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 1e4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPV 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 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 R N 4.417 124.779 120.500 -0.231 0.000 2.494 2 R HA 0.835 5.175 4.340 0.001 0.000 0.305 2 R C -1.376 174.828 176.300 -0.159 0.000 0.959 2 R CA -0.625 55.236 56.100 -0.398 0.000 0.864 2 R CB 2.109 32.099 30.300 -0.517 0.000 1.159 2 R HN 0.613 nan 8.270 nan 0.000 0.446 3 I N 3.883 124.377 120.570 -0.127 0.000 2.533 3 I HA 0.386 4.557 4.170 0.001 0.000 0.290 3 I C -0.472 175.629 176.117 -0.026 0.000 1.056 3 I CA -0.675 60.598 61.300 -0.045 0.000 1.057 3 I CB 2.187 40.134 38.000 -0.089 0.000 1.240 3 I HN 0.409 nan 8.210 nan 0.000 0.423 4 I N 6.307 126.843 120.570 -0.056 0.000 2.385 4 I HA 0.373 4.544 4.170 0.001 0.000 0.294 4 I C -0.578 175.490 176.117 -0.081 0.000 0.988 4 I CA -0.579 60.680 61.300 -0.068 0.000 1.265 4 I CB 1.218 39.106 38.000 -0.186 0.000 1.388 4 I HN 0.257 nan 8.210 nan 0.000 0.480 5 L N 6.897 128.076 121.223 -0.073 0.000 2.298 5 L HA 0.506 4.847 4.340 0.001 0.000 0.284 5 L C -0.831 175.973 176.870 -0.110 0.000 1.013 5 L CA -0.627 54.139 54.840 -0.124 0.000 0.824 5 L CB 1.561 43.469 42.059 -0.252 0.000 1.221 5 L HN 0.404 nan 8.230 nan 0.000 0.418 6 L N 2.854 124.049 121.223 -0.047 0.000 2.346 6 L HA 0.967 5.308 4.340 0.001 0.000 0.276 6 L C -0.007 176.915 176.870 0.087 0.000 1.006 6 L CA 0.159 55.025 54.840 0.043 0.000 0.817 6 L CB 1.973 44.089 42.059 0.094 0.000 1.272 6 L HN 0.674 nan 8.230 nan 0.000 0.421 7 G N 2.452 111.321 108.800 0.114 0.000 2.358 7 G HA2 0.520 4.480 3.960 0.001 0.000 0.301 7 G HA3 0.520 4.480 3.960 0.001 0.000 0.301 7 G C -1.262 173.482 174.900 -0.260 0.000 1.539 7 G CA -0.337 44.799 45.100 0.059 0.000 0.893 7 G HN 0.872 nan 8.290 nan 0.000 0.636 8 A N 0.853 123.241 122.820 -0.719 0.000 2.609 8 A HA 0.533 4.853 4.320 0.001 0.000 0.235 8 A C -1.727 175.528 177.584 -0.548 0.000 1.092 8 A CA 0.111 51.435 52.037 -1.189 0.000 0.780 8 A CB -0.698 17.885 19.000 -0.694 0.000 1.031 8 A HN 0.550 nan 8.150 nan 0.000 0.515 9 P HA 0.096 nan 4.420 nan 0.000 0.263 9 P C 0.594 177.820 177.300 -0.122 0.000 1.168 9 P CA 1.476 64.469 63.100 -0.179 0.000 0.759 9 P CB 0.065 31.698 31.700 -0.111 0.000 0.782 10 V N -0.510 119.365 119.914 -0.065 0.000 5.043 10 V HA -0.328 3.793 4.120 0.001 0.000 0.267 10 V C 1.101 177.188 176.094 -0.012 0.000 0.597 10 V CA 1.234 63.523 62.300 -0.018 0.000 0.703 10 V CB -2.867 28.972 31.823 0.028 0.000 0.558 10 V HN 0.707 nan 8.190 nan 0.000 1.038 11 A N -0.396 122.404 122.820 -0.035 0.000 2.238 11 A HA 0.530 4.850 4.320 0.001 0.000 0.208 11 A C 2.364 180.035 177.584 0.145 0.000 1.177 11 A CA 1.040 53.098 52.037 0.035 0.000 0.804 11 A CB -0.461 18.569 19.000 0.049 0.000 0.823 11 A HN 2.713 nan 8.150 nan 0.000 0.482 12 G N -0.474 108.368 108.800 0.071 0.000 2.140 12 G HA2 -0.234 3.727 3.960 0.001 0.000 0.211 12 G HA3 -0.234 3.727 3.960 0.001 0.000 0.211 12 G C 0.759 175.671 174.900 0.020 0.000 1.013 12 G CA 0.547 45.715 45.100 0.112 0.000 0.705 12 G HN 0.488 nan 8.290 nan 0.000 0.508 13 K N -0.069 120.153 120.400 -0.297 0.000 2.026 13 K HA 0.002 4.322 4.320 0.001 0.000 0.208 13 K C 2.827 179.274 176.600 -0.255 0.000 1.048 13 K CA 1.376 57.286 56.287 -0.628 0.000 0.929 13 K CB -0.359 31.813 32.500 -0.548 0.000 0.713 13 K HN 0.396 nan 8.250 nan 0.000 0.439 14 G N 0.855 109.577 108.800 -0.129 0.000 2.446 14 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 14 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 14 G C 1.509 176.399 174.900 -0.016 0.000 1.168 14 G CA 1.506 46.572 45.100 -0.058 0.000 0.771 14 G HN 0.230 nan 8.290 nan 0.000 0.551 15 T N 0.949 115.506 114.554 0.006 0.000 2.652 15 T HA -0.123 4.227 4.350 0.001 0.000 0.267 15 T C 2.456 177.214 174.700 0.098 0.000 1.039 15 T CA 1.487 63.608 62.100 0.036 0.000 1.153 15 T CB -0.181 68.717 68.868 0.051 0.000 0.863 15 T HN 0.184 nan 8.240 nan 0.000 0.428 16 Q N 0.559 120.449 119.800 0.150 0.000 2.230 16 Q HA 0.168 4.509 4.340 0.001 0.000 0.202 16 Q C 2.585 178.726 176.000 0.234 0.000 0.963 16 Q CA 1.048 57.007 55.803 0.260 0.000 0.866 16 Q CB -0.540 28.448 28.738 0.417 0.000 0.931 16 Q HN 0.584 nan 8.270 nan 0.000 0.452 17 A N 0.860 123.739 122.820 0.098 0.000 1.969 17 A HA -0.194 4.127 4.320 0.001 0.000 0.218 17 A C 2.090 179.711 177.584 0.060 0.000 1.169 17 A CA 1.100 53.169 52.037 0.053 0.000 0.635 17 A CB -0.304 18.695 19.000 -0.003 0.000 0.810 17 A HN 0.339 nan 8.150 nan 0.000 0.445 18 Q N -1.445 118.398 119.800 0.071 0.000 2.061 18 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 18 Q C 1.895 177.958 176.000 0.105 0.000 0.984 18 Q CA 1.821 57.663 55.803 0.065 0.000 0.846 18 Q CB -0.399 28.367 28.738 0.046 0.000 0.902 18 Q HN 0.792 nan 8.270 nan 0.000 0.421 19 F N 1.126 121.096 119.950 0.034 0.000 2.069 19 F HA -0.201 4.326 4.527 0.001 0.000 0.298 19 F C 1.804 177.659 175.800 0.090 0.000 1.113 19 F CA 1.399 59.428 58.000 0.048 0.000 1.214 19 F CB -0.292 38.740 39.000 0.054 0.000 0.978 19 F HN -0.040 nan 8.300 nan 0.000 0.474 20 I N 0.248 120.665 120.570 -0.255 0.000 2.361 20 I HA -0.315 3.856 4.170 0.001 0.000 0.251 20 I C 2.687 178.750 176.117 -0.090 0.000 1.133 20 I CA 1.682 62.811 61.300 -0.285 0.000 1.413 20 I CB -0.464 37.469 38.000 -0.110 0.000 1.073 20 I HN 0.392 nan 8.210 nan 0.000 0.424 21 M N 1.129 120.694 119.600 -0.057 0.000 2.123 21 M HA -0.220 4.261 4.480 0.001 0.000 0.263 21 M C 2.340 178.611 176.300 -0.048 0.000 1.069 21 M CA 2.107 57.394 55.300 -0.022 0.000 1.133 21 M CB -0.200 32.399 32.600 -0.000 0.000 1.356 21 M HN 0.275 nan 8.290 nan 0.000 0.415 22 E N -0.367 119.795 120.200 -0.064 0.000 2.150 22 E HA -0.207 4.144 4.350 0.001 0.000 0.193 22 E C 1.963 178.478 176.600 -0.142 0.000 0.985 22 E CA 0.960 57.320 56.400 -0.066 0.000 0.814 22 E CB -0.378 29.309 29.700 -0.022 0.000 0.752 22 E HN 0.392 nan 8.360 nan 0.000 0.466 23 K N -0.427 119.805 120.400 -0.280 0.000 2.262 23 K HA -0.004 4.317 4.320 0.001 0.000 0.200 23 K C 0.619 176.812 176.600 -0.678 0.000 1.049 23 K CA 0.606 56.605 56.287 -0.480 0.000 0.979 23 K CB 0.244 32.309 32.500 -0.725 0.000 0.773 23 K HN 0.278 nan 8.250 nan 0.000 0.474 24 Y N -0.957 119.208 120.300 -0.225 0.000 2.481 24 Y HA 0.193 4.744 4.550 0.001 0.000 0.247 24 Y C 1.305 177.143 175.900 -0.104 0.000 1.151 24 Y CA 0.336 58.341 58.100 -0.158 0.000 1.238 24 Y CB 1.026 39.377 38.460 -0.182 0.000 1.179 24 Y HN 0.216 nan 8.280 nan 0.000 0.524 25 G N 1.737 110.535 108.800 -0.004 0.000 2.196 25 G HA2 -0.343 3.618 3.960 0.001 0.000 0.268 25 G HA3 -0.343 3.618 3.960 0.001 0.000 0.268 25 G C 0.402 175.316 174.900 0.025 0.000 0.975 25 G CA 0.552 45.652 45.100 -0.000 0.000 0.648 25 G HN 0.499 nan 8.290 nan 0.000 0.538 26 I N -0.757 119.837 120.570 0.039 0.000 2.519 26 I HA 0.588 4.759 4.170 0.001 0.000 0.287 26 I C -1.683 174.463 176.117 0.048 0.000 1.047 26 I CA -2.660 58.664 61.300 0.039 0.000 1.381 26 I CB 1.105 39.111 38.000 0.011 0.000 1.417 26 I HN -0.076 nan 8.210 nan 0.000 0.540 27 P HA 0.037 nan 4.420 nan 0.000 0.275 27 P C -1.182 176.165 177.300 0.079 0.000 1.227 27 P CA -0.227 62.913 63.100 0.065 0.000 0.781 27 P CB 1.011 32.749 31.700 0.063 0.000 0.906 28 Q N 3.090 122.917 119.800 0.045 0.000 2.307 28 Q HA 0.249 4.590 4.340 0.001 0.000 0.259 28 Q C -0.665 175.350 176.000 0.025 0.000 0.998 28 Q CA -0.242 