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 3hpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG 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 0.000 176.169 176.300 -0.219 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.144 0.000 1.302 2 R N 3.999 124.346 120.500 -0.254 0.000 2.534 2 R HA 0.867 5.197 4.340 -0.018 0.000 0.301 2 R C -1.407 174.758 176.300 -0.224 0.000 0.961 2 R CA -0.341 55.493 56.100 -0.443 0.000 0.871 2 R CB 2.010 31.921 30.300 -0.648 0.000 1.170 2 R HN 0.606 nan 8.270 nan 0.000 0.446 3 I N 3.610 124.069 120.570 -0.185 0.000 2.769 3 I HA 0.489 4.648 4.170 -0.018 0.000 0.298 3 I C -0.662 175.451 176.117 -0.006 0.000 1.128 3 I CA -0.888 60.380 61.300 -0.052 0.000 1.031 3 I CB 2.406 40.381 38.000 -0.041 0.000 1.235 3 I HN 0.408 nan 8.210 nan 0.000 0.423 4 I N 5.392 125.947 120.570 -0.026 0.000 2.498 4 I HA 0.405 4.564 4.170 -0.018 0.000 0.290 4 I C -0.831 175.280 176.117 -0.011 0.000 1.032 4 I CA -0.602 60.683 61.300 -0.026 0.000 1.073 4 I CB 2.056 39.959 38.000 -0.161 0.000 1.251 4 I HN 0.251 nan 8.210 nan 0.000 0.426 5 L N 6.517 127.760 121.223 0.033 0.000 2.272 5 L HA 0.474 4.803 4.340 -0.018 0.000 0.289 5 L C -0.835 176.066 176.870 0.052 0.000 1.032 5 L CA -0.724 54.159 54.840 0.071 0.000 0.810 5 L CB 1.254 43.319 42.059 0.010 0.000 1.205 5 L HN 0.326 nan 8.230 nan 0.000 0.422 6 L N 2.674 123.973 121.223 0.127 0.000 2.334 6 L HA 0.944 5.274 4.340 -0.018 0.000 0.276 6 L C 0.281 177.270 176.870 0.199 0.000 1.014 6 L CA -0.118 54.818 54.840 0.159 0.000 0.815 6 L CB 1.848 44.023 42.059 0.193 0.000 1.268 6 L HN 0.706 nan 8.230 nan 0.000 0.428 7 G N 1.164 110.077 108.800 0.189 0.000 2.358 7 G HA2 0.535 4.485 3.960 -0.018 0.000 0.303 7 G HA3 0.535 4.485 3.960 -0.018 0.000 0.303 7 G C -1.371 173.383 174.900 -0.244 0.000 1.537 7 G CA -0.301 44.851 45.100 0.087 0.000 0.928 7 G HN 0.787 nan 8.290 nan 0.000 0.656 8 A N 0.706 123.120 122.820 -0.677 0.000 2.409 8 A HA 0.696 5.005 4.320 -0.018 0.000 0.246 8 A C -2.009 175.240 177.584 -0.558 0.000 1.099 8 A CA -0.534 50.751 52.037 -1.253 0.000 0.789 8 A CB -0.430 18.041 19.000 -0.880 0.000 1.053 8 A HN 0.501 nan 8.150 nan 0.000 0.503 9 P HA 0.278 nan 4.420 nan 0.000 0.264 9 P C 0.794 178.006 177.300 -0.146 0.000 1.193 9 P CA 1.813 64.790 63.100 -0.205 0.000 0.763 9 P CB 0.541 32.162 31.700 -0.131 0.000 0.810 10 G N 2.799 111.536 108.800 -0.104 0.000 2.148 10 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.254 10 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.254 10 G C 1.051 175.916 174.900 -0.059 0.000 0.981 10 G CA 0.271 45.340 45.100 -0.052 0.000 0.670 10 G HN 0.668 nan 8.290 nan 0.000 0.528 11 A N -0.584 122.168 122.820 -0.113 0.000 2.066 11 A HA 0.506 4.816 4.320 -0.018 0.000 0.218 11 A C 2.581 180.143 177.584 -0.037 0.000 1.157 11 A CA 2.260 54.257 52.037 -0.067 0.000 0.670 11 A CB -0.293 18.658 19.000 -0.082 0.000 0.804 11 A HN 2.484 nan 8.150 nan 0.000 0.453 12 G N -1.313 107.402 108.800 -0.142 0.000 2.164 12 G HA2 -0.178 3.771 3.960 -0.018 0.000 0.154 12 G HA3 -0.178 3.771 3.960 -0.018 0.000 0.154 12 G C 0.804 175.517 174.900 -0.312 0.000 1.014 12 G CA 0.466 45.504 45.100 -0.103 0.000 0.683 12 G HN 0.442 nan 8.290 nan 0.000 0.500 13 K N 0.287 120.320 120.400 -0.611 0.000 2.002 13 K HA -0.003 4.306 4.320 -0.018 0.000 0.209 13 K C 2.737 179.141 176.600 -0.326 0.000 1.048 13 K CA 1.492 57.317 56.287 -0.771 0.000 0.930 13 K CB -0.358 31.752 32.500 -0.649 0.000 0.714 13 K HN 0.356 nan 8.250 nan 0.000 0.438 14 G N 0.741 109.409 108.800 -0.221 0.000 2.422 14 G HA2 -0.249 3.701 3.960 -0.018 0.000 0.218 14 G HA3 -0.249 3.701 3.960 -0.018 0.000 0.218 14 G C 1.498 176.302 174.900 -0.160 0.000 1.146 14 G CA 1.347 46.357 45.100 -0.150 0.000 0.769 14 G HN 0.221 nan 8.290 nan 0.000 0.547 15 T N 0.874 115.337 114.554 -0.152 0.000 2.684 15 T HA -0.121 4.218 4.350 -0.018 0.000 0.267 15 T C 2.466 177.046 174.700 -0.200 0.000 1.036 15 T CA 1.449 63.447 62.100 -0.169 0.000 1.148 15 T CB -0.150 68.681 68.868 -0.062 0.000 0.863 15 T HN 0.178 nan 8.240 nan 0.000 0.436 16 Q N 0.465 120.259 119.800 -0.009 0.000 2.230 16 Q HA 0.192 4.521 4.340 -0.018 0.000 0.202 16 Q C 2.640 178.689 176.000 0.081 0.000 0.963 16 Q CA 0.974 56.882 55.803 0.175 0.000 0.866 16 Q CB -0.569 28.413 28.738 0.406 0.000 0.931 16 Q HN 0.568 nan 8.270 nan 0.000 0.452 17 A N 1.193 124.003 122.820 -0.015 0.000 1.978 17 A HA -0.216 4.094 4.320 -0.018 0.000 0.220 17 A C 2.062 179.612 177.584 -0.056 0.000 1.170 17 A CA 1.163 53.194 52.037 -0.009 0.000 0.636 17 A CB -0.249 18.728 19.000 -0.038 0.000 0.810 17 A HN 0.221 nan 8.150 nan 0.000 0.448 18 Q N -0.860 118.812 119.800 -0.213 0.000 2.096 18 Q HA -0.182 4.147 4.340 -0.018 0.000 0.204 18 Q C 1.837 177.720 176.000 -0.194 0.000 0.982 18 Q CA 1.504 57.138 55.803 -0.282 0.000 0.850 18 Q CB -0.605 27.830 28.738 -0.505 0.000 0.901 18 Q HN 0.736 nan 8.270 nan 0.000 0.422 19 F N 0.356 120.319 119.950 0.022 0.000 2.146 19 F HA -0.067 4.453 4.527 -0.012 0.000 0.298 19 F C 2.339 178.163 175.800 0.041 0.000 1.096 19 F CA 0.345 58.356 58.000 0.019 0.000 1.275 19 F CB -0.782 38.229 39.000 0.018 0.000 1.008 19 F HN -0.019 nan 8.300 nan 0.000 0.480 20 I N -0.376 120.349 120.570 0.259 0.000 2.226 20 I HA -0.345 3.815 4.170 -0.018 0.000 0.245 20 I C 2.609 178.878 176.117 0.253 0.000 1.100 20 I CA 1.498 62.973 61.300 0.292 0.000 1.374 20 I CB -0.442 37.692 38.000 0.224 0.000 1.057 20 I HN 0.168 nan 8.210 nan 0.000 0.413 21 M N 1.318 121.004 119.600 0.144 0.000 2.080 21 M HA -0.290 4.180 4.480 -0.018 0.000 0.260 21 M C 2.291 178.643 176.300 0.088 0.000 1.068 21 M CA 2.394 57.758 55.300 0.107 0.000 1.109 21 M CB -0.252 32.381 32.600 0.055 0.000 1.342 21 M HN 0.290 nan 8.290 nan 0.000 0.405 22 E N -0.005 120.234 120.200 0.066 0.000 2.106 22 E HA -0.248 4.091 4.350 -0.018 0.000 0.192 22 E C 2.030 178.627 176.600 -0.005 0.000 0.984 22 E CA 1.535 57.958 56.400 0.038 0.000 0.806 22 E CB -0.559 29.171 29.700 0.050 0.000 0.750 22 E HN 0.621 nan 8.360 nan 0.000 0.458 23 K N -0.155 120.216 120.400 -0.048 0.000 2.103 23 K HA -0.102 4.207 4.320 -0.018 0.000 0.204 23 K C 0.898 177.265 176.600 -0.388 0.000 1.052 23 K CA 1.110 57.236 56.287 -0.268 0.000 0.945 23 K CB 0.006 32.239 32.500 -0.445 0.000 0.722 23 K HN 0.205 nan 8.250 nan 0.000 0.443 24 Y N -0.455 119.856 120.300 0.019 0.000 2.467 24 Y HA 0.286 4.822 4.550 -0.024 0.000 0.250 24 Y C 0.996 176.906 175.900 0.016 0.000 1.155 24 Y CA 0.120 58.227 58.100 0.010 0.000 1.249 24 Y CB 1.055 39.515 38.460 0.000 0.000 1.146 24 Y HN 0.260 nan 8.280 nan 0.000 0.524 25 G N 2.020 110.890 108.800 0.116 0.000 2.249 25 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.273 25 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.273 25 G C 0.112 175.070 174.900 0.098 0.000 1.036 25 G CA 0.661 45.812 45.100 0.085 0.000 0.824 25 G HN 0.530 nan 8.290 nan 0.000 0.504 26 I N -2.779 117.863 120.570 0.119 0.000 2.530 26 I HA 0.761 4.921 4.170 -0.018 0.000 0.297 26 I C -2.562 173.619 176.117 0.107 0.000 1.011 26 I CA -3.446 57.921 61.300 0.111 0.000 1.107 26 I CB 2.302 40.360 38.000 0.096 0.000 1.285 26 I HN -0.157 nan 8.210 nan 0.000 0.436 27 P HA 0.132 nan 4.420 nan 0.000 0.280 27 P C -1.214 176.145 177.300 0.098 0.000 1.244 27 P CA -0.219 62.934 63.100 0.088 0.000 0.784 27 P CB 0.699 32.444 31.700 0.076 0.000 0.913 28 Q N 2.997 122.833 119.800 0.061 0.000 2.296 28 Q HA 0.234 4.564 4.340 -0.018 0.000 0.262 