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 1sk1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAX GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLKKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.499 175.510 -0.018 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 4 I N 1.694 122.248 120.570 -0.027 0.000 2.545 4 I HA 0.455 4.625 4.170 0.000 0.000 0.292 4 I C -0.346 175.742 176.117 -0.048 0.000 1.040 4 I CA -0.629 60.653 61.300 -0.031 0.000 1.068 4 I CB 2.316 40.295 38.000 -0.036 0.000 1.251 4 I HN 0.244 nan 8.210 nan 0.000 0.424 5 T N 6.423 120.948 114.554 -0.049 0.000 2.841 5 T HA 0.575 4.925 4.350 0.000 0.000 0.283 5 T C -0.683 173.956 174.700 -0.102 0.000 1.000 5 T CA -0.409 61.628 62.100 -0.106 0.000 0.977 5 T CB 2.004 70.792 68.868 -0.134 0.000 0.979 5 T HN 0.435 nan 8.240 nan 0.000 0.446 6 I N 2.682 123.163 120.570 -0.148 0.000 2.465 6 I HA 0.474 4.644 4.170 0.000 0.000 0.291 6 I C -1.373 174.679 176.117 -0.108 0.000 1.014 6 I CA -1.207 60.056 61.300 -0.061 0.000 1.093 6 I CB 1.223 39.201 38.000 -0.037 0.000 1.267 6 I HN 0.627 nan 8.210 nan 0.000 0.431 7 Y N 6.840 127.186 120.300 0.077 0.000 2.556 7 Y HA 0.277 4.827 4.550 0.000 0.000 0.352 7 Y C -0.076 175.976 175.900 0.254 0.000 1.006 7 Y CA -0.050 58.134 58.100 0.141 0.000 1.277 7 Y CB -0.046 38.399 38.460 -0.024 0.000 1.136 7 Y HN 0.505 nan 8.280 nan 0.000 0.523 8 H N 2.773 122.043 119.070 0.334 0.000 2.524 8 H HA 0.413 4.969 4.556 0.000 0.000 0.353 8 H C -1.137 174.372 175.328 0.302 0.000 1.136 8 H CA -1.296 54.903 56.048 0.252 0.000 1.193 8 H CB 1.198 31.026 29.762 0.111 0.000 1.558 8 H HN 0.504 nan 8.280 nan 0.000 0.515 9 N N 5.584 124.215 118.700 -0.114 0.000 2.564 9 N HA 0.228 4.968 4.740 0.000 0.000 0.248 9 N C -2.185 172.984 175.510 -0.568 0.000 0.986 9 N CA -2.375 50.517 53.050 -0.263 0.000 0.921 9 N CB 1.632 40.140 38.487 0.036 0.000 1.136 9 N HN 0.419 nan 8.380 nan 0.000 0.509 10 P HA -0.018 nan 4.420 nan 0.000 0.223 10 P C 0.130 177.352 177.300 -0.130 0.000 1.144 10 P CA 0.660 63.531 63.100 -0.382 0.000 0.783 10 P CB 0.237 31.848 31.700 -0.148 0.000 0.771 14 T N 1.282 115.878 114.554 0.071 0.000 2.720 14 T HA -0.098 4.252 4.350 0.000 0.000 0.268 14 T C 2.469 177.229 174.700 0.100 0.000 1.037 14 T CA 2.127 64.272 62.100 0.073 0.000 1.144 14 T CB -0.216 68.683 68.868 0.051 0.000 0.864 14 T HN 0.281 nan 8.240 nan 0.000 0.444 15 S N 0.405 116.184 115.700 0.131 0.000 2.371 15 S HA -0.040 4.430 4.470 0.000 0.000 0.224 15 S C 2.221 176.985 174.600 0.273 0.000 1.029 15 S CA 0.768 59.103 58.200 0.224 0.000 0.978 15 S CB -0.124 63.234 63.200 0.262 0.000 0.833 15 S HN 0.407 nan 8.310 nan 0.000 0.466 16 R N 1.057 121.712 120.500 0.257 