55.584 55.803 0.038 0.000 0.923 28 Q CB 0.003 28.752 28.738 0.018 0.000 1.196 28 Q HN 0.458 nan 8.270 nan 0.000 0.416 29 I N 3.801 124.389 120.570 0.031 0.000 2.377 29 I HA 0.104 4.274 4.170 0.001 0.000 0.282 29 I C -0.094 176.014 176.117 -0.014 0.000 1.091 29 I CA -0.318 60.969 61.300 -0.021 0.000 1.207 29 I CB 1.180 39.140 38.000 -0.066 0.000 1.429 29 I HN 0.451 nan 8.210 nan 0.000 0.491 30 S N 3.356 119.045 115.700 -0.018 0.000 2.410 30 S HA 0.166 4.637 4.470 0.001 0.000 0.304 30 S C 1.422 176.011 174.600 -0.018 0.000 1.095 30 S CA -0.560 57.635 58.200 -0.009 0.000 1.089 30 S CB 0.748 63.941 63.200 -0.012 0.000 0.968 30 S HN 0.717 nan 8.310 nan 0.000 0.480 31 T N 2.951 117.506 114.554 0.002 0.000 2.867 31 T HA 0.001 4.352 4.350 0.001 0.000 0.268 31 T C 1.980 176.681 174.700 0.001 0.000 1.057 31 T CA 1.114 63.209 62.100 -0.008 0.000 1.136 31 T CB -0.787 68.112 68.868 0.051 0.000 0.874 31 T HN 0.681 nan 8.240 nan 0.000 0.466 32 G N 1.361 110.168 108.800 0.011 0.000 2.422 32 G HA2 -0.142 3.819 3.960 0.001 0.000 0.218 32 G HA3 -0.142 3.819 3.960 0.001 0.000 0.218 32 G C 1.324 176.219 174.900 -0.008 0.000 1.140 32 G CA 0.689 45.792 45.100 0.005 0.000 0.775 32 G HN 0.394 nan 8.290 nan 0.000 0.545 33 D N 0.624 121.015 120.400 -0.014 0.000 2.084 33 D HA -0.065 4.576 4.640 0.001 0.000 0.196 33 D C 2.693 178.976 176.300 -0.027 0.000 0.985 33 D CA 0.804 54.791 54.000 -0.021 0.000 0.826 33 D CB -0.293 40.493 40.800 -0.023 0.000 0.978 33 D HN 0.273 nan 8.370 nan 0.000 0.456 34 M N 0.059 119.639 119.600 -0.034 0.000 2.108 34 M HA -0.147 4.334 4.480 0.001 0.000 0.261 34 M C 2.344 178.624 176.300 -0.033 0.000 1.066 34 M CA 1.151 56.426 55.300 -0.041 0.000 1.107 34 M CB -0.281 32.283 32.600 -0.060 0.000 1.356 34 M HN 0.003 nan 8.290 nan 0.000 0.406 35 L N -0.715 120.493 121.223 -0.024 0.000 2.093 35 L HA -0.163 4.177 4.340 0.001 0.000 0.208 35 L C 2.622 179.484 176.870 -0.014 0.000 1.085 35 L CA 1.192 56.022 54.840 -0.017 0.000 0.755 35 L CB -0.482 41.574 42.059 -0.006 0.000 0.904 35 L HN 0.253 nan 8.230 nan 0.000 0.435 36 R N -0.249 120.243 120.500 -0.014 0.000 2.092 36 R HA -0.079 4.262 4.340 0.001 0.000 0.231 36 R C 2.440 178.728 176.300 -0.020 0.000 1.119 36 R CA 1.138 57.230 56.100 -0.014 0.000 0.970 36 R CB -0.393 29.899 30.300 -0.013 0.000 0.864 36 R HN 0.328 nan 8.270 nan 0.000 0.440 37 A N 1.315 124.120 122.820 -0.025 0.000 1.877 37 A HA -0.128 4.193 4.320 0.001 0.000 0.216 37 A C 2.364 179.933 177.584 -0.025 0.000 1.186 37 A CA 1.726 53.746 52.037 -0.029 0.000 0.620 37 A CB -0.659 18.321 19.000 -0.033 0.000 0.822 37 A HN 0.388 nan 8.150 nan 0.000 0.443 38 A N -0.646 122.159 122.820 -0.024 0.000 1.877 38 A HA -0.013 4.307 4.320 0.001 0.000 0.216 38 A C 2.246 179.820 177.584 -0.017 0.000 1.186 38 A CA 1.780 53.803 52.037 -0.022 0.000 0.620 38 A CB -1.064 17.922 19.000 -0.023 0.000 0.822 38 A HN 0.395 nan 8.150 nan 0.000 0.443 39 V N 0.379 120.285 119.914 -0.014 0.000 2.287 39 V HA -0.302 3.819 4.120 0.001 0.000 0.248 39 V C 2.614 178.701 176.094 -0.011 0.000 1.053 39 V CA 2.539 64.832 62.300 -0.010 0.000 1.027 39 V CB -0.586 31.233 31.823 -0.008 0.000 0.646 39 V HN 0.711 nan 8.190 nan 0.000 0.447 40 K N 0.404 120.796 120.400 -0.014 0.000 2.057 40 K HA -0.140 4.181 4.320 0.001 0.000 0.206 40 K C 2.138 178.730 176.600 -0.014 0.000 1.050 40 K CA 1.727 58.005 56.287 -0.014 0.000 0.935 40 K CB -0.152 32.337 32.500 -0.018 0.000 0.715 40 K HN 0.624 nan 8.250 nan 0.000 0.439 41 S N -0.851 114.840 115.700 -0.016 0.000 2.562 41 S HA 0.127 4.598 4.470 0.001 0.000 0.221 41 S C 1.150 175.742 174.600 -0.013 0.000 0.975 41 S CA 0.349 58.539 58.200 -0.015 0.000 0.918 41 S CB 0.250 63.440 63.200 -0.017 0.000 0.772 41 S HN 0.518 nan 8.310 nan 0.000 0.531 42 G N 1.148 109.941 108.800 -0.012 0.000 2.160 42 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 42 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 42 G C -0.036 174.857 174.900 -0.012 0.000 1.022 42 G CA 0.096 45.190 45.100 -0.010 0.000 0.741 42 G HN 0.582 nan 8.290 nan 0.000 0.508 43 S N -0.152 115.539 115.700 -0.014 0.000 2.531 43 S HA 0.339 4.810 4.470 0.001 0.000 0.279 43 S C 1.333 175.923 174.600 -0.015 0.000 1.305 43 S CA 0.332 58.522 58.200 -0.016 0.000 1.058 43 S CB 1.669 64.857 63.200 -0.020 0.000 0.899 43 S HN 0.523 nan 8.310 nan 0.000 0.493 44 E N 2.406 122.598 120.200 -0.015 0.000 2.085 44 E HA -0.145 4.206 4.350 0.001 0.000 0.194 44 E C 0.551 177.142 176.600 -0.015 0.000 0.994 44 E CA 0.916 57.308 56.400 -0.013 0.000 0.801 44 E CB -0.067 29.626 29.700 -0.012 0.000 0.743 44 E HN 0.501 nan 8.360 nan 0.000 0.453 45 L N 0.169 121.380 121.223 -0.020 0.000 2.356 45 L HA 0.425 4.765 4.340 0.001 0.000 0.282 45 L C 0.773 177.629 176.870 -0.024 0.000 1.132 45 L CA 1.056 55.883 54.840 -0.023 0.000 0.923 45 L CB 0.355 42.396 42.059 -0.030 0.000 1.278 45 L HN 0.292 nan 8.230 nan 0.000 0.436 46 G N 3.350 112.139 108.800 -0.018 0.000 2.705 46 G HA2 -0.247 3.713 3.960 0.001 0.000 0.193 46 G HA3 -0.247 3.713 3.960 0.001 0.000 0.193 46 G C 0.993 175.885 174.900 -0.012 0.000 1.015 46 G CA 0.107 45.197 45.100 -0.017 0.000 0.743 46 G HN 0.645 nan 8.290 nan 0.000 0.476 47 K N 0.702 121.095 120.400 -0.012 0.000 2.360 47 K HA -0.002 4.319 4.320 0.001 0.000 0.201 47 K C 1.861 178.458 176.600 -0.005 0.000 1.046 47 K CA 1.716 57.997 56.287 -0.009 0.000 0.945 47 K CB -0.155 32.340 32.500 -0.009 0.000 0.750 47 K HN 0.392 nan 8.250 nan 0.000 0.464 48 Q N 0.844 120.642 119.800 -0.005 0.000 2.364 48 Q HA 0.012 4.352 4.340 0.001 0.000 0.207 48 Q C 1.987 177.988 176.000 0.001 0.000 0.970 48 Q CA 1.363 57.165 55.803 -0.002 0.000 0.888 48 Q CB -0.138 28.599 28.738 -0.001 0.000 0.951 48 Q HN 0.547 nan 8.270 nan 0.000 0.469 49 A N 0.629 123.450 122.820 0.001 0.000 2.067 49 A HA -0.122 4.199 4.320 0.001 0.000 0.217 49 A C 1.873 179.460 177.584 0.005 0.000 1.156 49 A CA 0.845 52.885 52.037 0.004 0.000 0.683 49 A CB -0.298 18.704 19.000 0.004 0.000 0.808 49 A HN 0.263 nan 8.150 nan 0.000 0.455 50 K N 0.123 120.524 120.400 0.002 0.000 2.030 50 K HA -0.284 4.037 4.320 0.001 0.000 0.222 50 K C 1.144 177.747 176.600 0.005 0.000 1.056 50 K CA 2.249 58.537 56.287 0.003 0.000 0.957 50 K CB -0.257 32.243 32.500 0.001 0.000 0.727 50 K HN 0.372 nan 8.250 nan 0.000 0.452 51 D N 0.047 120.450 120.400 0.005 0.000 2.269 51 D HA -0.058 4.583 4.640 0.001 0.000 0.208 51 D C 1.888 178.194 176.300 0.009 0.000 0.963 51 D CA 0.794 54.798 54.000 0.007 0.000 0.864 51 D CB 0.012 40.816 40.800 0.006 0.000 0.936 51 D HN 0.346 nan 8.370 nan 0.000 0.505 52 I N 0.161 120.737 120.570 0.010 0.000 2.193 52 I HA -0.202 3.969 4.170 0.001 0.000 0.240 52 I C 2.447 178.573 176.117 0.015 0.000 1.084 52 I CA 0.732 62.039 61.300 0.013 0.000 1.365 52 I CB -0.206 37.802 38.000 0.013 0.000 1.064 52 I HN -0.077 nan 8.210 nan 0.000 0.410 53 M N 0.112 119.721 119.600 0.014 0.000 2.108 53 M HA -0.259 4.222 4.480 0.001 0.000 0.261 53 M C 1.980 178.289 176.300 0.014 0.000 1.066 53 M CA 1.713 57.022 55.300 0.015 0.000 1.107 53 M CB -0.662 31.946 32.600 0.012 0.000 1.356 53 M HN 0.249 nan 8.290 nan 0.000 0.406 54 D N 0.438 120.845 120.400 0.012 0.000 2.149 54 D HA -0.177 4.464 4.640 0.001 0.000 0.194 54 D C 1.752 178.061 176.300 0.014 0.000 1.001 54 D CA 1.851 55.858 54.000 0.012 0.000 0.849 54 D CB 0.155 40.960 40.800 0.010 0.000 0.939 54 D HN 0.392 nan 8.370 nan 0.000 0.449 55 A N -0.441 122.387 122.820 