 F CA 0.127 58.144 58.000 0.029 0.000 1.442 137 F CB -0.080 38.737 39.000 -0.306 0.000 1.097 137 F HN -0.066 nan 8.300 nan 0.000 0.547 138 N N -0.179 118.725 118.700 0.339 0.000 2.700 138 N HA 0.235 4.976 4.740 0.001 0.000 0.242 138 N C -3.154 172.521 175.510 0.275 0.000 1.541 138 N CA -1.647 51.561 53.050 0.264 0.000 0.764 138 N CB 0.878 39.504 38.487 0.231 0.000 1.319 138 N HN -0.196 nan 8.380 nan 0.000 0.518 139 P HA 0.310 nan 4.420 nan 0.000 0.274 139 P C -2.550 174.858 177.300 0.180 0.000 1.237 139 P CA -0.933 62.261 63.100 0.156 0.000 0.793 139 P CB 0.184 31.933 31.700 0.081 0.000 0.977 140 P HA 0.142 nan 4.420 nan 0.000 0.274 140 P C 0.464 177.740 177.300 -0.041 0.000 1.237 140 P CA -0.167 62.862 63.100 -0.118 0.000 0.793 140 P CB 1.122 32.471 31.700 -0.586 0.000 0.977 141 K N -0.080 120.313 120.400 -0.012 0.000 2.074 141 K HA -0.046 4.275 4.320 0.001 0.000 0.209 141 K C 0.478 177.059 176.600 -0.031 0.000 1.048 141 K CA 1.230 57.516 56.287 -0.003 0.000 0.926 141 K CB -0.244 32.259 32.500 0.006 0.000 0.713 141 K HN 0.272 nan 8.250 nan 0.000 0.444 142 V N 1.731 121.604 119.914 -0.068 0.000 2.448 142 V HA 0.088 4.209 4.120 0.001 0.000 0.295 142 V C -0.329 175.704 176.094 -0.101 0.000 1.025 142 V CA -1.039 61.219 62.300 -0.070 0.000 0.859 142 V CB 1.455 33.239 31.823 -0.065 0.000 0.988 142 V HN 0.199 nan 8.190 nan 0.000 0.431 143 E N 3.541 123.694 120.200 -0.079 0.000 2.558 143 E HA 0.211 4.562 4.350 0.001 0.000 0.255 143 E C 1.270 177.807 176.600 -0.106 0.000 0.968 143 E CA 1.052 57.399 56.400 -0.088 0.000 0.939 143 E CB 0.258 29.923 29.700 -0.059 0.000 0.921 143 E HN 1.138 nan 8.360 nan 0.000 0.477 144 G N 3.955 112.674 108.800 -0.136 0.000 2.168 144 G HA2 -0.248 3.713 3.960 0.001 0.000 0.263 144 G HA3 -0.248 3.713 3.960 0.001 0.000 0.263 144 G C -0.287 174.526 174.900 -0.144 0.000 0.977 144 G CA 0.556 45.580 45.100 -0.126 0.000 0.659 144 G HN 0.473 nan 8.290 nan 0.000 0.533 145 K N 0.569 120.852 120.400 -0.196 0.000 2.316 145 K HA 0.455 4.775 4.320 0.001 0.000 0.251 145 K C -0.695 175.713 176.600 -0.319 0.000 0.934 145 K CA -1.000 55.172 56.287 -0.192 0.000 0.802 145 K CB 1.960 34.379 32.500 -0.134 0.000 1.171 145 K HN 0.189 nan 8.250 nan 0.000 0.426 146 D N 1.214 121.449 120.400 -0.276 0.000 2.458 146 D HA -0.014 4.626 4.640 0.001 0.000 0.243 146 D C 0.363 176.545 176.300 -0.197 0.000 1.146 146 D CA 0.320 54.139 54.000 -0.302 0.000 0.877 146 D CB 0.765 41.293 40.800 -0.454 0.000 1.176 146 D HN 0.295 nan 8.370 nan 0.000 0.461 147 D N 2.533 122.893 120.400 -0.068 0.000 2.178 147 D HA -0.055 4.586 4.640 0.001 0.000 0.201 147 D C 1.973 178.263 176.300 -0.016 0.000 0.980 147 D CA 1.200 55.202 54.000 0.003 0.000 0.842 147 D CB -0.234 40.642 40.800 0.126 0.000 0.948 147 D HN 0.618 nan 8.370 nan 0.000 0.472 148 G N -0.224 108.552 108.800 -0.041 0.000 2.408 148 G HA2 -0.145 3.816 3.960 0.001 0.000 0.215 148 G HA3 -0.145 3.816 3.960 0.001 0.000 0.215 148 G C 1.551 176.408 174.900 -0.072 0.000 1.156 148 G CA 1.520 46.592 45.100 -0.047 0.000 0.793 148 G HN 0.436 nan 8.290 nan 0.000 0.535 149 T N -4.758 109.708 114.554 -0.147 0.000 2.958 149 T HA 0.405 4.755 4.350 0.001 0.000 0.256 149 T C 1.830 176.484 174.700 -0.077 0.000 0.983 149 T CA 0.939 62.984 62.100 -0.092 0.000 0.924 149 T CB 0.553 69.379 68.868 -0.069 0.000 1.136 149 T HN 1.366 nan 8.240 nan 0.000 0.506 150 G N 1.539 110.272 108.800 -0.111 0.000 2.179 150 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 150 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 150 G C -0.170 174.687 174.900 -0.072 0.000 0.977 150 G CA 0.208 45.258 45.100 -0.083 0.000 0.641 150 G HN 0.684 nan 8.290 nan 0.000 0.533 151 E N 0.477 120.635 120.200 -0.071 0.000 2.390 151 E HA 0.402 4.752 4.350 0.001 0.000 0.261 151 E C 0.399 177.002 176.600 0.005 0.000 1.076 151 E CA -0.278 56.126 56.400 0.006 0.000 0.905 151 E CB 0.521 30.294 29.700 0.121 0.000 0.984 151 E HN 0.320 nan 8.360 nan 0.000 0.427 152 E N 2.477 122.689 120.200 0.021 0.000 2.328 152 E HA 0.027 4.378 4.350 0.001 0.000 0.265 152 E C -0.838 175.779 176.600 0.028 0.000 1.057 152 E CA 0.016 56.417 56.400 0.001 0.000 0.916 152 E CB 0.173 29.872 29.700 -0.002 0.000 0.993 152 E HN 0.304 nan 8.360 nan 0.000 0.446 153 L N 3.724 124.944 121.223 -0.005 0.000 2.473 153 L HA 0.261 4.601 4.340 0.001 0.000 0.268 153 L C 0.892 177.774 176.870 0.019 0.000 1.215 153 L CA 0.005 54.860 54.840 0.026 0.000 0.823 153 L CB 0.483 42.522 42.059 -0.033 0.000 1.099 153 L HN 0.711 nan 8.230 nan 0.000 0.483 154 T N -2.740 111.834 114.554 0.034 0.000 2.888 154 T HA 0.583 4.933 4.350 0.001 0.000 0.288 154 T C -0.311 174.394 174.700 0.007 0.000 1.063 154 T CA -0.729 61.378 62.100 0.011 0.000 1.010 154 T CB 1.898 70.771 68.868 0.007 0.000 1.214 154 T HN 0.661 nan 8.240 nan 0.000 0.533 155 T N -0.495 114.056 114.554 -0.006 0.000 2.797 155 T HA 0.559 4.910 4.350 0.001 0.000 0.279 155 T C -0.109 174.586 174.700 -0.009 0.000 0.991 155 T CA -0.971 61.123 62.100 -0.011 0.000 0.979 155 T CB 0.737 69.590 68.868 -0.024 0.000 0.943 155 T HN 0.719 nan 8.240 nan 0.000 0.444 156 R N 2.250 122.746 120.500 -0.006 0.000 2.623 156 R HA 0.170 4.511 4.340 0.001 0.000 0.271 156 R C 0.838 177.133 176.300 -0.008 0.000 1.043 156 R CA -0.511 55.585 56.100 -0.007 0.000 1.083 156 R CB 0.498 30.795 30.300 -0.006 0.000 0.974 156 R HN 0.611 nan 8.270 nan 0.000 0.436 157 K N 1.300 121.695 120.400 -0.008 0.000 2.211 