0.000 2.073 16 R HA -0.006 4.334 4.340 0.000 0.000 0.234 16 R C 2.133 178.526 176.300 0.155 0.000 1.134 16 R CA 1.587 57.826 56.100 0.231 0.000 0.952 16 R CB -0.467 29.940 30.300 0.178 0.000 0.850 16 R HN 0.410 nan 8.270 nan 0.000 0.433 17 N N -0.022 118.770 118.700 0.154 0.000 2.120 17 N HA -0.114 4.626 4.740 0.000 0.000 0.188 17 N C 1.707 177.262 175.510 0.076 0.000 1.024 17 N CA 1.662 54.830 53.050 0.197 0.000 0.852 17 N CB -0.438 38.172 38.487 0.204 0.000 1.003 17 N HN 0.190 nan 8.380 nan 0.000 0.424 18 T N 1.917 116.489 114.554 0.030 0.000 2.746 18 T HA -0.108 4.242 4.350 0.000 0.000 0.267 18 T C 1.960 176.612 174.700 -0.080 0.000 1.039 18 T CA 0.606 62.679 62.100 -0.044 0.000 1.142 18 T CB -0.332 68.535 68.868 -0.001 0.000 0.866 18 T HN 0.087 nan 8.240 nan 0.000 0.444 19 L N 1.593 122.780 121.223 -0.061 0.000 2.046 19 L HA -0.048 4.292 4.340 0.000 0.000 0.208 19 L C 2.239 179.064 176.870 -0.074 0.000 1.077 19 L CA 1.821 56.584 54.840 -0.127 0.000 0.747 19 L CB -0.683 41.208 42.059 -0.281 0.000 0.896 19 L HN 0.072 nan 8.230 nan 0.000 0.432 20 E N -0.734 119.470 120.200 0.006 0.000 2.150 20 E HA -0.198 4.152 4.350 0.000 0.000 0.193 20 E C 2.240 178.817 176.600 -0.039 0.000 0.985 20 E CA 1.385 57.843 56.400 0.098 0.000 0.814 20 E CB -0.355 29.535 29.700 0.317 0.000 0.752 20 E HN 0.573 nan 8.360 nan 0.000 0.466 21 M N 0.085 119.467 119.600 -0.364 0.000 2.175 21 M HA -0.094 4.386 4.480 0.000 0.000 0.264 21 M C 2.251 178.394 176.300 -0.262 0.000 1.063 21 M CA 1.022 55.962 55.300 -0.601 0.000 1.119 21 M CB -0.181 31.980 32.600 -0.730 0.000 1.377 21 M HN 0.050 nan 8.290 nan 0.000 0.415 22 I N -0.309 120.159 120.570 -0.171 0.000 2.142 22 I HA -0.326 3.845 4.170 0.000 0.000 0.240 22 I C 2.427 178.498 176.117 -0.076 0.000 1.078 22 I CA 1.470 62.704 61.300 -0.109 0.000 1.343 22 I CB -0.414 37.531 38.000 -0.092 0.000 1.046 22 I HN 0.250 nan 8.210 nan 0.000 0.405 23 R N 0.445 120.911 120.500 -0.058 0.000 2.105 23 R HA -0.194 4.146 4.340 0.000 0.000 0.239 23 R C 2.038 178.335 176.300 -0.006 0.000 1.135 23 R CA 1.595 57.681 56.100 -0.024 0.000 0.967 23 R CB -0.632 29.666 30.300 -0.003 0.000 0.861 23 R HN 0.482 nan 8.270 nan 0.000 0.442 24 N N 0.715 119.415 118.700 0.000 0.000 2.520 24 N HA -0.099 4.641 4.740 0.000 0.000 0.185 24 N C 1.028 176.539 175.510 0.000 0.000 1.068 24 N CA 0.952 54.023 53.050 0.036 0.000 0.911 24 N CB 0.190 38.743 38.487 0.111 0.000 0.961 24 N HN 0.192 nan 8.380 nan 0.000 0.446 25 S N -1.134 114.546 115.700 -0.033 0.000 2.593 25 S HA 0.217 4.687 4.470 0.000 0.000 0.217 25 S C 1.214 175.803 174.600 -0.018 0.000 0.966 25 S CA 0.462 58.644 58.200 -0.030 0.000 0.914 25 S CB 0.394 63.566 63.200 -0.047 0.000 0.776 