28 Q C -0.784 175.237 176.000 0.035 0.000 0.981 28 Q CA -0.073 55.760 55.803 0.051 0.000 0.905 28 Q CB 0.171 28.919 28.738 0.017 0.000 1.186 28 Q HN 0.439 nan 8.270 nan 0.000 0.399 29 I N 3.774 124.371 120.570 0.045 0.000 2.361 29 I HA 0.125 4.284 4.170 -0.018 0.000 0.282 29 I C -0.280 175.840 176.117 0.004 0.000 1.075 29 I CA -0.342 60.956 61.300 -0.002 0.000 1.205 29 I CB 1.268 39.241 38.000 -0.044 0.000 1.406 29 I HN 0.462 nan 8.210 nan 0.000 0.481 30 S N 3.448 119.143 115.700 -0.008 0.000 2.420 30 S HA 0.193 4.652 4.470 -0.018 0.000 0.313 30 S C 1.367 175.964 174.600 -0.005 0.000 1.079 30 S CA -0.596 57.603 58.200 -0.002 0.000 1.104 30 S CB 0.763 63.954 63.200 -0.014 0.000 0.969 30 S HN 0.731 nan 8.310 nan 0.000 0.471 31 T N 2.801 117.368 114.554 0.021 0.000 2.867 31 T HA 0.003 4.342 4.350 -0.018 0.000 0.268 31 T C 1.989 176.699 174.700 0.016 0.000 1.057 31 T CA 1.110 63.225 62.100 0.024 0.000 1.136 31 T CB -0.742 68.182 68.868 0.094 0.000 0.874 31 T HN 0.659 nan 8.240 nan 0.000 0.466 32 G N 1.517 110.325 108.800 0.013 0.000 2.402 32 G HA2 -0.156 3.793 3.960 -0.018 0.000 0.216 32 G HA3 -0.156 3.793 3.960 -0.018 0.000 0.216 32 G C 1.326 176.221 174.900 -0.008 0.000 1.162 32 G CA 0.794 45.895 45.100 0.003 0.000 0.777 32 G HN 0.420 nan 8.290 nan 0.000 0.539 33 D N 0.340 120.731 120.400 -0.014 0.000 2.149 33 D HA -0.020 4.610 4.640 -0.018 0.000 0.201 33 D C 2.683 178.969 176.300 -0.024 0.000 0.972 33 D CA 0.621 54.608 54.000 -0.021 0.000 0.835 33 D CB -0.187 40.599 40.800 -0.024 0.000 0.966 33 D HN 0.307 nan 8.370 nan 0.000 0.476 34 M N -0.067 119.519 119.600 -0.024 0.000 2.099 34 M HA -0.089 4.381 4.480 -0.018 0.000 0.262 34 M C 2.324 178.610 176.300 -0.023 0.000 1.067 34 M CA 1.050 56.333 55.300 -0.029 0.000 1.124 34 M CB -0.369 32.208 32.600 -0.038 0.000 1.353 34 M HN -0.014 nan 8.290 nan 0.000 0.410 35 L N -0.267 120.947 121.223 -0.015 0.000 2.042 35 L HA -0.229 4.100 4.340 -0.018 0.000 0.210 35 L C 2.688 179.551 176.870 -0.013 0.000 1.076 35 L CA 1.498 56.332 54.840 -0.010 0.000 0.749 35 L CB -0.633 41.426 42.059 -0.000 0.000 0.893 35 L HN 0.277 nan 8.230 nan 0.000 0.432 36 R N -0.399 120.092 120.500 -0.015 0.000 2.115 36 R HA -0.088 4.241 4.340 -0.018 0.000 0.230 36 R C 2.382 178.669 176.300 -0.023 0.000 1.111 36 R CA 1.166 57.255 56.100 -0.018 0.000 0.976 36 R CB -0.385 29.904 30.300 -0.019 0.000 0.870 36 R HN 0.367 nan 8.270 nan 0.000 0.445 37 A N 1.076 123.881 122.820 -0.026 0.000 1.929 37 A HA 0.001 4.310 4.320 -0.018 0.000 0.216 37 A C 2.320 179.890 177.584 -0.025 0.000 1.176 37 A CA 1.338 53.357 52.037 -0.029 0.000 0.628 37 A CB -0.402 18.579 19.000 -0.032 0.000 0.816 37 A HN 0.356 nan 8.150 nan 0.000 0.444 38 A N -0.329 122.478 122.820 -0.022 0.000 1.902 38 A HA -0.002 4.307 4.320 -0.018 0.000 0.217 38 A C 2.212 179.786 177.584 -0.017 0.000 1.181 38 A CA 1.773 53.798 52.037 -0.019 0.000 0.623 38 A CB -0.969 18.020 19.000 -0.018 0.000 0.818 38 A HN 0.366 nan 8.150 nan 0.000 0.443 39 V N 0.542 120.447 119.914 -0.015 0.000 2.287 39 V HA -0.316 3.793 4.120 -0.018 0.000 0.248 39 V C 2.565 178.650 176.094 -0.015 0.000 1.053 39 V CA 2.495 64.787 62.300 -0.013 0.000 1.027 39 V CB -0.738 31.078 31.823 -0.012 0.000 0.646 39 V HN 0.721 nan 8.190 nan 0.000 0.447 40 K N 0.729 121.118 120.400 -0.019 0.000 2.009 40 K HA -0.229 4.081 4.320 -0.018 0.000 0.210 40 K C 2.267 178.856 176.600 -0.019 0.000 1.049 40 K CA 2.205 58.480 56.287 -0.021 0.000 0.929 40 K CB -0.267 32.217 32.500 -0.027 0.000 0.714 40 K HN 0.609 nan 8.250 nan 0.000 0.440 41 S N -1.283 114.406 115.700 -0.020 0.000 2.528 41 S HA 0.130 4.589 4.470 -0.018 0.000 0.219 41 S C 1.118 175.709 174.600 -0.015 0.000 0.985 41 S CA 0.515 58.705 58.200 -0.018 0.000 0.914 41 S CB 0.361 63.549 63.200 -0.019 0.000 0.776 41 S HN 0.591 nan 8.310 nan 0.000 0.526 42 G N 1.229 110.020 108.800 -0.014 0.000 2.182 42 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.248 42 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.248 42 G C -0.044 174.848 174.900 -0.013 0.000 1.042 42 G CA 0.086 45.179 45.100 -0.012 0.000 0.775 42 G HN 0.674 nan 8.290 nan 0.000 0.501 43 S N -0.271 115.420 115.700 -0.015 0.000 2.549 43 S HA 0.277 4.736 4.470 -0.018 0.000 0.286 43 S C 1.385 175.976 174.600 -0.014 0.000 1.314 43 S CA 0.463 58.654 58.200 -0.015 0.000 1.062 43 S CB 1.578 64.767 63.200 -0.019 0.000 0.865 43 S HN 0.578 nan 8.310 nan 0.000 0.498 44 E N 1.756 121.948 120.200 -0.013 0.000 2.086 44 E HA -0.208 4.131 4.350 -0.018 0.000 0.205 44 E C 0.544 177.136 176.600 -0.012 0.000 1.027 44 E CA 1.173 57.566 56.400 -0.012 0.000 0.830 44 E CB -0.055 29.638 29.700 -0.012 0.000 0.751 44 E HN 0.517 nan 8.360 nan 0.000 0.456 45 L N -0.212 121.001 121.223 -0.015 0.000 2.334 45 L HA 0.394 4.724 4.340 -0.018 0.000 0.286 45 L C 0.726 177.586 176.870 -0.017 0.000 1.108 45 L CA 1.099 55.929 54.840 -0.017 0.000 0.875 45 L CB 0.567 42.613 42.059 -0.022 0.000 1.246 45 L HN 0.342 nan 8.230 nan 0.000 0.439 46 G N 2.925 111.718 108.800 -0.012 0.000 2.336 46 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.194 46 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.194 46 G C 1.186 176.081 174.900 -0.009 0.000 0.999 46 G CA 0.193 45.286 45.100 -0.011 0.000 0.669 46 G HN 0.573 nan 8.290 nan 0.000 0.482 47 K N 0.543 120.937 120.400 -0.009 0.000 2.127 47 K HA -0.215 4.094 4.320 -0.018 0.000 0.208 47 K C 2.113 178.710 176.600 -0.006 0.000 1.047 47 K CA 2.217 58.499 56.287 -0.008 0.000 0.927 47 K CB -0.100 32.395 32.500 -0.008 0.000 0.716 47 K HN 0.450 nan 8.250 nan 0.000 0.450 48 Q N -0.318 119.480 119.800 -0.004 0.000 2.500 48 Q HA 0.028 4.357 4.340 -0.018 0.000 0.213 48 Q C 1.537 177.537 176.000 -0.000 0.000 0.974 48 Q CA 0.981 56.782 55.803 -0.002 0.000 0.918 48 Q CB 0.014 28.752 28.738 -0.001 0.000 0.980 48 Q HN 0.399 nan 8.270 nan 0.000 0.505 49 A N 0.499 123.318 122.820 -0.001 0.000 2.206 49 A HA -0.094 4.215 4.320 -0.018 0.000 0.211 49 A C 1.866 179.450 177.584 0.001 0.000 1.158 49 A CA 0.611 52.649 52.037 0.002 0.000 0.761 49 A CB -0.237 18.764 19.000 0.002 0.000 0.801 49 A HN 0.234 nan 8.150 nan 0.000 0.473 50 K N 0.232 120.631 120.400 -0.001 0.000 1.991 50 K HA -0.219 4.090 4.320 -0.018 0.000 0.212 50 K C 1.162 177.762 176.600 0.000 0.000 1.049 50 K CA 1.962 58.248 56.287 -0.002 0.000 0.932 50 K CB -0.221 32.277 32.500 -0.004 0.000 0.717 50 K HN 0.328 nan 8.250 nan 0.000 0.441 51 D N 0.549 120.950 120.400 0.001 0.000 2.144 51 D HA -0.122 4.508 4.640 -0.018 0.000 0.199 51 D C 1.911 178.214 176.300 0.004 0.000 0.984 51 D CA 0.995 54.996 54.000 0.002 0.000 0.834 51 D CB -0.118 40.683 40.800 0.002 0.000 0.955 51 D HN 0.299 nan 8.370 nan 0.000 0.465 52 I N 0.222 120.795 120.570 0.005 0.000 2.179 52 I HA -0.244 3.915 4.170 -0.018 0.000 0.242 52 I C 2.410 178.533 176.117 0.009 0.000 1.088 52 I CA 0.908 62.212 61.300 0.008 0.000 1.357 52 I CB -0.232 37.774 38.000 0.009 0.000 1.051 52 I HN -0.047 nan 8.210 nan 0.000 0.409 53 M N 0.069 119.674 119.600 0.007 0.000 2.213 53 M HA -0.224 4.245 4.480 -0.018 0.000 0.263 53 M C 1.899 178.203 176.300 0.007 0.000 1.062 53 M CA 1.722 57.027 55.300 0.008 0.000 1.105 53 M CB -0.648 31.955 32.600 0.005 0.000 1.385 53 M HN 0.225 nan 8.290 nan 0.000 0.417 54 D N 0.816 121.219 120.400 0.005 0.000 2.123 54 D HA -0.132 4.498 4.640 -0.018 0.000 0.196 54 D C 1.719 178.024 176.300 0.008 0.000 0.992 54 D CA 1.709 55.712 54.000 0.005 0.000 0.833 54 D CB 0.118 40.920 