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 3f1f_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.955 122.178 121.223 -0.000 0.000 2.416 6 L HA 0.723 5.063 4.340 0.000 0.000 0.263 6 L C 1.690 178.559 176.870 -0.000 0.000 1.065 6 L CA -1.141 53.699 54.840 -0.000 0.000 0.798 6 L CB 0.566 42.625 42.059 -0.000 0.000 1.267 6 L HN 0.144 nan 8.230 nan 0.000 0.467 7 R N 0.005 120.504 120.500 -0.000 0.000 2.193 7 R HA 0.101 4.441 4.340 0.000 0.000 0.229 7 R C -1.782 174.518 176.300 -0.001 0.000 1.110 7 R CA 0.095 56.194 56.100 -0.001 0.000 0.988 7 R CB -1.611 28.689 30.300 -0.001 0.000 0.871 7 R HN 0.528 nan 8.270 nan 0.000 0.458 8 P HA 0.137 nan 4.420 nan 0.000 0.271 8 P C -0.934 176.366 177.300 -0.000 0.000 1.220 8 P CA 0.082 63.181 63.100 -0.000 0.000 0.768 8 P CB 0.514 32.214 31.700 -0.000 0.000 0.848 9 N N 3.077 121.777 118.700 -0.000 0.000 2.671 9 N HA -0.137 4.603 4.740 0.000 0.000 0.261 9 N C -1.771 173.739 175.510 -0.000 0.000 1.053 9 N CA 0.295 53.344 53.050 -0.000 0.000 0.732 9 N CB -0.941 37.545 38.487 -0.000 0.000 0.887 9 N HN 0.316 nan 8.380 nan 0.000 0.546 10 P HA 0.169 nan 4.420 nan 0.000 0.245 10 P C 0.526 177.826 177.300 -0.001 0.000 1.203 10 P CA 0.468 63.568 63.100 -0.001 0.000 0.792 10 P CB 0.107 31.807 31.700 -0.001 0.000 0.997 11 G N 1.712 110.511 108.800 -0.001 0.000 2.927 11 G HA2 -0.035 3.925 3.960 0.000 0.000 0.302 11 G HA3 -0.035 3.925 3.960 0.000 0.000 0.302 11 G C 0.446 175.346 174.900 -0.001 0.000 0.283 11 G CA 0.128 45.228 45.100 -0.001 0.000 1.200 11 G HN 0.474 nan 8.290 nan 0.000 0.197 12 A N 2.871 125.690 122.820 -0.001 0.000 2.600 12 A HA 0.055 4.375 4.320 0.000 0.000 0.244 12 A C 1.270 178.854 177.584 -0.001 0.000 1.016 12 A CA 0.709 52.745 52.037 -0.001 0.000 0.778 12 A CB -0.140 18.859 19.000 -0.001 0.000 0.920 12 A HN 1.370 nan 8.150 nan 0.000 0.513 13 N N 2.003 120.702 118.700 -0.001 0.000 2.598 13 N HA 0.109 4.849 4.740 0.000 0.000 0.300 13 N C -0.200 175.309 175.510 -0.000 0.000 1.224 13 N CA 0.146 53.196 53.050 -0.000 0.000 1.125 13 N CB -0.346 38.141 38.487 -0.000 0.000 1.468 13 N HN 0.633 nan 8.380 nan 0.000 0.504 14 K N 0.157 120.557 120.400 -0.000 0.000 3.078 14 K HA -0.250 4.070 4.320 0.000 0.000 0.261 14 K C -0.593 176.007 176.600 -0.000 0.000 0.947 14 K CA 0.579 56.865 56.287 -0.000 0.000 0.702 14 K CB -0.805 31.695 32.500 -0.000 0.000 1.318 14 K HN 0.722 nan 8.250 nan 0.000 0.473 15 R N 0.149 120.648 120.500 -0.001 0.000 2.906 15 R HA 0.128 4.468 4.340 0.000 0.000 0.282 15 R C -0.593 175.707 176.300 -0.001 0.000 0.943 15 R CA -0.363 55.737 56.100 -0.001 0.000 0.889 15 R CB 0.221 30.521 30.300 -0.000 0.000 1.433 15 R HN 0.190 nan 8.270 nan 0.000 0.345 16 R N 2.440 122.939 120.500 -0.001 0.000 2.289 16 R HA 0.075 4.415 4.340 0.000 0.000 0.176 16 R C -0.812 175.486 176.300 -0.002 0.000 0.625 16 R CA -0.257 55.842 56.100 -0.002 0.000 0.896 16 R CB 0.385 30.684 30.300 -0.001 0.000 1.430 16 R HN 0.470 nan 8.270 nan 0.000 0.473 17 K N 2.311 122.710 120.400 -0.003 0.000 2.189 17 K HA -0.124 4.196 4.320 0.000 0.000 0.242 17 K C 0.886 177.483 176.600 -0.005 0.000 1.381 17 K CA 0.232 56.517 56.287 -0.004 0.000 1.357 17 K CB 0.028 32.526 32.500 -0.004 0.000 0.735 17 K HN 0.063 nan 8.250 nan 0.000 0.517 18 R N 1.234 121.731 120.500 -0.004 0.000 2.417 18 R HA -0.105 4.235 4.340 0.000 0.000 0.220 18 R C 0.424 176.720 176.300 -0.007 0.000 1.128 18 R CA 0.644 56.741 56.100 -0.005 0.000 1.048 18 R CB -0.577 29.720 30.300 -0.005 0.000 0.835 18 R HN 0.402 nan 8.270 nan 0.000 0.483 19 V N -0.090 119.820 119.914 -0.008 0.000 2.456 19 V HA 0.126 4.246 4.120 0.000 0.000 0.247 19 V C 0.955 177.042 176.094 -0.013 0.000 1.056 19 V CA -0.217 62.076 62.300 -0.010 0.000 1.203 19 V CB -0.572 31.245 31.823 -0.011 0.000 1.185 19 V HN 0.115 nan 8.190 nan 0.000 0.477 20 G N 5.073 113.865 108.800 -0.013 0.000 2.636 20 G HA2 0.331 4.291 3.960 0.000 0.000 0.246 20 G HA3 0.331 4.291 3.960 0.000 0.000 0.246 20 G C 0.353 175.241 174.900 -0.022 0.000 1.216 20 G CA -0.851 44.240 45.100 -0.016 0.000 0.854 20 G HN 1.092 nan 8.290 nan 0.000 0.572 21 R N 0.305 120.789 120.500 -0.028 0.000 2.265 21 R HA 0.469 4.809 4.340 0.000 0.000 0.314 21 R C -0.010 176.268 176.300 -0.037 0.000 1.053 21 R CA -0.376 55.702 56.100 -0.037 0.000 0.931 21 R CB 1.064 31.334 30.300 -0.049 0.000 1.024 21 R HN 0.457 nan 8.270 nan 0.000 0.457 22 G N 3.665 112.444 108.800 -0.036 0.000 2.377 22 G HA2 0.361 4.321 3.960 0.000 0.000 0.316 22 G HA3 0.361 4.321 3.960 0.000 0.000 0.316 22 G C -2.145 172.732 174.900 -0.040 0.000 1.115 22 G CA -1.508 43.573 45.100 -0.032 0.000 0.952 22 G HN 0.515 nan 8.290 nan 0.000 0.441 23 P HA 0.184 nan 4.420 nan 0.000 0.258 23 P C 0.843 178.126 177.300 -0.028 0.000 1.416 23 P CA -0.059 63.015 63.100 -0.044 0.000 0.927 23 P CB 1.028 32.693 31.700 -0.058 0.000 1.444 24 G N 0.371 109.158 108.800 -0.021 0.000 2.741 24 G HA2 0.464 4.424 3.960 0.000 0.000 0.336 24 G HA3 0.464 4.424 3.960 0.000 