25 S HN 0.363 nan 8.310 nan 0.000 0.523 26 G N 0.745 109.537 108.800 -0.013 0.000 2.134 26 G HA2 -0.160 3.800 3.960 0.000 0.000 0.209 26 G HA3 -0.160 3.800 3.960 0.000 0.000 0.209 26 G C 0.085 174.977 174.900 -0.014 0.000 0.993 26 G CA 0.170 45.265 45.100 -0.009 0.000 0.669 26 G HN 1.380 nan 8.290 nan 0.000 0.519 27 T N -2.293 112.248 114.554 -0.022 0.000 2.900 27 T HA 0.659 5.009 4.350 0.000 0.000 0.295 27 T C -0.734 173.948 174.700 -0.030 0.000 1.044 27 T CA -0.203 61.883 62.100 -0.024 0.000 0.995 27 T CB 2.718 71.571 68.868 -0.025 0.000 1.072 27 T HN 0.372 nan 8.240 nan 0.000 0.473 28 E N 3.664 123.847 120.200 -0.028 0.000 2.115 28 E HA 0.509 4.859 4.350 0.000 0.000 0.282 28 E C -2.236 174.339 176.600 -0.041 0.000 0.987 28 E CA -2.059 54.320 56.400 -0.034 0.000 0.797 28 E CB 0.810 30.494 29.700 -0.026 0.000 1.086 28 E HN 0.580 nan 8.360 nan 0.000 0.397 29 P HA 0.192 nan 4.420 nan 0.000 0.278 29 P C -0.603 176.659 177.300 -0.064 0.000 1.258 29 P CA -0.613 62.450 63.100 -0.061 0.000 0.811 29 P CB 0.784 32.438 31.700 -0.077 0.000 1.063 30 T N 1.657 116.170 114.554 -0.068 0.000 2.853 30 T HA 0.229 4.579 4.350 0.000 0.000 0.298 30 T C 0.526 175.166 174.700 -0.100 0.000 0.978 30 T CA 0.342 62.396 62.100 -0.075 0.000 1.152 30 T CB -0.449 68.371 68.868 -0.080 0.000 0.914 30 T HN 0.191 nan 8.240 nan 0.000 0.539 31 I N 4.492 125.015 120.570 -0.078 0.000 2.339 31 I HA 0.400 4.570 4.170 0.000 0.000 0.290 31 I C -0.073 176.012 176.117 -0.054 0.000 0.994 31 I CA -0.556 60.706 61.300 -0.063 0.000 1.191 31 I CB 1.148 39.135 38.000 -0.022 0.000 1.343 31 I HN 0.456 nan 8.210 nan 0.000 0.458 32 I N 7.162 127.672 120.570 -0.100 0.000 2.330 32 I HA 0.264 4.434 4.170 0.000 0.000 0.289 32 I C -0.144 176.028 176.117 0.091 0.000 1.001 32 I CA -0.564 60.691 61.300 -0.074 0.000 1.193 32 I CB 1.320 39.147 38.000 -0.289 0.000 1.345 32 I HN 0.372 nan 8.210 nan 0.000 0.461 33 L N 7.438 128.709 121.223 0.080 0.000 2.404 33 L HA 0.058 4.398 4.340 0.000 0.000 0.277 33 L C 1.079 177.965 176.870 0.026 0.000 1.184 33 L CA -0.300 54.567 54.840 0.045 0.000 1.013 33 L CB -0.465 41.588 42.059 -0.010 0.000 1.318 33 L HN 0.701 nan 8.230 nan 0.000 0.435 34 Y N 0.917 121.293 120.300 0.127 0.000 2.403 34 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 34 Y C 1.695 177.647 175.900 0.087 0.000 1.143 34 Y CA 0.583 58.782 58.100 0.165 0.000 1.257 34 Y CB -0.396 38.211 38.460 0.246 0.000 0.984 34 Y HN 0.370 nan 8.280 nan 0.000 0.550 35 L N 1.065 121.883 121.223 -0.675 0.000 2.141 35 L HA -0.146 4.194 4.340 0.000 0.000 0.209 35 L C 2.382 179.161 176.870 -0.152 0.000 1.094 35 L CA 1.956 56.541 54.840 -0.426 0.000 0.763 35 L CB -0.466 41.324 42.059 -0.447 0.000 0.908 