40.800 0.003 0.000 0.954 54 D HN 0.294 nan 8.370 nan 0.000 0.455 55 A N -1.078 121.747 122.820 0.009 0.000 2.235 55 A HA 0.418 4.727 4.320 -0.018 0.000 0.208 55 A C 1.848 179.441 177.584 0.015 0.000 1.172 55 A CA 1.026 53.070 52.037 0.011 0.000 0.786 55 A CB -0.657 18.350 19.000 0.011 0.000 0.804 55 A HN 0.536 nan 8.150 nan 0.000 0.479 56 G N -0.726 108.083 108.800 0.015 0.000 2.148 56 G HA2 -0.274 3.676 3.960 -0.018 0.000 0.254 56 G HA3 -0.274 3.676 3.960 -0.018 0.000 0.254 56 G C 0.196 175.109 174.900 0.022 0.000 0.981 56 G CA 0.729 45.841 45.100 0.019 0.000 0.670 56 G HN 0.595 nan 8.290 nan 0.000 0.528 57 K N -0.469 119.942 120.400 0.019 0.000 2.098 57 K HA 0.668 4.977 4.320 -0.018 0.000 0.261 57 K C 0.855 177.466 176.600 0.018 0.000 0.987 57 K CA -0.827 55.471 56.287 0.019 0.000 0.916 57 K CB 1.082 33.591 32.500 0.015 0.000 1.039 57 K HN 0.151 nan 8.250 nan 0.000 0.455 58 L N 2.103 123.337 121.223 0.018 0.000 2.397 58 L HA 0.143 4.472 4.340 -0.018 0.000 0.271 58 L C 0.121 177.000 176.870 0.015 0.000 1.148 58 L CA -0.593 54.257 54.840 0.017 0.000 0.825 58 L CB 0.906 42.971 42.059 0.011 0.000 1.117 58 L HN 0.311 nan 8.230 nan 0.000 0.456 59 V N 1.290 121.216 119.914 0.020 0.000 3.003 59 V HA 0.067 4.176 4.120 -0.018 0.000 0.305 59 V C 0.758 176.865 176.094 0.022 0.000 1.078 59 V CA -0.539 61.773 62.300 0.020 0.000 1.083 59 V CB 1.602 33.440 31.823 0.025 0.000 1.039 59 V HN 0.949 nan 8.190 nan 0.000 0.481 60 T N 0.250 114.816 114.554 0.019 0.000 2.937 60 T HA -0.021 4.318 4.350 -0.018 0.000 0.316 60 T C 0.834 175.552 174.700 0.031 0.000 1.079 60 T CA -0.255 61.856 62.100 0.019 0.000 1.131 60 T CB 0.337 69.214 68.868 0.016 0.000 1.000 60 T HN 0.668 nan 8.240 nan 0.000 0.549 61 D N 1.411 121.826 120.400 0.026 0.000 2.116 61 D HA -0.165 4.465 4.640 -0.018 0.000 0.193 61 D C 2.110 178.449 176.300 0.065 0.000 0.998 61 D CA 2.075 56.100 54.000 0.042 0.000 0.836 61 D CB -0.219 40.592 40.800 0.019 0.000 0.951 61 D HN 0.998 nan 8.370 nan 0.000 0.449 62 E N 0.390 120.616 120.200 0.042 0.000 2.106 62 E HA -0.165 4.174 4.350 -0.018 0.000 0.192 62 E C 2.234 178.854 176.600 0.034 0.000 0.984 62 E CA 0.636 57.058 56.400 0.038 0.000 0.806 62 E CB -0.483 29.230 29.700 0.022 0.000 0.750 62 E HN 0.188 nan 8.360 nan 0.000 0.458 63 L N 1.293 122.534 121.223 0.030 0.000 2.017 63 L HA -0.121 4.209 4.340 -0.018 0.000 0.208 63 L C 2.374 179.257 176.870 0.022 0.000 1.073 63 L CA 1.446 56.297 54.840 0.019 0.000 0.745 63 L CB -0.404 41.664 42.059 0.016 0.000 0.894 63 L HN 0.105 nan 8.230 nan 0.000 0.432 64 V N -0.220 119.728 119.914 0.057 0.000 2.358 64 V HA -0.276 3.833 4.120 -0.018 0.000 0.246 64 V C 2.539 178.660 176.094 0.046 0.000 1.047 64 V CA 1.984 64.331 62.300 0.079 0.000 1.035 64 V CB -0.441 31.490 31.823 0.180 0.000 0.658 64 V HN 0.427 nan 8.190 nan 0.000 0.452 65 I N 0.529 121.171 120.570 0.121 0.000 2.151 65 I HA -0.306 3.854 4.170 -0.018 0.000 0.243 65 I C 2.668 178.743 176.117 -0.070 0.000 1.080 65 I CA 1.697 63.035 61.300 0.064 0.000 1.339 65 I CB -0.556 37.522 38.000 0.130 0.000 1.039 65 I HN 0.314 nan 8.210 nan 0.000 0.409 66 A N 0.662 123.461 122.820 -0.035 0.000 1.902 66 A HA -0.173 4.137 4.320 -0.018 0.000 0.217 66 A C 2.306 179.837 177.584 -0.088 0.000 1.181 66 A CA 1.395 53.401 52.037 -0.053 0.000 0.623 66 A CB -0.822 18.161 19.000 -0.028 0.000 0.818 66 A HN 0.389 nan 8.150 nan 0.000 0.443 67 L N -0.676 120.492 121.223 -0.092 0.000 2.046 67 L HA -0.167 4.163 4.340 -0.018 0.000 0.208 67 L C 2.556 179.318 176.870 -0.181 0.000 1.077 67 L CA 1.139 55.913 54.840 -0.110 0.000 0.747 67 L CB -0.444 41.565 42.059 -0.082 0.000 0.896 67 L HN 0.270 nan 8.230 nan 0.000 0.432 68 V N 0.608 120.348 119.914 -0.290 0.000 2.307 68 V HA -0.277 3.833 4.120 -0.018 0.000 0.245 68 V C 2.506 178.394 176.094 -0.343 0.000 1.045 68 V CA 2.162 64.199 62.300 -0.438 0.000 1.024 68 V CB -0.611 30.660 31.823 -0.920 0.000 0.651 68 V HN 0.584 nan 8.190 nan 0.000 0.449 69 K N 0.669 120.909 120.400 -0.266 0.000 2.147 69 K HA -0.229 4.080 4.320 -0.018 0.000 0.205 69 K C 2.025 178.537 176.600 -0.147 0.000 1.049 69 K CA 2.029 58.204 56.287 -0.186 0.000 0.936 69 K CB -0.333 32.097 32.500 -0.117 0.000 0.722 69 K HN 0.559 nan 8.250 nan 0.000 0.446 70 E N 1.256 121.378 120.200 -0.130 0.000 2.028 70 E HA -0.237 4.102 4.350 -0.018 0.000 0.191 70 E C 2.303 178.835 176.600 -0.113 0.000 0.988 70 E CA 0.961 57.301 56.400 -0.100 0.000 0.799 70 E CB 0.013 29.664 29.700 -0.081 0.000 0.755 70 E HN 0.232 nan 8.360 nan 0.000 0.447 71 R N 0.958 121.374 120.500 -0.141 0.000 2.096 71 R HA -0.039 4.291 4.340 -0.018 0.000 0.235 71 R C 2.178 178.376 176.300 -0.170 0.000 1.127 71 R CA 1.297 57.313 56.100 -0.141 0.000 0.968 71 R CB -0.616 29.591 30.300 -0.154 0.000 0.861 71 R HN 0.386 nan 8.270 nan 0.000 0.440 72 I N -0.240 120.188 120.570 -0.237 0.000 3.251 72 I HA 0.056 4.216 4.170 -0.018 0.000 0.277 72 I C 1.226 177.223 176.117 -0.200 0.000 1.268 72 I CA 0.725 61.834 61.300 -0.318 0.000 1.449 72 I CB 0.003 37.708 38.000 -0.492 0.000 1.083 72 I HN 0.312 nan 8.210 nan 0.000 0.464 73 A N -0.201 122.540 122.820 -0.133 0.000 2.167 73 A HA -0.042 4.267 4.320 -0.018 0.000 0.214 73 A C 1.194 178.747 177.584 -0.052 0.000 1.151 73 A CA 0.117 52.108 52.037 -0.076 0.000 0.735 73 A CB -0.279 18.684 19.000 -0.062 0.000 0.802 73 A HN 0.438 nan 8.150 nan 0.000 0.467 74 Q N -0.322 119.441 119.800 -0.062 0.000 2.428 74 Q HA 0.098 4.428 4.340 -0.018 0.000 0.276 74 Q C 1.053 177.045 176.000 -0.014 0.000 1.059 74 Q CA 0.533 56.313 55.803 -0.037 0.000 0.923 74 Q CB 0.604 29.317 28.738 -0.043 0.000 1.283 74 Q HN 0.493 nan 8.270 nan 0.000 0.447 75 E N 1.298 121.497 120.200 -0.002 0.000 2.110 75 E HA -0.208 4.131 4.350 -0.018 0.000 0.193 75 E C 0.764 177.380 176.600 0.026 0.000 0.988 75 E CA 1.754 58.161 56.400 0.012 0.000 0.804 75 E CB -0.020 29.687 29.700 0.011 0.000 0.745 75 E HN 0.780 nan 8.360 nan 0.000 0.458 76 D N -0.853 119.561 120.400 0.024 0.000 2.351 76 D HA -0.150 4.479 4.640 -0.018 0.000 0.216 76 D C 0.842 177.183 176.300 0.069 0.000 0.968 76 D CA 0.547 54.570 54.000 0.039 0.000 0.899 76 D CB -0.789 40.029 40.800 0.031 0.000 0.907 76 D HN 0.218 nan 8.370 nan 0.000 0.514 77 C N 0.293 119.637 119.300 0.073 0.000 2.693 77 C HA 0.332 4.781 4.460 -0.018 0.000 0.286 77 C C 2.190 177.284 174.990 0.172 0.000 1.277 77 C CA -0.744 58.365 59.018 0.152 0.000 1.705 77 C CB -1.243 26.546 27.740 0.081 0.000 1.879 77 C HN 0.283 nan 8.230 nan 0.000 0.607 78 R N 1.934 122.496 120.500 0.104 0.000 2.080 78 R HA -0.101 4.228 4.340 -0.018 0.000 0.236 78 R C 1.044 177.398 176.300 0.089 0.000 1.137 78 R CA 1.322 57.473 56.100 0.086 0.000 0.943 78 R CB -0.158 30.176 30.300 0.057 0.000 0.846 78 R HN 0.521 nan 8.270 nan 0.000 0.431 79 N N -0.247 118.501 118.700 0.079 0.000 2.268 79 N HA 0.152 4.882 4.740 -0.018 0.000 0.204 79 N C 0.214 175.743 175.510 0.032 0.000 1.124 79 N CA 0.735 53.817 53.050 0.053 0.000 0.838 79 N CB 1.407 39.924 38.487 0.050 0.000 0.994 79 N HN 0.367 nan 8.380 nan 0.000 0.489 80 G N 0.445 109.277 108.800 0.054 0.000 2.354 80 G HA2 0.253 4.203 3.960 -0.018 0.000 0.582 80 G HA3 0.253 4.203 3.960 -0.018 0.000 0.582 80 G C -1.563 173.376 174.900 0.066 0.000 1.316 80 G CA -0.876 44.173 45.100 -0.085 0.000 0.995 80 G HN 0.185 nan 8.290 nan 0.000 0.573 81 F N -2.340 117.622 119.950 0.020 0.000 2.770 81 F HA 0.787 5.305 4.527 -0.016 0.000 0.313 81 F C -1.331 174.479 175.800 0.016 0.000 1.154 