0.000 0.336 24 G C -0.062 174.832 174.900 -0.009 0.000 1.022 24 G CA -0.071 45.021 45.100 -0.013 0.000 1.193 24 G HN 0.231 nan 8.290 nan 0.000 0.455 25 S N 0.463 116.160 115.700 -0.005 0.000 2.815 25 S HA 0.739 5.209 4.470 0.000 0.000 0.296 25 S C 0.606 175.217 174.600 0.017 0.000 1.224 25 S CA 0.071 58.273 58.200 0.004 0.000 0.938 25 S CB 1.240 64.438 63.200 -0.004 0.000 1.285 25 S HN 0.895 nan 8.310 nan 0.000 0.549 26 G N -0.789 108.034 108.800 0.038 0.000 2.797 26 G HA2 0.306 4.266 3.960 0.000 0.000 0.209 26 G HA3 0.306 4.266 3.960 0.000 0.000 0.209 26 G C -0.128 174.850 174.900 0.129 0.000 1.080 26 G CA -0.006 45.130 45.100 0.060 0.000 0.897 26 G HN 0.906 nan 8.290 nan 0.000 0.641 27 H N -0.701 118.366 119.070 -0.005 0.000 3.275 27 H HA 0.485 5.041 4.556 0.000 0.000 0.326 27 H C 0.182 175.507 175.328 -0.006 0.000 1.096 27 H CA 0.276 56.321 56.048 -0.005 0.000 1.579 27 H CB 0.889 30.649 29.762 -0.003 0.000 1.834 27 H HN 0.308 nan 8.280 nan 0.000 0.510 28 G N 3.810 112.438 108.800 -0.288 0.000 2.401 28 G HA2 -0.059 3.901 3.960 0.000 0.000 0.068 28 G HA3 -0.059 3.901 3.960 0.000 0.000 0.068 28 G C -1.356 173.460 174.900 -0.140 0.000 0.911 28 G CA -0.728 44.214 45.100 -0.263 0.000 1.242 28 G HN 0.244 nan 8.290 nan 0.000 0.504 29 K N 2.328 122.673 120.400 -0.091 0.000 2.296 29 K HA 0.666 4.986 4.320 0.000 0.000 0.257 29 K C -0.333 176.244 176.600 -0.039 0.000 1.088 29 K CA -0.028 56.219 56.287 -0.066 0.000 0.980 29 K CB 1.036 33.487 32.500 -0.082 0.000 1.430 29 K HN 0.411 nan 8.250 nan 0.000 0.441 30 T N 0.320 114.864 114.554 -0.016 0.000 2.936 30 T HA 0.633 4.983 4.350 0.000 0.000 0.282 30 T C 1.019 175.721 174.700 0.003 0.000 1.003 30 T CA -0.071 62.031 62.100 0.002 0.000 1.005 30 T CB 1.608 70.493 68.868 0.029 0.000 1.097 30 T HN 0.518 nan 8.240 nan 0.000 0.532 31 A N 1.002 123.826 122.820 0.006 0.000 4.725 31 A HA -0.342 3.978 4.320 0.000 0.000 0.343 31 A C 2.138 179.724 177.584 0.003 0.000 1.760 31 A CA 3.185 55.227 52.037 0.007 0.000 0.747 31 A CB -2.702 16.306 19.000 0.012 0.000 1.450 31 A HN 1.281 nan 8.150 nan 0.000 0.454 32 T N -0.196 114.361 114.554 0.005 0.000 2.759 32 T HA 0.048 4.398 4.350 0.000 0.000 0.269 32 T C 0.818 175.515 174.700 -0.004 0.000 1.042 32 T CA 2.439 64.542 62.100 0.005 0.000 1.140 32 T CB -0.398 68.478 68.868 0.013 0.000 0.864 32 T HN 2.114 nan 8.240 nan 0.000 0.455 33 R N -0.523 119.968 120.500 -0.014 0.000 1.008 33 R HA 0.028 4.368 4.340 0.000 0.000 0.429 33 R C 0.564 176.827 176.300 -0.061 0.000 1.364 33 R CA 0.539 56.618 56.100 -0.035 0.000 1.225 33 R CB -1.507 28.775 30.300 -0.030 0.000 3.501 33 R HN 1.232 nan 8.270 nan 0.000 0.510 34 G N 2.338 111.069 108.800 -0.114 0.000 2.561 34 G HA2 -0.353 3.607 3.960 0.000 0.000 0.360 34 G HA3 -0.353 3.607 3.960 0.000 0.000 0.360 34 G C -0.597 174.190 174.900 -0.189 0.000 1.328 34 G CA 0.644 45.597 45.100 -0.245 0.000 0.918 34 G HN 1.551 nan 8.290 nan 0.000 0.542 35 H N 0.248 119.316 119.070 -0.002 0.000 3.015 35 H HA 0.675 5.231 4.556 0.000 0.000 0.268 35 H C 0.722 176.051 175.328 0.001 0.000 1.113 35 H CA 0.307 56.355 56.048 -0.000 0.000 1.479 35 H CB 0.660 30.422 29.762 -0.000 0.000 1.493 35 H HN 0.717 nan 8.280 nan 0.000 0.486 36 K N 1.642 122.108 120.400 0.110 0.000 2.974 36 K HA 0.429 4.749 4.320 0.000 0.000 0.295 36 K C 0.960 177.590 176.600 0.050 0.000 1.620 36 K CA -0.484 55.848 56.287 0.075 0.000 1.124 36 K CB -0.019 32.511 32.500 0.049 0.000 3.020 36 K HN 0.587 nan 8.250 nan 0.000 0.895 37 G N 1.948 110.768 108.800 0.033 0.000 2.148 37 G HA2 -0.322 3.639 3.960 0.000 0.000 0.254 37 G HA3 -0.322 3.639 3.960 0.000 0.000 0.254 37 G C 0.521 175.432 174.900 0.019 0.000 0.981 37 G CA 1.651 46.766 45.100 0.025 0.000 0.670 37 G HN 0.599 nan 8.290 nan 0.000 0.528 38 Q N -2.901 116.911 119.800 0.019 0.000 1.810 38 Q HA 0.742 5.082 4.340 0.000 0.000 0.150 38 Q C 0.361 176.367 176.000 0.010 0.000 0.456 38 Q CA -0.181 55.630 55.803 0.014 0.000 0.727 38 Q CB 0.912 29.658 28.738 0.013 0.000 0.890 38 Q HN 0.153 nan 8.270 nan 0.000 0.301 39 K N -0.694 119.713 120.400 0.011 0.000 3.529 39 K HA 0.056 4.376 4.320 0.000 0.000 0.412 39 K C -1.001 175.603 176.600 0.006 0.000 1.132 39 K CA 0.506 56.798 56.287 0.007 0.000 0.912 39 K CB 0.749 33.251 32.500 0.004 0.000 1.396 39 K HN 0.393 nan 8.250 nan 0.000 0.478 40 S N 0.620 116.322 115.700 0.004 0.000 3.533 40 S HA -0.207 4.263 4.470 0.000 0.000 0.347 40 S C -0.503 174.102 174.600 0.010 0.000 1.101 40 S CA 1.485 59.687 58.200 0.003 0.000 1.009 40 S CB -0.665 62.535 63.200 -0.001 0.000 0.916 40 S HN 0.322 nan 8.310 nan 0.000 0.496 41 R N 0.575 121.083 120.500 0.013 0.000 2.494 41 R HA 0.525 4.865 4.340 0.000 0.000 0.284 41 R C 0.180 176.489 176.300 0.015 0.000 1.525 41 R CA -0.025 56.087 56.100 0.020 0.000 1.460 41 R CB 0.706 31.021 30.300 0.026 0.000 1.134 41 R HN 0.268 nan 8.270 nan 0.000 0.592 42 S N -1.091 114.617 115.700 0.013 0.000 5.058 42 S HA 0.200 4.670 4.470 0.000 0.000 0.145 42 S