157 K HA -0.116 4.204 4.320 0.001 0.000 0.203 157 K C 0.936 177.534 176.600 -0.004 0.000 1.050 157 K CA 1.344 57.627 56.287 -0.007 0.000 0.945 157 K CB 0.021 32.517 32.500 -0.007 0.000 0.732 157 K HN 0.620 nan 8.250 nan 0.000 0.451 158 D N -0.326 120.072 120.400 -0.004 0.000 2.325 158 D HA -0.038 4.602 4.640 0.001 0.000 0.225 158 D C -0.267 176.033 176.300 0.000 0.000 1.096 158 D CA 0.172 54.171 54.000 -0.001 0.000 0.844 158 D CB 0.032 40.832 40.800 -0.001 0.000 0.925 158 D HN -0.078 nan 8.370 nan 0.000 0.513 159 D N 0.677 121.076 120.400 -0.001 0.000 2.460 159 D HA 0.104 4.744 4.640 0.001 0.000 0.229 159 D C 0.132 176.433 176.300 0.002 0.000 1.170 159 D CA -0.075 53.926 54.000 0.001 0.000 0.827 159 D CB 0.210 41.008 40.800 -0.003 0.000 0.973 159 D HN 0.333 nan 8.370 nan 0.000 0.496 160 Q N 0.075 119.877 119.800 0.003 0.000 2.256 160 Q HA 0.148 4.489 4.340 0.001 0.000 0.232 160 Q C 1.247 177.254 176.000 0.012 0.000 0.965 160 Q CA -0.359 55.447 55.803 0.005 0.000 0.908 160 Q CB 1.818 30.558 28.738 0.003 0.000 1.209 160 Q HN 0.131 nan 8.270 nan 0.000 0.489 161 E N 1.170 121.379 120.200 0.015 0.000 2.051 161 E HA -0.266 4.085 4.350 0.001 0.000 0.192 161 E C 1.385 177.998 176.600 0.021 0.000 0.991 161 E CA 1.070 57.483 56.400 0.021 0.000 0.799 161 E CB 0.206 29.920 29.700 0.023 0.000 0.748 161 E HN 0.593 nan 8.360 nan 0.000 0.449 162 E N -0.177 120.034 120.200 0.018 0.000 2.097 162 E HA -0.180 4.171 4.350 0.001 0.000 0.196 162 E C 2.030 178.641 176.600 0.019 0.000 1.000 162 E CA 1.890 58.301 56.400 0.018 0.000 0.804 162 E CB -0.102 29.607 29.700 0.015 0.000 0.740 162 E HN 0.337 nan 8.360 nan 0.000 0.454 163 T N 0.501 115.065 114.554 0.016 0.000 2.777 163 T HA -0.088 4.263 4.350 0.001 0.000 0.266 163 T C 2.085 176.796 174.700 0.017 0.000 1.040 163 T CA 1.100 63.209 62.100 0.015 0.000 1.141 163 T CB -0.251 68.623 68.868 0.010 0.000 0.868 163 T HN -0.003 nan 8.240 nan 0.000 0.444 164 V N 1.806 121.731 119.914 0.017 0.000 2.469 164 V HA -0.206 3.914 4.120 0.001 0.000 0.251 164 V C 2.616 178.725 176.094 0.025 0.000 1.064 164 V CA 1.609 63.919 62.300 0.017 0.000 1.066 164 V CB -0.617 31.218 31.823 0.020 0.000 0.667 164 V HN 0.427 nan 8.190 nan 0.000 0.461 165 R N -0.036 120.483 120.500 0.031 0.000 2.092 165 R HA -0.115 4.226 4.340 0.001 0.000 0.231 165 R C 2.365 178.693 176.300 0.048 0.000 1.119 165 R CA 1.151 57.276 56.100 0.042 0.000 0.970 165 R CB -0.280 30.044 30.300 0.040 0.000 0.864 165 R HN 0.516 nan 8.270 nan 0.000 0.440 166 K N 0.362 120.785 120.400 0.038 0.000 2.057 166 K HA -0.069 4.251 4.320 0.001 0.000 0.206 166 K C 2.177 178.804 176.600 0.045 0.000 1.050 166 K CA 1.027 57.338 56.287 0.039 0.000 0.935 166 K CB -0.048 32.469 