81 F CA -1.420 56.590 58.000 0.017 0.000 0.923 81 F CB 1.673 40.677 39.000 0.007 0.000 1.301 81 F HN 0.727 nan 8.300 nan 0.000 0.449 82 L N 3.241 124.625 121.223 0.268 0.000 2.319 82 L HA 0.641 4.971 4.340 -0.018 0.000 0.281 82 L C -1.493 175.511 176.870 0.223 0.000 1.005 82 L CA -0.733 54.211 54.840 0.173 0.000 0.828 82 L CB 1.392 43.506 42.059 0.093 0.000 1.227 82 L HN 0.727 nan 8.230 nan 0.000 0.415 83 L N 4.812 126.180 121.223 0.242 0.000 2.281 83 L HA 0.345 4.674 4.340 -0.018 0.000 0.285 83 L C -0.642 176.302 176.870 0.123 0.000 1.074 83 L CA -0.069 54.894 54.840 0.206 0.000 0.817 83 L CB 0.878 43.103 42.059 0.278 0.000 1.168 83 L HN 0.579 nan 8.230 nan 0.000 0.434 84 D N 2.680 123.136 120.400 0.092 0.000 2.375 84 D HA 0.469 5.099 4.640 -0.018 0.000 0.259 84 D C 0.585 176.913 176.300 0.048 0.000 1.235 84 D CA 0.350 54.373 54.000 0.038 0.000 0.924 84 D CB 1.163 41.962 40.800 -0.002 0.000 1.143 84 D HN 0.666 nan 8.370 nan 0.000 0.529 85 G N 2.654 111.493 108.800 0.064 0.000 2.231 85 G HA2 -0.173 3.776 3.960 -0.018 0.000 0.206 85 G HA3 -0.173 3.776 3.960 -0.018 0.000 0.206 85 G C -0.142 174.848 174.900 0.150 0.000 0.996 85 G CA -0.191 44.956 45.100 0.078 0.000 0.645 85 G HN 0.447 nan 8.290 nan 0.000 0.498 86 F N 2.246 122.204 119.950 0.013 0.000 2.556 86 F HA 0.717 5.233 4.527 -0.019 0.000 0.314 86 F C -2.487 173.337 175.800 0.040 0.000 1.106 86 F CA -2.401 55.611 58.000 0.020 0.000 0.911 86 F CB 2.316 41.320 39.000 0.007 0.000 1.190 86 F HN -0.084 nan 8.300 nan 0.000 0.448 87 P HA 0.356 nan 4.420 nan 0.000 0.274 87 P C -0.526 176.550 177.300 -0.374 0.000 1.237 87 P CA -0.192 62.368 63.100 -0.901 0.000 0.793 87 P CB 1.150 32.465 31.700 -0.643 0.000 0.977 88 R N -0.175 120.108 120.500 -0.362 0.000 2.394 88 R HA 0.198 4.528 4.340 -0.018 0.000 0.220 88 R C 0.246 176.446 176.300 -0.166 0.000 0.887 88 R CA 0.740 56.746 56.100 -0.156 0.000 1.034 88 R CB 0.010 30.268 30.300 -0.071 0.000 1.179 88 R HN 0.656 nan 8.270 nan 0.000 0.561 89 T N -3.311 111.107 114.554 -0.227 0.000 2.887 89 T HA 0.332 4.671 4.350 -0.018 0.000 0.292 89 T C 1.076 175.625 174.700 -0.252 0.000 1.087 89 T CA -0.876 61.109 62.100 -0.192 0.000 1.009 89 T CB 0.960 69.746 68.868 -0.136 0.000 1.203 89 T HN -0.210 nan 8.240 nan 0.000 0.518 90 I N 0.889 121.333 120.570 -0.211 0.000 2.179 90 I HA 0.017 4.176 4.170 -0.018 0.000 0.242 90 I C -0.733 175.250 176.117 -0.223 0.000 1.088 90 I CA 0.656 61.805 61.300 -0.251 0.000 1.357 90 I CB -2.454 35.472 38.000 -0.124 0.000 1.051 90 I HN 0.534 nan 8.210 nan 0.000 0.409 91 P HA -0.159 nan 4.420 nan 0.000 0.218 91 P C 1.762 179.001 177.300 -0.102 0.000 1.148 91 P CA 1.361 64.410 63.100 -0.085 0.000 0.822 91 P CB -0.072 31.598 31.700 -0.050 0.000 0.784 92 Q N -0.799 118.894 119.800 -0.177 0.000 2.079 92 Q HA -0.119 4.211 4.340 -0.018 0.000 0.200 92 Q C 2.236 178.069 176.000 -0.278 0.000 0.974 92 Q CA 1.628 57.283 55.803 -0.246 0.000 0.840 92 Q CB -0.673 27.753 28.738 -0.520 0.000 0.898 92 Q HN 0.177 nan 8.270 nan 0.000 0.430 93 A N 1.347 123.944 122.820 -0.373 0.000 1.902 93 A HA -0.219 4.090 4.320 -0.018 0.000 0.217 93 A C 1.681 179.168 177.584 -0.162 0.000 1.181 93 A CA 1.745 53.558 52.037 -0.374 0.000 0.623 93 A CB -0.427 18.001 19.000 -0.953 0.000 0.818 93 A HN 0.240 nan 8.150 nan 0.000 0.443 94 D N -0.067 120.256 120.400 -0.127 0.000 2.144 94 D HA -0.027 4.603 4.640 -0.018 0.000 0.200 94 D C 2.251 178.591 176.300 0.067 0.000 0.978 94 D CA 1.324 55.352 54.000 0.046 0.000 0.833 94 D CB -0.330 40.501 40.800 0.052 0.000 0.961 94 D HN 0.405 nan 8.370 nan 0.000 0.470 95 A N 0.911 123.763 122.820 0.053 0.000 1.908 95 A HA -0.192 4.117 4.320 -0.018 0.000 0.218 95 A C 2.203 179.863 177.584 0.127 0.000 1.181 95 A CA 1.619 53.710 52.037 0.090 0.000 0.627 95 A CB -0.580 18.486 19.000 0.111 0.000 0.818 95 A HN 0.242 nan 8.150 nan 0.000 0.445 96 M N -0.961 118.742 119.600 0.173 0.000 2.200 96 M HA -0.087 4.383 4.480 -0.018 0.000 0.265 96 M C 2.136 178.544 176.300 0.179 0.000 1.066 96 M CA 2.074 57.502 55.300 0.213 0.000 1.127 96 M CB -0.124 32.672 32.600 0.326 0.000 1.379 96 M HN 0.439 nan 8.290 nan 0.000 0.420 97 K N 0.542 121.047 120.400 0.176 0.000 2.025 97 K HA -0.186 4.124 4.320 -0.018 0.000 0.207 97 K C 1.543 178.214 176.600 0.119 0.000 1.049 97 K CA 1.881 58.271 56.287 0.170 0.000 0.933 97 K CB -0.167 32.453 32.500 0.200 0.000 0.714 97 K HN 0.586 nan 8.250 nan 0.000 0.438 98 E N -0.469 119.790 120.200 0.099 0.000 2.502 98 E HA -0.027 4.312 4.350 -0.018 0.000 0.194 98 E C 1.199 177.838 176.600 0.065 0.000 1.062 98 E CA 0.537 56.980 56.400 0.072 0.000 0.867 98 E CB 0.256 29.991 29.700 0.058 0.000 0.888 98 E HN 0.304 nan 8.360 nan 0.000 0.510 99 A N 1.531 124.398 122.820 0.078 0.000 2.251 99 A HA 0.351 4.661 4.320 -0.018 0.000 0.209 99 A C 1.722 179.348 177.584 0.069 0.000 1.187 99 A CA 0.511 52.588 52.037 0.066 0.000 0.823 99 A CB -0.316 18.725 19.000 0.067 0.000 0.846 99 A HN 0.426 nan 8.150 nan 0.000 0.486 100 G N -0.497 108.351 108.800 0.080 0.000 2.149 100 G HA2 -0.193 3.757 3.960 -0.018 0.000 0.235 100 G HA3 -0.193 3.757 3.960 -0.018 0.000 0.235 100 G C -0.070 174.888 174.900 0.097 0.000 1.018 100 G CA 0.188 45.335 45.100 0.078 0.000 0.728 100 G HN 0.516 nan 8.290 nan 0.000 0.508 101 I N 1.532 122.179 120.570 0.128 0.000 2.337 101 I HA 0.270 4.429 4.170 -0.018 0.000 0.285 101 I C 0.046 176.270 176.117 0.177 0.000 1.041 101 I CA -0.616 60.784 61.300 0.167 0.000 1.199 101 I CB 0.528 38.651 38.000 0.206 0.000 1.370 101 I HN 0.089 nan 8.210 nan 0.000 0.470 102 N N 5.792 124.572 118.700 0.133 0.000 2.456 102 N HA 0.546 5.275 4.740 -0.018 0.000 0.296 102 N C -0.475 175.070 175.510 0.058 0.000 1.102 102 N CA -0.487 52.629 53.050 0.109 0.000 0.924 102 N CB 3.227 41.757 38.487 0.072 0.000 1.186 102 N HN 0.344 nan 8.380 nan 0.000 0.492 103 V N -1.392 118.544 119.914 0.036 0.000 3.096 103 V HA 0.444 4.554 4.120 -0.018 0.000 0.319 103 V C 0.214 176.253 176.094 -0.092 0.000 1.103 103 V CA -0.537 61.731 62.300 -0.054 0.000 1.016 103 V CB 2.067 33.856 31.823 -0.057 0.000 1.090 103 V HN 0.551 nan 8.190 nan 0.000 0.449 104 D N -0.427 119.888 120.400 -0.142 0.000 2.324 104 D HA 0.148 4.777 4.640 -0.018 0.000 0.212 104 D C -0.522 175.488 176.300 -0.484 0.000 0.984 104 D CA 1.539 55.377 54.000 -0.270 0.000 0.885 104 D CB 0.413 41.087 40.800 -0.210 0.000 0.996 104 D HN 0.634 nan 8.370 nan 0.000 0.505 105 Y N 0.072 120.303 120.300 -0.114 0.000 2.442 105 Y HA 0.385 4.924 4.550 -0.017 0.000 0.344 105 Y C -0.426 175.384 175.900 -0.150 0.000 0.976 105 Y CA -0.898 57.130 58.100 -0.118 0.000 1.040 105 Y CB 2.459 40.836 38.460 -0.138 0.000 1.228 105 Y HN -0.401 nan 8.280 nan 0.000 0.451 106 V N 5.385 125.280 119.914 -0.031 0.000 2.378 106 V HA 0.419 4.528 4.120 -0.018 0.000 0.288 106 V C -0.620 175.286 176.094 -0.313 0.000 1.016 106 V CA -0.764 61.424 62.300 -0.186 0.000 0.840 106 V CB 1.347 33.054 31.823 -0.192 0.000 0.994 106 V HN 0.564 nan 8.190 nan 0.000 0.431 107 L N 4.719 125.831 121.223 -0.186 0.000 2.294 107 L HA 0.568 4.898 4.340 -0.018 0.000 0.283 107 L C 0.141 176.982 176.870 -0.048 0.000 1.015 107 L CA -0.236 54.504 54.840 -0.167 0.000 0.831 107 L CB 1.684 43.716 42.059 -0.044 0.000 1.217 107 L HN 0.641 nan 8.230 nan 0.000 0.420 108 E N 3.104 123.200 120.200 -0.173 0.000 2.227 108 E HA 0.355 4.694 4.350 -0.018 0.000 0.282 108 E C -1.422 175.227 176.600 0.083 0.000 1.015 108 E CA -0.719 55.719 56.400 0.064 0.000 0.823 108 