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 1yc6_1_V DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.575 177.584 -0.015 0.000 1.274 36 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 36 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 37 A N -1.395 121.415 122.820 -0.017 0.000 3.686 37 A HA 0.061 4.381 4.320 -0.001 0.000 0.220 37 A C 2.344 179.916 177.584 -0.019 0.000 1.167 37 A CA 1.774 53.801 52.037 -0.017 0.000 1.575 37 A CB -2.205 16.787 19.000 -0.014 0.000 0.948 37 A HN 2.280 nan 8.150 nan 0.000 0.820 38 G N -1.271 107.516 108.800 -0.022 0.000 2.464 38 G HA2 0.241 4.201 3.960 -0.001 0.000 0.217 38 G HA3 0.241 4.201 3.960 -0.001 0.000 0.217 38 G C 0.830 175.713 174.900 -0.028 0.000 1.138 38 G CA 2.262 47.347 45.100 -0.025 0.000 0.793 38 G HN 1.489 nan 8.290 nan 0.000 0.539 39 Q N -3.951 115.832 119.800 -0.029 0.000 1.457 39 Q HA 0.345 4.685 4.340 -0.001 0.000 0.148 39 Q C 1.286 177.269 176.000 -0.029 0.000 0.425 39 Q CA 0.794 56.579 55.803 -0.031 0.000 0.757 39 Q CB -0.265 28.450 28.738 -0.039 0.000 0.753 39 Q HN 1.003 nan 8.270 nan 0.000 0.143 40 G N 0.202 108.982 108.800 -0.033 0.000 2.232 40 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 40 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 40 G C -0.306 174.576 174.900 -0.031 0.000 0.996 40 G CA 0.202 45.283 45.100 -0.030 0.000 0.626 40 G HN 0.332 nan 8.290 nan 0.000 0.509 41 K N 0.393 120.773 120.400 -0.032 0.000 2.371 41 K HA 0.778 5.098 4.320 -0.001 0.000 0.251 41 K C 0.182 176.759 176.600 -0.038 0.000 0.934 41 K CA -0.185 56.084 56.287 -0.031 0.000 0.798 41 K CB 2.367 34.852 32.500 -0.025 0.000 1.204 41 K HN 0.500 nan 8.250 nan 0.000 0.427 42 A N 1.666 124.463 122.820 -0.038 0.000 2.257 42 A HA 0.458 4.778 4.320 -0.001 0.000 0.289 42 A C -0.412 177.151 177.584 -0.036 0.000 1.095 42 A CA -0.559 51.451 52.037 -0.046 0.000 0.836 42 A CB 0.249 19.221 19.000 -0.046 0.000 1.111 42 A HN 0.749 nan 8.150 nan 0.000 0.497 43 I N 0.151 120.698 120.570 -0.038 0.000 2.452 43 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 43 I C 0.245 176.349 176.117 -0.022 0.000 1.079 43 I CA 0.045 61.326 61.300 -0.031 0.000 1.387 43 I CB 0.177 38.157 38.000 -0.033 0.000 1.404 43 I HN 0.575 nan 8.210 nan 0.000 0.522 44 K N 6.401 126.790 120.400 -0.019 0.000 2.118 44 K HA 0.731 5.051 4.320 -0.001 0.000 0.267 44 K C -0.164 176.428 176.600 -0.013 0.000 0.991 44 K CA -0.613 55.668 56.287 -0.011 0.000 0.916 44 K CB 1.134 33.630 32.500 -0.006 0.000 1.041 44 K HN 0.866 nan 8.250 nan 0.000 0.455 45 A N 3.901 126.719 122.820 -0.003 0.000 2.448 45 A HA 0.223 4.543 4.320 -0.001 0.000 0.239 45 A C 0.474 178.053 177.584 -0.008 0.000 1.080 45 A CA -0.415 51.618 52.037 -0.006 0.000 0.779 45 A CB -0.215 18.802 19.000 0.029 0.000 1.026 45 A HN 0.813 nan 8.150 nan 0.000 0.499 46 I N -1.188 119.351 120.570 -0.052 0.000 2.886 46 I HA 0.596 4.765 4.170 -0.001 0.000 0.299 46 I C 0.691 176.864 176.117 0.094 0.000 1.044 46 I CA -0.726 60.550 61.300 -0.041 0.000 1.310 46 I CB 0.900 38.792 38.000 -0.179 0.000 1.441 46 I HN 0.692 nan 8.210 nan 0.000 0.578 47 A N 3.164 126.046 122.820 0.104 0.000 2.566 47 A HA 0.396 4.716 4.320 -0.001 0.000 0.245 47 A C 1.298 179.029 177.584 0.246 0.000 1.056 47 A CA 0.627 52.749 52.037 0.141 0.000 0.757 47 A CB -1.031 18.026 19.000 0.095 0.000 0.979 47 A HN 1.744 nan 8.150 nan 0.000 0.508 48 G N 1.078 109.983 108.800 0.175 0.000 2.217 48 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 48 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 48 G C 0.015 174.928 174.900 0.023 0.000 0.990 48 G CA 0.580 45.736 45.100 0.093 0.000 0.627 48 G HN 0.822 nan 8.290 nan 0.000 0.522 49 Y N 1.245 121.554 120.300 0.015 0.000 2.534 49 Y HA 0.725 5.274 4.550 -0.000 0.000 0.329 49 Y C 0.812 176.689 175.900 -0.038 0.000 1.154 49 Y CA -0.471 57.626 58.100 -0.005 0.000 1.192 49 Y CB 2.061 40.516 38.460 -0.008 0.000 1.275 49 Y HN 0.557 nan 8.280 nan 0.000 0.491 50 S N 0.142 115.866 115.700 0.039 0.000 2.685 50 S HA 0.794 5.263 4.470 -0.001 0.000 0.282 50 S C -1.410 173.085 174.600 -0.175 0.000 1.159 50 S CA -0.909 57.268 58.200 -0.040 0.000 0.833 50 S CB 1.508 64.698 63.200 -0.017 0.000 1.151 50 S HN 0.468 nan 8.310 nan 0.000 0.485 51 I N 1.737 122.255 120.570 -0.086 0.000 2.418 51 I HA 0.391 4.561 4.170 -0.001 0.000 0.287 51 I C -0.499 175.640 176.117 0.036 0.000 1.008 51 I CA -0.473 60.793 61.300 -0.058 0.000 1.104 51 I CB 2.090 40.096 38.000 0.011 0.000 1.264 51 I HN 0.570 nan 8.210 nan 0.000 0.438 52 S N 6.303 122.074 115.700 0.119 0.000 2.480 52 S HA 0.497 4.967 4.470 -0.001 0.000 0.286 52 S C -0.472 174.325 174.600 0.327 0.000 1.180 52 S CA -0.807 57.588 58.200 0.325 0.000 1.075 52 S CB 1.000 64.549 63.200 0.582 0.000 0.996 52 S HN 0.437 nan 8.310 nan 0.000 0.487 53 K N 2.124 122.716 120.400 0.320 0.000 2.316 53 K HA 0.684 5.004 4.320 -0.001 0.000 0.251 53 K C -1.101 175.733 176.600 0.389 0.000 0.934 53 K CA -0.822 55.598 56.287 0.222 0.000 0.802 53 K CB 1.997 34.602 32.500 0.176 0.000 1.171 53 K HN 0.754 nan 8.250 nan 0.000 0.426 54 W N 0.866 122.211 121.300 0.075 0.000 3.005 54 W HA 0.382 5.042 4.660 -0.000 0.000 0.343 54 W C -1.387 175.115 176.519 -0.028 0.000 1.243 54 W CA -0.789 56.576 57.345 0.033 0.000 1.186 54 W CB 0.559 30.029 29.460 0.017 0.000 1.453 54 W HN 0.648 nan 8.180 nan 0.000 0.575 55 E N 1.550 121.862 120.200 0.187 0.000 2.404 55 E HA 