C 1.254 175.859 174.600 0.009 0.000 1.005 42 S CA 0.317 58.523 58.200 0.009 0.000 1.316 42 S CB 0.105 63.309 63.200 0.006 0.000 2.001 42 S HN 0.458 nan 8.310 nan 0.000 0.729 43 G N 0.860 109.665 108.800 0.008 0.000 2.564 43 G HA2 0.555 4.515 3.960 0.000 0.000 0.212 43 G HA3 0.555 4.515 3.960 0.000 0.000 0.212 43 G C 0.395 175.303 174.900 0.012 0.000 1.199 43 G CA 0.616 45.721 45.100 0.009 0.000 0.832 43 G HN 0.931 nan 8.290 nan 0.000 0.565 44 G N -1.384 107.423 108.800 0.013 0.000 2.576 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 44 G C -1.843 173.065 174.900 0.015 0.000 1.442 44 G CA -0.673 44.437 45.100 0.017 0.000 0.792 44 G HN 0.414 nan 8.290 nan 0.000 0.491 45 L N 0.217 121.451 121.223 0.018 0.000 2.375 45 L HA 0.560 4.900 4.340 0.000 0.000 0.268 45 L C 1.711 178.593 176.870 0.020 0.000 1.058 45 L CA -0.787 54.062 54.840 0.014 0.000 0.803 45 L CB 1.549 43.617 42.059 0.015 0.000 1.212 45 L HN 0.701 nan 8.230 nan 0.000 0.451 46 K N 1.265 121.672 120.400 0.012 0.000 1.980 46 K HA -0.212 4.108 4.320 0.000 0.000 0.229 46 K C 1.008 177.654 176.600 0.076 0.000 1.026 46 K CA 2.396 58.695 56.287 0.020 0.000 1.055 46 K CB -0.210 32.273 32.500 -0.028 0.000 0.741 46 K HN 0.789 nan 8.250 nan 0.000 0.448 47 D N -2.033 118.429 120.400 0.105 0.000 2.589 47 D HA 0.122 4.762 4.640 0.000 0.000 0.262 47 D C -0.842 175.500 176.300 0.070 0.000 1.410 47 D CA 0.285 54.358 54.000 0.122 0.000 1.044 47 D CB -1.009 39.904 40.800 0.188 0.000 1.016 47 D HN 0.142 nan 8.370 nan 0.000 0.349 48 P HA 0.163 nan 4.420 nan 0.000 0.216 48 P C 1.000 178.341 177.300 0.067 0.000 1.151 48 P CA 0.310 63.451 63.100 0.068 0.000 0.863 48 P CB 0.543 32.266 31.700 0.039 0.000 0.790 49 R N -0.102 120.421 120.500 0.039 0.000 3.055 49 R HA -0.299 4.041 4.340 0.000 0.000 0.544 49 R C 2.177 178.490 176.300 0.022 0.000 0.696 49 R CA 2.694 58.806 56.100 0.020 0.000 0.418 49 R CB -1.748 28.556 30.300 0.006 0.000 0.596 49 R HN 0.300 nan 8.270 nan 0.000 0.254 50 R N 1.311 121.814 120.500 0.005 0.000 2.040 50 R HA 0.016 4.356 4.340 0.000 0.000 0.219 50 R C 1.023 177.383 176.300 0.099 0.000 1.216 50 R CA 0.570 56.670 56.100 -0.001 0.000 0.952 50 R CB -1.252 28.989 30.300 -0.097 0.000 0.833 50 R HN 0.194 nan 8.270 nan 0.000 0.456 51 F N 2.827 122.777 119.950 -0.001 0.000 2.537 51 F HA -0.052 4.474 4.527 0.000 0.000 0.402 51 F C 0.536 176.335 175.800 -0.002 0.000 1.005 51 F CA 1.212 59.211 58.000 -0.001 0.000 1.203 51 F CB -0.039 38.961 39.000 -0.001 0.000 0.955 51 F HN 0.366 nan 8.300 nan 0.000 0.547 52 E N 0.640 120.981 120.200 0.235 0.000 5.535 52 E HA 0.283 4.633 4.350 0.000 0.000 0.522 52 E C 0.455 177.078 176.600 0.039 0.000 1.328 52 E CA 0.361 56.805 56.400 0.073 0.000 2.790 52 E CB -0.648 29.075 29.700 0.039 0.000 0.939 52 E HN 0.670 nan 8.360 nan 0.000 0.283 53 G N -0.310 108.491 108.800 0.001 0.000 3.079 53 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 53 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 53 G C 0.865 175.745 174.900 -0.033 0.000 1.335 53 G CA 1.115 46.211 45.100 -0.008 0.000 0.822 53 G HN 1.879 nan 8.290 nan 0.000 0.545 54 G N 0.108 108.883 108.800 -0.040 0.000 2.370 54 G HA2 0.127 4.088 3.960 0.000 0.000 0.268 54 G HA3 0.127 4.088 3.960 0.000 0.000 0.268 54 G C 0.592 175.476 174.900 -0.027 0.000 1.122 54 G CA 1.546 46.604 45.100 -0.070 0.000 0.963 54 G HN 1.791 nan 8.290 nan 0.000 0.500 55 R N -2.290 118.212 120.500 0.004 0.000 3.372 55 R HA 0.545 4.885 4.340 0.000 0.000 0.150 55 R C 1.064 177.381 176.300 0.029 0.000 0.739 55 R CA 0.808 56.915 56.100 0.012 0.000 1.041 55 R CB 0.202 30.508 30.300 0.010 0.000 1.530 55 R HN 0.494 nan 8.270 nan 0.000 0.534 56 S N -0.141 115.587 115.700 0.045 0.000 2.708 56 S HA 0.085 4.555 4.470 0.000 0.000 0.214 56 S C -0.311 174.327 174.600 0.062 0.000 0.820 56 S CA 0.291 58.522 58.200 0.051 0.000 1.439 56 S CB 0.701 63.920 63.200 0.032 0.000 1.275 56 S HN 0.645 nan 8.310 nan 0.000 0.588 57 T N 1.001 115.604 114.554 0.081 0.000 13.879 57 T HA -0.320 4.030 4.350 0.000 0.000 0.418 57 T C 0.933 175.659 174.700 0.045 0.000 1.442 57 T CA 2.163 64.311 62.100 0.080 0.000 2.336 57 T CB -1.591 67.330 68.868 0.089 0.000 2.768 57 T HN 0.392 nan 8.240 nan 0.000 0.395 58 T N 1.064 115.637 114.554 0.031 0.000 3.130 58 T HA 0.437 4.787 4.350 0.000 0.000 0.288 58 T C 1.294 176.002 174.700 0.013 0.000 0.936 58 T CA 0.287 62.398 62.100 0.019 0.000 0.897 58 T CB 0.143 69.018 68.868 0.012 0.000 1.178 58 T HN 0.626 nan 8.240 nan 0.000 0.543 59 L N 1.591 122.822 121.223 0.014 0.000 2.963 59 L HA 0.023 4.363 4.340 0.000 0.000 0.255 59 L C 1.653 178.530 176.870 0.012 0.000 1.177 59 L CA 0.805 55.650 54.840 0.007 0.000 0.865 59 L CB -0.515 41.548 42.059 0.007 0.000 1.073 59 L HN 0.344 nan 8.230 nan 0.000 0.460 60 M N -0.737 118.871 119.600 0.013 0.000 2.254 60 M HA -0.067 4.413 4.480 0.000 0.000 0.265 60 M C 1.100 177.404 176.300 0.007 0.000 1.066 60 M CA 0.582 55.889 55.300 0.011 0.000 1.123 60 M CB -0.086 32.521 32.600 0.012 0.000 1.388 60 M HN 0.316 nan 8.290 nan 0.000 0.425 61 R N 1.943 122.446 120.500 0.005 0.000 2.919 61 R HA 0.372 4.712 4.340 0.000 0.000 0.284 61 R C -0.276 176.024 176.300 0.000 0.000 1.104 61 R CA 0.040 56.141 56.100 0.002 0.000 1.207 61 R CB -0.400 29.900 30.300 0.000 0.000 1.162 61 R HN 0.125 nan 8.270 nan 0.000 0.561 62 L N -3.498 117.724 121.223 -0.001 0.000 2.469 62 L HA 0.623 4.963 4.340 0.000 0.000 0.256 62 L C -2.510 174.359 176.870 -0.003 0.000 1.006 62 L CA -2.102 52.737 54.840 -0.001 0.000 0.832 62 L CB 0.643 42.702 42.059 0.000 0.000 1.421 62 L HN 0.689 nan 8.230 nan 0.000 0.410 63 P HA 0.311 nan 4.420 nan 0.000 0.266 63 P C 0.012 177.311 177.300 -0.002 0.000 1.586 63 P CA -0.258 62.840 63.100 -0.004 0.000 1.088 63 P CB 1.346 33.043 31.700 -0.005 0.000 1.584 64 K N 2.213 122.612 120.400 -0.002 0.000 2.486 64 K HA -0.013 4.307 4.320 0.000 0.000 0.194 64 K C 0.474 177.074 176.600 -0.001 0.000 1.033 64 K CA -0.042 56.245 56.287 -0.001 0.000 1.004 64 K CB 0.256 32.756 32.500 -0.001 0.000 0.798 64 K HN 0.061 nan 8.250 nan 0.000 0.495 65 R N 1.419 121.918 120.500 -0.002 0.000 5.015 65 R HA 0.049 4.389 4.340 0.000 0.000 0.181 65 R C 0.231 176.530 176.300 -0.002 0.000 2.160 65 R CA -0.066 56.033 56.100 -0.002 0.000 1.752 65 R CB -0.943 29.355 30.300 -0.004 0.000 1.324 65 R HN 0.225 nan 8.270 nan 0.000 0.820 66 G N -0.087 108.713 108.800 -0.001 0.000 2.690 66 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 66 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 66 G C 0.277 175.177 174.900 0.000 0.000 1.233 66 G CA -0.349 44.751 45.100 -0.000 0.000 0.847 66 G HN 0.566 nan 8.290 nan 0.000 0.588 67 M N -0.421 119.179 119.600 0.000 0.000 2.353 67 M HA -0.209 4.271 4.480 0.000 0.000 0.202 67 M C 1.748 178.048 176.300 -0.001 0.000 0.434 67 M CA 1.170 56.471 55.300 0.001 0.000 0.477 67 M CB -1.080 31.522 32.600 0.002 0.000 1.592 67 M HN 0.924 nan 8.290 nan 0.000 0.895 68 Q N -0.562 119.237 119.800 -0.002 0.000 2.119 68 Q HA 0.349 4.689 4.340 0.000 0.000 0.201 68 Q C 1.068 177.065 176.000 -0.004 0.000 0.972 68 Q CA 0.948 56.749 55.803 -0.003 0.000 0.847 68 Q CB 0.341 29.077 28.738 -0.004 0.000 0.903 68 Q HN 1.047 nan 8.270 nan 0.000 0.433 69 G N -0.063 108.736 108.800 -0.003 0.000 2.318 69 G HA2 0.134 4.094 3.960 0.000 0.000 0.302 69 G HA3 0.134 4.094 3.960 0.000 0.000 0.302 69 G C -1.866 173.033 174.900 -0.003 0.000 1.633 69 G CA -0.733 44.365 45.100 -0.003 0.000 0.965 69 G HN 0.125 nan 8.290 nan 0.000 0.698 70 Q N -0.753 119.046 119.800 -0.002 0.000 2.239 70 Q HA 0.757 5.097 4.340 0.000 0.000 0.193 70 Q C 1.561 177.560 176.000 -0.003 0.000 1.004 70 Q CA -0.140 55.662 55.803 -0.002 0.000 1.040 70 Q CB 1.401 30.139 28.738 -0.001 0.000 1.149 70 Q HN 0.551 nan 8.270 nan 0.000 0.535 71 V N 0.869 120.782 119.914 -0.002 0.000 2.239 71 V HA -0.109 4.011 4.120 0.000 0.000 0.242 71 V C -1.038 175.054 176.094 -0.003 0.000 1.038 71 V CA 1.640 63.938 62.300 -0.003 0.000 1.002 71 V CB -1.424 30.397 31.823 -0.002 0.000 0.641 71 V HN 0.782 nan 8.190 nan 0.000 0.449 72 P HA 0.120 nan 4.420 nan 0.000 0.222 72 P C 0.770 178.068 177.300 -0.005 0.000 1.147 72 P CA 1.570 64.667 63.100 -0.004 0.000 0.790 72 P CB -0.184 31.514 31.700 -0.003 0.000 0.780 73 G N -0.459 108.338 108.800 -0.004 0.000 2.466 73 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 73 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 73 G C -0.622 174.275 174.900 -0.005 0.000 1.237 73 G CA -0.306 44.791 45.100 -0.005 0.000 0.954 73 G HN 0.381 nan 8.290 nan 0.000 0.580 74 E N 0.208 120.404 120.200 -0.006 0.000 2.604 74 E HA 0.214 4.564 4.350 0.000 0.000 0.267 74 E C 0.456 177.052 176.600 -0.006 0.000 0.970 74 E CA 0.660 57.056 56.400 -0.007 0.000 0.956 74 E CB 0.027 29.721 29.700 -0.009 0.000 0.939 74 E HN 1.067 nan 8.360 nan 0.000 0.465 75 I N 2.338 122.906 120.570 -0.004 0.000 2.337 75 I HA 0.308 4.478 4.170 0.000 0.000 0.285 75 I C 0.179 176.293 176.117 -0.005 0.000 1.041 75 I CA -0.766 60.532 61.300 -0.003 0.000 1.199 75 I CB 0.997 38.997 38.000 0.001 0.000 1.370 75 I HN 0.334 nan 8.210 nan 0.000 0.470 76 K N 6.989 127.384 120.400 -0.009 0.000 2.489 76 K HA 0.353 4.673 4.320 0.000 0.000 0.278 76 K C -0.125 176.469 176.600 -0.010 0.000 1.000 76 K CA 0.058 56.337 56.287 -0.013 0.000 1.012 76 K CB 0.555 33.045 32.500 -0.018 0.000 0.903 76 K HN 0.951 nan 8.250 nan 0.000 0.485 77 R N 3.091 123.582 120.500 -0.015 0.000 2.664 77 R HA 0.315 4.655 4.340 0.000 0.000 0.260 77 R C -2.944 173.333 176.300 -0.038 0.000 1.062 77 R CA -1.601 54.491 56.100 -0.013 0.000 0.902 77 R CB 0.364 30.666 30.300 0.003 0.000 1.258 77 R HN 0.390 nan 8.270 nan 0.000 0.465 78 P HA -0.029 nan 4.420 nan 0.000 0.261 78 P C -1.006 176.149 177.300 -0.242 0.000 1.173 78 P CA 0.188 63.182 63.100 -0.176 0.000 0.760 78 P CB 0.438 31.998 31.700 -0.232 0.000 0.783 79 R N 2.668 123.001 120.500 -0.278 0.000 2.393 79 R HA 0.374 4.714 4.340 0.000 0.000 0.315 79 