E CB 1.024 30.779 29.700 0.091 0.000 1.081 108 E HN 0.263 nan 8.360 nan 0.000 0.396 109 F N 2.966 122.920 119.950 0.007 0.000 2.404 109 F HA 0.189 4.714 4.527 -0.004 0.000 0.354 109 F C 0.297 176.109 175.800 0.021 0.000 1.122 109 F CA -0.864 57.138 58.000 0.004 0.000 1.080 109 F CB 1.140 40.134 39.000 -0.011 0.000 1.131 109 F HN 0.346 nan 8.300 nan 0.000 0.471 110 D N 3.463 123.939 120.400 0.127 0.000 2.359 110 D HA 0.506 5.135 4.640 -0.018 0.000 0.230 110 D C -1.185 175.164 176.300 0.081 0.000 1.118 110 D CA 0.047 54.108 54.000 0.102 0.000 0.844 110 D CB 0.965 41.806 40.800 0.068 0.000 1.059 110 D HN 0.215 nan 8.370 nan 0.000 0.493 111 V N 5.525 125.485 119.914 0.076 0.000 2.668 111 V HA 0.378 4.487 4.120 -0.018 0.000 0.304 111 V C -2.093 174.027 176.094 0.043 0.000 1.071 111 V CA -1.522 60.806 62.300 0.046 0.000 0.894 111 V CB 2.028 33.872 31.823 0.034 0.000 1.008 111 V HN 0.511 nan 8.190 nan 0.000 0.425 112 P HA 0.214 nan 4.420 nan 0.000 0.269 112 P C 0.256 177.583 177.300 0.045 0.000 1.209 112 P CA -0.142 62.983 63.100 0.042 0.000 0.776 112 P CB 0.730 32.444 31.700 0.023 0.000 0.876 113 D N 1.149 121.590 120.400 0.068 0.000 2.123 113 D HA -0.157 4.472 4.640 -0.018 0.000 0.196 113 D C 1.349 177.680 176.300 0.052 0.000 0.992 113 D CA 1.423 55.471 54.000 0.079 0.000 0.833 113 D CB -0.190 40.667 40.800 0.095 0.000 0.954 113 D HN 0.492 nan 8.370 nan 0.000 0.455 114 E N -0.261 119.962 120.200 0.038 0.000 2.333 114 E HA -0.068 4.272 4.350 -0.018 0.000 0.198 114 E C 1.816 178.437 176.600 0.034 0.000 1.007 114 E CA 0.330 56.750 56.400 0.033 0.000 0.845 114 E CB -0.078 29.636 29.700 0.024 0.000 0.766 114 E HN 0.352 nan 8.360 nan 0.000 0.507 115 L N -0.299 120.939 121.223 0.025 0.000 2.477 115 L HA 0.123 4.453 4.340 -0.018 0.000 0.220 115 L C 1.867 178.767 176.870 0.049 0.000 1.106 115 L CA 0.111 54.962 54.840 0.019 0.000 0.851 115 L CB -0.054 41.990 42.059 -0.024 0.000 0.994 115 L HN 0.162 nan 8.230 nan 0.000 0.462 116 I N -0.658 119.938 120.570 0.045 0.000 2.202 116 I HA -0.237 3.923 4.170 -0.018 0.000 0.242 116 I C 2.475 178.637 176.117 0.074 0.000 1.091 116 I CA 1.008 62.335 61.300 0.045 0.000 1.368 116 I CB -0.213 37.798 38.000 0.017 0.000 1.058 116 I HN -0.011 nan 8.210 nan 0.000 0.410 117 V N 1.021 120.979 119.914 0.074 0.000 2.233 117 V HA -0.338 3.771 4.120 -0.018 0.000 0.247 117 V C 2.045 178.206 176.094 0.113 0.000 1.050 117 V CA 2.247 64.594 62.300 0.078 0.000 1.010 117 V CB -0.671 31.191 31.823 0.065 0.000 0.637 117 V HN 0.400 nan 8.190 nan 0.000 0.444 118 D N -0.755 119.734 120.400 0.149 0.000 2.218 118 D HA -0.116 4.513 4.640 -0.018 0.000 0.204 118 D C 2.383 178.892 176.300 0.348 0.000 0.976 118 D CA 0.899 55.028 54.000 0.215 0.000 0.853 118 D CB -0.221 40.734 40.800 0.258 0.000 0.939 118 D HN 0.381 nan 8.370 nan 0.000 0.481 119 R N 0.026 120.731 120.500 0.343 0.000 2.062 119 R HA -0.035 4.294 4.340 -0.018 0.000 0.231 119 R C 2.153 178.650 176.300 0.328 0.000 1.136 119 R CA 0.700 57.036 56.100 0.393 0.000 0.948 119 R CB -0.118 30.315 30.300 0.223 0.000 0.845 119 R HN 0.178 nan 8.270 nan 0.000 0.430 120 I N 1.128 121.801 120.570 0.172 0.000 2.315 120 I HA -0.180 3.979 4.170 -0.018 0.000 0.248 120 I C 2.501 178.648 176.117 0.051 0.000 1.117 120 I CA 1.220 62.577 61.300 0.096 0.000 1.404 120 I CB -1.144 36.889 38.000 0.055 0.000 1.071 120 I HN 0.071 nan 8.210 nan 0.000 0.419 121 V N -0.547 119.395 119.914 0.048 0.000 2.759 121 V HA 0.047 4.157 4.120 -0.018 0.000 0.256 121 V C 2.045 178.079 176.094 -0.099 0.000 1.080 121 V CA 1.669 63.963 62.300 -0.010 0.000 1.101 121 V CB -1.573 30.252 31.823 0.004 0.000 0.698 121 V HN 0.358 nan 8.190 nan 0.000 0.477 122 G N -0.010 108.674 108.800 -0.193 0.000 3.088 122 G HA2 0.122 4.071 3.960 -0.018 0.000 0.217 122 G HA3 0.122 4.071 3.960 -0.018 0.000 0.217 122 G C 0.767 175.314 174.900 -0.587 0.000 1.159 122 G CA -0.369 44.364 45.100 -0.612 0.000 0.760 122 G HN 0.534 nan 8.290 nan 0.000 0.550 123 R N 1.016 121.396 120.500 -0.198 0.000 2.389 123 R HA 0.360 4.689 4.340 -0.018 0.000 0.295 123 R C -0.443 175.835 176.300 -0.038 0.000 1.075 123 R CA -0.202 55.869 56.100 -0.048 0.000 1.005 123 R CB 0.372 30.697 30.300 0.041 0.000 0.987 123 R HN -0.067 nan 8.270 nan 0.000 0.452 124 R N 3.704 124.219 120.500 0.026 0.000 2.628 124 R HA 0.360 4.689 4.340 -0.018 0.000 0.288 124 R C -0.952 175.447 176.300 0.165 0.000 0.980 124 R CA -0.834 55.300 56.100 0.056 0.000 0.891 124 R CB 1.845 32.155 30.300 0.017 0.000 1.188 124 R HN 0.546 nan 8.270 nan 0.000 0.450 125 V N -1.276 118.717 119.914 0.131 0.000 2.960 125 V HA 0.482 4.592 4.120 -0.018 0.000 0.315 125 V C -0.202 176.013 176.094 0.200 0.000 1.087 125 V CA -0.834 61.568 62.300 0.170 0.000 0.982 125 V CB 2.406 34.273 31.823 0.074 0.000 1.039 125 V HN 0.826 nan 8.190 nan 0.000 0.437 126 H N 2.930 122.083 119.070 0.138 0.000 2.724 126 H HA 0.539 5.084 4.556 -0.018 0.000 0.278 126 H C 1.023 176.378 175.328 0.045 0.000 1.159 126 H CA 0.140 56.243 56.048 0.093 0.000 1.254 126 H CB 1.631 31.475 29.762 0.136 0.000 1.412 126 H HN 1.053 nan 8.280 nan 0.000 0.488 127 A N 6.573 129.254 122.820 -0.233 0.000 1.892 127 A HA -0.132 4.177 4.320 -0.018 0.000 0.218 127 A C -0.389 177.044 177.584 -0.252 0.000 1.188 127 A CA 1.095 53.016 52.037 -0.193 0.000 0.631 127 A CB -1.209 17.708 19.000 -0.139 0.000 0.822 127 A HN 0.580 nan 8.150 nan 0.000 0.447 128 P HA -0.099 nan 4.420 nan 0.000 0.220 128 P C 1.550 178.784 177.300 -0.111 0.000 1.148 128 P CA 1.885 64.821 63.100 -0.273 0.000 0.803 128 P CB 0.008 31.524 31.700 -0.306 0.000 0.782 129 S N -3.445 112.229 115.700 -0.043 0.000 2.524 129 S HA 0.380 4.840 4.470 -0.018 0.000 0.222 129 S C 1.683 176.315 174.600 0.054 0.000 1.040 129 S CA 0.589 58.854 58.200 0.108 0.000 0.915 129 S CB -0.294 63.077 63.200 0.286 0.000 0.831 129 S HN 0.228 nan 8.310 nan 0.000 0.492 130 G N 1.690 110.511 108.800 0.035 0.000 2.195 130 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.246 130 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.246 130 G C 0.142 175.044 174.900 0.003 0.000 0.984 130 G CA -0.118 44.986 45.100 0.006 0.000 0.633 130 G HN 0.575 nan 8.290 nan 0.000 0.525 131 R N -0.033 120.495 120.500 0.047 0.000 2.640 131 R HA 0.381 4.710 4.340 -0.018 0.000 0.270 131 R C 0.015 176.263 176.300 -0.087 0.000 1.024 131 R CA 0.532 56.597 56.100 -0.058 0.000 1.085 131 R CB 0.782 31.073 30.300 -0.016 0.000 0.963 131 R HN 0.146 nan 8.270 nan 0.000 0.426 132 V N 3.871 123.600 119.914 -0.309 0.000 2.823 132 V HA 0.473 4.582 4.120 -0.018 0.000 0.312 132 V C -1.019 174.805 176.094 -0.451 0.000 1.072 132 V CA -0.759 61.419 62.300 -0.203 0.000 0.937 132 V CB 1.656 33.416 31.823 -0.104 0.000 1.013 132 V HN 0.608 nan 8.190 nan 0.000 0.430 133 Y N 1.135 121.456 120.300 0.035 0.000 2.669 133 Y HA 0.637 5.177 4.550 -0.016 0.000 0.335 133 Y C -0.187 175.765 175.900 0.087 0.000 1.116 133 Y CA -0.893 57.240 58.100 0.056 0.000 1.081 133 Y CB 1.732 40.209 38.460 0.027 0.000 1.297 133 Y HN 0.603 nan 8.280 nan 0.000 0.484 134 H N 0.818 119.991 119.070 0.172 0.000 2.689 134 H HA 0.294 4.841 4.556 -0.016 0.000 0.346 134 H C 0.489 175.808 175.328 -0.014 0.000 1.037 134 H CA -0.404 55.670 56.048 0.043 0.000 1.234 134 H CB 2.449 32.236 29.762 0.041 0.000 1.572 134 H HN 0.655 nan 8.280 nan 0.000 0.524 135 V N 2.615 122.330 119.914 -0.330 0.000 2.720 135 V HA -0.115 3.994 4.120 -0.018 0.000 0.256 135 V C 1.161 177.211 176.094 -0.073 0.000 