0.891 5.241 4.350 -0.001 0.000 0.264 55 E C -1.342 175.264 176.600 0.011 0.000 0.946 55 E CA -1.599 54.740 56.400 -0.103 0.000 0.806 55 E CB 2.239 31.746 29.700 -0.322 0.000 1.334 55 E HN 0.983 nan 8.360 nan 0.000 0.429 56 A N 0.650 123.392 122.820 -0.129 0.000 2.491 56 A HA 0.464 4.783 4.320 -0.001 0.000 0.293 56 A C -1.000 176.513 177.584 -0.118 0.000 1.047 56 A CA -0.660 51.339 52.037 -0.064 0.000 0.735 56 A CB 1.975 20.962 19.000 -0.021 0.000 1.281 56 A HN 0.377 nan 8.150 nan 0.000 0.398 57 S N 0.975 116.626 115.700 -0.081 0.000 2.562 57 S HA 0.595 5.064 4.470 -0.001 0.000 0.275 57 S C 0.917 175.483 174.600 -0.057 0.000 1.281 57 S CA 0.306 58.460 58.200 -0.077 0.000 1.045 57 S CB 0.459 63.627 63.200 -0.054 0.000 0.962 57 S HN 1.730 nan 8.310 nan 0.000 0.503 58 S N 3.500 119.169 115.700 -0.052 0.000 2.624 58 S HA 0.386 4.856 4.470 -0.001 0.000 0.263 58 S C -0.680 173.905 174.600 -0.026 0.000 1.287 58 S CA -0.604 57.575 58.200 -0.035 0.000 0.990 58 S CB 0.432 63.617 63.200 -0.026 0.000 0.950 58 S HN 0.702 nan 8.310 nan 0.000 0.561 59 D N 0.524 120.912 120.400 -0.020 0.000 2.269 59 D HA 0.544 5.184 4.640 -0.001 0.000 0.244 59 D C 0.234 176.526 176.300 -0.013 0.000 0.992 59 D CA -0.298 53.693 54.000 -0.016 0.000 0.894 59 D CB 1.731 42.522 40.800 -0.014 0.000 1.248 59 D HN 0.876 nan 8.370 nan 0.000 0.468 60 A N 1.345 124.158 122.820 -0.013 0.000 2.615 60 A HA 0.190 4.510 4.320 -0.001 0.000 0.230 60 A C 0.147 177.722 177.584 -0.016 0.000 1.062 60 A CA 0.449 52.477 52.037 -0.015 0.000 0.758 60 A CB 0.057 19.050 19.000 -0.013 0.000 0.995 60 A HN 0.629 nan 8.150 nan 0.000 0.511 61 I N 1.292 121.847 120.570 -0.025 0.000 2.610 61 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 61 I C 0.225 176.310 176.117 -0.053 0.000 1.163 61 I CA -0.314 60.966 61.300 -0.034 0.000 1.044 61 I CB 2.034 40.011 38.000 -0.038 0.000 1.251 61 I HN 0.889 nan 8.210 nan 0.000 0.424 62 T N 4.154 118.679 114.554 -0.048 0.000 2.904 62 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 62 T C 0.631 175.276 174.700 -0.091 0.000 1.018 62 T CA -0.284 61.783 62.100 -0.054 0.000 1.075 62 T CB 1.389 70.239 68.868 -0.030 0.000 0.986 62 T HN 0.880 nan 8.240 nan 0.000 0.523 63 A N 2.889 125.656 122.820 -0.088 0.000 2.603 63 A HA 0.239 4.559 4.320 -0.001 0.000 0.235 63 A C 1.351 178.859 177.584 -0.127 0.000 1.035 63 A CA 0.039 52.005 52.037 -0.118 0.000 0.755 63 A CB -0.475 18.485 19.000 -0.068 0.000 0.954 63 A HN 1.005 nan 8.150 nan 0.000 0.511 64 K N -1.505 118.761 120.400 -0.225 0.000 3.495 64 K HA -0.265 4.055 4.320 -0.001 0.000 0.315 64 K C 0.606 177.177 176.600 -0.048 0.000 1.301 64 K CA 1.559 57.775 56.287 -0.118 0.000 0.985 64 K CB -2.815 29.715 32.500 0.050 0.000 1.244 64 K HN 1.606 nan 8.250 nan 0.000 0.433 65 A N 0.874 123.622 122.820 -0.119 0.000 2.327 65 A HA 0.517 4.837 4.320 -0.001 0.000 0.255 65 A C 0.279 177.900 177.584 0.062 0.000 1.099 65 A CA 0.531 52.565 52.037 -0.004 0.000 0.801 65 A CB 0.472 19.462 19.000 -0.017 0.000 1.062 65 A HN 0.177 nan 8.150 nan 0.000 0.496 66 T N 2.182 116.829 114.554 0.155 0.000 3.103 66 T HA 0.264 4.614 4.350 -0.001 0.000 0.352 66 T C -0.663 174.172 174.700 0.225 0.000 1.048 66 T CA -0.610 61.650 62.100 0.267 0.000 1.175 66 T CB 0.070 69.170 68.868 0.387 0.000 1.029 66 T HN 0.645 nan 8.240 nan 0.000 0.498 67 N N 1.849 120.644 118.700 0.158 0.000 2.354 67 N HA 0.585 5.324 4.740 -0.001 0.000 0.246 67 N C -0.030 175.535 175.510 0.091 0.000 1.285 67 N CA -0.516 52.593 53.050 0.098 0.000 0.925 67 N CB 0.475 38.989 38.487 0.046 0.000 1.174 67 N HN 0.737 nan 8.380 nan 0.000 0.478 68 A N 1.074 123.887 122.820 -0.013 0.000 3.127 68 A HA 0.292 4.611 4.320 -0.001 0.000 0.319 68 A C 0.114 177.568 177.584 -0.216 0.000 1.104 68 A CA -0.729 51.180 52.037 -0.214 0.000 0.802 68 A CB -0.277 18.598 19.000 -0.207 0.000 1.193 68 A HN 0.616 nan 8.150 nan 0.000 0.479 69 M N 0.574 120.067 119.600 -0.179 0.000 2.202 69 M HA 0.616 5.096 4.480 -0.001 0.000 0.316 69 M C 0.140 176.338 176.300 -0.170 0.000 1.138 69 M CA 0.005 55.225 55.300 -0.133 0.000 1.151 69 M CB 0.519 33.066 32.600 -0.088 0.000 1.422 69 M HN 0.530 nan 8.290 nan 0.000 0.471 70 S N 0.632 116.264 115.700 -0.113 0.000 2.607 70 S HA 0.725 5.194 4.470 -0.001 0.000 0.303 70 S C -0.436 174.133 174.600 -0.052 0.000 1.086 70 S CA -0.983 57.154 58.200 -0.105 0.000 0.995 70 S CB 1.362 64.510 63.200 -0.088 0.000 1.084 70 S HN 0.550 nan 8.310 nan 0.000 0.507 71 I N 2.077 122.623 120.570 -0.039 0.000 2.556 71 I HA 0.255 4.425 4.170 -0.001 0.000 0.284 71 I C 0.361 176.493 176.117 0.025 0.000 1.114 71 I CA 0.712 62.039 61.300 0.046 0.000 1.418 71 I CB 0.609 38.636 38.000 0.044 0.000 1.394 71 I HN 0.702 nan 8.210 nan 0.000 0.552 72 T N 7.174 121.756 114.554 0.047 0.000 2.864 72 T HA 0.480 4.829 4.350 -0.001 0.000 0.299 72 T C -0.172 174.324 174.700 -0.340 0.000 1.011 72 T CA -0.636 61.399 62.100 -0.108 0.000 0.975 72 T CB 0.584 69.390 68.868 -0.103 0.000 0.962 72 T HN 0.081 nan 8.240 nan 0.000 0.448 73 L N 4.646 125.643 121.223 -0.378 0.000 2.483 73 L HA 0.307 4.647 4.340 -0.001 0.000 0.275 73 L C -1.929 174.542 176.870 -0.665 0.000 1.220 73 L CA -1.309 53.140 54.840 -0.651 0.000 0.833 73 L CB -0.476 41.349 42.059 -0.391 0.000 1.102 73 L HN 0.378 nan 8.230 nan 0.000 0.490 74 P HA 0.057 nan 4.420 nan 0.000 0.275 74 P C 0.619 177.778 177.300 -0.234 0.000 1.228 74 P CA -0.256 62.572 63.100 -0.453 