32.500 0.029 0.000 0.715 166 K HN 0.118 nan 8.250 nan 0.000 0.439 167 R N 0.867 121.389 120.500 0.036 0.000 2.081 167 R HA -0.066 4.274 4.340 0.001 0.000 0.235 167 R C 2.390 178.723 176.300 0.054 0.000 1.131 167 R CA 0.978 57.101 56.100 0.037 0.000 0.960 167 R CB -0.522 29.788 30.300 0.017 0.000 0.856 167 R HN 0.213 nan 8.270 nan 0.000 0.436 168 L N 0.553 121.803 121.223 0.045 0.000 2.012 168 L HA -0.202 4.138 4.340 0.001 0.000 0.210 168 L C 2.469 179.423 176.870 0.141 0.000 1.073 168 L CA 1.247 56.118 54.840 0.051 0.000 0.748 168 L CB -0.377 41.732 42.059 0.084 0.000 0.891 168 L HN 0.033 nan 8.230 nan 0.000 0.431 169 V N -0.412 119.589 119.914 0.146 0.000 2.255 169 V HA -0.281 3.839 4.120 0.001 0.000 0.247 169 V C 2.504 178.671 176.094 0.121 0.000 1.051 169 V CA 1.743 64.137 62.300 0.156 0.000 1.018 169 V CB -0.525 31.358 31.823 0.099 0.000 0.641 169 V HN 0.448 nan 8.190 nan 0.000 0.445 170 E N -0.625 119.624 120.200 0.081 0.000 2.070 170 E HA -0.291 4.060 4.350 0.001 0.000 0.197 170 E C 2.062 178.685 176.600 0.039 0.000 1.004 170 E CA 2.134 58.565 56.400 0.051 0.000 0.805 170 E CB -0.447 29.279 29.700 0.043 0.000 0.744 170 E HN 0.785 nan 8.360 nan 0.000 0.451 171 Y N 1.553 121.811 120.300 -0.069 0.000 2.097 171 Y HA -0.270 4.281 4.550 0.000 0.000 0.282 171 Y C 2.474 178.305 175.900 -0.115 0.000 1.152 171 Y CA 2.058 60.076 58.100 -0.136 0.000 1.136 171 Y CB -0.411 37.893 38.460 -0.260 0.000 0.975 171 Y HN 0.156 nan 8.280 nan 0.000 0.498 172 H N 0.163 119.278 119.070 0.074 0.000 2.387 172 H HA -0.149 4.408 4.556 0.001 0.000 0.299 172 H C 2.159 177.428 175.328 -0.099 0.000 1.090 172 H CA 1.929 57.969 56.048 -0.013 0.000 1.332 172 H CB -0.249 29.579 29.762 0.109 0.000 1.386 172 H HN 0.590 nan 8.280 nan 0.000 0.516 173 Q N -0.592 119.236 119.800 0.047 0.000 2.016 173 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 173 Q C 2.077 178.040 176.000 -0.063 0.000 0.978 173 Q CA 1.091 56.894 55.803 -0.000 0.000 0.833 173 Q CB 0.198 28.945 28.738 0.015 0.000 0.895 173 Q HN 0.351 nan 8.270 nan 0.000 0.427 174 M N -1.122 118.417 119.600 -0.102 0.000 2.615 174 M HA 0.078 4.558 4.480 0.001 0.000 0.262 174 M C 1.602 177.795 176.300 -0.178 0.000 1.198 174 M CA 0.949 56.183 55.300 -0.111 0.000 1.165 174 M CB -0.008 32.547 32.600 -0.076 0.000 1.310 174 M HN 0.104 nan 8.290 nan 0.000 0.494 175 T N 0.696 115.061 114.554 -0.316 0.000 3.042 175 T HA 0.251 4.601 4.350 0.001 0.000 0.245 175 T C 1.994 176.395 174.700 -0.499 0.000 1.029 175 T CA 0.861 62.721 62.100 -0.400 0.000 1.120 175 T CB -0.028 68.595 68.868 -0.407 0.000 0.917 175 T HN 0.324 nan 8.240 nan 0.000 0.467 176 A N 2.546 124.926 122.820 -0.733 0.000 1.958 176 A HA -0.068 4.253 4.320 