0.015 0.000 2.119 55 A HA 0.267 4.588 4.320 0.001 0.000 0.216 55 A C 1.758 179.354 177.584 0.020 0.000 1.152 55 A CA 1.536 53.583 52.037 0.016 0.000 0.708 55 A CB 0.064 19.073 19.000 0.016 0.000 0.805 55 A HN 0.360 nan 8.150 nan 0.000 0.460 56 G N -1.123 107.690 108.800 0.022 0.000 2.141 56 G HA2 -0.210 3.751 3.960 0.001 0.000 0.231 56 G HA3 -0.210 3.751 3.960 0.001 0.000 0.231 56 G C 0.116 175.034 174.900 0.029 0.000 0.984 56 G CA 0.421 45.537 45.100 0.026 0.000 0.660 56 G HN 0.576 nan 8.290 nan 0.000 0.525 57 K N -0.383 120.032 120.400 0.026 0.000 2.139 57 K HA 0.732 5.053 4.320 0.001 0.000 0.243 57 K C 0.557 177.173 176.600 0.026 0.000 0.983 57 K CA -0.911 55.391 56.287 0.026 0.000 0.890 57 K CB 1.412 33.925 32.500 0.021 0.000 1.090 57 K HN 0.105 nan 8.250 nan 0.000 0.445 58 L N 1.974 123.212 121.223 0.026 0.000 2.380 58 L HA 0.175 4.516 4.340 0.001 0.000 0.273 58 L C -0.028 176.857 176.870 0.024 0.000 1.138 58 L CA -0.705 54.151 54.840 0.027 0.000 0.832 58 L CB 0.999 43.071 42.059 0.022 0.000 1.124 58 L HN 0.297 nan 8.230 nan 0.000 0.454 59 V N 1.606 121.538 119.914 0.029 0.000 2.881 59 V HA 0.054 4.175 4.120 0.001 0.000 0.303 59 V C 0.693 176.805 176.094 0.030 0.000 1.070 59 V CA -0.603 61.714 62.300 0.027 0.000 1.074 59 V CB 1.534 33.374 31.823 0.029 0.000 1.012 59 V HN 0.917 nan 8.190 nan 0.000 0.482 60 T N 0.764 115.333 114.554 0.024 0.000 2.934 60 T HA -0.003 4.348 4.350 0.001 0.000 0.306 60 T C 0.797 175.518 174.700 0.036 0.000 1.042 60 T CA -0.385 61.729 62.100 0.023 0.000 1.145 60 T CB 0.305 69.183 68.868 0.017 0.000 0.982 60 T HN 0.686 nan 8.240 nan 0.000 0.544 61 D N 1.469 121.891 120.400 0.035 0.000 2.123 61 D HA -0.167 4.474 4.640 0.001 0.000 0.196 61 D C 1.819 178.156 176.300 0.061 0.000 0.992 61 D CA 1.545 55.578 54.000 0.056 0.000 0.833 61 D CB -0.133 40.688 40.800 0.036 0.000 0.954 61 D HN 0.942 nan 8.370 nan 0.000 0.455 62 E N 0.431 120.653 120.200 0.038 0.000 2.153 62 E HA -0.183 4.168 4.350 0.001 0.000 0.194 62 E C 2.150 178.764 176.600 0.023 0.000 0.988 62 E CA 0.447 56.865 56.400 0.030 0.000 0.811 62 E CB -0.057 29.655 29.700 0.019 0.000 0.746 62 E HN 0.095 nan 8.360 nan 0.000 0.466 63 L N 0.502 121.737 121.223 0.021 0.000 2.027 63 L HA -0.117 4.223 4.340 0.001 0.000 0.206 63 L C 2.360 179.232 176.870 0.002 0.000 1.074 63 L CA 1.277 56.123 54.840 0.009 0.000 0.745 63 L CB -0.430 41.634 42.059 0.010 0.000 0.898 63 L HN 0.043 nan 8.230 nan 0.000 0.433 64 V N -0.401 119.531 119.914 0.029 0.000 2.453 64 V HA -0.246 3.874 4.120 0.001 0.000 0.247 64 V C 2.430 178.509 176.094 -0.026 0.000 1.048 64 V CA 1.803 64.118 62.300 0.024 0.000 1.049 64 V CB -0.388 31.508 31.823 0.123 0.000 0.672 64 V HN 0.388 nan 8.190 nan 0.000 0.457 65 I N 0.538 121.141 120.570 0.055 0.000 2.286 65 I HA -0.226 3.944 4.170 0.001 0.000 0.248 65 I C 2.646 178.722 176.117 -0.068 0.000 1.115 65 I CA 1.348 62.663 61.300 0.025 0.000 1.392 65 I CB -0.557 37.510 38.000 0.111 0.000 1.065 65 I HN 0.283 nan 8.210 nan 0.000 0.418 66 A N 0.976 123.769 122.820 -0.046 0.000 1.883 66 A HA -0.187 4.134 4.320 0.001 0.000 0.217 66 A C 2.349 179.876 177.584 -0.095 0.000 1.186 66 A CA 1.423 53.426 52.037 -0.056 0.000 0.624 66 A CB -0.876 18.103 19.000 -0.035 0.000 0.822 66 A HN 0.362 nan 8.150 nan 0.000 0.444 67 L N -0.430 120.726 121.223 -0.111 0.000 2.012 67 L HA -0.203 4.137 4.340 0.001 0.000 0.210 67 L C 2.616 179.363 176.870 -0.205 0.000 1.073 67 L CA 1.585 56.343 54.840 -0.137 0.000 0.748 67 L CB -0.489 41.493 42.059 -0.129 0.000 0.891 67 L HN 0.296 nan 8.230 nan 0.000 0.431 68 V N -0.173 119.551 119.914 -0.317 0.000 2.295 68 V HA -0.304 3.817 4.120 0.001 0.000 0.246 68 V C 2.387 178.293 176.094 -0.313 0.000 1.049 68 V CA 1.808 63.844 62.300 -0.440 0.000 1.024 68 V CB -0.525 30.796 31.823 -0.837 0.000 0.648 68 V HN 0.439 nan 8.190 nan 0.000 0.447 69 K N -0.480 119.788 120.400 -0.220 0.000 2.148 69 K HA -0.140 4.180 4.320 0.001 0.000 0.204 69 K C 2.185 178.704 176.600 -0.135 0.000 1.050 69 K CA 1.078 57.273 56.287 -0.152 0.000 0.942 69 K CB -0.128 32.317 32.500 -0.090 0.000 0.724 69 K HN 0.436 nan 8.250 nan 0.000 0.446 70 E N 0.724 120.848 120.200 -0.126 0.000 2.047 70 E HA -0.164 4.187 4.350 0.001 0.000 0.191 70 E C 2.053 178.582 176.600 -0.119 0.000 0.987 70 E CA 0.973 57.312 56.400 -0.101 0.000 0.799 70 E CB -0.057 29.593 29.700 -0.085 0.000 0.752 70 E HN 0.096 nan 8.360 nan 0.000 0.449 71 R N 1.287 121.694 120.500 -0.154 0.000 2.070 71 R HA -0.010 4.331 4.340 0.001 0.000 0.233 71 R C 2.316 178.498 176.300 -0.197 0.000 1.137 71 R CA 1.033 57.035 56.100 -0.162 0.000 0.945 71 R CB -0.827 29.361 30.300 -0.186 0.000 0.845 71 R HN 0.138 nan 8.270 nan 0.000 0.430 72 I N 0.445 120.845 120.570 -0.283 0.000 2.530 72 I HA -0.227 3.943 4.170 0.001 0.000 0.257 72 I C 1.660 177.664 176.117 -0.187 0.000 1.179 72 I CA 1.200 62.282 61.300 -0.364 0.000 1.440 72 I CB -0.235 37.477 38.000 -0.480 0.000 1.087 72 I HN 0.323 nan 8.210 nan 0.000 0.440 73 A N -0.495 122.250 122.820 -0.126 0.000 2.167 73 A HA -0.021 4.300 4.320 0.001 0.000 0.214 73 A C 1.080 178.636 177.584 -0.047 0.000 1.151 73 A CA 0.239 52.235 52.037 -0.068 0.000 0.735 73 A CB -0.099 18.866 19.000 -0.058 0.000 0.802 73 A HN 0.278 nan 8.150 nan 0.000 0.467 74 Q N 0.093 119.860 119.800 -0.055 0.000 2.421 74 Q HA 0.042 4.383 4.340 0.001 0.000 0.255 74 Q C 0.669 176.663 176.000 -0.010 0.000 1.013 74 Q CA 0.008 55.791 55.803 -0.032 0.000 0.895 74 Q CB 0.452 29.169 28.738 -0.035 0.000 1.271 74 Q HN 0.634 nan 8.270 nan 0.000 0.460 75 E N 1.284 121.484 120.200 -0.001 0.000 2.333 75 E HA -0.186 4.164 4.350 0.001 0.000 0.198 75 E C 0.437 177.051 176.600 0.023 0.000 1.007 75 E CA 0.944 57.351 56.400 0.012 0.000 0.845 75 E CB 0.376 30.081 29.700 0.009 0.000 0.766 75 E HN 0.582 nan 8.360 nan 0.000 0.507 76 D N -0.702 119.711 120.400 0.021 0.000 2.347 76 D HA -0.098 4.542 4.640 0.001 0.000 0.215 76 D C 1.260 177.602 176.300 0.070 0.000 0.976 76 D CA 0.192 54.213 54.000 0.035 0.000 0.884 76 D CB -0.642 40.172 40.800 0.025 0.000 0.915 76 D HN 0.120 nan 8.370 nan 0.000 0.526 77 C N 1.110 120.458 119.300 0.081 0.000 2.613 77 C HA 0.240 4.700 4.460 0.001 0.000 0.273 77 C C 2.037 177.162 174.990 0.225 0.000 1.304 77 C CA -0.382 58.751 59.018 0.190 0.000 1.702 77 C CB -1.214 26.577 27.740 0.085 0.000 1.792 77 C HN 0.336 nan 8.230 nan 0.000 0.588 78 R N 1.108 121.680 120.500 0.121 0.000 2.115 78 R HA 0.025 4.365 4.340 0.001 0.000 0.226 78 R C 0.976 177.326 176.300 0.083 0.000 1.100 78 R CA 1.320 57.480 56.100 0.098 0.000 0.980 78 R CB -0.714 29.620 30.300 0.058 0.000 0.875 78 R HN 0.230 nan 8.270 nan 0.000 0.445 79 N N 0.342 119.083 118.700 0.068 0.000 2.279 79 N HA 0.271 5.011 4.740 0.001 0.000 0.226 79 N C -0.425 175.081 175.510 -0.008 0.000 1.126 79 N CA 0.788 53.856 53.050 0.031 0.000 0.846 79 N CB 1.318 39.821 38.487 0.026 0.000 1.050 79 N HN 0.498 nan 8.380 nan 0.000 0.502 80 G N 0.323 109.114 108.800 -0.015 0.000 2.423 80 G HA2 0.190 4.151 3.960 0.001 0.000 0.684 80 G HA3 0.190 4.151 3.960 0.001 0.000 0.684 80 G C -1.302 173.557 174.900 -0.068 0.000 1.309 80 G CA -0.795 44.173 45.100 -0.220 0.000 0.950 80 G HN 0.150 nan 8.290 nan 0.000 0.587 81 F N -2.293 117.660 119.950 0.005 0.000 2.773 81 F HA 0.829 5.357 4.527 0.001 0.000 0.314 81 F C -1.311 174.485 175.800 -0.006 0.000 1.160 81 F CA -1.524 56.474 58.000 -0.003 0.000 0.920 81 F CB 1.444 40.442 39.000 -0.004 