0.000 0.786 74 P CB 0.440 31.916 31.700 -0.374 0.000 0.927 75 H N 2.725 121.677 119.070 -0.196 0.000 2.292 75 H HA -0.232 4.324 4.556 -0.001 0.000 0.292 75 H C 0.971 176.229 175.328 -0.117 0.000 1.100 75 H CA 2.418 58.384 56.048 -0.136 0.000 1.238 75 H CB -0.079 29.627 29.762 -0.094 0.000 1.355 75 H HN 0.449 nan 8.280 nan 0.000 0.484 76 E N 0.364 120.624 120.200 0.100 0.000 2.273 76 E HA -0.118 4.232 4.350 -0.001 0.000 0.198 76 E C 2.208 178.782 176.600 -0.044 0.000 1.002 76 E CA 0.835 57.270 56.400 0.058 0.000 0.828 76 E CB -0.217 29.510 29.700 0.045 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.193 120.957 121.223 -0.122 0.000 2.640 77 L HA 0.164 4.504 4.340 -0.001 0.000 0.230 77 L C 1.327 178.079 176.870 -0.197 0.000 1.123 77 L CA 0.020 54.757 54.840 -0.172 0.000 0.900 77 L CB 0.305 42.234 42.059 -0.217 0.000 1.146 77 L HN -0.013 nan 8.230 nan 0.000 0.484 78 S N -0.370 115.193 115.700 -0.228 0.000 2.522 78 S HA -0.034 4.436 4.470 -0.001 0.000 0.227 78 S C 1.193 175.676 174.600 -0.194 0.000 0.986 78 S CA 0.303 58.356 58.200 -0.246 0.000 0.929 78 S CB -0.156 62.829 63.200 -0.358 0.000 0.769 78 S HN 0.578 nan 8.310 nan 0.000 0.529 79 S N 1.407 117.013 115.700 -0.158 0.000 2.580 79 S HA 0.155 4.625 4.470 -0.001 0.000 0.266 79 S C 0.885 175.425 174.600 -0.100 0.000 1.354 79 S CA -0.382 57.751 58.200 -0.112 0.000 1.008 79 S CB 0.630 63.783 63.200 -0.079 0.000 0.898 79 S HN 0.093 nan 8.310 nan 0.000 0.555 80 E N 0.886 121.039 120.200 -0.079 0.000 2.106 80 E HA -0.037 4.313 4.350 -0.001 0.000 0.192 80 E C 1.864 178.423 176.600 -0.068 0.000 0.984 80 E CA 1.172 57.531 56.400 -0.069 0.000 0.806 80 E CB -0.266 29.402 29.700 -0.054 0.000 0.750 80 E HN 0.748 nan 8.360 nan 0.000 0.458 81 K N 0.615 120.976 120.400 -0.066 0.000 2.103 81 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 81 K C 1.461 178.009 176.600 -0.086 0.000 1.048 81 K CA 1.538 57.784 56.287 -0.067 0.000 0.930 81 K CB -0.117 32.346 32.500 -0.062 0.000 0.716 81 K HN 0.062 nan 8.250 nan 0.000 0.444 82 N N 0.395 119.034 118.700 -0.101 0.000 2.251 82 N HA -0.046 4.694 4.740 -0.001 0.000 0.181 82 N C 1.024 176.453 175.510 -0.135 0.000 1.019 82 N CA 0.831 53.802 53.050 -0.132 0.000 0.862 82 N CB -0.079 38.320 38.487 -0.148 0.000 0.992 82 N HN 0.192 nan 8.380 nan 0.000 0.429 83 K N 1.022 121.351 120.400 -0.119 0.000 2.589 83 K HA -0.094 4.226 4.320 -0.001 0.000 0.195 83 K C 0.376 176.929 176.600 -0.079 0.000 1.042 83 K CA 0.779 57.003 56.287 -0.105 0.000 0.940 83 K CB -0.009 32.434 32.500 -0.094 0.000 0.776 83 K HN 0.381 nan 8.250 nan 0.000 0.487 84 E N 0.115 120.268 120.200 -0.078 0.000 2.603 84 E HA 0.125 4.475 4.350 -0.001 0.000 0.211 84 E C -0.537 176.031 176.600 -0.053 0.000 0.995 84 E CA -0.218 56.149 56.400 -0.054 0.000 0.990 84 E CB 0.524 30.195 29.700 -0.048 0.000 1.036 84 E HN 0.141 nan 8.360 nan 0.000 0.475 85 L N 2.172 123.348 121.223 -0.079 0.000 2.367 85 L HA 0.160 4.500 4.340 -0.001 0.000 0.275 85 L C 0.512 177.377 176.870 -0.009 0.000 1.129 85 L CA -0.024 54.770 54.840 -0.076 0.000 0.839 85 L CB 0.495 42.466 42.059 -0.146 0.000 1.133 85 L HN -0.140 nan 8.230 nan 0.000 0.453 86 K N 2.383 122.797 120.400 0.024 0.000 2.350 86 K HA 0.277 4.596 4.320 -0.001 0.000 0.279 86 K C -0.512 176.237 176.600 0.248 0.000 1.027 86 K CA -0.465 55.890 56.287 0.114 0.000 0.969 86 K CB 1.415 33.989 32.500 0.122 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.128 122.190 119.914 0.248 0.000 2.785 87 V HA 0.216 4.335 4.120 -0.001 0.000 0.300 87 V C 1.053 177.320 176.094 0.287 0.000 1.062 87 V CA 0.113 62.592 62.300 0.299 0.000 1.029 87 V CB 1.532 33.495 31.823 0.233 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.477 88 G N 3.377 112.313 108.800 0.226 0.000 2.694 88 G HA2 0.299 4.259 3.960 -0.001 0.000 0.212 88 G HA3 0.299 4.259 3.960 -0.001 0.000 0.212 88 G C 0.126 175.068 174.900 0.070 0.000 2.030 88 G CA -0.494 44.626 45.100 0.034 0.000 0.731 88 G HN 0.529 nan 8.290 nan 0.000 0.795 89 R N -0.946 119.582 120.500 0.046 0.000 2.573 89 R HA 0.667 5.007 4.340 -0.001 0.000 0.272 89 R C -1.333 175.065 176.300 0.163 0.000 1.009 89 R CA -0.438 55.717 56.100 0.093 0.000 1.059 89 R CB 2.232 32.554 30.300 0.037 0.000 1.112 89 R HN 0.168 nan 8.270 nan 0.000 0.517 90 V N 2.818 122.878 119.914 0.243 0.000 2.638 90 V HA 0.359 4.478 4.120 -0.001 0.000 0.306 90 V C -1.219 175.060 176.094 0.309 0.000 1.052 90 V CA -0.836 61.627 62.300 0.271 0.000 0.885 90 V CB 1.882 33.925 31.823 0.367 0.000 0.999 90 V HN 0.458 nan 8.190 nan 0.000 0.424 91 L N 5.545 126.892 121.223 0.207 0.000 2.346 91 L HA 0.790 5.129 4.340 -0.001 0.000 0.276 91 L C -1.107 175.901 176.870 0.230 0.000 1.006 91 L CA -0.284 54.687 54.840 0.218 0.000 0.817 91 L CB 1.663 43.824 42.059 0.169 0.000 1.272 91 L HN 0.688 nan 8.230 nan 0.000 0.421 92 L N 5.761 127.152 121.223 0.279 0.000 2.409 92 L HA 0.680 5.020 4.340 -0.001 0.000 0.272 92 L C -1.677 175.383 176.870 0.318 0.000 0.980 92 L CA -0.307 54.667 54.840 0.224 0.000 0.826 92 L CB 1.226 43.427 42.059 0.237 0.000 1.268 92 L HN 0.851 nan 8.230 nan 0.000 0.407 93 W N 4.455 125.807 121.300 0.087 0.000 3.029 93 W HA 0.643 5.303 4.660 -0.001 0.000 0.339 93 W C -2.398 174.210 176.519 0.148 0.000 1.198 93 W CA -1.183 56.217 57.345 0.090 0.000 1.148 93 W CB 1.081 30.566 29.460 0.042 0.000 1.451 93 W HN 0.303 nan 8.180 nan 0.000 0.564 94 L N 1.823 123.268 121.223 0.370 