1.082 135 V CA 1.694 63.886 62.300 -0.180 0.000 1.101 135 V CB -0.290 31.389 31.823 -0.239 0.000 0.693 135 V HN 0.525 nan 8.190 nan 0.000 0.479 136 K N -1.381 119.021 120.400 0.003 0.000 2.424 136 K HA 0.384 4.693 4.320 -0.018 0.000 0.200 136 K C 1.585 178.309 176.600 0.206 0.000 1.279 136 K CA 0.510 56.812 56.287 0.026 0.000 0.918 136 K CB 0.090 32.492 32.500 -0.162 0.000 1.287 136 K HN 0.390 nan 8.250 nan 0.000 0.502 137 F N 0.867 120.996 119.950 0.298 0.000 2.473 137 F HA 0.200 4.718 4.527 -0.015 0.000 0.294 137 F C 0.633 176.478 175.800 0.074 0.000 1.103 137 F CA 0.269 58.275 58.000 0.010 0.000 1.442 137 F CB -0.026 38.775 39.000 -0.332 0.000 1.097 137 F HN -0.008 nan 8.300 nan 0.000 0.547 138 N N 0.135 119.027 118.700 0.319 0.000 2.732 138 N HA 0.153 4.883 4.740 -0.018 0.000 0.230 138 N C -3.143 172.527 175.510 0.267 0.000 1.487 138 N CA -1.051 52.151 53.050 0.252 0.000 0.765 138 N CB 1.141 39.763 38.487 0.224 0.000 1.384 138 N HN -0.204 nan 8.380 nan 0.000 0.530 139 P HA 0.278 nan 4.420 nan 0.000 0.274 139 P C -2.554 174.856 177.300 0.184 0.000 1.237 139 P CA -0.886 62.310 63.100 0.159 0.000 0.793 139 P CB 0.312 32.063 31.700 0.084 0.000 0.977 140 P HA 0.057 nan 4.420 nan 0.000 0.272 140 P C 0.732 178.019 177.300 -0.022 0.000 1.230 140 P CA -0.248 62.797 63.100 -0.091 0.000 0.788 140 P CB 1.033 32.433 31.700 -0.499 0.000 0.949 141 K N 0.674 121.075 120.400 0.001 0.000 2.044 141 K HA -0.069 4.240 4.320 -0.018 0.000 0.210 141 K C 0.088 176.673 176.600 -0.024 0.000 1.049 141 K CA 1.359 57.650 56.287 0.006 0.000 0.927 141 K CB -0.103 32.405 32.500 0.013 0.000 0.713 141 K HN 0.278 nan 8.250 nan 0.000 0.443 142 V N 2.075 121.953 119.914 -0.060 0.000 2.448 142 V HA 0.120 4.230 4.120 -0.018 0.000 0.295 142 V C -0.576 175.461 176.094 -0.094 0.000 1.025 142 V CA -0.965 61.297 62.300 -0.063 0.000 0.859 142 V CB 1.374 33.163 31.823 -0.057 0.000 0.988 142 V HN 0.277 nan 8.190 nan 0.000 0.431 143 E N 3.461 123.617 120.200 -0.073 0.000 2.694 143 E HA 0.154 4.494 4.350 -0.018 0.000 0.250 143 E C 1.282 177.821 176.600 -0.101 0.000 0.963 143 E CA 1.137 57.487 56.400 -0.083 0.000 0.949 143 E CB 0.148 29.814 29.700 -0.057 0.000 0.911 143 E HN 1.179 nan 8.360 nan 0.000 0.500 144 G N 3.974 112.694 108.800 -0.133 0.000 2.162 144 G HA2 -0.244 3.706 3.960 -0.018 0.000 0.260 144 G HA3 -0.244 3.706 3.960 -0.018 0.000 0.260 144 G C -0.308 174.507 174.900 -0.140 0.000 0.976 144 G CA 0.510 45.535 45.100 -0.125 0.000 0.655 144 G HN 0.467 nan 8.290 nan 0.000 0.533 145 K N 0.577 120.862 120.400 -0.191 0.000 2.324 145 K HA 0.459 4.768 4.320 -0.018 0.000 0.253 145 K C -0.683 175.738 176.600 -0.298 0.000 0.932 145 K CA -0.998 55.183 56.287 -0.177 0.000 0.799 145 K CB 1.980 34.408 32.500 -0.120 0.000 1.154 145 K HN 0.202 nan 8.250 nan 0.000 0.425 146 D N 1.224 121.481 120.400 -0.238 0.000 2.425 146 D HA -0.010 4.619 4.640 -0.018 0.000 0.247 146 D C 0.391 176.595 176.300 -0.159 0.000 1.147 146 D CA 0.300 54.148 54.000 -0.252 0.000 0.879 146 D CB 0.777 41.364 40.800 -0.354 0.000 1.179 146 D HN 0.297 nan 8.370 nan 0.000 0.456 147 D N 2.480 122.865 120.400 -0.025 0.000 2.144 147 D HA -0.120 4.510 4.640 -0.018 0.000 0.199 147 D C 1.840 178.132 176.300 -0.013 0.000 0.984 147 D CA 0.871 54.883 54.000 0.019 0.000 0.834 147 D CB 0.144 41.028 40.800 0.140 0.000 0.955 147 D HN 0.275 nan 8.370 nan 0.000 0.465 148 V N 0.262 120.153 119.914 -0.040 0.000 2.500 148 V HA -0.086 4.023 4.120 -0.018 0.000 0.243 148 V C 2.397 178.444 176.094 -0.078 0.000 1.039 148 V CA 1.942 64.210 62.300 -0.052 0.000 1.053 148 V CB -0.308 31.484 31.823 -0.052 0.000 0.695 148 V HN 0.344 nan 8.190 nan 0.000 0.463 149 T N -3.686 110.779 114.554 -0.148 0.000 2.990 149 T HA 0.341 4.681 4.350 -0.018 0.000 0.249 149 T C 1.621 176.275 174.700 -0.077 0.000 1.039 149 T CA 1.039 63.077 62.100 -0.105 0.000 1.036 149 T CB 0.898 69.699 68.868 -0.111 0.000 0.994 149 T HN 0.920 nan 8.240 nan 0.000 0.489 150 G N 1.489 110.227 108.800 -0.103 0.000 2.179 150 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.260 150 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.260 150 G C -0.187 174.682 174.900 -0.052 0.000 0.977 150 G CA 0.235 45.291 45.100 -0.073 0.000 0.641 150 G HN 0.688 nan 8.290 nan 0.000 0.533 151 E N 0.458 120.637 120.200 -0.035 0.000 2.390 151 E HA 0.419 4.758 4.350 -0.018 0.000 0.261 151 E C 0.392 177.021 176.600 0.049 0.000 1.076 151 E CA -0.415 56.012 56.400 0.045 0.000 0.905 151 E CB 0.583 30.383 29.700 0.166 0.000 0.984 151 E HN 0.310 nan 8.360 nan 0.000 0.427 152 E N 2.022 122.246 120.200 0.040 0.000 2.417 152 E HA 0.006 4.346 4.350 -0.018 0.000 0.261 152 E C -0.877 175.747 176.600 0.040 0.000 1.000 152 E CA 0.089 56.497 56.400 0.013 0.000 0.919 152 E CB 0.275 29.976 29.700 0.001 0.000 0.955 152 E HN 0.289 nan 8.360 nan 0.000 0.455 153 L N 3.590 124.813 121.223 0.001 0.000 2.453 153 L HA 0.354 4.683 4.340 -0.018 0.000 0.261 153 L C 0.829 177.703 176.870 0.007 0.000 1.179 153 L CA -0.265 54.587 54.840 0.020 0.000 0.813 153 L CB 0.765 42.800 42.059 -0.040 0.000 1.110 153 L HN 0.697 nan 8.230 nan 0.000 0.466 154 T N -2.831 111.733 114.554 0.017 0.000 2.888 154 T HA 0.577 4.917 4.350 -0.018 0.000 0.288 154 T C -0.308 174.392 174.700 -0.001 0.000 1.063 154 T CA -0.737 61.362 62.100 -0.002 0.000 1.010 154 T CB 1.879 70.743 68.868 -0.008 0.000 1.214 154 T HN 0.653 nan 8.240 nan 0.000 0.533 155 T N -0.501 114.046 114.554 -0.012 0.000 2.797 155 T HA 0.562 4.901 4.350 -0.018 0.000 0.279 155 T C -0.146 174.548 174.700 -0.011 0.000 0.991 155 T CA -0.954 61.138 62.100 -0.014 0.000 0.979 155 T CB 0.718 69.570 68.868 -0.026 0.000 0.943 155 T HN 0.707 nan 8.240 nan 0.000 0.444 156 R N 2.323 122.819 120.500 -0.007 0.000 2.590 156 R HA 0.183 4.512 4.340 -0.018 0.000 0.274 156 R C 0.992 177.287 176.300 -0.008 0.000 1.061 156 R CA -0.438 55.658 56.100 -0.007 0.000 1.081 156 R CB 0.568 30.866 30.300 -0.004 0.000 0.984 156 R HN 0.683 nan 8.270 nan 0.000 0.448 157 K N 1.150 121.546 120.400 -0.008 0.000 2.280 157 K HA -0.129 4.180 4.320 -0.018 0.000 0.202 157 K C 0.713 177.311 176.600 -0.003 0.000 1.047 157 K CA 1.282 57.565 56.287 -0.006 0.000 0.942 157 K CB 0.064 32.560 32.500 -0.007 0.000 0.739 157 K HN 0.599 nan 8.250 nan 0.000 0.457 158 D N -0.558 119.841 120.400 -0.002 0.000 2.424 158 D HA -0.002 4.627 4.640 -0.018 0.000 0.220 158 D C -0.255 176.047 176.300 0.004 0.000 1.150 158 D CA -0.018 53.983 54.000 0.002 0.000 0.831 158 D CB 0.129 40.931 40.800 0.003 0.000 0.981 158 D HN -0.095 nan 8.370 nan 0.000 0.500 159 D N 0.797 121.198 120.400 0.001 0.000 2.561 159 D HA 0.079 4.708 4.640 -0.018 0.000 0.232 159 D C -0.017 176.286 176.300 0.004 0.000 1.198 159 D CA -0.059 53.943 54.000 0.004 0.000 0.826 159 D CB 0.173 40.973 40.800 -0.000 0.000 0.992 159 D HN 0.323 nan 8.370 nan 0.000 0.490 160 Q N 0.250 120.054 119.800 0.006 0.000 2.227 160 Q HA 0.150 4.479 4.340 -0.018 0.000 0.245 160 Q C 1.223 177.232 176.000 0.014 0.000 0.926 160 Q CA -0.454 55.353 55.803 0.007 0.000 0.895 160 Q CB 1.659 30.400 28.738 0.005 0.000 1.230 160 Q HN 0.021 nan 8.270 nan 0.000 0.450 161 E N 1.491 121.701 120.200 0.017 0.000 2.070 161 E HA -0.338 4.001 4.350 -0.018 0.000 0.197 161 E C 1.270 177.885 176.600 0.024 0.000 1.004 161 E CA 1.890 58.305 56.400 0.024 0.000 0.805 161 E CB 0.191 29.905 29.700 0.025 0.000 0.744 161 E HN 0.726 nan 8.360 nan 0.000 0.451 162 E N -0.208 120.004 120.200 0.020 0.000 2.085 