0.000 1.323 81 F HN 1.059 nan 8.300 nan 0.000 0.457 82 L N 2.586 123.960 121.223 0.251 0.000 2.343 82 L HA 0.674 5.015 4.340 0.001 0.000 0.278 82 L C -1.704 175.282 176.870 0.194 0.000 0.996 82 L CA -0.625 54.293 54.840 0.129 0.000 0.831 82 L CB 1.565 43.648 42.059 0.040 0.000 1.232 82 L HN 0.706 nan 8.230 nan 0.000 0.413 83 L N 4.726 126.073 121.223 0.206 0.000 2.261 83 L HA 0.373 4.714 4.340 0.001 0.000 0.289 83 L C -0.494 176.431 176.870 0.092 0.000 1.059 83 L CA -0.266 54.685 54.840 0.186 0.000 0.816 83 L CB 0.759 42.987 42.059 0.281 0.000 1.191 83 L HN 0.623 nan 8.230 nan 0.000 0.431 84 D N 3.475 123.912 120.400 0.061 0.000 2.473 84 D HA 0.434 5.075 4.640 0.001 0.000 0.226 84 D C 0.849 177.165 176.300 0.027 0.000 1.089 84 D CA 0.081 54.080 54.000 -0.001 0.000 0.883 84 D CB 1.007 41.792 40.800 -0.026 0.000 1.029 84 D HN 0.687 nan 8.370 nan 0.000 0.517 85 G N 2.947 111.764 108.800 0.029 0.000 2.130 85 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 85 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 85 G C -0.243 174.744 174.900 0.145 0.000 0.999 85 G CA -0.079 45.054 45.100 0.054 0.000 0.686 85 G HN 0.495 nan 8.290 nan 0.000 0.515 86 F N 1.529 121.477 119.950 -0.002 0.000 2.604 86 F HA 0.615 5.143 4.527 0.001 0.000 0.316 86 F C -2.335 173.482 175.800 0.028 0.000 1.136 86 F CA -1.848 56.159 58.000 0.011 0.000 0.989 86 F CB 2.370 41.372 39.000 0.002 0.000 1.258 86 F HN -0.028 nan 8.300 nan 0.000 0.451 87 P HA 0.195 nan 4.420 nan 0.000 0.271 87 P C -0.597 176.468 177.300 -0.393 0.000 1.233 87 P CA -0.006 62.506 63.100 -0.981 0.000 0.789 87 P CB 1.387 32.669 31.700 -0.697 0.000 0.951 88 R N -0.864 119.425 120.500 -0.352 0.000 2.521 88 R HA 0.209 4.550 4.340 0.001 0.000 0.289 88 R C 0.241 176.454 176.300 -0.145 0.000 0.936 88 R CA 0.513 56.526 56.100 -0.145 0.000 1.089 88 R CB 0.161 30.427 30.300 -0.057 0.000 1.348 88 R HN 0.734 nan 8.270 nan 0.000 0.536 89 T N -3.828 110.604 114.554 -0.203 0.000 2.787 89 T HA 0.328 4.678 4.350 0.001 0.000 0.297 89 T C 0.876 175.432 174.700 -0.239 0.000 1.221 89 T CA -0.865 61.133 62.100 -0.170 0.000 1.006 89 T CB 0.824 69.627 68.868 -0.108 0.000 1.328 89 T HN -0.214 nan 8.240 nan 0.000 0.509 90 I N 0.501 120.944 120.570 -0.211 0.000 2.233 90 I HA 0.054 4.225 4.170 0.001 0.000 0.243 90 I C -0.782 175.218 176.117 -0.194 0.000 1.093 90 I CA 0.296 61.440 61.300 -0.261 0.000 1.380 90 I CB -2.569 35.350 38.000 -0.134 0.000 1.067 90 I HN 0.488 nan 8.210 nan 0.000 0.413 91 P HA -0.223 nan 4.420 nan 0.000 0.217 91 P C 1.742 178.998 177.300 -0.075 0.000 1.162 91 P CA 1.798 64.858 63.100 -0.066 0.000 0.901 91 P CB -0.111 31.567 31.700 -0.037 0.000 0.793 92 Q N -1.252 118.475 119.800 -0.121 0.000 2.124 92 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 92 Q C 2.204 178.067 176.000 -0.228 0.000 0.977 92 Q CA 1.568 57.279 55.803 -0.153 0.000 0.850 92 Q CB -0.632 27.892 28.738 -0.357 0.000 0.901 92 Q HN 0.212 nan 8.270 nan 0.000 0.429 93 A N 1.206 123.832 122.820 -0.323 0.000 1.929 93 A HA -0.183 4.138 4.320 0.001 0.000 0.216 93 A C 1.587 179.086 177.584 -0.143 0.000 1.176 93 A CA 1.412 53.244 52.037 -0.343 0.000 0.628 93 A CB -0.228 18.211 19.000 -0.935 0.000 0.816 93 A HN 0.203 nan 8.150 nan 0.000 0.444 94 D N 0.399 120.741 120.400 -0.098 0.000 2.097 94 D HA -0.091 4.550 4.640 0.001 0.000 0.195 94 D C 2.255 178.592 176.300 0.062 0.000 0.989 94 D CA 1.592 55.617 54.000 0.042 0.000 0.827 94 D CB -0.467 40.352 40.800 0.032 0.000 0.966 94 D HN 0.398 nan 8.370 nan 0.000 0.456 95 A N 0.583 123.432 122.820 0.049 0.000 1.978 95 A HA -0.181 4.140 4.320 0.001 0.000 0.220 95 A C 2.245 179.898 177.584 0.115 0.000 1.170 95 A CA 1.431 53.517 52.037 0.081 0.000 0.636 95 A CB -0.560 18.498 19.000 0.097 0.000 0.810 95 A HN 0.185 nan 8.150 nan 0.000 0.448 96 M N -1.419 118.269 119.600 0.146 0.000 2.319 96 M HA -0.065 4.416 4.480 0.001 0.000 0.265 96 M C 2.159 178.555 176.300 0.159 0.000 1.068 96 M CA 1.441 56.851 55.300 0.184 0.000 1.118 96 M CB -0.101 32.647 32.600 0.247 0.000 1.395 96 M HN 0.421 nan 8.290 nan 0.000 0.435 97 K N 0.317 120.807 120.400 0.149 0.000 1.984 97 K HA -0.141 4.180 4.320 0.001 0.000 0.209 97 K C 1.853 178.511 176.600 0.097 0.000 1.046 97 K CA 1.176 57.545 56.287 0.136 0.000 0.934 97 K CB 0.114 32.705 32.500 0.153 0.000 0.717 97 K HN 0.096 nan 8.250 nan 0.000 0.438 98 E N 0.282 120.531 120.200 0.081 0.000 2.147 98 E HA -0.212 4.139 4.350 0.001 0.000 0.199 98 E C 1.698 178.334 176.600 0.060 0.000 1.005 98 E CA 1.405 57.841 56.400 0.061 0.000 0.810 98 E CB -0.277 29.454 29.700 0.052 0.000 0.736 98 E HN 0.416 nan 8.360 nan 0.000 0.460 99 A N -0.062 122.801 122.820 0.072 0.000 2.206 99 A HA 0.258 4.579 4.320 0.001 0.000 0.211 99 A C 1.632 179.260 177.584 0.073 0.000 1.158 99 A CA 1.029 53.106 52.037 0.067 0.000 0.761 99 A CB -0.285 18.758 19.000 0.072 0.000 0.801 99 A HN 0.278 nan 8.150 nan 0.000 0.473 100 G N -0.655 108.195 108.800 0.082 0.000 2.198 100 G HA2 -0.216 3.744 3.960 0.001 0.000 0.257 100 G HA3 -0.216 3.744 3.960 0.001 0.000 0.257 100 G C -0.043 174.919 174.900 0.103 0.000 1.042 100 G CA 0.308 45.457 45.100 0.081 0.000 0.791 100 G HN 0.524 nan 8.290 nan 0.000 0.502 101 I N 2.014 122.664 120.570 0.134 0.000 2.306 101 I HA 0.266 4.437 4.170 0.001 0.000 0.288 101 I C 0.098 176.323 176.117 0.180 0.000 1.036 101 I CA -0.927 60.482 61.300 0.181 0.000 1.221 101 I CB 0.662 38.796 38.000 0.224 0.000 1.385 101 I HN 0.344 nan 8.210 nan 0.000 0.472 102 N N 7.277 126.062 118.700 0.141 0.000 2.417 102 N HA 0.615 5.356 4.740 0.001 0.000 0.300 102 N C -0.690 174.867 175.510 0.078 0.000 1.102 102 N CA -0.537 52.583 53.050 0.117 0.000 0.886 102 N CB 2.672 41.204 38.487 0.075 0.000 1.203 102 N HN 0.302 nan 8.380 nan 0.000 0.496 103 V N -2.426 117.524 119.914 0.060 0.000 3.046 103 V HA 0.450 4.571 4.120 0.001 0.000 0.316 103 V C 0.258 176.322 176.094 -0.051 0.000 1.104 103 V CA -0.750 61.542 62.300 -0.013 0.000 1.006 103 V CB 2.048 33.862 31.823 -0.014 0.000 1.058 103 V HN 0.578 nan 8.190 nan 0.000 0.440 104 D N -0.367 119.984 120.400 -0.082 0.000 2.201 104 D HA 0.111 4.752 4.640 0.001 0.000 0.209 104 D C -0.455 175.623 176.300 -0.371 0.000 0.961 104 D CA 1.905 55.791 54.000 -0.190 0.000 0.861 104 D CB 0.276 40.996 40.800 -0.133 0.000 0.997 104 D HN 0.638 nan 8.370 nan 0.000 0.486 105 Y N -0.273 119.965 120.300 -0.105 0.000 2.477 105 Y HA 0.401 4.952 4.550 0.001 0.000 0.347 105 Y C -0.297 175.503 175.900 -0.166 0.000 0.981 105 Y CA -0.973 57.057 58.100 -0.117 0.000 1.033 105 Y CB 2.247 40.630 38.460 -0.129 0.000 1.245 105 Y HN -0.410 nan 8.280 nan 0.000 0.455 106 V N 4.963 124.847 119.914 -0.050 0.000 2.409 106 V HA 0.439 4.559 4.120 0.001 0.000 0.291 106 V C -0.551 175.367 176.094 -0.294 0.000 1.020 106 V CA -0.787 61.377 62.300 -0.226 0.000 0.848 106 V CB 1.319 32.961 31.823 -0.302 0.000 0.990 106 V HN 0.566 nan 8.190 nan 0.000 0.430 107 L N 4.519 125.641 121.223 -0.169 0.000 2.305 107 L HA 0.587 4.927 4.340 0.001 0.000 0.284 107 L C 0.088 176.971 176.870 0.021 0.000 1.013 107 L CA -0.294 54.491 54.840 -0.091 0.000 0.819 107 L CB 1.859 43.956 42.059 0.063 0.000 1.227 107 L HN 0.644 nan 8.230 nan 0.000 0.417 108 E N 3.099 123.283 120.200 -0.026 0.000 2.174 108 E HA 0.304 4.655 4.350 0.001 0.000 0.282 108 E C -1.373 175.388 176.600 0.269 0.000 0.992 108 E CA -0.773 55.718 56.400 0.151 0.000 0.803 108 E CB 1.014 30.806 29.700 0.153 0.000 1.090 