0.000 2.334 94 L HA 0.809 5.149 4.340 -0.001 0.000 0.273 94 L C 0.458 177.520 176.870 0.319 0.000 1.013 94 L CA -0.894 54.071 54.840 0.207 0.000 0.816 94 L CB 1.958 44.115 42.059 0.163 0.000 1.278 94 L HN 0.687 nan 8.230 nan 0.000 0.431 95 G N 3.353 112.267 108.800 0.189 0.000 2.660 95 G HA2 0.657 4.617 3.960 -0.001 0.000 0.305 95 G HA3 0.657 4.617 3.960 -0.001 0.000 0.305 95 G C -0.797 174.179 174.900 0.126 0.000 1.329 95 G CA -0.349 44.894 45.100 0.238 0.000 1.000 95 G HN 0.337 nan 8.290 nan 0.000 0.514 96 L N 2.024 123.320 121.223 0.122 0.000 2.322 96 L HA 0.543 4.883 4.340 -0.001 0.000 0.269 96 L C -0.144 176.766 176.870 0.067 0.000 1.012 96 L CA -1.364 53.522 54.840 0.077 0.000 0.815 96 L CB 1.615 43.717 42.059 0.071 0.000 1.295 96 L HN 0.094 nan 8.230 nan 0.000 0.438 97 L N 1.914 123.164 121.223 0.046 0.000 2.426 97 L HA 0.170 4.510 4.340 -0.001 0.000 0.271 97 L C -1.270 175.623 176.870 0.039 0.000 1.169 97 L CA -1.258 53.605 54.840 0.040 0.000 0.836 97 L CB 0.458 42.533 42.059 0.027 0.000 1.112 97 L HN 0.351 nan 8.230 nan 0.000 0.465 98 P HA -0.169 nan 4.420 nan 0.000 0.216 98 P C 1.633 178.949 177.300 0.026 0.000 1.150 98 P CA 1.524 64.643 63.100 0.033 0.000 0.843 98 P CB 0.291 32.008 31.700 0.029 0.000 0.787 99 S N -1.251 114.462 115.700 0.022 0.000 2.383 99 S HA -0.070 4.400 4.470 -0.001 0.000 0.227 99 S C 1.040 175.649 174.600 0.015 0.000 1.026 99 S CA 0.354 58.563 58.200 0.016 0.000 0.981 99 S CB -1.666 61.542 63.200 0.013 0.000 0.818 99 S HN -0.083 nan 8.310 nan 0.000 0.472 100 V N 3.249 123.173 119.914 0.017 0.000 2.613 100 V HA 0.240 4.360 4.120 -0.001 0.000 0.289 100 V C 0.878 176.981 176.094 0.014 0.000 0.985 100 V CA 0.321 62.629 62.300 0.014 0.000 1.181 100 V CB -1.726 30.109 31.823 0.020 0.000 0.883 100 V HN 0.674 nan 8.190 nan 0.000 0.465 101 A N 4.782 127.606 122.820 0.007 0.000 2.256 101 A HA 0.969 5.289 4.320 -0.001 0.000 0.318 101 A C 0.769 178.354 177.584 0.003 0.000 1.103 101 A CA 0.258 52.299 52.037 0.007 0.000 0.860 101 A CB 1.033 20.035 19.000 0.004 0.000 1.182 101 A HN 2.098 nan 8.150 nan 0.000 0.501 102 G N -0.427 108.378 108.800 0.007 0.000 2.548 102 G HA2 0.055 4.015 3.960 -0.001 0.000 0.208 102 G HA3 0.055 4.015 3.960 -0.001 0.000 0.208 102 G C -0.294 174.620 174.900 0.023 0.000 1.308 102 G CA 0.019 45.122 45.100 0.005 0.000 0.924 102 G HN 1.075 nan 8.290 nan 0.000 0.540 103 R N -0.413 120.108 120.500 0.035 0.000 2.534 103 R HA 0.652 4.991 4.340 -0.001 0.000 0.301 103 R C -0.546 175.812 176.300 0.097 0.000 0.961 103 R CA -0.952 55.192 56.100 0.074 0.000 0.871 103 R CB 0.787 31.148 30.300 0.101 0.000 1.170 103 R HN 0.497 nan 8.270 nan 0.000 0.446 104 I N 3.580 124.214 120.570 0.107 0.000 2.441 104 I HA 0.445 4.615 4.170 -0.001 0.000 0.295 104 I C -0.329 175.899 176.117 0.184 0.000 0.994 104 I CA -0.757 60.623 61.300 0.135 0.000 1.144 104 I CB 1.660 39.719 38.000 0.099 0.000 1.314 104 I HN 0.588 nan 8.210 nan 0.000 0.445 105 K N 3.762 124.315 120.400 0.255 0.000 2.426 105 K HA 0.925 5.244 4.320 -0.001 0.000 0.251 105 K C -1.118 175.754 176.600 0.452 0.000 0.941 105 K CA -0.733 55.715 56.287 0.269 0.000 0.808 105 K CB 3.257 35.788 32.500 0.052 0.000 1.265 105 K HN 0.777 nan 8.250 nan 0.000 0.432 106 A N 0.734 123.848 122.820 0.490 0.000 2.609 106 A HA 0.871 5.191 4.320 -0.001 0.000 0.291 106 A C -1.297 176.462 177.584 0.292 0.000 1.096 106 A CA -0.694 51.591 52.037 0.413 0.000 0.684 106 A CB 1.007 20.152 19.000 0.242 0.000 1.282 106 A HN 1.058 nan 8.150 nan 0.000 0.412 107 C N -1.448 117.931 119.300 0.132 0.000 3.231 107 C HA 0.765 5.224 4.460 -0.001 0.000 0.343 107 C C -1.501 173.546 174.990 0.095 0.000 1.349 107 C CA -0.658 58.438 59.018 0.131 0.000 1.209 107 C CB 0.565 28.279 27.740 -0.044 0.000 1.475 107 C HN 1.126 nan 8.230 nan 0.000 0.460 108 V N 1.663 121.636 119.914 0.099 0.000 2.487 108 V HA 0.923 5.043 4.120 -0.001 0.000 0.298 108 V C 0.495 176.616 176.094 0.045 0.000 1.028 108 V CA 0.791 63.061 62.300 -0.050 0.000 0.860 108 V CB 1.010 32.648 31.823 -0.308 0.000 0.991 108 V HN 1.752 nan 8.190 nan 0.000 0.427 109 A N 3.839 126.734 122.820 0.125 0.000 2.581 109 A HA 0.754 5.074 4.320 -0.001 0.000 0.290 109 A C -0.776 176.915 177.584 0.178 0.000 1.119 109 A CA -0.821 51.312 52.037 0.160 0.000 0.670 109 A CB 1.142 20.186 19.000 0.074 0.000 1.280 109 A HN 0.692 nan 8.150 nan 0.000 0.425 110 E N 0.858 121.140 120.200 0.137 0.000 2.392 110 E HA 0.218 4.568 4.350 -0.001 0.000 0.259 110 E C -0.689 176.006 176.600 0.158 0.000 1.108 110 E CA -0.423 56.043 56.400 0.110 0.000 0.916 110 E CB 0.444 30.191 29.700 0.078 0.000 0.989 110 E HN 0.432 nan 8.360 nan 0.000 0.432 111 K N 1.894 122.374 120.400 0.132 0.000 2.504 111 K HA -0.131 4.189 4.320 -0.001 0.000 0.278 111 K C -0.139 176.545 176.600 0.139 0.000 1.025 111 K CA 0.704 57.093 56.287 0.171 0.000 1.093 111 K CB 0.189 32.742 32.500 0.088 0.000 0.873 111 K HN 0.262 nan 8.250 nan 0.000 0.483 112 Q N 1.535 121.444 119.800 0.180 0.000 2.266 112 Q HA 0.393 4.733 4.340 -0.001 0.000 0.261 112 Q C 0.370 176.398 176.000 0.048 0.000 0.985 112 Q CA -0.045 55.774 55.803 0.026 0.000 0.873 112 Q CB 1.837 30.459 28.738 -0.195 0.000 1.306 112 Q HN 0.651 nan 8.270 nan 0.000 0.447 113 A N 2.677 125.508 122.820 0.017 0.000 1.902 113 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 113 A C 0.427 178.029 177.584 0.029 0.000 1.181 113 A CA 1.289 53.341 52.037 0.025 