0.001 0.000 0.221 176 A C -0.080 177.436 177.584 -0.115 0.000 1.178 176 A CA 1.468 53.264 52.037 -0.401 0.000 0.642 176 A CB -1.703 17.180 19.000 -0.195 0.000 0.816 176 A HN 0.365 nan 8.150 nan 0.000 0.453 177 P HA -0.085 nan 4.420 nan 0.000 0.226 177 P C 1.098 178.407 177.300 0.016 0.000 1.146 177 P CA 0.638 63.721 63.100 -0.030 0.000 0.773 177 P CB -0.126 31.549 31.700 -0.040 0.000 0.772 178 L N -1.740 119.486 121.223 0.005 0.000 2.376 178 L HA -0.094 4.247 4.340 0.001 0.000 0.219 178 L C 2.141 179.168 176.870 0.261 0.000 1.133 178 L CA 0.731 55.619 54.840 0.081 0.000 0.816 178 L CB -0.550 41.546 42.059 0.061 0.000 0.933 178 L HN -0.018 nan 8.230 nan 0.000 0.449 179 I N -0.130 120.574 120.570 0.223 0.000 2.127 179 I HA -0.239 3.932 4.170 0.001 0.000 0.241 179 I C 2.653 178.840 176.117 0.117 0.000 1.075 179 I CA 1.662 63.123 61.300 0.269 0.000 1.334 179 I CB -0.869 37.258 38.000 0.211 0.000 1.040 179 I HN 0.257 nan 8.210 nan 0.000 0.405 180 G N -0.358 108.474 108.800 0.054 0.000 2.440 180 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 180 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 180 G C 1.650 176.542 174.900 -0.013 0.000 1.154 180 G CA 0.889 45.983 45.100 -0.011 0.000 0.767 180 G HN 0.354 nan 8.290 nan 0.000 0.552 181 Y N 0.405 120.634 120.300 -0.118 0.000 2.081 181 Y HA -0.227 4.324 4.550 0.001 0.000 0.280 181 Y C 2.558 178.283 175.900 -0.292 0.000 1.163 181 Y CA 1.919 59.865 58.100 -0.257 0.000 1.135 181 Y CB -0.260 37.955 38.460 -0.408 0.000 0.970 181 Y HN 0.264 nan 8.280 nan 0.000 0.498 182 Y N -1.131 119.368 120.300 0.332 0.000 2.365 182 Y HA -0.073 4.477 4.550 0.001 0.000 0.293 182 Y C 2.699 178.681 175.900 0.137 0.000 1.119 182 Y CA 1.165 59.449 58.100 0.306 0.000 1.203 182 Y CB -0.699 38.024 38.460 0.439 0.000 1.026 182 Y HN 0.021 nan 8.280 nan 0.000 0.549 183 S N 0.021 115.727 115.700 0.010 0.000 2.383 183 S HA -0.232 4.238 4.470 0.001 0.000 0.229 183 S C 2.045 176.587 174.600 -0.097 0.000 1.030 183 S CA 1.542 59.599 58.200 -0.238 0.000 1.002 183 S CB -0.183 62.782 63.200 -0.392 0.000 0.829 183 S HN 0.395 nan 8.310 nan 0.000 0.467 184 K N 0.954 121.293 120.400 -0.102 0.000 2.025 184 K HA -0.091 4.230 4.320 0.001 0.000 0.207 184 K C 2.033 178.575 176.600 -0.096 0.000 1.049 184 K CA 1.085 57.297 56.287 -0.125 0.000 0.933 184 K CB -0.054 32.326 32.500 -0.200 0.000 0.714 184 K HN 0.124 nan 8.250 nan 0.000 0.438 185 E N 0.504 120.650 120.200 -0.090 0.000 2.086 185 E HA -0.236 4.115 4.350 0.001 0.000 0.200 185 E C 1.924 178.554 176.600 0.051 0.000 1.012 185 E CA 1.506 57.906 56.400 -0.001 0.000 0.812 185 E CB -0.376 29.414 29.700 0.150 0.000 0.743 185 E HN 0.434 nan 8.360 nan 0.000 0.453 186 A N 1.132 