108 E HN 0.277 nan 8.360 nan 0.000 0.396 109 F N 3.497 123.442 119.950 -0.009 0.000 2.377 109 F HA 0.161 4.689 4.527 0.001 0.000 0.360 109 F C 0.327 176.123 175.800 -0.007 0.000 1.147 109 F CA -0.985 57.004 58.000 -0.019 0.000 1.170 109 F CB 0.448 39.427 39.000 -0.036 0.000 1.339 109 F HN 0.392 nan 8.300 nan 0.000 0.552 110 D N 2.945 123.392 120.400 0.078 0.000 2.325 110 D HA 0.456 5.097 4.640 0.001 0.000 0.251 110 D C -0.983 175.334 176.300 0.028 0.000 1.196 110 D CA 0.174 54.213 54.000 0.066 0.000 0.866 110 D CB 0.907 41.739 40.800 0.054 0.000 1.101 110 D HN 0.199 nan 8.370 nan 0.000 0.476 111 V N 5.417 125.348 119.914 0.028 0.000 2.760 111 V HA 0.437 4.558 4.120 0.001 0.000 0.309 111 V C -2.089 174.014 176.094 0.015 0.000 1.077 111 V CA -1.627 60.674 62.300 0.002 0.000 0.910 111 V CB 2.142 33.960 31.823 -0.008 0.000 1.008 111 V HN 0.596 nan 8.190 nan 0.000 0.424 112 P HA 0.230 nan 4.420 nan 0.000 0.271 112 P C 0.104 177.425 177.300 0.035 0.000 1.218 112 P CA -0.180 62.939 63.100 0.032 0.000 0.780 112 P CB 0.635 32.346 31.700 0.017 0.000 0.901 113 D N 1.208 121.648 120.400 0.067 0.000 2.221 113 D HA -0.149 4.492 4.640 0.001 0.000 0.204 113 D C 1.285 177.615 176.300 0.050 0.000 0.982 113 D CA 1.325 55.371 54.000 0.076 0.000 0.857 113 D CB -0.102 40.775 40.800 0.128 0.000 0.934 113 D HN 0.479 nan 8.370 nan 0.000 0.475 114 E N -0.416 119.808 120.200 0.039 0.000 2.268 114 E HA -0.063 4.288 4.350 0.001 0.000 0.195 114 E C 1.619 178.236 176.600 0.029 0.000 0.995 114 E CA 0.234 56.654 56.400 0.033 0.000 0.836 114 E CB 0.005 29.720 29.700 0.025 0.000 0.763 114 E HN 0.170 nan 8.360 nan 0.000 0.491 115 L N 0.038 121.271 121.223 0.017 0.000 2.341 115 L HA -0.028 4.313 4.340 0.001 0.000 0.214 115 L C 1.592 178.479 176.870 0.028 0.000 1.115 115 L CA 0.589 55.434 54.840 0.009 0.000 0.820 115 L CB -0.228 41.812 42.059 -0.031 0.000 0.944 115 L HN 0.165 nan 8.230 nan 0.000 0.452 116 I N -0.787 119.799 120.570 0.027 0.000 2.069 116 I HA -0.285 3.886 4.170 0.001 0.000 0.237 116 I C 2.548 178.700 176.117 0.058 0.000 1.053 116 I CA 1.297 62.615 61.300 0.032 0.000 1.311 116 I CB -1.286 36.725 38.000 0.018 0.000 1.030 116 I HN -0.000 nan 8.210 nan 0.000 0.398 117 V N 1.274 121.224 119.914 0.059 0.000 2.278 117 V HA -0.311 3.810 4.120 0.001 0.000 0.251 117 V C 2.025 178.176 176.094 0.095 0.000 1.062 117 V CA 2.283 64.623 62.300 0.068 0.000 1.038 117 V CB -0.779 31.078 31.823 0.057 0.000 0.646 117 V HN 0.356 nan 8.190 nan 0.000 0.447 118 D N -1.137 119.335 120.400 0.119 0.000 2.312 118 D HA -0.055 4.586 4.640 0.001 0.000 0.211 118 D C 2.367 178.838 176.300 0.285 0.000 0.964 118 D CA 0.553 54.658 54.000 0.175 0.000 0.877 118 D CB -0.154 40.761 40.800 0.191 0.000 0.924 118 D HN 0.331 nan 8.370 nan 0.000 0.515 119 R N -0.194 120.453 120.500 0.245 0.000 2.073 119 R HA -0.010 4.331 4.340 0.001 0.000 0.229 119 R C 1.966 178.449 176.300 0.304 0.000 1.120 119 R CA 0.498 56.789 56.100 0.318 0.000 0.967 119 R CB -0.209 30.195 30.300 0.174 0.000 0.862 119 R HN 0.137 nan 8.270 nan 0.000 0.436 120 I N 0.565 121.236 120.570 0.169 0.000 2.264 120 I HA -0.258 3.912 4.170 0.001 0.000 0.248 120 I C 2.240 178.408 176.117 0.085 0.000 1.111 120 I CA 1.259 62.624 61.300 0.109 0.000 1.382 120 I CB -0.148 37.895 38.000 0.072 0.000 1.060 120 I HN 0.050 nan 8.210 nan 0.000 0.418 121 V N -2.066 117.902 119.914 0.090 0.000 2.809 121 V HA 0.103 4.223 4.120 0.001 0.000 0.256 121 V C 1.766 177.826 176.094 -0.058 0.000 1.080 121 V CA 1.576 63.892 62.300 0.027 0.000 1.102 121 V CB -1.088 30.757 31.823 0.036 0.000 0.705 121 V HN 0.376 nan 8.190 nan 0.000 0.475 122 G N 0.187 108.892 108.800 -0.157 0.000 3.519 122 G HA2 0.251 4.212 3.960 0.001 0.000 0.269 122 G HA3 0.251 4.212 3.960 0.001 0.000 0.269 122 G C 0.556 175.100 174.900 -0.593 0.000 1.028 122 G CA -0.412 44.359 45.100 -0.549 0.000 0.809 122 G HN 0.537 nan 8.290 nan 0.000 0.521 123 R N 1.009 121.388 120.500 -0.201 0.000 2.390 123 R HA 0.521 4.862 4.340 0.001 0.000 0.291 123 R C -0.459 175.835 176.300 -0.011 0.000 1.070 123 R CA -0.246 55.836 56.100 -0.030 0.000 1.014 123 R CB 0.469 30.818 30.300 0.081 0.000 1.007 123 R HN -0.056 nan 8.270 nan 0.000 0.466 124 R N 3.188 123.725 120.500 0.061 0.000 2.725 124 R HA 0.393 4.734 4.340 0.001 0.000 0.277 124 R C -1.147 175.280 176.300 0.212 0.000 0.987 124 R CA -0.859 55.299 56.100 0.097 0.000 0.901 124 R CB 1.927 32.264 30.300 0.062 0.000 1.207 124 R HN 0.547 nan 8.270 nan 0.000 0.463 125 V N -1.977 118.046 119.914 0.182 0.000 3.001 125 V HA 0.483 4.604 4.120 0.001 0.000 0.314 125 V C -0.174 176.083 176.094 0.272 0.000 1.099 125 V CA -0.908 61.521 62.300 0.215 0.000 0.989 125 V CB 2.397 34.284 31.823 0.106 0.000 1.040 125 V HN 0.830 nan 8.190 nan 0.000 0.434 126 H N 2.416 121.592 119.070 0.177 0.000 2.724 126 H HA 0.561 5.117 4.556 0.001 0.000 0.278 126 H C 1.029 176.399 175.328 0.069 0.000 1.159 126 H CA -0.003 56.124 56.048 0.131 0.000 1.254 126 H CB 1.726 31.590 29.762 0.171 0.000 1.412 126 H HN 1.029 nan 8.280 nan 0.000 0.488 127 A N 6.084 128.842 122.820 -0.103 0.000 1.933 127 A HA -0.062 4.259 4.320 0.001 0.000 0.218 127 A C -0.467 176.976 177.584 -0.235 0.000 1.175 127 A CA 0.569 52.531 52.037 -0.125 0.000 0.628 127 A CB -1.000 17.957 19.000 -0.073 0.000 0.814 127 A HN 0.589 nan 8.150 nan 0.000 0.444 128 P HA -0.069 nan 4.420 nan 0.000 0.225 128 P C 1.116 178.272 177.300 -0.241 0.000 1.148 128 P CA 1.756 64.653 63.100 -0.338 0.000 0.779 128 P CB 0.118 31.594 31.700 -0.374 0.000 0.780 129 S N -4.050 111.515 115.700 -0.227 0.000 2.728 129 S HA 0.391 4.862 4.470 0.001 0.000 0.257 129 S C 1.449 176.049 174.600 0.001 0.000 1.060 129 S CA 0.320 58.503 58.200 -0.029 0.000 1.126 129 S CB -0.421 62.860 63.200 0.135 0.000 1.099 129 S HN 0.196 nan 8.310 nan 0.000 0.617 130 G N 1.955 110.747 108.800 -0.013 0.000 2.160 130 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 130 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 130 G C -0.055 174.849 174.900 0.007 0.000 1.008 130 G CA -0.033 45.067 45.100 -0.000 0.000 0.724 130 G HN 0.583 nan 8.290 nan 0.000 0.514 131 R N -0.571 119.960 120.500 0.050 0.000 2.308 131 R HA 0.552 4.893 4.340 0.001 0.000 0.305 131 R C -0.221 175.992 176.300 -0.145 0.000 1.053 131 R CA -0.219 55.844 56.100 -0.061 0.000 0.957 131 R CB 1.961 32.255 30.300 -0.010 0.000 1.022 131 R HN 0.300 nan 8.270 nan 0.000 0.461 132 V N 5.111 124.838 119.914 -0.312 0.000 2.656 132 V HA 0.516 4.636 4.120 0.001 0.000 0.307 132 V C -1.576 174.275 176.094 -0.404 0.000 1.051 132 V CA -0.569 61.595 62.300 -0.226 0.000 0.893 132 V CB 1.402 33.193 31.823 -0.055 0.000 0.999 132 V HN 0.641 nan 8.190 nan 0.000 0.426 133 Y N 4.531 124.874 120.300 0.071 0.000 2.598 133 Y HA 0.675 5.226 4.550 0.001 0.000 0.340 133 Y C -0.032 175.922 175.900 0.090 0.000 1.038 133 Y CA -0.790 57.353 58.100 0.072 0.000 1.100 133 Y CB 1.710 40.189 38.460 0.032 0.000 1.281 133 Y HN 0.699 nan 8.280 nan 0.000 0.488 134 H N 1.149 120.344 119.070 0.209 0.000 2.840 134 H HA 0.242 4.798 4.556 0.001 0.000 0.340 134 H C 0.495 175.835 175.328 0.020 0.000 1.004 134 H CA -0.428 55.681 56.048 0.102 0.000 1.288 134 H CB 2.244 32.092 29.762 0.143 0.000 1.607 134 H HN 0.669 nan 8.280 nan 0.000 0.522 135 V N 2.760 122.494 119.914 -0.300 0.000 2.794 135 V HA -0.184 3.936 4.120 0.001 0.000 0.260 135 V C 1.327 177.367 176.094 -0.090 0.000 1.103 135 V CA 1.752 63.953 62.300 -0.166 0.000 1.125 135 V CB -0.391 31.307 31.823 -0.207 0.000 0.702 135 V HN 0.549 nan 8.190 nan 0.000 0.494 136 K N -0.930 119.442 120.400 -0.047 0.000 2.273 136 K HA 0.330 4.650 4.320 0.001 0.000 0.206 136 K C 1.673 178.268 176.600 -0.008 0.000 1.072 136 K CA 0.742 56.940 56.287 -0.148 0.000 0.953 136 K CB -0.043 32.130 32.500 -0.545 0.000 1.043 136 K HN 0.466 nan 8.250 nan 0.000 0.477 137 F N 0.875 120.970 119.950 0.241 0.000 2.754 137 F HA 0.197 4.724 4.527 0.001 0.000 0.297 137 F C 0.602 176.455 175.800 0.089 0.000 1.122 137 F CA 0.165 58.196 58.000 0.051 0.000 1.400 137 F CB 0.050 38.955 39.000 -0.158 0.000 1.117 137 F HN 0.054 nan 8.300 nan 0.000 0.587 138 N N 0.019 118.894 118.700 0.291 0.000 2.968 138 N HA 0.094 4.835 4.740 0.001 0.000 0.192 138 N C -3.145 172.514 175.510 0.248 0.000 1.357 138 N CA -0.770 52.416 53.050 0.226 0.000 1.069 138 N CB 0.914 39.525 38.487 0.206 0.000 1.596 138 N HN -0.201 nan 8.380 nan 0.000 0.588 139 P HA 0.261 nan 4.420 nan 0.000 0.274 139 P C -2.464 174.908 177.300 0.122 0.000 1.231 139 P CA -0.763 62.410 63.100 0.120 0.000 0.790 139 P CB 0.192 31.918 31.700 0.044 0.000 0.951 140 P HA 0.088 nan 4.420 nan 0.000 0.271 140 P C 0.269 177.528 177.300 -0.069 0.000 1.244 140 P CA 0.009 62.989 63.100 -0.201 0.000 0.793 140 P CB 0.977 32.323 31.700 -0.591 0.000 0.984 141 K N -0.502 119.874 120.400 -0.040 0.000 2.296 141 K HA 0.098 4.418 4.320 0.001 0.000 0.200 141 K C 0.222 176.796 176.600 -0.044 0.000 1.048 141 K CA 0.688 56.963 56.287 -0.020 0.000 0.966 141 K CB 0.100 32.598 32.500 -0.003 0.000 0.754 141 K HN 0.234 nan 8.250 nan 0.000 0.466 142 V N 1.558 121.426 119.914 -0.076 0.000 2.531 142 V HA 0.123 4.243 4.120 0.001 0.000 0.301 142 V C -0.440 175.589 176.094 -0.108 0.000 1.034 142 V CA -1.179 61.076 62.300 -0.075 0.000 0.865 142 V CB 1.627 33.410 31.823 -0.067 0.000 0.995 142 V HN 0.120 nan 8.190 nan 0.000 0.424 143 E N 2.926 123.072 120.200 -0.089 0.000 2.558 143 E HA 0.287 4.638 4.350 0.001 0.000 0.255 143 E C 1.269 177.797 176.600 -0.119 0.000 0.968 143 E CA 1.276 57.615 56.400 -0.102 0.000 0.939 143 E CB 0.264 29.921 29.700 -0.072 0.000 0.921 143 E HN 1.144 nan 8.360 nan 0.000 0.477 144 G N 3.726 112.432 108.800 -0.156 0.000 2.179 144 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 144 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 144 G C -0.219 174.584 174.900 -0.160 0.000 0.977 144 G CA 0.365 45.380 45.100 -0.141 0.000 0.641 144 G HN 0.447 nan 8.290 nan 0.000 0.533 145 K N 0.349 120.622 120.400 -0.213 0.000 2.385 145 K HA 0.500 4.821 4.320 0.001 0.000 0.248 145 K C -0.829 175.598 176.600 -0.288 0.000 0.955 145 K CA -0.955 55.220 56.287 -0.187 0.000 0.816 145 K CB 1.842 34.264 32.500 -0.131 0.000 1.250 145 K HN 0.167 nan 8.250 nan 0.000 0.434 146 D N 0.698 120.950 120.400 -0.245 0.000 2.389 146 D HA 0.022 4.663 4.640 0.001 0.000 0.247 146 D C 0.408 176.625 176.300 -0.140 0.000 1.128 146 D CA 0.238 54.099 54.000 -0.232 0.000 0.884 146 D CB 0.811 41.315 40.800 -0.494 0.000 1.194 146 D HN 0.279 nan 8.370 nan 0.000 0.441 147 D N 2.300 122.696 120.400 -0.007 0.000 2.117 147 D HA -0.124 4.517 4.640 0.001 0.000 0.197 147 D C 1.849 178.148 176.300 -0.002 0.000 0.987 147 D CA 0.901 54.912 54.000 0.018 0.000 0.829 147 D CB 0.096 40.964 40.800 0.112 0.000 0.961 147 D HN 0.246 nan 8.370 nan 0.000 0.460 148 V N 0.304 120.213 119.914 -0.008 0.000 2.379 148 V HA -0.092 4.028 4.120 0.001 0.000 0.243 148 V C 2.331 178.402 176.094 -0.038 0.000 1.035 148 V CA 1.955 64.248 62.300 -0.012 0.000 1.035 148 V CB -0.318 31.512 31.823 0.012 0.000 0.673 148 V HN 0.343 nan 8.190 nan 0.000 0.457 149 T N -2.942 111.555 114.554 -0.094 0.000 3.054 149 T HA 0.304 4.655 4.350 0.001 0.000 0.255 149 T C 1.543 176.203 174.700 -0.068 0.000 1.035 149 T CA 0.809 62.872 62.100 -0.062 0.000 0.941 149 T CB 0.642 69.493 68.868 -0.029 0.000 1.026 149 T HN 0.880 nan 8.240 nan 0.000 0.533 150 G N 1.257 110.000 108.800 -0.096 0.000 2.180 150 G HA2 -0.277 3.683 3.960 0.001 0.000 0.263 150 G HA3 -0.277 3.683 3.960 0.001 0.000 0.263 150 G C -0.158 174.700 174.900 -0.070 0.000 0.989 150 G CA 0.507 45.560 45.100 -0.078 0.000 0.692 150 G HN 0.681 nan 8.290 nan 0.000 0.526 151 E N -0.032 120.118 120.200 -0.084 0.000 2.374 151 E HA 0.457 4.808 4.350 0.001 0.000 0.260 151 E C 0.454 177.047 176.600 -0.012 0.000 1.101 151 E CA -0.545 55.851 56.400 -0.006 0.000 0.907 151 E CB 0.541 30.311 29.700 0.116 0.000 1.014 151 E HN 0.333 nan 8.360 nan 0.000 0.427 152 E N 1.427 121.638 120.200 0.019 0.000 2.384 152 E HA 0.056 4.407 4.350 0.001 0.000 0.266 152 E C -0.993 175.633 176.600 0.043 0.000 1.012 152 E CA 0.073 56.477 56.400 0.006 0.000 0.901 152 E CB 0.429 30.134 29.700 0.008 0.000 0.967 152 E HN 0.284 nan 8.360 nan 0.000 0.435 153 L N 3.746 124.970 121.223 0.001 0.000 2.334 153 L HA 0.430 4.771 4.340 0.001 0.000 0.277 153 L C 0.450 177.339 176.870 0.033 0.000 1.075 153 L CA -0.613 54.248 54.840 0.034 0.000 0.804 153 L CB 1.357 43.388 42.059 -0.048 0.000 1.174 153 L HN 0.694 nan 8.230 nan 0.000 0.438 154 T N -2.200 112.390 114.554 0.059 0.000 2.927 154 T HA 0.587 4.938 4.350 0.001 0.000 0.286 154 T C -0.080 174.640 174.700 0.033 0.000 1.040 154 T CA -0.786 61.336 62.100 0.035 0.000 1.010 154 T CB 1.781 70.669 68.868 0.034 0.000 1.177 154 T HN 0.605 nan 8.240 nan 0.000 0.546 155 T N -0.433 114.132 114.554 0.018 0.000 2.928 155 T HA 0.537 4.887 4.350 0.001 0.000 0.284 155 T C 0.006 174.717 174.700 0.019 0.000 1.008 155 T CA -1.163 60.946 62.100 0.016 0.000 1.057 155 T CB 0.687 69.557 68.868 0.003 0.000 1.018 155 T HN 0.596 nan 8.240 nan 0.000 0.493 156 R N 1.788 122.301 120.500 0.021 0.000 2.438 156 R HA 0.189 4.530 4.340 0.001 0.000 0.287 156 R C 0.809 177.118 176.300 0.014 0.000 1.077 156 R CA -0.652 55.459 56.100 0.018 0.000 1.034 156 R CB 0.800 31.112 30.300 0.021 0.000 0.993 156 R HN 0.651 nan 8.270 nan 0.000 0.459 157 K N 1.489 121.896 120.400 0.011 0.000 2.127 157 K HA -0.189 4.132 4.320 0.001 0.000 0.208 157 K C 1.146 177.753 176.600 0.012 0.000 1.047 157 K CA 1.895 58.188 56.287 0.010 0.000 0.927 157 K CB -0.138 32.367 32.500 0.007 0.000 0.716 157 K HN 0.644 nan 8.250 nan 0.000 0.450 158 D N -0.290 120.118 120.400 0.014 0.000 2.325 158 D HA -0.047 4.594 4.640 0.001 0.000 0.225 158 D C -0.506 175.805 176.300 0.019 0.000 1.096 158 D CA 0.115 54.125 54.000 0.016 0.000 0.844 158 D CB -0.095 40.715 40.800 0.016 0.000 0.925 158 D HN -0.057 nan 8.370 nan 0.000 0.513 159 D N 1.171 121.583 120.400 0.020 0.000 2.896 159 D HA 0.190 4.831 4.640 0.001 0.000 0.240 159 D C -0.361 175.953 176.300 0.023 0.000 1.193 159 D CA -0.038 53.977 54.000 0.024 0.000 0.983 159 D CB 0.130 40.946 40.800 0.026 0.000 1.074 159 D HN 0.215 nan 8.370 nan 0.000 0.496 160 Q N -0.295 119.518 119.800 0.022 0.000 2.348 160 Q HA 0.257 4.598 4.340 0.001 0.000 0.271 160 Q C 1.119 177.135 176.000 0.026 0.000 1.067 160 Q CA -0.661 55.155 55.803 0.022 0.000 0.839 160 Q CB 2.364 31.113 28.738 0.018 0.000 1.354 160 Q HN 0.055 nan 8.270 nan 0.000 0.447 161 E N 1.034 121.250 120.200 0.027 0.000 2.049 161 E HA -0.291 4.060 4.350 0.001 0.000 0.198 161 E C 0.843 177.461 176.600 0.030 0.000 1.007 161 E CA 1.677 58.095 56.400 0.030 0.000 0.809 161 E CB 0.325 30.041 29.700 0.028 0.000 0.749 161 E HN 0.546 nan 8.360 nan 0.000 0.450 162 E N -0.265 119.951 120.200 0.026 0.000 2.152 162 E HA -0.091 4.260 4.350 0.001 0.000 0.192 162 