0.000 0.623 113 A CB 0.012 19.019 19.000 0.013 0.000 0.818 113 A HN 0.575 nan 8.150 nan 0.000 0.443 114 Q N -1.851 117.952 119.800 0.006 0.000 2.357 114 Q HA 0.688 5.027 4.340 -0.001 0.000 0.266 114 Q C 0.572 176.562 176.000 -0.017 0.000 1.021 114 Q CA 0.302 56.113 55.803 0.014 0.000 0.784 114 Q CB 1.486 30.228 28.738 0.007 0.000 1.243 114 Q HN 0.306 nan 8.270 nan 0.000 0.465 115 A N 3.850 126.702 122.820 0.054 0.000 1.869 115 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 115 A C 1.557 179.150 177.584 0.015 0.000 1.203 115 A CA 1.909 53.986 52.037 0.066 0.000 0.638 115 A CB -0.502 18.668 19.000 0.283 0.000 0.831 115 A HN 0.869 nan 8.150 nan 0.000 0.450 116 E N -0.543 119.727 120.200 0.116 0.000 2.136 116 E HA -0.321 4.029 4.350 -0.001 0.000 0.208 116 E C 2.256 178.930 176.600 0.123 0.000 1.035 116 E CA 1.641 58.126 56.400 0.142 0.000 0.838 116 E CB -0.628 29.118 29.700 0.077 0.000 0.748 116 E HN 0.642 nan 8.360 nan 0.000 0.459 117 A N 1.083 123.908 122.820 0.008 0.000 2.131 117 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 117 A C 2.384 179.908 177.584 -0.100 0.000 1.158 117 A CA 1.734 53.753 52.037 -0.030 0.000 0.665 117 A CB -0.451 18.519 19.000 -0.049 0.000 0.795 117 A HN 0.302 nan 8.150 nan 0.000 0.460 118 A N -0.521 122.129 122.820 -0.284 0.000 1.917 118 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 118 A C 1.801 179.200 177.584 -0.308 0.000 1.182 118 A CA 1.624 53.370 52.037 -0.485 0.000 0.633 118 A CB -0.858 17.482 19.000 -1.101 0.000 0.819 118 A HN 0.529 nan 8.150 nan 0.000 0.448 119 F N 0.056 119.941 119.950 -0.108 0.000 2.494 119 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 119 F C 2.530 178.303 175.800 -0.045 0.000 1.106 119 F CA 1.415 59.385 58.000 -0.049 0.000 1.452 119 F CB -0.210 38.748 39.000 -0.070 0.000 1.085 119 F HN 0.335 nan 8.300 nan 0.000 0.569 120 Q N -0.443 119.406 119.800 0.083 0.000 2.398 120 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 120 Q C 1.883 177.891 176.000 0.013 0.000 0.932 120 Q CA 1.168 56.995 55.803 0.040 0.000 0.916 120 Q CB 0.354 29.103 28.738 0.019 0.000 1.024 120 Q HN 0.501 nan 8.270 nan 0.000 0.504 121 V N -4.591 115.318 119.914 -0.008 0.000 3.548 121 V HA 0.440 4.560 4.120 -0.001 0.000 0.279 121 V C 0.750 176.846 176.094 0.004 0.000 1.446 121 V CA -0.131 62.164 62.300 -0.009 0.000 1.023 121 V CB 0.041 31.851 31.823 -0.022 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.438 122 A N 1.143 123.964 122.820 0.003 0.000 2.511 122 A HA 0.474 4.793 4.320 -0.001 0.000 0.242 122 A C 0.872 178.509 177.584 0.088 0.000 1.069 122 A CA 0.018 52.095 52.037 0.067 0.000 0.763 122 A CB -0.023 19.005 19.000 0.047 0.000 1.001 122 A HN 0.544 nan 8.150 nan 0.000 0.498 123 L N 1.010 122.312 121.223 0.133 0.000 2.650 123 L HA 0.266 4.606 4.340 -0.001 0.000 0.235 123 L C 0.915 177.748 176.870 -0.060 0.000 1.149 123 L CA 0.831 55.695 54.840 0.039 0.000 0.887 123 L CB -0.931 41.141 42.059 0.022 0.000 1.021 123 L HN 0.853 nan 8.230 nan 0.000 0.441 124 A N -0.634 122.153 122.820 -0.055 0.000 2.583 124 A HA 0.628 4.948 4.320 -0.001 0.000 0.298 124 A C -1.333 176.217 177.584 -0.056 0.000 1.055 124 A CA -0.451 51.452 52.037 -0.225 0.000 0.714 124 A CB 1.302 19.877 19.000 -0.709 0.000 1.277 124 A HN -0.201 nan 8.150 nan 0.000 0.406 125 V N 0.842 120.756 119.914 0.001 0.000 2.686 125 V HA 0.742 4.861 4.120 -0.001 0.000 0.306 125 V C 0.450 176.614 176.094 0.117 0.000 1.065 125 V CA -0.211 62.166 62.300 0.128 0.000 0.894 125 V CB 1.787 33.736 31.823 0.211 0.000 1.004 125 V HN 1.811 nan 8.190 nan 0.000 0.424 126 A N 2.776 125.698 122.820 0.170 0.000 2.309 126 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 126 A C -0.403 177.281 177.584 0.167 0.000 1.206 126 A CA -0.034 52.097 52.037 0.156 0.000 0.850 126 A CB 0.229 19.341 19.000 0.187 0.000 1.118 126 A HN 0.796 nan 8.150 nan 0.000 0.523 127 D N 2.175 122.648 120.400 0.123 0.000 2.620 127 D HA 0.225 4.864 4.640 -0.001 0.000 0.252 127 D C 1.194 177.548 176.300 0.090 0.000 1.207 127 D CA 0.214 54.279 54.000 0.107 0.000 0.884 127 D CB 1.634 42.479 40.800 0.075 0.000 1.262 127 D HN 0.412 nan 8.370 nan 0.000 0.552 128 S N 1.856 117.614 115.700 0.097 0.000 2.465 128 S HA -0.194 4.276 4.470 -0.001 0.000 0.241 128 S C 1.595 176.231 174.600 0.061 0.000 1.000 128 S CA 1.388 59.638 58.200 0.083 0.000 0.964 128 S CB -0.285 62.966 63.200 0.084 0.000 0.763 128 S HN 0.381 nan 8.310 nan 0.000 0.512 129 S N 0.351 116.083 115.700 0.053 0.000 2.558 129 S HA 0.231 4.701 4.470 -0.001 0.000 0.217 129 S C 0.682 175.299 174.600 0.029 0.000 0.975 129 S CA -0.463 57.760 58.200 0.037 0.000 0.912 129 S CB -0.111 63.108 63.200 0.032 0.000 0.776 129 S HN 0.284 nan 8.310 nan 0.000 0.526 130 K N 1.424 121.843 120.400 0.032 0.000 2.127 130 K HA 0.348 4.668 4.320 -0.001 0.000 0.240 130 K C 0.996 177.607 176.600 0.018 0.000 1.024 130 K CA -0.604 55.697 56.287 0.022 0.000 0.918 130 K CB 0.348 32.862 32.500 0.022 0.000 1.108 130 K HN 0.019 nan 8.250 nan 0.000 0.485 131 E N 0.381 120.586 120.200 0.008 0.000 2.072 131 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 131 E C 0.186 176.786 176.600 -0.000 0.000 0.985 131 E CA 0.977 57.378 56.400 0.002 0.000 0.801 131 E CB 0.167 29.864 29.700 -0.006 0.000 0.750 131 E HN 0.202 nan 8.360 nan 0.000 0.452 132 V N 1.993 121.907 119.914 -0.001 0.000 2.328 132 V HA 0.135 4.254 4.120 -0.001 0.000 0.278 132 V C 