124.009 122.820 0.096 0.000 1.933 186 A HA -0.210 4.110 4.320 0.001 0.000 0.218 186 A C 2.043 179.642 177.584 0.026 0.000 1.175 186 A CA 1.650 53.738 52.037 0.085 0.000 0.628 186 A CB -0.475 18.615 19.000 0.149 0.000 0.814 186 A HN 0.231 nan 8.150 nan 0.000 0.444 187 E N -0.444 119.754 120.200 -0.003 0.000 2.204 187 E HA -0.023 4.327 4.350 0.001 0.000 0.194 187 E C 1.843 178.430 176.600 -0.021 0.000 0.989 187 E CA 0.718 57.106 56.400 -0.020 0.000 0.824 187 E CB -0.185 29.491 29.700 -0.040 0.000 0.756 187 E HN 0.611 nan 8.360 nan 0.000 0.477 188 A N 0.167 122.973 122.820 -0.023 0.000 2.238 188 A HA 0.236 4.557 4.320 0.001 0.000 0.208 188 A C 1.586 179.162 177.584 -0.013 0.000 1.177 188 A CA 0.700 52.723 52.037 -0.024 0.000 0.804 188 A CB -0.442 18.537 19.000 -0.034 0.000 0.823 188 A HN 0.303 nan 8.150 nan 0.000 0.482 189 G N -0.352 108.443 108.800 -0.007 0.000 2.160 189 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 189 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 189 G C 0.502 175.397 174.900 -0.007 0.000 1.008 189 G CA 0.482 45.577 45.100 -0.010 0.000 0.724 189 G HN 0.469 nan 8.290 nan 0.000 0.514 190 N N -0.577 118.129 118.700 0.008 0.000 2.373 190 N HA 0.233 4.973 4.740 0.001 0.000 0.181 190 N C 0.817 176.339 175.510 0.020 0.000 1.082 190 N CA 1.347 54.410 53.050 0.022 0.000 0.885 190 N CB 0.647 39.163 38.487 0.047 0.000 0.977 190 N HN 0.670 nan 8.380 nan 0.000 0.462 191 T N -1.004 113.554 114.554 0.006 0.000 2.676 191 T HA 0.196 4.547 4.350 0.001 0.000 0.308 191 T C -1.884 172.784 174.700 -0.053 0.000 1.740 191 T CA -0.746 61.329 62.100 -0.042 0.000 0.982 191 T CB 0.680 69.559 68.868 0.019 0.000 1.724 191 T HN -0.215 nan 8.240 nan 0.000 0.497 192 K N 1.159 121.460 120.400 -0.164 0.000 2.123 192 K HA 0.551 4.871 4.320 0.001 0.000 0.259 192 K C -1.557 175.073 176.600 0.050 0.000 0.960 192 K CA -0.733 55.496 56.287 -0.096 0.000 0.872 192 K CB 1.560 33.899 32.500 -0.268 0.000 1.079 192 K HN 0.546 nan 8.250 nan 0.000 0.440 193 Y N 0.343 120.656 120.300 0.022 0.000 2.409 193 Y HA 0.516 5.066 4.550 0.001 0.000 0.343 193 Y C -1.252 174.689 175.900 0.070 0.000 0.973 193 Y CA -0.529 57.609 58.100 0.064 0.000 1.064 193 Y CB 1.859 40.364 38.460 0.075 0.000 1.207 193 Y HN 0.715 nan 8.280 nan 0.000 0.452 194 A N 5.843 128.607 122.820 -0.092 0.000 2.515 194 A HA 0.657 4.978 4.320 0.001 0.000 0.298 194 A C -1.754 175.779 177.584 -0.085 0.000 1.059 194 A CA -1.001 51.048 52.037 0.021 0.000 0.698 194 A CB 1.754 20.757 19.000 0.005 0.000 1.289 194 A HN 0.665 nan 8.150 nan 0.000 0.404 195 K N 0.862 121.287 120.400 0.042 0.000 2.203 195 K HA 0.766 5.086 4.320 0.001 0.000 0.251 195 K C -0.783 175.777 176.600 -0.068 0.000 0.944 195 K