162 E HA -0.167 4.173 4.350 -0.018 0.000 0.194 162 E C 1.924 178.538 176.600 0.022 0.000 0.994 162 E CA 2.324 58.737 56.400 0.021 0.000 0.801 162 E CB -0.363 29.346 29.700 0.017 0.000 0.743 162 E HN 0.208 nan 8.360 nan 0.000 0.453 163 T N -0.092 114.473 114.554 0.019 0.000 2.788 163 T HA -0.106 4.233 4.350 -0.018 0.000 0.268 163 T C 1.889 176.603 174.700 0.023 0.000 1.044 163 T CA 1.279 63.390 62.100 0.019 0.000 1.139 163 T CB -0.307 68.570 68.868 0.014 0.000 0.867 163 T HN 0.029 nan 8.240 nan 0.000 0.454 164 V N 1.688 121.616 119.914 0.023 0.000 2.343 164 V HA -0.195 3.914 4.120 -0.018 0.000 0.247 164 V C 2.624 178.740 176.094 0.035 0.000 1.051 164 V CA 1.584 63.900 62.300 0.026 0.000 1.036 164 V CB -0.603 31.237 31.823 0.028 0.000 0.654 164 V HN 0.414 nan 8.190 nan 0.000 0.451 165 R N 0.172 120.696 120.500 0.040 0.000 2.091 165 R HA -0.204 4.126 4.340 -0.018 0.000 0.238 165 R C 2.405 178.740 176.300 0.058 0.000 1.136 165 R CA 1.660 57.790 56.100 0.051 0.000 0.959 165 R CB -0.378 29.948 30.300 0.043 0.000 0.856 165 R HN 0.516 nan 8.270 nan 0.000 0.437 166 K N 0.208 120.636 120.400 0.046 0.000 2.057 166 K HA -0.090 4.220 4.320 -0.018 0.000 0.206 166 K C 2.218 178.851 176.600 0.055 0.000 1.050 166 K CA 1.100 57.415 56.287 0.048 0.000 0.935 166 K CB -0.089 32.432 32.500 0.035 0.000 0.715 166 K HN 0.139 nan 8.250 nan 0.000 0.439 167 R N 0.861 121.388 120.500 0.045 0.000 2.091 167 R HA -0.103 4.227 4.340 -0.018 0.000 0.238 167 R C 2.401 178.740 176.300 0.064 0.000 1.136 167 R CA 1.096 57.223 56.100 0.045 0.000 0.959 167 R CB -0.519 29.795 30.300 0.022 0.000 0.856 167 R HN 0.216 nan 8.270 nan 0.000 0.437 168 L N 0.426 121.688 121.223 0.066 0.000 1.989 168 L HA -0.221 4.108 4.340 -0.018 0.000 0.211 168 L C 2.478 179.479 176.870 0.218 0.000 1.071 168 L CA 1.384 56.287 54.840 0.104 0.000 0.749 168 L CB -0.476 41.672 42.059 0.148 0.000 0.890 168 L HN 0.052 nan 8.230 nan 0.000 0.431 169 V N -0.429 119.600 119.914 0.190 0.000 2.287 169 V HA -0.287 3.822 4.120 -0.018 0.000 0.248 169 V C 2.516 178.699 176.094 0.148 0.000 1.053 169 V CA 1.751 64.163 62.300 0.186 0.000 1.027 169 V CB -0.556 31.332 31.823 0.109 0.000 0.646 169 V HN 0.457 nan 8.190 nan 0.000 0.447 170 E N -0.701 119.561 120.200 0.103 0.000 2.077 170 E HA -0.251 4.088 4.350 -0.018 0.000 0.193 170 E C 2.058 178.692 176.600 0.057 0.000 0.989 170 E CA 1.831 58.271 56.400 0.068 0.000 0.800 170 E CB -0.365 29.367 29.700 0.054 0.000 0.746 170 E HN 0.796 nan 8.360 nan 0.000 0.452 171 Y N 1.661 121.922 120.300 -0.066 0.000 2.114 171 Y HA -0.239 4.299 4.550 -0.018 0.000 0.284 171 Y C 2.407 178.226 175.900 -0.136 0.000 1.143 171 Y CA 1.954 59.967 58.100 -0.144 0.000 1.135 171 Y CB -0.363 37.940 38.460 -0.262 0.000 0.980 171 Y HN 0.152 nan 8.280 nan 0.000 0.499 172 H N -0.245 118.892 119.070 0.112 0.000 2.456 172 H HA -0.160 4.385 4.556 -0.018 0.000 0.296 172 H C 2.072 177.358 175.328 -0.071 0.000 1.079 172 H CA 1.776 57.832 56.048 0.014 0.000 1.322 172 H CB -0.139 29.691 29.762 0.113 0.000 1.388 172 H HN 0.565 nan 8.280 nan 0.000 0.538 173 Q N -0.499 119.329 119.800 0.048 0.000 2.134 173 Q HA -0.013 4.316 4.340 -0.018 0.000 0.195 173 Q C 1.762 177.728 176.000 -0.057 0.000 0.958 173 Q CA 0.502 56.310 55.803 0.008 0.000 0.840 173 Q CB 0.459 29.213 28.738 0.027 0.000 0.918 173 Q HN 0.201 nan 8.270 nan 0.000 0.467 174 M N -1.217 118.327 119.600 -0.094 0.000 2.567 174 M HA 0.107 4.577 4.480 -0.018 0.000 0.261 174 M C 1.357 177.549 176.300 -0.180 0.000 1.180 174 M CA 0.862 56.097 55.300 -0.108 0.000 1.143 174 M CB 0.258 32.815 32.600 -0.072 0.000 1.319 174 M HN 0.101 nan 8.290 nan 0.000 0.490 175 T N 0.195 114.556 114.554 -0.320 0.000 2.999 175 T HA 0.281 4.620 4.350 -0.018 0.000 0.247 175 T C 1.923 176.318 174.700 -0.508 0.000 1.012 175 T CA 0.723 62.578 62.100 -0.409 0.000 1.048 175 T CB 0.130 68.741 68.868 -0.428 0.000 1.020 175 T HN 0.296 nan 8.240 nan 0.000 0.478 176 A N 2.579 124.980 122.820 -0.699 0.000 1.948 176 A HA -0.047 4.262 4.320 -0.018 0.000 0.220 176 A C -0.130 177.376 177.584 -0.130 0.000 1.177 176 A CA 1.436 53.229 52.037 -0.406 0.000 0.636 176 A CB -1.668 17.199 19.000 -0.221 0.000 0.815 176 A HN 0.359 nan 8.150 nan 0.000 0.449 177 P HA -0.080 nan 4.420 nan 0.000 0.228 177 P C 1.132 178.433 177.300 0.003 0.000 1.151 177 P CA 0.603 63.680 63.100 -0.039 0.000 0.770 177 P CB -0.119 31.551 31.700 -0.049 0.000 0.786 178 L N -1.582 119.635 121.223 -0.010 0.000 2.291 178 L HA -0.104 4.225 4.340 -0.018 0.000 0.214 178 L C 2.192 179.211 176.870 0.249 0.000 1.120 178 L CA 0.877 55.758 54.840 0.069 0.000 0.799 178 L CB -0.562 41.538 42.059 0.068 0.000 0.925 178 L HN -0.007 nan 8.230 nan 0.000 0.446 179 I N -0.115 120.580 120.570 0.208 0.000 2.142 179 I HA -0.234 3.925 4.170 -0.018 0.000 0.240 179 I C 2.608 178.789 176.117 0.106 0.000 1.078 179 I CA 1.652 63.108 61.300 0.260 0.000 1.343 179 I CB -0.809 37.315 38.000 0.207 0.000 1.046 179 I HN 0.267 nan 8.210 nan 0.000 0.405 180 G N -0.442 108.387 108.800 0.048 0.000 2.408 180 G HA2 -0.317 3.633 3.960 -0.018 0.000 0.217 180 G HA3 -0.317 3.633 3.960 -0.018 0.000 0.217 180 G C 1.623 176.510 174.900 -0.023 0.000 1.150 180 G CA 0.572 45.659 45.100 -0.022 0.000 0.776 180 G HN 0.346 nan 8.290 nan 0.000 0.542 181 Y N 0.510 120.738 120.300 -0.120 0.000 2.081 181 Y HA -0.223 4.316 4.550 -0.019 0.000 0.280 181 Y C 2.442 178.183 175.900 -0.264 0.000 1.163 181 Y CA 1.796 59.752 58.100 -0.240 0.000 1.135 181 Y CB -0.224 38.010 38.460 -0.377 0.000 0.970 181 Y HN 0.256 nan 8.280 nan 0.000 0.498 182 Y N -1.108 119.365 120.300 0.288 0.000 2.420 182 Y HA -0.039 4.501 4.550 -0.017 0.000 0.292 182 Y C 2.674 178.603 175.900 0.048 0.000 1.119 182 Y CA 1.060 59.314 58.100 0.256 0.000 1.229 182 Y CB -0.577 38.140 38.460 0.428 0.000 1.026 182 Y HN 0.034 nan 8.280 nan 0.000 0.554 183 S N -0.009 115.622 115.700 -0.114 0.000 2.370 183 S HA -0.214 4.245 4.470 -0.018 0.000 0.226 183 S C 2.065 176.576 174.600 -0.148 0.000 1.033 183 S CA 1.389 59.375 58.200 -0.356 0.000 1.011 183 S CB -0.165 62.767 63.200 -0.448 0.000 0.852 183 S HN 0.379 nan 8.310 nan 0.000 0.457 184 K N 0.872 121.189 120.400 -0.139 0.000 2.025 184 K HA -0.100 4.210 4.320 -0.018 0.000 0.207 184 K C 2.041 178.569 176.600 -0.120 0.000 1.049 184 K CA 1.095 57.293 56.287 -0.149 0.000 0.933 184 K CB -0.041 32.327 32.500 -0.221 0.000 0.714 184 K HN 0.161 nan 8.250 nan 0.000 0.438 185 E N 0.352 120.487 120.200 -0.107 0.000 2.085 185 E HA -0.205 4.135 4.350 -0.018 0.000 0.194 185 E C 1.905 178.528 176.600 0.038 0.000 0.994 185 E CA 1.329 57.719 56.400 -0.017 0.000 0.801 185 E CB -0.286 29.498 29.700 0.141 0.000 0.743 185 E HN 0.394 nan 8.360 nan 0.000 0.453 186 A N 1.212 124.077 122.820 0.075 0.000 1.933 186 A HA -0.203 4.106 4.320 -0.018 0.000 0.218 186 A C 1.986 179.579 177.584 0.015 0.000 1.175 186 A CA 1.577 53.656 52.037 0.070 0.000 0.628 186 A CB -0.444 18.633 19.000 0.127 0.000 0.814 186 A HN 0.218 nan 8.150 nan 0.000 0.444 187 E N -0.461 119.730 120.200 -0.016 0.000 2.347 187 E HA 0.051 4.391 4.350 -0.018 0.000 0.196 187 E C 1.862 178.445 176.600 -0.028 0.000 1.008 187 E CA 0.564 56.947 56.400 -0.028 0.000 0.852 187 E CB -0.150 29.523 29.700 -0.046 0.000 0.783 187 E HN 0.620 nan 8.360 nan 0.000 0.505 188 A N 0.297 123.099 122.820 -0.031 0.000 2.208 188 A HA 0.220 4.530 4.320 -0.018 0.000 0.209 188 A C 1.716 179.288 177.584 -0.018 0.000 1.161 188 A CA 0.740 52.759 52.037 -0.030 0.000 