0.218 176.326 176.094 0.024 0.000 1.021 132 V CA -0.417 61.880 62.300 -0.004 0.000 0.838 132 V CB 1.759 33.570 31.823 -0.020 0.000 0.999 132 V HN -0.187 nan 8.190 nan 0.000 0.447 133 V N 4.968 124.910 119.914 0.047 0.000 2.096 133 V HA 0.695 4.815 4.120 -0.001 0.000 0.259 133 V C 0.612 176.788 176.094 0.137 0.000 1.420 133 V CA 0.294 62.651 62.300 0.094 0.000 1.336 133 V CB -0.233 31.662 31.823 0.119 0.000 1.394 133 V HN 0.983 nan 8.190 nan 0.000 0.494 134 A N 2.255 125.136 122.820 0.102 0.000 2.594 134 A HA 0.980 5.300 4.320 -0.001 0.000 0.291 134 A C -0.734 176.889 177.584 0.065 0.000 1.105 134 A CA -0.250 51.866 52.037 0.132 0.000 0.694 134 A CB 1.925 20.980 19.000 0.092 0.000 1.291 134 A HN 0.955 nan 8.150 nan 0.000 0.410 135 A N 0.641 123.500 122.820 0.065 0.000 2.357 135 A HA 0.658 4.978 4.320 -0.001 0.000 0.295 135 A C -0.764 176.717 177.584 -0.171 0.000 1.121 135 A CA -0.327 51.650 52.037 -0.099 0.000 0.742 135 A CB 0.712 19.679 19.000 -0.055 0.000 1.181 135 A HN 1.474 nan 8.150 nan 0.000 0.454 136 M N 3.377 122.824 119.600 -0.255 0.000 2.047 136 M HA 0.529 5.009 4.480 -0.001 0.000 0.342 136 M C -1.953 174.170 176.300 -0.294 0.000 1.058 136 M CA -0.532 54.674 55.300 -0.157 0.000 0.991 136 M CB -0.139 32.413 32.600 -0.080 0.000 1.474 136 M HN 0.491 nan 8.290 nan 0.000 0.419 137 Y N 4.243 124.560 120.300 0.030 0.000 2.600 137 Y HA 0.257 4.807 4.550 -0.001 0.000 0.351 137 Y C 1.540 177.409 175.900 -0.053 0.000 1.042 137 Y CA -0.083 57.991 58.100 -0.043 0.000 1.333 137 Y CB 0.195 38.631 38.460 -0.039 0.000 1.172 137 Y HN 0.725 nan 8.280 nan 0.000 0.517 138 T N 0.723 115.274 114.554 -0.006 0.000 2.857 138 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 138 T C 0.786 175.475 174.700 -0.018 0.000 1.048 138 T CA 1.722 63.813 62.100 -0.014 0.000 1.139 138 T CB 0.028 68.871 68.868 -0.042 0.000 0.874 138 T HN 0.644 nan 8.240 nan 0.000 0.455 139 D N -0.733 119.637 120.400 -0.049 0.000 2.490 139 D HA 0.318 4.958 4.640 -0.001 0.000 0.246 139 D C 1.928 178.146 176.300 -0.137 0.000 1.196 139 D CA 0.275 54.238 54.000 -0.060 0.000 0.812 139 D CB 0.163 40.933 40.800 -0.049 0.000 1.191 139 D HN 0.271 nan 8.370 nan 0.000 0.531 140 A N 0.733 123.390 122.820 -0.272 0.000 1.958 140 A HA -0.176 4.144 4.320 -0.001 0.000 0.221 140 A C 1.334 178.468 177.584 -0.751 0.000 1.178 140 A CA 1.421 53.093 52.037 -0.608 0.000 0.642 140 A CB -0.683 17.753 19.000 -0.940 0.000 0.816 140 A HN 0.254 nan 8.150 nan 0.000 0.453 141 F N -1.863 118.115 119.950 0.046 0.000 2.772 141 F HA 0.302 4.829 4.527 -0.000 0.000 0.316 141 F C 0.691 176.519 175.800 0.047 0.000 1.114 141 F CA -0.719 57.297 58.000 0.027 0.000 1.191 141 F CB 0.296 39.298 39.000 0.003 0.000 1.065 141 F HN -0.018 nan 8.300 nan 0.000 0.534 142 R N 1.272 121.846 120.500 0.123 0.000 2.522 142 R HA 0.366 4.705 4.340 -0.001 0.000 0.284 142 R C 1.234 177.597 176.300 0.105 0.000 1.032 142 R CA 1.447 57.609 56.100 0.103 0.000 1.049 142 R CB 0.241 30.564 30.300 0.039 0.000 0.956 142 R HN 0.525 nan 8.270 nan 0.000 0.422 143 G N 2.346 111.221 108.800 0.125 0.000 2.308 143 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.221 143 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.221 143 G C 0.287 175.252 174.900 0.109 0.000 1.032 143 G CA 0.042 45.207 45.100 0.107 0.000 0.623 143 G HN 0.947 nan 8.290 nan 0.000 0.506 144 A N 0.123 123.020 122.820 0.129 0.000 2.307 144 A HA 0.717 5.036 4.320 -0.001 0.000 0.271 144 A C 0.967 178.609 177.584 0.098 0.000 1.188 144 A CA 1.832 53.935 52.037 0.111 0.000 0.810 144 A CB -0.042 19.043 19.000 0.142 0.000 1.123 144 A HN 2.055 nan 8.150 nan 0.000 0.509 145 T N -2.603 111.989 114.554 0.063 0.000 2.883 145 T HA 0.612 4.961 4.350 -0.001 0.000 0.296 145 T C -0.117 174.595 174.700 0.019 0.000 1.117 145 T CA -0.827 61.299 62.100 0.044 0.000 1.006 145 T CB 0.393 69.269 68.868 0.014 0.000 1.191 145 T HN 0.532 nan 8.240 nan 0.000 0.508 146 L N 1.311 122.533 121.223 -0.000 0.000 2.483 146 L HA 0.379 4.719 4.340 -0.001 0.000 0.277 146 L C 2.018 178.863 176.870 -0.043 0.000 1.248 146 L CA 1.080 55.907 54.840 -0.022 0.000 0.825 146 L CB -0.568 41.441 42.059 -0.083 0.000 1.096 146 L HN 1.258 nan 8.230 nan 0.000 0.512 147 G N 0.151 108.919 108.800 -0.054 0.000 2.640 147 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.226 147 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.226 147 G C 0.703 175.573 174.900 -0.050 0.000 1.222 147 G CA 0.456 45.519 45.100 -0.061 0.000 0.729 147 G HN 0.696 nan 8.290 nan 0.000 0.516 148 D N 1.053 121.431 120.400 -0.037 0.000 2.178 148 D HA 0.055 4.694 4.640 -0.001 0.000 0.201 148 D C 2.599 178.858 176.300 -0.069 0.000 0.980 148 D CA 1.069 55.048 54.000 -0.034 0.000 0.842 148 D CB -0.268 40.526 40.800 -0.009 0.000 0.948 148 D HN 0.501 nan 8.370 nan 0.000 0.472 149 L N 0.071 121.245 121.223 -0.082 0.000 2.261 149 L HA -0.135 4.205 4.340 -0.001 0.000 0.216 149 L C 2.056 178.870 176.870 -0.094 0.000 1.114 149 L CA 0.567 55.331 54.840 -0.127 0.000 0.777 149 L CB -0.383 41.642 42.059 -0.057 0.000 0.910 149 L HN 0.138 nan 8.230 nan 0.000 0.440 150 L N -0.296 120.886 121.223 -0.068 0.000 2.275 150 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 150 L C 1.758 178.591 176.870 -0.062 0.000 1.119 150 L CA 0.709 55.511 54.840 -0.063 0.000 0.790 150 L CB -0.384 41.636 42.059 -0.064 0.000 0.919 150 L HN 0.358 nan 8.230 nan 0.000 0.443 151 N N -0.391 118.273 118.700 -0.060 0.000 2.336 151 N HA 0.168 4.908 4.740 -0.001 0.000 0.189 151 N C 0.413 175.894 175.510 -0.048 0.000 1.113 151 N CA 0.330 53.353 53.050 -0.044 0.000 0.858 151 N CB 0.502 38.973 38.487 -0.027 0.000 0.970 151 N HN 0.268 nan 8.380 nan 0.000 0.471 152 L N 0.328 121.497 121.223 -0.090 0.000 2.416 152 L HA 0.362 4.701 4.340 -0.001 0.000 0.263 152 L C 0.401 177.201 176.870 -0.116 0.000 1.065 152 L CA -0.584 54.191 54.840 -0.109 0.000 0.798 152 L CB 0.895 42.809 42.059 -0.242 0.000 1.267 152 L HN -0.098 nan 8.230 nan 0.000 0.467 153 Q N 0.629 120.351 119.800 -0.129 0.000 2.456 153 Q HA 0.538 4.877 4.340 -0.001 0.000 0.284 153 Q C -1.393 174.414 176.000 -0.323 0.000 1.061 153 Q CA -0.696 54.943 55.803 -0.273 0.000 0.799 153 Q CB 3.304 31.767 28.738 -0.459 0.000 1.445 153 Q HN 0.461 nan 8.270 nan 0.000 0.411 154 I N 2.126 122.463 120.570 -0.387 0.000 2.354 154 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 154 I C -1.120 174.782 176.117 -0.359 0.000 1.007 154 I CA -0.570 60.578 61.300 -0.253 0.000 1.167 154 I CB 0.556 38.470 38.000 -0.144 0.000 1.320 154 I HN 0.440 nan 8.210 nan 0.000 0.458 155 Y N 6.519 126.790 120.300 -0.048 0.000 2.313 155 Y HA 0.448 4.997 4.550 -0.000 0.000 0.332 155 Y C -0.170 175.833 175.900 0.172 0.000 1.071 155 Y CA -0.610 57.502 58.100 0.021 0.000 1.169 155 Y CB 1.175 39.572 38.460 -0.106 0.000 1.192 155 Y HN 0.375 nan 8.280 nan 0.000 0.487 156 L N 5.666 127.099 121.223 0.349 0.000 2.372 156 L HA 0.429 4.769 4.340 -0.001 0.000 0.274 156 L C -1.669 175.422 176.870 0.368 0.000 0.988 156 L CA -1.069 53.975 54.840 0.341 0.000 0.833 156 L CB 0.666 42.818 42.059 0.155 0.000 1.236 156 L HN 0.597 nan 8.230 nan 0.000 0.410 157 Y N 4.600 125.042 120.300 0.237 0.000 2.457 157 Y HA 0.857 5.407 4.550 -0.001 0.000 0.333 157 Y C -0.702 175.206 175.900 0.013 0.000 1.119 157 Y CA -0.343 57.791 58.100 0.057 0.000 1.143 157 Y CB 1.864 40.214 38.460 -0.183 0.000 1.230 157 Y HN 0.801 nan 8.280 nan 0.000 0.469 158 A N 2.265 124.559 122.820 -0.876 0.000 2.455 158 A HA 0.426 4.746 4.320 -0.001 0.000 0.300 158 A C 0.088 177.099 177.584 -0.956 0.000 1.040 158 A CA -0.158 51.508 52.037 -0.618 0.000 0.697 158 A CB 0.899 19.735 19.000 -0.273 0.000 1.265 158 A HN 1.017 nan 8.150 nan 0.000 0.407 159 S N 0.946 116.361 115.700 -0.475 0.000 2.489 159 S HA 0.128 4.597 4.470 -0.001 0.000 0.228 159 S C 0.360 174.866 174.600 -0.156 0.000 0.995 159 S CA 0.885 58.944 58.200 -0.235 0.000 0.934 159 S CB -0.171 63.047 63.200 0.029 0.000 0.771 159 S HN 0.731 nan 8.310 nan 0.000 0.522 160 E N 0.029 120.138 120.200 -0.152 0.000 2.416 160 E HA 0.662 5.012 4.350 -0.001 0.000 0.273 160 E C -1.093 175.449 176.600 -0.097 0.000 0.935 160 E CA -1.136 55.208 56.400 -0.094 0.000 0.784 160 E CB 1.850 31.519 29.700 -0.052 0.000 1.301 160 E HN 0.237 nan 8.360 nan 0.000 0.454 161 A N 0.924 123.704 122.820 -0.066 0.000 2.540 161 A HA 0.338 4.657 4.320 -0.001 0.000 0.239 161 A C -0.307 177.249 177.584 -0.047 0.000 1.061 161 A CA 0.056 52.059 52.037 -0.055 0.000 0.758 161 A CB 0.113 19.091 19.000 -0.037 0.000 0.991 161 A HN 0.243 nan 8.150 nan 0.000 0.502 162 V N 5.453 125.340 119.914 -0.044 0.000 2.569 162 V HA 0.314 4.434 4.120 -0.001 0.000 0.301 162 V C -2.338 173.742 176.094 -0.023 0.000 1.044 162 V CA -1.300 60.981 62.300 -0.032 0.000 0.874 162 V CB 1.881 33.682 31.823 -0.036 0.000 1.002 162 V HN 0.829 nan 8.190 nan 0.000 0.424 163 P HA 0.150 nan 4.420 nan 0.000 0.270 163 P C -0.262 177.031 177.300 -0.012 0.000 1.221 163 P CA 0.204 63.297 63.100 -0.012 0.000 0.788 163 P CB 0.495 32.190 31.700 -0.008 0.000 0.904 164 A N 1.977 124.790 122.820 -0.011 0.000 2.332 164 A HA 0.303 4.622 4.320 -0.001 0.000 0.258 164 A C 0.664 178.240 177.584 -0.012 0.000 1.087 164 A CA -0.064 51.965 52.037 -0.013 0.000 0.802 164 A CB -0.156 18.837 19.000 -0.012 0.000 1.042 164 A HN 0.616 nan 8.150 nan 0.000 0.489 165 K N -1.453 118.937 120.400 -0.017 0.000 3.529 165 K HA -0.254 4.065 4.320 -0.001 0.000 0.313 165 K C 1.045 177.637 176.600 -0.014 0.000 1.316 165 K CA 1.576 57.852 56.287 -0.018 0.000 0.988 165 K CB -2.401 30.091 32.500 -0.013 0.000 1.252 165 K HN 1.264 nan 8.250 nan 0.000 0.438 166 A N 0.544 123.357 122.820 -0.010 0.000 2.206 166 A HA 0.243 4.562 4.320 -0.001 0.000 0.211 166 A C 0.693 178.277 177.584 -0.000 0.000 1.158 166 A CA 0.878 52.913 52.037 -0.002 0.000 0.761 166 A CB 0.468 19.467 19.000 -0.002 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.316 120.222 119.914 -0.014 0.000 2.623 167 V HA 0.338 4.457 4.120 -0.001 0.000 0.304 167 V C -0.940 175.116 176.094 -0.064 0.000 1.054 167 V CA -0.607 61.682 62.300 -0.018 0.000 0.882 167 V CB 1.963 33.784 31.823 -0.004 0.000 1.002 167 V HN -0.003 nan 8.190 nan 0.000 0.424 168 V N 5.494 125.346 119.914 -0.104 0.000 2.435 168 V HA 0.483 4.602 4.120 -0.001 0.000 0.290 168 V C -0.167 175.713 176.094 -0.357 0.000 1.030 168 V CA -0.652 61.502 62.300 -0.245 0.000 0.881 168 V CB 1.988 33.627 31.823 -0.307 0.000 0.983 168 V HN 0.589 nan 8.190 nan 0.000 0.445 169 V N 5.208 124.899 119.914 -0.371 0.000 2.350 169 V HA 0.371 4.490 4.120 -0.001 0.000 0.276 169 V C -0.045 175.714 176.094 -0.558 0.000 1.028 169 V CA -0.626 61.465 62.300 -0.349 0.000 0.860 169 V CB 0.667 32.379 31.823 -0.185 0.000 0.990 169 V HN 0.782 nan 8.190 nan 0.000 0.453 170 H N 4.820 123.518 119.070 -0.620 0.000 2.502 170 H HA 0.537 5.092 