35 L HN 0.486 nan 8.230 nan 0.000 0.437 36 E N -1.422 118.712 120.200 -0.110 0.000 2.340 36 E HA 0.044 4.394 4.350 0.000 0.000 0.198 36 E C 0.215 176.816 176.600 0.002 0.000 0.961 36 E CA 0.098 56.471 56.400 -0.044 0.000 0.905 36 E CB 0.173 29.849 29.700 -0.040 0.000 0.884 36 E HN 0.360 nan 8.360 nan 0.000 0.491 37 N N 2.610 121.330 118.700 0.034 0.000 2.757 37 N HA 0.224 4.964 4.740 0.000 0.000 0.296 37 N C -2.616 172.983 175.510 0.148 0.000 1.874 37 N CA -1.103 51.991 53.050 0.074 0.000 0.885 37 N CB 1.372 39.897 38.487 0.064 0.000 1.242 37 N HN 0.150 nan 8.380 nan 0.000 0.488 38 P HA 0.132 nan 4.420 nan 0.000 0.270 38 P C -2.377 175.020 177.300 0.162 0.000 1.223 38 P CA -0.622 62.590 63.100 0.187 0.000 0.785 38 P CB -0.171 31.604 31.700 0.125 0.000 0.923 39 P HA -0.002 nan 4.420 nan 0.000 0.269 39 P C 0.286 177.619 177.300 0.054 0.000 1.215 39 P CA 0.079 63.242 63.100 0.105 0.000 0.780 39 P CB 0.244 31.928 31.700 -0.025 0.000 0.898 40 S N 1.417 117.145 115.700 0.048 0.000 2.596 40 S HA 0.085 4.555 4.470 0.000 0.000 0.260 40 S C 1.465 176.070 174.600 0.007 0.000 1.336 40 S CA -0.367 57.848 58.200 0.025 0.000 0.993 40 S CB 0.624 63.839 63.200 0.025 0.000 0.923 40 S HN 0.527 nan 8.310 nan 0.000 0.567 41 R N 0.413 120.913 120.500 0.001 0.000 2.083 41 R HA -0.142 4.198 4.340 0.000 0.000 0.237 41 R C 1.288 177.582 176.300 -0.009 0.000 1.137 41 R CA 2.161 58.256 56.100 -0.008 0.000 0.951 41 R CB -0.614 29.679 30.300 -0.011 0.000 0.851 41 R HN 0.770 nan 8.270 nan 0.000 0.434 42 D N 0.019 120.417 120.400 -0.003 0.000 2.117 42 D HA -0.170 4.470 4.640 0.000 0.000 0.197 42 D C 1.786 178.084 176.300 -0.003 0.000 0.987 42 D CA 1.091 55.089 54.000 -0.003 0.000 0.829 42 D CB -0.236 40.566 40.800 0.002 0.000 0.961 42 D HN 0.241 nan 8.370 nan 0.000 0.460 43 E N 0.719 120.921 120.200 0.004 0.000 2.077 43 E HA -0.144 4.206 4.350 0.000 0.000 0.193 43 E C 1.950 178.531 176.600 -0.032 0.000 0.989 43 E CA 0.472 56.875 56.400 0.006 0.000 0.800 43 E CB -0.435 29.288 29.700 0.038 0.000 0.746 43 E HN 0.167 nan 8.360 nan 0.000 0.452 44 L N -0.353 120.842 121.223 -0.046 0.000 2.056 44 L HA -0.080 4.260 4.340 0.000 0.000 0.207 44 L C 2.277 179.111 176.870 -0.060 0.000 1.078 44 L CA 1.317 56.108 54.840 -0.081 0.000 0.749 44 L CB -0.627 41.392 42.059 -0.067 0.000 0.901 44 L HN 0.081 nan 8.230 nan 0.000 0.433 45 V N -0.005 119.888 119.914 -0.035 0.000 2.332 45 V HA -0.333 3.787 4.120 0.000 0.000 0.248 45 V C 2.660 178.739 176.094 -0.025 0.000 1.055 45 V CA 2.175 64.459 62.300 -0.026 0.000 1.038 45 V CB -0.703 31.111 31.823 -0.016 0.000 0.651 45 V HN 0.544 nan 8.190 nan 0.000 0.450 46 K N -0.121 120.266 120.400 -0.021 0.000 2.057 46 K HA -0.153 4.167 4.320 