CA -0.550 55.745 56.287 0.013 0.000 0.829 195 K CB 1.842 34.423 32.500 0.135 0.000 1.125 195 K HN 0.964 nan 8.250 nan 0.000 0.430 196 V N -0.740 119.082 119.914 -0.154 0.000 3.074 196 V HA 0.440 4.560 4.120 0.001 0.000 0.314 196 V C -0.952 175.064 176.094 -0.129 0.000 1.117 196 V CA -1.015 61.176 62.300 -0.182 0.000 1.014 196 V CB 1.743 33.372 31.823 -0.323 0.000 1.057 196 V HN 0.825 nan 8.190 nan 0.000 0.438 197 D N 1.978 122.325 120.400 -0.090 0.000 2.393 197 D HA 0.397 5.038 4.640 0.001 0.000 0.232 197 D C 1.039 177.315 176.300 -0.040 0.000 1.192 197 D CA 0.418 54.392 54.000 -0.044 0.000 0.882 197 D CB 0.964 41.746 40.800 -0.030 0.000 1.038 197 D HN 0.936 nan 8.370 nan 0.000 0.499 198 G N 2.332 111.131 108.800 -0.002 0.000 3.262 198 G HA2 -0.078 3.882 3.960 0.001 0.000 0.228 198 G HA3 -0.078 3.882 3.960 0.001 0.000 0.228 198 G C 1.161 176.083 174.900 0.037 0.000 1.197 198 G CA 0.581 45.716 45.100 0.059 0.000 0.819 198 G HN 0.543 nan 8.290 nan 0.000 0.531 199 T N -2.648 111.904 114.554 -0.003 0.000 3.040 199 T HA 0.286 4.637 4.350 0.001 0.000 0.250 199 T C 0.979 175.650 174.700 -0.048 0.000 1.058 199 T CA -0.285 61.793 62.100 -0.036 0.000 0.988 199 T CB 0.312 69.155 68.868 -0.041 0.000 0.993 199 T HN 0.119 nan 8.240 nan 0.000 0.519 200 K N 2.319 122.701 120.400 -0.029 0.000 2.276 200 K HA 0.294 4.615 4.320 0.001 0.000 0.259 200 K C -2.567 174.020 176.600 -0.021 0.000 1.001 200 K CA -1.650 54.621 56.287 -0.028 0.000 0.927 200 K CB -0.044 32.443 32.500 -0.022 0.000 0.969 200 K HN 0.133 nan 8.250 nan 0.000 0.490 201 P HA -0.086 nan 4.420 nan 0.000 0.267 201 P C 0.847 178.168 177.300 0.034 0.000 1.200 201 P CA -0.067 63.033 63.100 -0.000 0.000 0.772 201 P CB 0.503 32.203 31.700 0.000 0.000 0.855 202 V N 2.765 122.721 119.914 0.070 0.000 2.277 202 V HA -0.375 3.746 4.120 0.001 0.000 0.255 202 V C 2.297 178.466 176.094 0.125 0.000 1.074 202 V CA 2.836 65.217 62.300 0.135 0.000 1.058 202 V CB -1.643 30.291 31.823 0.185 0.000 0.656 202 V HN 0.737 nan 8.190 nan 0.000 0.449 203 A N -1.083 121.771 122.820 0.057 0.000 1.969 203 A HA -0.219 4.102 4.320 0.001 0.000 0.218 203 A C 2.179 179.746 177.584 -0.027 0.000 1.169 203 A CA 1.788 53.813 52.037 -0.020 0.000 0.635 203 A CB -0.404 18.573 19.000 -0.037 0.000 0.810 203 A HN 0.670 nan 8.150 nan 0.000 0.445 204 E N -0.351 119.845 120.200 -0.007 0.000 2.072 204 E HA -0.087 4.263 4.350 0.001 0.000 0.190 204 E C 1.990 178.581 176.600 -0.015 0.000 0.982 204 E CA 1.116 57.505 56.400 -0.017 0.000 0.803 204 E CB -0.215 29.475 29.700 -0.017 0.000 0.755 204 E HN 0.404 nan 8.360 nan 0.000 0.453 205 V N 1.549 121.467 119.914 0.007 0.000 2.332 205 V HA -0.291 3.829 4.120 0.001 0.000 0.248 205 V C 2.463 