4.556 -0.001 0.000 0.327 170 H C -0.759 174.217 175.328 -0.587 0.000 1.099 170 H CA -0.537 55.039 56.048 -0.788 0.000 1.323 170 H CB 2.345 31.102 29.762 -1.675 0.000 1.450 170 H HN 0.367 nan 8.280 nan 0.000 0.502 171 L N 2.862 123.810 121.223 -0.459 0.000 2.385 171 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 171 L C -0.582 175.975 176.870 -0.521 0.000 0.990 171 L CA -0.331 54.192 54.840 -0.529 0.000 0.821 171 L CB 1.809 43.347 42.059 -0.869 0.000 1.279 171 L HN 0.613 nan 8.230 nan 0.000 0.412 172 E N 4.216 124.268 120.200 -0.246 0.000 2.216 172 E HA 0.507 4.857 4.350 -0.001 0.000 0.260 172 E C -1.448 175.114 176.600 -0.062 0.000 0.880 172 E CA -0.639 55.695 56.400 -0.111 0.000 0.765 172 E CB 2.374 32.118 29.700 0.074 0.000 1.174 172 E HN 0.307 nan 8.360 nan 0.000 0.417 173 V N 2.896 122.791 119.914 -0.031 0.000 2.384 173 V HA 0.193 4.312 4.120 -0.001 0.000 0.287 173 V C 0.069 176.241 176.094 0.130 0.000 1.020 173 V CA -0.737 61.626 62.300 0.105 0.000 0.850 173 V CB 1.473 33.434 31.823 0.230 0.000 0.987 173 V HN 0.659 nan 8.190 nan 0.000 0.436 174 E N 5.413 125.678 120.200 0.109 0.000 2.194 174 E HA 0.465 4.815 4.350 -0.001 0.000 0.284 174 E C -0.811 175.917 176.600 0.213 0.000 1.035 174 E CA -0.379 56.059 56.400 0.063 0.000 0.836 174 E CB 0.628 30.352 29.700 0.040 0.000 1.070 174 E HN 0.972 nan 8.360 nan 0.000 0.401 175 H N 0.327 119.596 119.070 0.332 0.000 2.960 175 H HA 0.413 4.969 4.556 -0.001 0.000 0.338 175 H C -0.981 174.432 175.328 0.142 0.000 1.261 175 H CA -1.015 55.233 56.048 0.333 0.000 1.136 175 H CB 0.288 30.151 29.762 0.168 0.000 1.875 175 H HN 0.142 nan 8.280 nan 0.000 0.550 176 V N 1.505 121.407 119.914 -0.019 0.000 2.673 176 V HA 0.050 4.169 4.120 -0.001 0.000 0.303 176 V C 1.045 177.134 176.094 -0.009 0.000 1.046 176 V CA -0.101 61.911 62.300 -0.480 0.000 1.126 176 V CB 0.196 31.752 31.823 -0.444 0.000 0.934 176 V HN 0.695 nan 8.190 nan 0.000 0.487 177 R N 6.556 126.995 120.500 -0.101 0.000 2.449 177 R HA 0.175 4.515 4.340 -0.001 0.000 0.296 177 R C -2.033 174.205 176.300 -0.104 0.000 1.047 177 R CA -1.140 54.953 56.100 -0.012 0.000 1.018 177 R CB 0.540 30.819 30.300 -0.035 0.000 0.962 177 R HN 0.579 nan 8.270 nan 0.000 0.428 178 P HA 0.027 nan 4.420 nan 0.000 0.272 178 P C -0.819 176.206 177.300 -0.460 0.000 1.230 178 P CA -0.241 62.735 63.100 -0.207 0.000 0.788 178 P CB 0.854 32.475 31.700 -0.131 0.000 0.949 179 T N -0.582 113.702 114.554 -0.451 0.000 2.909 179 T HA 0.624 4.973 4.350 -0.001 0.000 0.286 179 T C -0.025 174.339 174.700 -0.561 0.000 1.002 179 T CA -0.501 61.198 62.100 -0.667 0.000 1.074 179 T CB 0.200 68.874 68.868 -0.324 0.000 0.984 179 T HN 0.258 nan 8.240 nan 0.000 0.495 180 F N -0.739 119.193 119.950 -0.029 0.000 2.522 180 F HA 0.573 5.099 4.527 -0.001 0.000 0.324 180 F C 0.096 175.862 175.800 -0.057 0.000 1.077 180 F CA -2.182 55.793 58.000 -0.041 0.000 0.944 180 F CB 0.267 39.237 39.000 -0.051 0.000 1.175 180 F HN 0.381 nan 8.300 nan 0.000 0.468 181 D N 1.402 121.897 120.400 0.159 0.000 2.450 181 D HA 0.033 4.673 4.640 -0.001 0.000 0.247 181 D C 0.129 176.402 176.300 -0.046 0.000 1.162 181 D CA 0.548 54.586 54.000 0.063 0.000 0.879 181 D CB 0.666 41.485 40.800 0.032 0.000 1.163 181 D HN 0.539 nan 8.370 nan 0.000 0.472 182 D N 2.797 123.106 120.400 -0.151 0.000 2.398 182 D HA 0.064 4.703 4.640 -0.001 0.000 0.210 182 D C -0.248 175.562 176.300 -0.816 0.000 1.094 182 D CA 0.132 53.836 54.000 -0.494 0.000 0.839 182 D CB 0.352 40.754 40.800 -0.665 0.000 0.963 182 D HN 0.282 nan 8.370 nan 0.000 0.506 183 F N -0.253 119.643 119.950 -0.090 0.000 2.565 183 F HA 0.371 4.898 4.527 -0.001 0.000 0.313 183 F C 0.276 176.028 175.800 -0.080 0.000 1.091 183 F CA -1.198 56.767 58.000 -0.057 0.000 0.915 183 F CB 1.348 40.363 39.000 0.026 0.000 1.208 183 F HN -0.318 nan 8.300 nan 0.000 0.453 184 F N 0.551 120.637 119.950 0.226 0.000 2.435 184 F HA 0.264 4.790 4.527 -0.001 0.000 0.316 184 F C 1.145 177.028 175.800 0.139 0.000 1.220 184 F CA -0.065 58.022 58.000 0.144 0.000 1.241 184 F CB 0.617 39.691 39.000 0.124 0.000 1.234 184 F HN 0.308 nan 8.300 nan 0.000 0.569 185 T N 3.601 118.349 114.554 0.323 0.000 2.916 185 T HA 0.100 4.450 4.350 -0.001 0.000 0.303 185 T C -2.165 172.633 174.700 0.163 0.000 1.025 185 T CA -0.831 61.377 62.100 0.180 0.000 1.142 185 T CB 0.342 69.282 68.868 0.120 0.000 0.947 185 T HN 0.257 nan 8.240 nan 0.000 0.544 186 P HA 0.108 nan 4.420 nan 0.000 0.256 186 P C 0.924 178.249 177.300 0.043 0.000 1.688 186 P CA -0.168 62.983 63.100 0.086 0.000 1.162 186 P CB -0.110 31.618 31.700 0.047 0.000 1.870 187 V N 0.260 120.187 119.914 0.021 0.000 2.426 187 V HA -0.002 4.118 4.120 -0.001 0.000 0.242 187 V C 1.270 177.276 176.094 -0.146 0.000 1.036 187 V CA 0.523 62.766 62.300 -0.095 0.000 1.044 187 V CB -1.894 29.808 31.823 -0.201 0.000 0.688 187 V HN 0.111 nan 8.190 nan 0.000 0.462 188 Y N 3.426 123.721 120.300 -0.009 0.000 3.040 188 Y HA 0.277 4.827 4.550 -0.001 0.000 0.356 188 Y C 0.963 176.860 175.900 -0.004 0.000 1.096 188 Y CA 0.074 58.166 58.100 -0.013 0.000 2.058 188 Y CB -0.950 37.496 38.460 -0.024 0.000 2.215 188 Y HN 0.323 nan 8.280 nan 0.000 0.404 189 R N 0.000 120.533 120.500 0.055 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 189 R CA 0.000 56.126 56.100 0.043 0.000 0.921 189 R CB 0.000 30.334 30.300 0.056 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535