R C -0.622 175.494 176.300 -0.307 0.000 0.952 79 R CA -0.573 55.409 56.100 -0.198 0.000 0.842 79 R CB 0.917 31.166 30.300 -0.085 0.000 1.163 79 R HN 0.429 nan 8.270 nan 0.000 0.450 80 Y N 1.847 122.115 120.300 -0.053 0.000 2.350 80 Y HA 0.136 4.686 4.550 0.000 0.000 0.340 80 Y C 0.574 176.444 175.900 -0.050 0.000 1.006 80 Y CA -0.247 57.810 58.100 -0.073 0.000 1.166 80 Y CB 1.188 39.612 38.460 -0.061 0.000 1.168 80 Y HN 0.377 nan 8.280 nan 0.000 0.502 81 Q N 2.668 122.509 119.800 0.069 0.000 2.257 81 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 81 Q C -0.094 175.932 176.000 0.043 0.000 0.920 81 Q CA -0.838 54.992 55.803 0.044 0.000 0.927 81 Q CB 1.208 29.956 28.738 0.017 0.000 1.229 81 Q HN 0.951 nan 8.270 nan 0.000 0.433 82 G N 2.208 111.025 108.800 0.028 0.000 2.355 82 G HA2 0.351 4.311 3.960 0.000 0.000 0.276 82 G HA3 0.351 4.311 3.960 0.000 0.000 0.276 82 G C -0.919 173.983 174.900 0.002 0.000 1.198 82 G CA -0.419 44.684 45.100 0.006 0.000 0.876 82 G HN 0.494 nan 8.290 nan 0.000 0.478 83 V N 4.389 124.297 119.914 -0.011 0.000 2.357 83 V HA 0.390 4.510 4.120 0.000 0.000 0.284 83 V C -0.074 176.011 176.094 -0.015 0.000 1.018 83 V CA -1.416 60.882 62.300 -0.003 0.000 0.841 83 V CB 1.206 33.032 31.823 0.006 0.000 0.991 83 V HN 0.700 nan 8.190 nan 0.000 0.437 84 N N 4.800 123.498 118.700 -0.004 0.000 2.475 84 N HA 0.073 4.813 4.740 0.000 0.000 0.267 84 N C 1.024 176.526 175.510 -0.012 0.000 1.169 84 N CA -0.135 52.911 53.050 -0.007 0.000 0.947 84 N CB 1.595 40.082 38.487 0.000 0.000 1.061 84 N HN 0.858 nan 8.380 nan 0.000 0.466 85 L N 4.202 125.414 121.223 -0.018 0.000 2.353 85 L HA -0.093 4.247 4.340 0.000 0.000 0.220 85 L C 1.939 178.791 176.870 -0.031 0.000 1.133 85 L CA 1.438 56.261 54.840 -0.027 0.000 0.798 85 L CB -0.899 41.153 42.059 -0.012 0.000 0.922 85 L HN 0.572 nan 8.230 nan 0.000 0.445 86 K N -0.703 119.687 120.400 -0.016 0.000 2.148 86 K HA -0.108 4.212 4.320 0.000 0.000 0.204 86 K C 1.327 177.920 176.600 -0.011 0.000 1.050 86 K CA 1.543 57.822 56.287 -0.014 0.000 0.942 86 K CB -0.473 32.025 32.500 -0.003 0.000 0.724 86 K HN 0.297 nan 8.250 nan 0.000 0.446 87 D N 0.828 121.227 120.400 -0.000 0.000 2.213 87 D HA -0.067 4.573 4.640 0.000 0.000 0.205 87 D C 1.904 178.216 176.300 0.020 0.000 0.961 87 D CA 0.622 54.638 54.000 0.026 0.000 0.853 87 D CB -0.061 40.764 40.800 0.041 0.000 0.967 87 D HN 0.162 nan 8.370 nan 0.000 0.496 88 L N 1.459 122.661 121.223 -0.035 0.000 2.017 88 L HA -0.073 4.267 4.340 0.000 0.000 0.208 88 L C 2.162 178.837 176.870 -0.325 0.000 1.073 88 L CA 1.833 56.582 54.840 -0.152 0.000 0.745 88 L CB -0.707 41.276 42.059 -0.128 0.000 0.894 88 L HN -0.052 nan 8.230 nan 0.000 0.432 89 A N -0.188 122.522 122.820 -0.183 0.000 1.978 89 A HA -0.277 4.043 4.320 0.000 0.000 0.220 89 A C 2.396 179.883 177.584 -0.161 0.000 1.170 89 A CA 1.721 53.656 52.037 -0.170 0.000 0.636 89 A CB -0.745 18.205 19.000 -0.084 0.000 0.810 89 A HN 0.602 nan 8.150 nan 0.000 0.448 90 R N -0.290 120.158 120.500 -0.088 0.000 2.249 90 R HA -0.214 4.126 4.340 0.000 0.000 0.229 90 R C 1.057 177.381 176.300 0.040 0.000 1.104 90 R CA 2.201 58.312 56.100 0.018 0.000 0.876 90 R CB -0.817 29.561 30.300 0.131 0.000 0.871 90 R HN 0.584 nan 8.270 nan 0.000 0.426 91 F N -0.483 119.472 119.950 0.007 0.000 2.352 91 F HA 0.481 5.008 4.527 0.000 0.000 0.304 91 F C 0.259 176.065 175.800 0.009 0.000 1.215 91 F CA -0.803 57.201 58.000 0.007 0.000 1.121 91 F CB 0.383 39.388 39.000 0.007 0.000 1.329 91 F HN 0.222 nan 8.300 nan 0.000 0.528 92 E N -1.364 118.920 120.200 0.140 0.000 2.437 92 E HA 0.538 4.888 4.350 0.000 0.000 0.253 92 E C 0.216 176.882 176.600 0.110 0.000 0.905 92 E CA -0.482 55.925 56.400 0.012 0.000 0.871 92 E CB 1.680 31.393 29.700 0.021 0.000 1.649 92 E HN 0.997 nan 8.360 nan 0.000 0.422 93 G N 0.943 109.775 108.800 0.054 0.000 3.692 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 93 G C -0.257 174.670 174.900 0.046 0.000 1.733 93 G CA 0.411 45.550 45.100 0.065 0.000 1.144 93 G HN 0.580 nan 8.290 nan 0.000 0.602 94 E N -0.239 120.005 120.200 0.073 0.000 2.415 94 E HA 0.450 4.800 4.350 0.000 0.000 0.302 94 E C -0.468 176.188 176.600 0.094 0.000 0.907 94 E CA -0.288 56.146 56.400 0.055 0.000 0.798 94 E CB 1.644 31.372 29.700 0.047 0.000 1.315 94 E HN 1.295 nan 8.360 nan 0.000 0.396 95 V N 1.646 121.601 119.914 0.069 0.000 2.567 95 V HA 0.853 4.973 4.120 0.000 0.000 0.289 95 V C -0.041 176.106 176.094 0.089 0.000 1.049 95 V CA 0.288 62.660 62.300 0.120 0.000 0.969 95 V CB 1.140 32.986 31.823 0.038 0.000 0.995 95 V HN 0.707 nan 8.190 nan 0.000 0.471 96 T N 1.241 115.859 114.554 0.107 0.000 2.883 96 T HA 0.633 4.983 4.350 0.000 0.000 0.296 96 T C -2.223 172.521 174.700 0.074 0.000 1.117 96 T CA -1.717 60.423 62.100 0.067 0.000 1.006 96 T CB 2.049 70.952 68.868 0.058 0.000 1.191 96 T HN 0.392 nan 8.240 nan 0.000 0.508 97 P HA -0.150 nan 4.420 nan 0.000 0.218 97 P C 1.318 178.666 177.300 0.079 0.000 