E C 2.182 178.799 176.600 0.028 0.000 0.983 162 E CA 1.290 57.706 56.400 0.027 0.000 0.818 162 E CB -0.383 29.331 29.700 0.023 0.000 0.758 162 E HN 0.319 nan 8.360 nan 0.000 0.467 163 T N 0.914 115.483 114.554 0.026 0.000 2.833 163 T HA -0.070 4.281 4.350 0.001 0.000 0.269 163 T C 2.046 176.764 174.700 0.030 0.000 1.054 163 T CA 0.948 63.064 62.100 0.026 0.000 1.135 163 T CB -0.060 68.822 68.868 0.023 0.000 0.869 163 T HN -0.015 nan 8.240 nan 0.000 0.466 164 V N 0.988 120.921 119.914 0.031 0.000 2.788 164 V HA 0.001 4.121 4.120 0.001 0.000 0.251 164 V C 2.517 178.635 176.094 0.041 0.000 1.068 164 V CA 1.097 63.417 62.300 0.032 0.000 1.090 164 V CB -0.474 31.368 31.823 0.032 0.000 0.710 164 V HN 0.346 nan 8.190 nan 0.000 0.467 165 R N 0.317 120.844 120.500 0.044 0.000 2.075 165 R HA -0.117 4.223 4.340 0.001 0.000 0.232 165 R C 2.357 178.694 176.300 0.062 0.000 1.126 165 R CA 1.316 57.449 56.100 0.055 0.000 0.963 165 R CB -0.217 30.111 30.300 0.047 0.000 0.858 165 R HN 0.484 nan 8.270 nan 0.000 0.435 166 K N 0.076 120.507 120.400 0.051 0.000 2.097 166 K HA -0.068 4.253 4.320 0.001 0.000 0.205 166 K C 2.142 178.777 176.600 0.060 0.000 1.050 166 K CA 0.948 57.267 56.287 0.052 0.000 0.938 166 K CB -0.045 32.479 32.500 0.040 0.000 0.718 166 K HN 0.096 nan 8.250 nan 0.000 0.442 167 R N 0.853 121.384 120.500 0.053 0.000 2.096 167 R HA -0.061 4.280 4.340 0.001 0.000 0.235 167 R C 2.328 178.676 176.300 0.080 0.000 1.127 167 R CA 0.887 57.020 56.100 0.056 0.000 0.968 167 R CB -0.405 29.917 30.300 0.035 0.000 0.861 167 R HN 0.248 nan 8.270 nan 0.000 0.440 168 L N 0.667 121.938 121.223 0.081 0.000 2.046 168 L HA -0.161 4.179 4.340 0.001 0.000 0.208 168 L C 2.338 179.324 176.870 0.194 0.000 1.077 168 L CA 1.273 56.182 54.840 0.116 0.000 0.747 168 L CB -0.265 41.872 42.059 0.130 0.000 0.896 168 L HN 0.036 nan 8.230 nan 0.000 0.432 169 V N -0.274 119.743 119.914 0.172 0.000 2.295 169 V HA -0.267 3.854 4.120 0.001 0.000 0.246 169 V C 2.443 178.614 176.094 0.128 0.000 1.049 169 V CA 1.676 64.079 62.300 0.172 0.000 1.024 169 V CB -0.497 31.390 31.823 0.106 0.000 0.648 169 V HN 0.456 nan 8.190 nan 0.000 0.447 170 E N -0.729 119.525 120.200 0.090 0.000 2.153 170 E HA -0.239 4.112 4.350 0.001 0.000 0.194 170 E C 2.085 178.707 176.600 0.037 0.000 0.988 170 E CA 1.524 57.957 56.400 0.055 0.000 0.811 170 E CB -0.255 29.475 29.700 0.050 0.000 0.746 170 E HN 0.786 nan 8.360 nan 0.000 0.466 171 Y N 1.216 121.481 120.300 -0.059 0.000 2.200 171 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 171 Y C 2.277 178.082 175.900 -0.159 0.000 1.137 171 Y CA 1.694 59.714 58.100 -0.133 0.000 1.163 171 Y CB -0.175 38.155 38.460 -0.216 0.000 0.988 171 Y HN 0.093 nan 8.280 nan 0.000 0.518 172 H N -0.012 119.039 119.070 -0.032 0.000 2.395 172 H HA -0.072 4.485 4.556 0.002 0.000 0.299 172 H C 2.031 177.289 175.328 -0.117 0.000 1.070 172 H CA 1.852 57.845 56.048 -0.091 0.000 1.356 172 H CB -0.079 29.709 29.762 0.043 0.000 1.401 172 H HN 0.557 nan 8.280 nan 0.000 0.524 173 Q N -0.806 119.014 119.800 0.033 0.000 2.123 173 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 173 Q C 1.620 177.585 176.000 -0.060 0.000 0.966 173 Q CA 1.023 56.824 55.803 -0.003 0.000 0.845 173 Q CB 0.338 29.084 28.738 0.012 0.000 0.907 173 Q HN 0.301 nan 8.270 nan 0.000 0.439 174 M N -1.623 117.914 119.600 -0.104 0.000 2.564 174 M HA 0.132 4.612 4.480 0.001 0.000 0.254 174 M C 1.595 177.797 176.300 -0.164 0.000 1.299 174 M CA 0.892 56.127 55.300 -0.107 0.000 1.143 174 M CB -0.156 32.400 32.600 -0.073 0.000 1.427 174 M HN 0.017 nan 8.290 nan 0.000 0.538 175 T N 0.991 115.379 114.554 -0.275 0.000 3.021 175 T HA 0.228 4.579 4.350 0.001 0.000 0.245 175 T C 1.961 176.440 174.700 -0.367 0.000 1.028 175 T CA 1.068 62.987 62.100 -0.302 0.000 1.139 175 T CB -0.139 68.563 68.868 -0.276 0.000 0.884 175 T HN 0.331 nan 8.240 nan 0.000 0.457 176 A N 2.366 124.796 122.820 -0.649 0.000 2.032 176 A HA -0.033 4.288 4.320 0.001 0.000 0.221 176 A C -0.134 177.368 177.584 -0.135 0.000 1.165 176 A CA 1.205 52.985 52.037 -0.428 0.000 0.645 176 A CB -1.605 17.156 19.000 -0.398 0.000 0.807 176 A HN 0.363 nan 8.150 nan 0.000 0.453 177 P HA -0.082 nan 4.420 nan 0.000 0.226 177 P C 1.062 178.358 177.300 -0.008 0.000 1.146 177 P CA 0.671 63.743 63.100 -0.046 0.000 0.773 177 P CB -0.069 31.597 31.700 -0.056 0.000 0.772 178 L N -1.848 119.371 121.223 -0.006 0.000 2.418 178 L HA -0.016 4.325 4.340 0.001 0.000 0.218 178 L C 2.104 179.118 176.870 0.240 0.000 1.125 178 L CA 0.540 55.421 54.840 0.069 0.000 0.835 178 L CB -0.425 41.672 42.059 0.063 0.000 0.953 178 L HN -0.033 nan 8.230 nan 0.000 0.454 179 I N -0.186 120.495 120.570 0.185 0.000 2.179 179 I HA -0.209 3.962 4.170 0.001 0.000 0.242 179 I C 2.607 178.759 176.117 0.058 0.000 1.088 179 I CA 1.537 62.968 61.300 0.218 0.000 1.357 179 I CB -0.763 37.344 38.000 0.179 0.000 1.051 179 I HN 0.255 nan 8.210 nan 0.000 0.409 180 G N -0.198 108.619 108.800 0.029 0.000 2.418 180 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 180 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 180 G C 1.615 176.502 174.900 -0.023 0.000 1.158 180 G CA 0.726 45.811 45.100 -0.025 0.000 0.771 180 G HN 0.329 nan 8.290 nan 0.000 0.545 181 Y N 0.557 120.785 120.300 -0.121 0.000 2.030 181 Y HA -0.243 4.308 4.550 0.001 0.000 0.274 181 Y C 2.585 178.339 175.900 -0.244 0.000 1.153 181 Y CA 1.997 59.960 58.100 -0.228 0.000 1.115 181 Y CB -0.368 37.872 38.460 -0.367 0.000 0.969 181 Y HN 0.249 nan 8.280 nan 0.000 0.488 182 Y N -0.752 119.728 120.300 0.300 0.000 2.457 182 Y HA -0.092 4.459 4.550 0.001 0.000 0.292 182 Y C 2.669 178.596 175.900 0.045 0.000 1.125 182 Y CA 1.115 59.364 58.100 0.248 0.000 1.254 182 Y CB -0.554 38.169 38.460 0.439 0.000 1.012 182 Y HN 0.080 nan 8.280 nan 0.000 0.555 183 S N 0.055 115.673 115.700 -0.136 0.000 2.348 183 S HA -0.189 4.281 4.470 0.001 0.000 0.221 183 S C 1.970 176.489 174.600 -0.136 0.000 1.033 183 S CA 1.287 59.275 58.200 -0.353 0.000 1.010 183 S CB -0.194 62.749 63.200 -0.429 0.000 0.891 183 S HN 0.407 nan 8.310 nan 0.000 0.442 184 K N 0.858 121.176 120.400 -0.136 0.000 2.113 184 K HA -0.121 4.200 4.320 0.001 0.000 0.208 184 K C 2.087 178.612 176.600 -0.126 0.000 1.047 184 K CA 1.115 57.316 56.287 -0.143 0.000 0.928 184 K CB -0.136 32.241 32.500 -0.205 0.000 0.716 184 K HN 0.263 nan 8.250 nan 0.000 0.446 185 E N 0.410 120.546 120.200 -0.106 0.000 2.077 185 E HA -0.171 4.179 4.350 0.001 0.000 0.193 185 E C 1.998 178.621 176.600 0.038 0.000 0.989 185 E CA 1.231 57.616 56.400 -0.025 0.000 0.800 185 E CB -0.184 29.594 29.700 0.129 0.000 0.746 185 E HN 0.327 nan 8.360 nan 0.000 0.452 186 A N 1.256 124.123 122.820 0.080 0.000 1.930 186 A HA -0.174 4.147 4.320 0.001 0.000 0.217 186 A C 2.012 179.609 177.584 0.022 0.000 1.175 186 A CA 1.307 53.391 52.037 0.078 0.000 0.627 186 A CB -0.363 18.720 19.000 0.138 0.000 0.815 186 A HN 0.195 nan 8.150 nan 0.000 0.443 187 E N -0.248 119.946 120.200 -0.009 0.000 2.150 187 E HA -0.062 4.289 4.350 0.001 0.000 0.193 187 E C 2.094 178.679 176.600 -0.025 0.000 0.985 187 E CA 0.814 57.200 56.400 -0.023 0.000 0.814 187 E CB -0.217 29.457 29.700 -0.043 0.000 0.752 187 E HN 0.615 nan 8.360 nan 0.000 0.466 188 A N 0.173 122.974 122.820 -0.032 0.000 2.119 188 A HA 0.138 4.458 4.320 0.001 0.000 0.217 188 A C 1.847 179.419 177.584 -0.020 0.000 1.153 188 A CA 1.101 53.118 52.037 -0.033 0.000 0.692 188 A CB -0.244 18.727 19.000 -0.048 0.000 0.799 188 A HN 0.364 nan 8.150 nan 0.000 0.458 189 G N -0.978 107.815 108.800 -0.012 0.000 2.159 189 G HA2 -0.233 3.727 3.960 0.001 0.000 0.227 189 G HA3 -0.233 3.727 3.960 0.001 0.000 0.227 189 G C 0.566 175.461 174.900 -0.008 0.000 0.986 189 G CA 0.441 45.535 45.100 -0.011 0.000 0.651 189 G HN 0.436 nan 8.290 nan 0.000 0.523 190 N N -0.162 118.541 118.700 0.005 0.000 2.416 190 N HA 0.176 4.917 4.740 0.001 0.000 0.177 190 N C 0.822 176.344 175.510 0.020 0.000 1.036 190 N CA 1.525 54.585 53.050 0.017 0.000 0.901 190 N CB 0.449 38.955 38.487 0.032 0.000 0.976 190 N HN 0.566 nan 8.380 nan 0.000 0.444 191 T N -0.587 113.980 114.554 0.022 0.000 2.769 191 T HA 0.302 4.653 4.350 0.001 0.000 0.306 191 T C -1.646 173.038 174.700 -0.026 0.000 1.400 191 T CA -0.727 61.367 62.100 -0.010 0.000 1.007 191 T CB 1.300 70.209 68.868 0.069 0.000 1.392 191 T HN -0.235 nan 8.240 nan 0.000 0.500 192 K N 1.704 122.028 120.400 -0.128 0.000 2.183 192 K HA 0.461 4.782 4.320 0.001 0.000 0.274 192 K C -1.528 175.100 176.600 0.046 0.000 1.009 192 K CA -0.561 55.669 56.287 -0.094 0.000 0.888 192 K CB 1.094 33.385 32.500 -0.348 0.000 1.078 192 K HN 0.505 nan 8.250 nan 0.000 0.459 193 Y N 1.545 121.867 120.300 0.038 0.000 2.335 193 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 193 Y C -1.030 174.924 175.900 0.089 0.000 0.977 193 Y CA -0.571 57.575 58.100 0.077 0.000 1.114 193 Y CB 1.423 39.933 38.460 0.083 0.000 1.182 193 Y HN 0.659 nan 8.280 nan 0.000 0.463 194 A N 6.292 128.957 122.820 -0.258 0.000 2.449 194 A HA 0.598 4.919 4.320 0.001 0.000 0.302 194 A C -1.628 175.871 177.584 -0.142 0.000 1.048 194 A CA -1.049 50.950 52.037 -0.065 0.000 0.708 194 A CB 1.521 20.516 19.000 -0.008 0.000 1.274 194 A HN 0.687 nan 8.150 nan 0.000 0.410 195 K N 1.161 121.558 120.400 -0.005 0.000 2.182 195 K HA 0.658 4.979 4.320 0.001 0.000 0.262 195 K C -0.811 175.748 176.600 -0.067 0.000 0.957 195 K CA -0.480 55.810 56.287 0.005 0.000 0.842 195 K CB 1.518 34.081 32.500 0.105 0.000 1.099 195 K HN 0.904 nan 8.250 nan 0.000 0.438 196 V N 0.286 120.108 119.914 -0.153 0.000 2.735 196 V HA 0.392 4.513 4.120 0.001 0.000 0.310 196 V C -0.819 175.139 176.094 -0.228 0.000 1.061 196 V CA -0.997 61.158 62.300 -0.241 0.000 0.913 196 V CB 1.738 33.295 31.823 -0.443 0.000 1.005 196 V HN 0.802 nan 8.190 nan 0.000 0.428 197 D N 3.492 123.786 120.400 -0.177 0.000 2.374 197 D HA 0.332 4.973 4.640 0.001 0.000 0.240 197 D C 1.303 177.498 176.300 -0.175 0.000 1.229 197 D CA 0.637 54.555 54.000 -0.137 0.000 0.895 197 D CB 1.088 41.830 40.800 -0.097 0.000 1.046 197 D HN 0.894 nan 8.370 nan 0.000 0.498 198 G N 2.532 111.235 108.800 -0.161 0.000 2.708 198 G HA2 -0.193 3.768 3.960 0.001 0.000 0.210 198 G HA3 -0.193 3.768 3.960 0.001 0.000 0.210 198 G C 1.321 176.159 174.900 -0.104 0.000 1.141 198 G CA 1.043 46.067 45.100 -0.127 0.000 0.788 198 G HN 0.579 nan 8.290 nan 0.000 0.531 199 T N -2.003 112.486 114.554 -0.109 0.000 3.081 199 T HA 0.235 4.585 4.350 0.001 0.000 0.255 199 T C 1.146 175.759 174.700 -0.145 0.000 1.113 199 T CA -0.104 61.918 62.100 -0.130 0.000 1.082 199 T CB 0.191 68.995 68.868 -0.106 0.000 0.939 199 T HN 0.158 nan 8.240 nan 0.000 0.506 200 K N 2.190 122.513 120.400 -0.128 0.000 2.286 200 K HA 0.257 4.578 4.320 0.001 0.000 0.256 200 K C -2.525 173.998 176.600 -0.128 0.000 0.999 200 K CA -1.592 54.623 56.287 -0.120 0.000 0.908 200 K CB -0.144 32.287 32.500 -0.114 0.000 0.981 200 K HN 0.134 nan 8.250 nan 0.000 0.500 201 P HA -0.088 nan 4.420 nan 0.000 0.267 201 P C 0.828 178.077 177.300 -0.085 0.000 1.200 201 P CA -0.069 62.975 63.100 -0.093 0.000 0.772 201 P CB 0.526 32.187 31.700 -0.066 0.000 0.855 202 V N 2.837 122.715 119.914 -0.059 0.000 2.250 202 V HA -0.356 3.765 4.120 0.001 0.000 0.250 202 V C 2.318 178.359 176.094 -0.089 0.000 1.060 202 V CA 2.849 65.118 62.300 -0.051 0.000 1.030 202 V CB -1.622 30.198 31.823 -0.005 0.000 0.643 202 V HN 0.726 nan 8.190 nan 0.000 0.445 203 A N -1.111 121.660 122.820 -0.082 0.000 1.978 203 A HA -0.251 4.070 4.320 0.001 0.000 0.220 203 A C 2.183 179.687 177.584 -0.133 0.000 1.170 203 A CA 1.943 53.914 52.037 -0.111 0.000 0.636 203 A CB -0.448 18.508 19.000 -0.073 0.000 0.810 203 A HN 0.673 nan 8.150 nan 0.000 0.448 204 E N -0.470 119.663 120.200 -0.110 0.000 2.072 204 E HA -0.085 4.265 4.350 0.001 0.000 0.190 204 E C 2.010 178.527 176.600 -0.139 0.000 0.982 204 E CA 1.152 57.485 56.400 -0.111 0.000 0.803 204 E CB -0.177 29.468 29.700 -0.093 0.000 0.755 204 E HN 0.434 nan 8.360 nan 0.000 0.453 205 V N 1.511 121.334 119.914 -0.152 0.000 2.343 205 V HA -0.258 3.863 4.120 0.001 0.000 0.247 205 V C 2.474 178.442 176.094 -0.210 0.000 1.051 205 V CA 1.839 64.029 62.300 -0.184 0.000 1.036 205 V CB -0.572 31.144 31.823 -0.177 0.000 0.654 205 V HN 0.222 nan 8.190 nan 0.000 0.451 206 R N 0.586 120.927 120.500 -0.265 0.000 2.094 206 R HA -0.220 4.120 4.340 0.001 0.000 0.239 206 R C 2.298 178.329 176.300 -0.448 0.000 1.137 206 R CA 2.013 57.808 56.100 -0.509 0.000 0.943 206 R CB -0.525 29.404 30.300 -0.619 0.000 0.850 206 R HN 0.468 nan 8.270 nan 0.000 0.433 207 A N 1.159 123.810 122.820 -0.283 0.000 1.933 207 A HA -0.178 4.143 4.320 0.001 0.000 0.218 207 A C 1.746 179.269 177.584 -0.101 0.000 1.175 207 A CA 1.804 53.745 52.037 -0.160 0.000 0.628 207 A CB -0.532 18.399 19.000 -0.115 0.000 0.814 207 A HN 0.469 nan 8.150 nan 0.000 0.444 208 D N -0.041 120.290 120.400 -0.114 0.000 2.182 208 D HA -0.133 4.508 4.640 0.001 0.000 0.201 208 D C 1.911 178.172 176.300 -0.066 0.000 0.986 208 D CA 1.133 55.079 54.000 -0.090 0.000 0.847 208 D CB -0.152 40.575 40.800 -0.122 0.000 0.942 208 D HN 0.470 nan 8.370 nan 0.000 0.467 209 L N 0.787 121.975 121.223 -0.058 0.000 2.072 209 L HA -0.107 4.234 4.340 0.001 0.000 0.205 209 L C 2.386 179.322 176.870 0.110 0.000 1.079 209 L CA 0.884 55.738 54.840 0.024 0.000 0.752 209 L CB -0.279 41.865 42.059 0.142 0.000 0.906 209 L HN -0.063 nan 8.230 nan 0.000 0.436 210 E N 0.249 120.555 120.200 0.176 0.000 2.160 210 E HA -0.256 4.095 4.350 0.001 0.000 0.195 210 E C 2.113 178.781 176.600 0.113 0.000 0.991 210 E CA 1.200 57.743 56.400 0.237 0.000 0.810 210 E CB 0.030 29.852 29.700 0.203 0.000 0.742 210 E HN 0.443 nan 8.360 nan 0.000 0.466 211 K N 0.493 120.921 120.400 0.047 0.000 2.002 211 K HA -0.132 4.189 4.320 0.001 0.000 0.209 211 K C 2.181 178.794 176.600 0.021 0.000 1.048 211 K CA 1.268 57.572 56.287 0.028 0.000 0.930 211 K CB -0.196 32.307 32.500 0.004 0.000 0.714 211 K HN 0.095 nan 8.250 nan 0.000 0.438 212 I N 1.171 121.736 120.570 -0.008 0.000 2.208 212 I HA -0.286 3.885 4.170 0.001 0.000 0.245 212 I C 2.051 178.120 176.117 -0.080 0.000 1.097 212 I CA 1.370 62.655 61.300 -0.026 0.000 1.363 212 I CB -0.210 37.745 38.000 -0.076 0.000 1.051 212 I HN 0.119 nan 8.210 nan 0.000 0.413 213 L N -0.554 120.575 121.223 -0.156 0.000 2.416 213 L HA 0.345 4.685 4.340 0.001 0.000 0.216 213 L C 1.021 177.883 176.870 -0.014 0.000 1.098 213 L CA 0.294 54.974 54.840 -0.267 0.000 0.840 213 L CB -0.337 41.403 42.059 -0.532 0.000 0.981 213 L HN 0.451 nan 8.230 nan 0.000 0.462 214 G N 0.000 108.865 108.800 0.109 0.000 5.446 214 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 214 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 214 G CA 0.000 45.186 45.100 0.144 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925