178.565 176.094 0.013 0.000 1.055 205 V CA 2.014 64.312 62.300 -0.003 0.000 1.038 205 V CB -0.584 31.264 31.823 0.043 0.000 0.651 205 V HN 0.225 nan 8.190 nan 0.000 0.450 206 R N 0.382 120.920 120.500 0.064 0.000 2.083 206 R HA -0.206 4.134 4.340 0.001 0.000 0.237 206 R C 2.289 178.580 176.300 -0.015 0.000 1.137 206 R CA 1.871 58.006 56.100 0.058 0.000 0.951 206 R CB -0.473 29.782 30.300 -0.074 0.000 0.851 206 R HN 0.489 nan 8.270 nan 0.000 0.434 207 A N 0.929 123.723 122.820 -0.044 0.000 1.933 207 A HA -0.170 4.150 4.320 0.001 0.000 0.218 207 A C 1.639 179.200 177.584 -0.038 0.000 1.175 207 A CA 1.816 53.825 52.037 -0.046 0.000 0.628 207 A CB -0.477 18.494 19.000 -0.049 0.000 0.814 207 A HN 0.395 nan 8.150 nan 0.000 0.444 208 D N 0.201 120.575 120.400 -0.044 0.000 2.084 208 D HA -0.130 4.510 4.640 0.001 0.000 0.194 208 D C 1.944 178.202 176.300 -0.070 0.000 0.990 208 D CA 1.194 55.159 54.000 -0.058 0.000 0.826 208 D CB -0.436 40.318 40.800 -0.077 0.000 0.971 208 D HN 0.431 nan 8.370 nan 0.000 0.453 209 L N 0.597 121.774 121.223 -0.076 0.000 2.042 209 L HA -0.187 4.154 4.340 0.001 0.000 0.210 209 L C 2.430 179.263 176.870 -0.062 0.000 1.076 209 L CA 1.227 56.013 54.840 -0.090 0.000 0.749 209 L CB -0.387 41.641 42.059 -0.053 0.000 0.893 209 L HN 0.062 nan 8.230 nan 0.000 0.432 210 E N 0.338 120.535 120.200 -0.005 0.000 2.118 210 E HA -0.248 4.102 4.350 0.001 0.000 0.195 210 E C 2.158 178.761 176.600 0.005 0.000 0.992 210 E CA 1.166 57.590 56.400 0.040 0.000 0.804 210 E CB 0.148 29.865 29.700 0.029 0.000 0.741 210 E HN 0.357 nan 8.360 nan 0.000 0.458 211 K N 0.035 120.421 120.400 -0.023 0.000 2.032 211 K HA -0.161 4.160 4.320 0.001 0.000 0.209 211 K C 2.086 178.667 176.600 -0.032 0.000 1.048 211 K CA 1.549 57.824 56.287 -0.021 0.000 0.927 211 K CB -0.127 32.359 32.500 -0.024 0.000 0.712 211 K HN 0.209 nan 8.250 nan 0.000 0.441 212 I N 0.735 121.261 120.570 -0.073 0.000 2.315 212 I HA -0.241 3.929 4.170 0.001 0.000 0.248 212 I C 1.905 177.884 176.117 -0.231 0.000 1.117 212 I CA 1.107 62.346 61.300 -0.101 0.000 1.404 212 I CB -0.044 37.875 38.000 -0.134 0.000 1.071 212 I HN 0.100 nan 8.210 nan 0.000 0.419 213 L N -0.321 120.718 121.223 -0.308 0.000 2.416 213 L HA 0.326 4.666 4.340 0.001 0.000 0.216 213 L C 1.081 177.862 176.870 -0.149 0.000 1.098 213 L CA 0.299 54.844 54.840 -0.492 0.000 0.840 213 L CB -0.418 41.221 42.059 -0.700 0.000 0.981 213 L HN 0.428 nan 8.230 nan 0.000 0.462 214 G N 0.000 108.810 108.800 0.017 0.000 5.446 214 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 214 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 214 G CA 0.000 45.152 45.100 0.086 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925