1.154 97 P CA 1.399 64.545 63.100 0.077 0.000 0.872 97 P CB 0.175 31.935 31.700 0.099 0.000 0.790 98 E N -0.610 119.635 120.200 0.074 0.000 2.028 98 E HA -0.152 4.198 4.350 0.000 0.000 0.191 98 E C 1.793 178.419 176.600 0.043 0.000 0.988 98 E CA 1.208 57.644 56.400 0.060 0.000 0.799 98 E CB -1.187 28.545 29.700 0.053 0.000 0.755 98 E HN -0.048 nan 8.360 nan 0.000 0.447 99 L N 0.352 121.606 121.223 0.052 0.000 2.043 99 L HA -0.188 4.152 4.340 0.000 0.000 0.212 99 L C 2.335 179.216 176.870 0.017 0.000 1.075 99 L CA 1.225 56.081 54.840 0.027 0.000 0.752 99 L CB -1.103 41.013 42.059 0.095 0.000 0.891 99 L HN 0.261 nan 8.230 nan 0.000 0.432 100 L N -0.897 120.388 121.223 0.104 0.000 1.989 100 L HA -0.170 4.170 4.340 0.000 0.000 0.211 100 L C 2.704 179.604 176.870 0.050 0.000 1.071 100 L CA 1.738 56.652 54.840 0.123 0.000 0.749 100 L CB -1.365 40.769 42.059 0.126 0.000 0.890 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 V N -0.107 119.831 119.914 0.040 0.000 2.427 101 V HA -0.216 3.904 4.120 0.000 0.000 0.248 101 V C 2.689 178.782 176.094 -0.003 0.000 1.051 101 V CA 1.508 63.822 62.300 0.023 0.000 1.048 101 V CB -0.385 31.458 31.823 0.034 0.000 0.666 101 V HN 0.482 nan 8.190 nan 0.000 0.456 102 R N -0.116 120.375 120.500 -0.015 0.000 2.341 102 R HA 0.028 4.368 4.340 0.000 0.000 0.213 102 R C 1.403 177.658 176.300 -0.074 0.000 1.082 102 R CA 1.318 57.394 56.100 -0.039 0.000 1.017 102 R CB -0.223 30.052 30.300 -0.042 0.000 0.860 102 R HN 0.627 nan 8.270 nan 0.000 0.473 103 A N -2.453 120.315 122.820 -0.087 0.000 2.653 103 A HA 0.411 4.731 4.320 0.000 0.000 0.248 103 A C 0.951 178.493 177.584 -0.071 0.000 1.211 103 A CA 0.251 52.212 52.037 -0.127 0.000 0.991 103 A CB 1.047 19.874 19.000 -0.289 0.000 1.252 103 A HN 0.401 nan 8.150 nan 0.000 0.593 104 G N -0.943 107.840 108.800 -0.029 0.000 3.819 104 G HA2 0.153 4.113 3.960 0.000 0.000 0.210 104 G HA3 0.153 4.113 3.960 0.000 0.000 0.210 104 G C -0.269 174.639 174.900 0.013 0.000 1.018 104 G CA 0.017 45.114 45.100 -0.004 0.000 0.882 104 G HN 0.288 nan 8.290 nan 0.000 0.377 105 L N 0.780 122.021 121.223 0.029 0.000 2.332 105 L HA 0.874 5.214 4.340 0.000 0.000 0.269 105 L C 1.360 178.249 176.870 0.032 0.000 1.016 105 L CA -0.660 54.200 54.840 0.034 0.000 0.809 105 L CB 1.434 43.523 42.059 0.049 0.000 1.280 105 L HN 0.193 nan 8.230 nan 0.000 0.447 106 L N -0.623 120.616 121.223 0.027 0.000 3.965 106 L HA -0.312 4.028 4.340 0.000 0.000 0.054 106 L C 0.626 177.509 176.870 0.022 0.000 4.217 106 L CA 1.548 56.404 54.840 0.026 0.000 0.722 106 L CB -0.946 41.135 42.059 0.036 0.000 3.465 106 L HN 0.886 nan 8.230 nan 0.000 0.992 107 K N 0.783 121.197 120.400 0.022 0.000 3.239 107 K HA -0.197 4.123 4.320 0.000 0.000 0.270 107 K C 0.631 177.243 176.600 0.020 0.000 1.049 107 K CA 1.419 57.715 56.287 0.016 0.000 0.769 107 K CB -0.999 31.506 32.500 0.009 0.000 1.305 107 K HN 0.574 nan 8.250 nan 0.000 0.469 108 K N -3.602 116.821 120.400 0.038 0.000 3.529 108 K HA -0.263 4.057 4.320 0.000 0.000 0.313 108 K C 1.271 177.906 176.600 0.059 0.000 1.316 108 K CA 1.085 57.404 56.287 0.053 0.000 0.988 108 K CB -1.755 30.755 32.500 0.017 0.000 1.252 108 K HN 0.620 nan 8.250 nan 0.000 0.438 109 G N 0.323 109.146 108.800 0.039 0.000 2.516 109 G HA2 -0.287 3.673 3.960 0.000 0.000 0.221 109 G HA3 -0.287 3.673 3.960 0.000 0.000 0.221 109 G C 0.626 175.562 174.900 0.060 0.000 1.107 109 G CA 1.693 46.808 45.100 0.024 0.000 0.747 109 G HN 0.543 nan 8.290 nan 0.000 0.567 110 Y N -1.223 119.014 120.300 -0.105 0.000 2.845 110 Y HA -0.253 4.297 4.550 0.000 0.000 0.477 110 Y C 0.508 176.244 175.900 -0.274 0.000 1.293 110 Y CA 1.414 59.426 58.100 -0.147 0.000 2.510 110 Y CB -0.882 37.480 38.460 -0.164 0.000 0.938 110 Y HN 0.235 nan 8.280 nan 0.000 0.515 111 R N 2.101 122.329 120.500 -0.454 0.000 2.198 111 R HA 0.454 4.794 4.340 0.000 0.000 0.339 111 R C -0.349 175.834 176.300 -0.194 0.000 1.020 111 R CA -0.443 55.225 56.100 -0.719 0.000 0.864 111 R CB 0.562 30.262 30.300 -0.999 0.000 1.105 111 R HN 0.482 nan 8.270 nan 0.000 0.463 112 L N 2.677 123.898 121.223 -0.003 0.000 2.305 112 L HA 0.323 4.663 4.340 0.000 0.000 0.281 112 L C -0.076 176.841 176.870 0.078 0.000 1.085 112 L CA -0.156 54.741 54.840 0.094 0.000 0.813 112 L CB 0.625 42.759 42.059 0.124 0.000 1.157 112 L HN 0.452 nan 8.230 nan 0.000 0.436 113 K N 5.995 126.389 120.400 -0.009 0.000 2.723 113 K HA 0.286 4.606 4.320 0.000 0.000 0.229 113 K C -0.942 175.568 176.600 -0.150 0.000 1.022 113 K CA -0.770 55.455 56.287 -0.102 0.000 1.045 113 K CB 0.509 32.984 32.500 -0.041 0.000 1.227 113 K HN 0.485 nan 8.250 nan 0.000 0.516 114 I N 3.359 123.762 120.570 -0.278 0.000 2.775 114 I HA 0.192 4.362 4.170 0.000 0.000 0.290 114 I C -0.176 175.861 176.117 -0.132 0.000 1.203 114 I CA -0.154 61.020 61.300 -0.210 0.000 1.433 114 I CB -0.499 37.337 38.000 -0.274 0.000 1.354 114 I HN 0.471 nan 8.210 nan 0.000 0.579 115 L N 2.650 123.841 121.223 -0.053 