0.782 188 A CB -0.316 18.659 19.000 -0.041 0.000 0.816 188 A HN 0.302 nan 8.150 nan 0.000 0.477 189 G N -0.447 108.345 108.800 -0.013 0.000 2.147 189 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.244 189 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.244 189 G C 0.488 175.380 174.900 -0.013 0.000 1.005 189 G CA 0.508 45.599 45.100 -0.014 0.000 0.713 189 G HN 0.454 nan 8.290 nan 0.000 0.515 190 N N -0.628 118.072 118.700 0.001 0.000 2.392 190 N HA 0.223 4.952 4.740 -0.018 0.000 0.177 190 N C 0.898 176.414 175.510 0.010 0.000 1.066 190 N CA 1.372 54.430 53.050 0.013 0.000 0.895 190 N CB 0.572 39.081 38.487 0.036 0.000 0.988 190 N HN 0.616 nan 8.380 nan 0.000 0.457 191 T N -1.078 113.478 114.554 0.004 0.000 2.718 191 T HA 0.300 4.639 4.350 -0.018 0.000 0.306 191 T C -1.877 172.790 174.700 -0.055 0.000 1.485 191 T CA -0.769 61.307 62.100 -0.039 0.000 0.997 191 T CB 1.287 70.173 68.868 0.030 0.000 1.504 191 T HN -0.108 nan 8.240 nan 0.000 0.497 192 K N 1.214 121.521 120.400 -0.155 0.000 2.164 192 K HA 0.638 4.947 4.320 -0.018 0.000 0.258 192 K C -1.830 174.809 176.600 0.065 0.000 0.951 192 K CA -0.656 55.572 56.287 -0.098 0.000 0.844 192 K CB 1.158 33.468 32.500 -0.316 0.000 1.099 192 K HN 0.567 nan 8.250 nan 0.000 0.435 193 Y N 1.974 122.291 120.300 0.029 0.000 2.446 193 Y HA 0.661 5.199 4.550 -0.019 0.000 0.345 193 Y C -1.318 174.628 175.900 0.076 0.000 0.984 193 Y CA -0.436 57.706 58.100 0.069 0.000 1.058 193 Y CB 2.069 40.575 38.460 0.076 0.000 1.220 193 Y HN 0.710 nan 8.280 nan 0.000 0.455 194 A N 5.459 128.149 122.820 -0.218 0.000 2.574 194 A HA 0.641 4.950 4.320 -0.018 0.000 0.297 194 A C -1.889 175.587 177.584 -0.180 0.000 1.062 194 A CA -1.009 50.994 52.037 -0.057 0.000 0.686 194 A CB 1.759 20.742 19.000 -0.029 0.000 1.285 194 A HN 0.662 nan 8.150 nan 0.000 0.403 195 K N 0.894 121.279 120.400 -0.023 0.000 2.324 195 K HA 0.728 5.037 4.320 -0.018 0.000 0.253 195 K C -0.799 175.744 176.600 -0.096 0.000 0.932 195 K CA -0.569 55.696 56.287 -0.037 0.000 0.799 195 K CB 1.907 34.466 32.500 0.098 0.000 1.154 195 K HN 1.046 nan 8.250 nan 0.000 0.425 196 V N -0.438 119.364 119.914 -0.188 0.000 2.960 196 V HA 0.456 4.566 4.120 -0.018 0.000 0.315 196 V C -0.712 175.297 176.094 -0.141 0.000 1.087 196 V CA -0.948 61.228 62.300 -0.207 0.000 0.982 196 V CB 1.738 33.342 31.823 -0.365 0.000 1.039 196 V HN 0.817 nan 8.190 nan 0.000 0.437 197 D N 2.358 122.700 120.400 -0.097 0.000 2.374 197 D HA 0.343 4.972 4.640 -0.018 0.000 0.240 197 D C 1.180 177.455 176.300 -0.042 0.000 1.229 197 D CA 0.556 54.526 54.000 -0.049 0.000 0.895 197 D CB 0.997 41.776 40.800 -0.036 0.000 1.046 197 D HN 0.904 nan 8.370 nan 0.000 0.498 198 G N 2.395 111.197 108.800 0.003 0.000 2.848 198 G HA2 -0.140 3.810 3.960 -0.018 0.000 0.208 198 G HA3 -0.140 3.810 3.960 -0.018 0.000 0.208 198 G C 1.242 176.164 174.900 0.036 0.000 1.152 198 G CA 0.830 45.972 45.100 0.071 0.000 0.789 198 G HN 0.560 nan 8.290 nan 0.000 0.531 199 T N -2.265 112.286 114.554 -0.005 0.000 3.086 199 T HA 0.282 4.621 4.350 -0.018 0.000 0.250 199 T C 0.990 175.659 174.700 -0.052 0.000 1.074 199 T CA -0.259 61.817 62.100 -0.040 0.000 0.988 199 T CB 0.252 69.093 68.868 -0.045 0.000 0.988 199 T HN 0.134 nan 8.240 nan 0.000 0.530 200 K N 2.234 122.613 120.400 -0.034 0.000 2.230 200 K HA 0.325 4.634 4.320 -0.018 0.000 0.253 200 K C -2.541 174.041 176.600 -0.030 0.000 1.008 200 K CA -1.754 54.511 56.287 -0.036 0.000 0.910 200 K CB -0.042 32.438 32.500 -0.033 0.000 0.994 200 K HN 0.121 nan 8.250 nan 0.000 0.495 201 P HA -0.081 nan 4.420 nan 0.000 0.268 201 P C 0.817 178.125 177.300 0.013 0.000 1.208 201 P CA -0.108 62.985 63.100 -0.012 0.000 0.777 201 P CB 0.488 32.181 31.700 -0.012 0.000 0.875 202 V N 2.244 122.187 119.914 0.048 0.000 2.278 202 V HA -0.349 3.760 4.120 -0.018 0.000 0.251 202 V C 2.339 178.460 176.094 0.046 0.000 1.062 202 V CA 2.778 65.138 62.300 0.100 0.000 1.038 202 V CB -1.634 30.289 31.823 0.166 0.000 0.646 202 V HN 0.719 nan 8.190 nan 0.000 0.447 203 A N -0.635 122.179 122.820 -0.010 0.000 1.940 203 A HA -0.262 4.047 4.320 -0.018 0.000 0.219 203 A C 2.182 179.711 177.584 -0.092 0.000 1.176 203 A CA 2.037 54.017 52.037 -0.094 0.000 0.631 203 A CB -0.435 18.521 19.000 -0.074 0.000 0.814 203 A HN 0.678 nan 8.150 nan 0.000 0.446 204 E N -0.445 119.724 120.200 -0.052 0.000 2.072 204 E HA -0.077 4.262 4.350 -0.018 0.000 0.190 204 E C 1.995 178.563 176.600 -0.054 0.000 0.982 204 E CA 1.097 57.465 56.400 -0.053 0.000 0.803 204 E CB -0.257 29.419 29.700 -0.041 0.000 0.755 204 E HN 0.408 nan 8.360 nan 0.000 0.453 205 V N 1.686 121.580 119.914 -0.033 0.000 2.343 205 V HA -0.266 3.843 4.120 -0.018 0.000 0.247 205 V C 2.480 178.553 176.094 -0.036 0.000 1.051 205 V CA 1.887 64.164 62.300 -0.038 0.000 1.036 205 V CB -0.580 31.253 31.823 0.018 0.000 0.654 205 V HN 0.220 nan 8.190 nan 0.000 0.451 206 R N 0.385 120.871 120.500 -0.023 0.000 2.091 206 R HA -0.186 4.144 4.340 -0.018 0.000 0.238 206 R C 2.277 178.521 176.300 -0.093 0.000 1.136 206 R CA 1.755 57.819 56.100 -0.060 0.000 0.959 206 R CB -0.412 29.710 30.300 -0.297 0.000 0.856 206 R HN 0.488 nan 8.270 nan 0.000 0.437 207 A N 1.053 123.809 122.820 -0.106 0.000 1.898 207 A HA -0.165 4.145 4.320 -0.018 0.000 0.216 207 A C 1.635 179.175 177.584 -0.073 0.000 1.181 207 A CA 1.789 53.772 52.037 -0.090 0.000 0.620 207 A CB -0.457 18.492 19.000 -0.084 0.000 0.819 207 A HN 0.375 nan 8.150 nan 0.000 0.442 208 D N 0.151 120.505 120.400 -0.077 0.000 2.097 208 D HA -0.113 4.516 4.640 -0.018 0.000 0.195 208 D C 1.930 178.172 176.300 -0.097 0.000 0.989 208 D CA 1.062 55.012 54.000 -0.084 0.000 0.827 208 D CB -0.368 40.372 40.800 -0.099 0.000 0.966 208 D HN 0.446 nan 8.370 nan 0.000 0.456 209 L N 0.454 121.615 121.223 -0.102 0.000 2.083 209 L HA -0.160 4.169 4.340 -0.018 0.000 0.209 209 L C 2.352 179.174 176.870 -0.080 0.000 1.083 209 L CA 0.952 55.728 54.840 -0.108 0.000 0.752 209 L CB -0.279 41.742 42.059 -0.064 0.000 0.899 209 L HN -0.054 nan 8.230 nan 0.000 0.433 210 E N 0.765 120.941 120.200 -0.040 0.000 2.150 210 E HA -0.233 4.106 4.350 -0.018 0.000 0.193 210 E C 2.053 178.637 176.600 -0.027 0.000 0.985 210 E CA 1.202 57.598 56.400 -0.007 0.000 0.814 210 E CB -0.028 29.659 29.700 -0.020 0.000 0.752 210 E HN 0.247 nan 8.360 nan 0.000 0.466 211 K N -0.196 120.176 120.400 -0.047 0.000 2.148 211 K HA -0.059 4.250 4.320 -0.018 0.000 0.204 211 K C 1.895 178.465 176.600 -0.049 0.000 1.050 211 K CA 1.234 57.498 56.287 -0.040 0.000 0.942 211 K CB -0.081 32.395 32.500 -0.040 0.000 0.724 211 K HN 0.192 nan 8.250 nan 0.000 0.446 212 I N 0.430 120.945 120.570 -0.091 0.000 2.480 212 I HA -0.187 3.972 4.170 -0.018 0.000 0.251 212 I C 1.863 177.818 176.117 -0.270 0.000 1.124 212 I CA 0.687 61.910 61.300 -0.128 0.000 1.444 212 I CB 0.057 37.964 38.000 -0.155 0.000 1.098 212 I HN 0.125 nan 8.210 nan 0.000 0.428 213 L N 0.020 121.051 121.223 -0.319 0.000 2.221 213 L HA 0.199 4.528 4.340 -0.018 0.000 0.202 213 L C 1.683 178.476 176.870 -0.129 0.000 1.074 213 L CA 0.147 54.704 54.840 -0.472 0.000 0.795 213 L CB -0.790 40.986 42.059 -0.471 0.000 0.960 213 L HN 0.183 nan 8.230 nan 0.000 0.458 214 G N 0.000 108.828 108.800 0.047 0.000 5.446 214 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 214 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 214 G CA 0.000 45.173 45.100 0.121 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925