0.000 2.910 115 L HA 1.081 5.421 4.340 0.000 0.000 0.271 115 L C 0.161 177.029 176.870 -0.002 0.000 1.056 115 L CA -0.248 54.583 54.840 -0.014 0.000 1.006 115 L CB 0.516 42.562 42.059 -0.020 0.000 1.589 115 L HN 1.375 nan 8.230 nan 0.000 0.365 116 G N -0.225 108.577 108.800 0.004 0.000 2.741 116 G HA2 0.128 4.088 3.960 0.000 0.000 0.222 116 G HA3 0.128 4.088 3.960 0.000 0.000 0.222 116 G C -0.717 174.186 174.900 0.005 0.000 1.364 116 G CA 0.199 45.300 45.100 0.003 0.000 0.866 116 G HN 1.269 nan 8.290 nan 0.000 0.555 117 E N -0.192 120.010 120.200 0.003 0.000 2.280 117 E HA 0.809 5.159 4.350 0.000 0.000 0.264 117 E C 0.878 177.478 176.600 0.001 0.000 1.064 117 E CA 0.092 56.494 56.400 0.003 0.000 0.900 117 E CB 1.311 31.012 29.700 0.002 0.000 1.123 117 E HN 2.237 nan 8.360 nan 0.000 0.418 118 G N -0.001 108.799 108.800 -0.000 0.000 2.347 118 G HA2 0.214 4.174 3.960 0.000 0.000 0.224 118 G HA3 0.214 4.174 3.960 0.000 0.000 0.224 118 G C -1.481 173.417 174.900 -0.004 0.000 1.318 118 G CA -0.823 44.275 45.100 -0.003 0.000 1.016 118 G HN 0.421 nan 8.290 nan 0.000 0.469 119 E N 0.205 120.400 120.200 -0.008 0.000 2.274 119 E HA 0.615 4.965 4.350 0.000 0.000 0.269 119 E C -0.007 176.583 176.600 -0.016 0.000 0.891 119 E CA -0.156 56.238 56.400 -0.010 0.000 0.784 119 E CB 1.665 31.359 29.700 -0.009 0.000 1.225 119 E HN 1.084 nan 8.360 nan 0.000 0.412 120 A N 3.256 126.069 122.820 -0.013 0.000 2.450 120 A HA 0.275 4.595 4.320 0.000 0.000 0.255 120 A C 0.229 177.798 177.584 -0.025 0.000 1.096 120 A CA -0.185 51.842 52.037 -0.016 0.000 0.778 120 A CB 0.188 19.186 19.000 -0.003 0.000 1.031 120 A HN 0.253 nan 8.150 nan 0.000 0.494 121 K N 3.204 123.579 120.400 -0.042 0.000 2.270 121 K HA 0.301 4.621 4.320 0.000 0.000 0.276 121 K C -1.724 174.856 176.600 -0.034 0.000 1.023 121 K CA -2.109 54.150 56.287 -0.046 0.000 0.955 121 K CB 0.647 33.101 32.500 -0.077 0.000 0.975 121 K HN 0.407 nan 8.250 nan 0.000 0.471 122 P HA -0.109 nan 4.420 nan 0.000 0.249 122 P C -0.035 177.254 177.300 -0.018 0.000 1.227 122 P CA 0.518 63.606 63.100 -0.019 0.000 0.753 122 P CB -0.392 31.299 31.700 -0.015 0.000 0.966 123 L N -2.600 118.608 121.223 -0.026 0.000 2.456 123 L HA 0.436 4.776 4.340 0.000 0.000 0.257 123 L C 0.372 177.237 176.870 -0.008 0.000 1.162 123 L CA -0.978 53.849 54.840 -0.022 0.000 0.808 123 L CB 0.635 42.667 42.059 -0.045 0.000 1.136 123 L HN -0.310 nan 8.230 nan 0.000 0.466 124 K N 0.756 121.157 120.400 0.003 0.000 2.237 124 K HA 0.410 4.730 4.320 0.000 0.000 0.270 124 K C -1.034 175.586 176.600 0.034 0.000 1.015 124 K CA -0.390 55.908 56.287 0.018 0.000 0.949 124 K CB 1.439 33.950 32.500 0.019 0.000 0.976 124 K HN 0.539 nan 8.250 nan 0.000 0.472 125 V N 5.470 125.429 119.914 0.075 0.000 2.568 125 V HA 0.205 4.325 4.120 0.000 0.000 0.276 125 V C -1.181 175.016 176.094 0.173 0.000 1.002 125 V CA -0.743 61.620 62.300 0.105 0.000 0.879 125 V CB 1.473 33.374 31.823 0.130 0.000 1.040 125 V HN 0.486 nan 8.190 nan 0.000 0.457 126 V N 6.653 126.622 119.914 0.092 0.000 2.555 126 V HA 0.854 4.974 4.120 0.000 0.000 0.286 126 V C 0.773 176.863 176.094 -0.008 0.000 1.044 126 V CA 0.868 63.210 62.300 0.071 0.000 1.026 126 V CB 0.778 32.612 31.823 0.018 0.000 0.981 126 V HN 1.164 nan 8.190 nan 0.000 0.480 127 A N 3.132 125.925 122.820 -0.046 0.000 2.533 127 A HA 0.647 4.967 4.320 0.000 0.000 0.293 127 A C 0.311 177.770 177.584 -0.207 0.000 1.228 127 A CA -0.449 51.462 52.037 -0.212 0.000 0.689 127 A CB 1.051 19.701 19.000 -0.583 0.000 1.303 127 A HN 0.787 nan 8.150 nan 0.000 0.444 128 H N -0.586 118.428 119.070 -0.094 0.000 2.639 128 H HA 0.525 5.081 4.556 0.000 0.000 0.267 128 H C 0.413 175.745 175.328 0.007 0.000 0.958 128 H CA 1.256 57.321 56.048 0.028 0.000 1.221 128 H CB 0.969 30.819 29.762 0.146 0.000 1.446 128 H HN 0.949 nan 8.280 nan 0.000 0.512 129 A N 0.544 123.343 122.820 -0.035 0.000 2.573 129 A HA 0.445 4.765 4.320 0.000 0.000 0.299 129 A C -1.803 175.676 177.584 -0.175 0.000 1.060 129 A CA -0.665 51.350 52.037 -0.037 0.000 0.736 129 A CB 0.229 19.119 19.000 -0.183 0.000 1.280 129 A HN 0.059 nan 8.150 nan 0.000 0.401 130 F N 1.341 121.262 119.950 -0.050 0.000 2.450 130 F HA 0.633 5.160 4.527 0.000 0.000 0.332 130 F C 1.174 176.946 175.800 -0.047 0.000 1.093 130 F CA -0.513 57.464 58.000 -0.039 0.000 1.003 130 F CB 2.269 41.250 39.000 -0.033 0.000 1.151 130 F HN 0.574 nan 8.300 nan 0.000 0.474 131 S N 1.828 117.593 115.700 0.109 0.000 2.572 131 S HA 0.076 4.546 4.470 0.000 0.000 0.279 131 S C 1.297 175.941 174.600 0.073 0.000 1.341 131 S CA -0.606 57.629 58.200 0.057 0.000 1.043 131 S CB 0.812 64.029 63.200 0.027 0.000 0.887 131 S HN 0.621 nan 8.310 nan 0.000 0.516 132 K N 2.550 122.972 120.400 0.037 0.000 2.034 132 K HA -0.128 4.192 4.320 0.000 0.000 0.214 132 K C 2.482 179.096 176.600 0.023 0.000 1.051 132 K CA 2.262 58.562 56.287 0.022 0.000 0.931 132 K CB -0.990 31.514 32.500 0.007 0.000 0.715 132 K HN 0.759 nan 8.250 nan 0.000 0.446 133 S N 0.261 115.974 115.700 0.022 0.000 2.368 133 S HA -0.110 4.360 4.470 0.000 0.000 0.225 133 S C 2.259 176.878 174.600 0.031 0.000 1.030 133 S CA 1.137 59.349 58.200 0.019 0.000 0.999 133 S CB -0.627 62.582 63.200 0.014 0.000 0.844 133 S HN 0.282 nan 8.310 nan 0.000 0.459 134 A N 2.444 125.297 122.820 0.054 0.000 1.902 134 A HA 0.092 4.412 4.320 0.000 0.000 0.217 134 A C 2.284 179.932 177.584 0.106 0.000 1.181 134 A CA 1.379 53.466 52.037 0.083 0.000 0.623 134 A CB -0.949 18.115 19.000 0.107 0.000 0.818 134 A HN 0.486 nan 8.150 nan 0.000 0.443 135 L N -0.019 121.269 121.223 0.107 0.000 2.021 135 L HA -0.215 4.125 4.340 0.000 0.000 0.215 135 L C 2.327 179.183 176.870 -0.023 0.000 1.074 135 L CA 2.522 57.373 54.840 0.017 0.000 0.760 135 L CB -1.024 41.016 42.059 -0.031 0.000 0.889 135 L HN 0.433 nan 8.230 nan 0.000 0.433 136 E N -0.095 120.100 120.200 -0.008 0.000 2.046 136 E HA -0.168 4.182 4.350 0.000 0.000 0.190 136 E C 2.091 178.684 176.600 -0.011 0.000 0.982 136 E CA 0.775 57.164 56.400 -0.018 0.000 0.800 136 E CB -0.232 29.460 29.700 -0.013 0.000 0.756 136 E HN 0.506 nan 8.360 nan 0.000 0.449 137 K N 0.706 121.108 120.400 0.003 0.000 2.074 137 K HA -0.175 4.145 4.320 0.000 0.000 0.209 137 K C 2.288 178.888 176.600 0.001 0.000 1.048 137 K CA 1.577 57.866 56.287 0.003 0.000 0.926 137 K CB -0.305 32.201 32.500 0.010 0.000 0.713 137 K HN 0.105 nan 8.250 nan 0.000 0.444 138 L N -0.135 121.093 121.223 0.009 0.000 2.270 138 L HA 0.056 4.396 4.340 0.000 0.000 0.210 138 L C 2.048 178.905 176.870 -0.022 0.000 1.104 138 L CA 1.362 56.206 54.840 0.005 0.000 0.804 138 L CB -0.223 41.862 42.059 0.044 0.000 0.937 138 L HN -0.110 nan 8.230 nan 0.000 0.450 139 K N 0.775 121.151 120.400 -0.039 0.000 2.032 139 K HA -0.038 4.282 4.320 0.000 0.000 0.209 139 K C 1.329 177.906 176.600 -0.038 0.000 1.048 139 K CA 1.315 57.568 56.287 -0.056 0.000 0.927 139 K CB -0.283 32.180 32.500 -0.062 0.000 0.712 139 K HN 0.497 nan 8.250 nan 0.000 0.441 140 A N -0.373 122.431 122.820 -0.027 0.000 3.117 140 A HA 0.429 4.749 4.320 0.000 0.000 0.255 140 A C 0.433 178.006 177.584 -0.018 0.000 1.583 140 A CA 0.624 52.649 52.037 -0.021 0.000 1.234 140 A CB -0.310 18.680 19.000 -0.017 0.000 1.076 140 A HN 0.415 nan 8.150 nan 0.000 0.653 141 A N -1.743 121.065 122.820 -0.019 0.000 2.431 141 A HA 0.510 4.830 4.320 0.000 0.000 0.149 141 A C 0.797 178.371 177.584 -0.018 0.000 1.903 141 A CA 0.874 52.901 52.037 -0.017 0.000 1.329 141 A CB -0.502 18.490 19.000 -0.014 0.000 1.467 141 A HN 1.912 nan 8.150 nan 0.000 0.352 142 G N -1.186 107.601 108.800 -0.021 0.000 2.570 142 G HA2 0.606 4.566 3.960 0.000 0.000 0.310 142 G HA3 0.606 4.566 3.960 0.000 0.000 0.310 142 G C -0.298 174.585 174.900 -0.029 0.000 1.266 142 G CA 0.295 45.383 45.100 -0.020 0.000 0.825 142 G HN 1.234 nan 8.290 nan 0.000 0.483 143 G N -0.759 108.027 108.800 -0.023 0.000 2.400 143 G HA2 0.650 4.610 3.960 0.000 0.000 0.333 143 G HA3 0.650 4.610 3.960 0.000 0.000 0.333 143 G C -0.862 174.019 174.900 -0.032 0.000 1.143 143 G CA -0.412 44.667 45.100 -0.034 0.000 0.914 143 G HN 0.829 nan 8.290 nan 0.000 0.480 144 E N 1.374 121.526 120.200 -0.080 0.000 2.361 144 E HA 0.443 4.793 4.350 0.000 0.000 0.270 144 E C -2.947 173.556 176.600 -0.162 0.000 0.911 144 E CA -1.565 54.758 56.400 -0.129 0.000 0.818 144 E CB 2.357 31.837 29.700 -0.367 0.000 1.332 144 E HN 0.339 nan 8.360 nan 0.000 0.402 145 P HA 0.332 nan 4.420 nan 0.000 0.289 145 P C -0.703 176.666 177.300 0.115 0.000 1.293 145 P CA -0.806 62.300 63.100 0.011 0.000 0.897 145 P CB 1.505 33.224 31.700 0.030 0.000 1.166 146 V N 1.544 121.499 119.914 0.068 0.000 3.556 146 V HA 0.258 4.378 4.120 0.000 0.000 0.292 146 V C 0.277 176.388 176.094 0.030 0.000 1.030 146 V CA -0.692 61.682 62.300 0.125 0.000 1.009 146 V CB 0.731 32.592 31.823 0.063 0.000 1.242 146 V HN 0.497 nan 8.190 nan 0.000 0.431 147 L N 2.022 123.226 121.223 -0.033 0.000 2.474 147 L HA 0.207 4.547 4.340 0.000 0.000 0.259 147 L C 1.242 178.044 176.870 -0.113 0.000 1.232 147 L CA 0.232 54.941 54.840 -0.218 0.000 0.821 147 L CB -0.843 41.066 42.059 -0.249 0.000 1.108 147 L HN 0.514 nan 8.230 nan 0.000 0.495 148 L N -2.064 119.077 121.223 -0.136 0.000 1.943 148 L HA -0.019 4.321 4.340 0.000 0.000 0.215 148 L C 1.629 178.507 176.870 0.013 0.000 1.074 148 L CA 2.327 57.149 54.840 -0.031 0.000 0.759 148 L CB -1.804 40.257 42.059 0.004 0.000 0.888 148 L HN 1.073 nan 8.230 nan 0.000 0.433 149 E N -1.103 119.126 120.200 0.049 0.000 2.142 149 E HA 0.266 4.616 4.350 0.000 0.000 0.282 149 E C -0.077 176.588 176.600 0.107 0.000 1.062 149 E CA 0.642 57.086 56.400 0.072 0.000 2.109 149 E CB -0.842 28.890 29.700 0.054 0.000 2.783 149 E HN 0.502 nan 8.360 nan 0.000 1.124 150 A N 0.000 122.883 122.820 0.105 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.108 52.037 0.119 0.000 0.836 150 A CB 0.000 19.052 19.000 0.087 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486