0.000 0.000 0.207 46 K C 2.151 178.736 176.600 -0.024 0.000 1.049 46 K CA 1.506 57.783 56.287 -0.016 0.000 0.931 46 K CB -0.232 32.266 32.500 -0.004 0.000 0.714 46 K HN 0.388 nan 8.250 nan 0.000 0.440 47 L N 0.841 122.037 121.223 -0.045 0.000 2.012 47 L HA -0.232 4.108 4.340 0.000 0.000 0.210 47 L C 2.449 179.284 176.870 -0.058 0.000 1.073 47 L CA 1.371 56.173 54.840 -0.064 0.000 0.748 47 L CB -0.440 41.533 42.059 -0.144 0.000 0.891 47 L HN 0.243 nan 8.230 nan 0.000 0.431 48 I N -0.299 120.235 120.570 -0.059 0.000 2.226 48 I HA -0.284 3.886 4.170 0.000 0.000 0.245 48 I C 2.818 178.919 176.117 -0.028 0.000 1.100 48 I CA 1.167 62.440 61.300 -0.045 0.000 1.374 48 I CB -0.493 37.484 38.000 -0.038 0.000 1.057 48 I HN 0.206 nan 8.210 nan 0.000 0.413 49 A N 0.619 123.426 122.820 -0.022 0.000 1.883 49 A HA -0.256 4.064 4.320 0.000 0.000 0.217 49 A C 1.942 179.519 177.584 -0.012 0.000 1.186 49 A CA 2.245 54.273 52.037 -0.013 0.000 0.624 49 A CB -0.649 18.345 19.000 -0.010 0.000 0.822 49 A HN 0.357 nan 8.150 nan 0.000 0.444 50 D N -0.516 119.876 120.400 -0.013 0.000 2.178 50 D HA -0.083 4.557 4.640 0.000 0.000 0.202 50 D C 1.835 178.128 176.300 -0.011 0.000 0.974 50 D CA 1.066 55.061 54.000 -0.009 0.000 0.841 50 D CB -0.335 40.462 40.800 -0.004 0.000 0.953 50 D HN 0.489 nan 8.370 nan 0.000 0.478 51 M N -0.532 119.057 119.600 -0.018 0.000 2.619 51 M HA 0.071 4.551 4.480 0.000 0.000 0.251 51 M C 1.108 177.399 176.300 -0.015 0.000 1.106 51 M CA 0.614 55.903 55.300 -0.019 0.000 1.086 51 M CB 0.143 32.725 32.600 -0.031 0.000 1.465 51 M HN 0.045 nan 8.290 nan 0.000 0.506 52 G N 2.949 111.741 108.800 -0.012 0.000 2.283 52 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 52 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 52 G C 0.092 174.988 174.900 -0.008 0.000 1.029 52 G CA 0.744 45.839 45.100 -0.009 0.000 0.840 52 G HN 0.660 nan 8.290 nan 0.000 0.505 53 I N -2.751 117.812 120.570 -0.011 0.000 3.023 53 I HA 0.860 5.030 4.170 0.000 0.000 0.312 53 I C 0.647 176.762 176.117 -0.004 0.000 1.056 53 I CA -0.706 60.589 61.300 -0.008 0.000 1.033 53 I CB 1.932 39.925 38.000 -0.013 0.000 1.233 53 I HN 0.256 nan 8.210 nan 0.000 0.462 54 S N 1.966 117.668 115.700 0.002 0.000 2.600 54 S HA 0.230 4.700 4.470 0.000 0.000 0.265 54 S C 1.006 175.611 174.600 0.009 0.000 1.325 54 S CA -0.620 57.585 58.200 0.009 0.000 1.002 54 S CB 1.629 64.841 63.200 0.019 0.000 0.921 54 S HN 0.553 nan 8.310 nan 0.000 0.554 55 V N 1.733 121.657 119.914 0.016 0.000 2.332 55 V HA -0.182 3.938 4.120 0.000 0.000 0.248 55 V C 2.893 179.007 176.094 0.032 0.000 1.055 55 V CA 2.419 64.731 62.300 0.020 0.000 1.038 55 V CB -1.092 30.749 31.823 0.029 0.000 0.651 55 V HN 0.973 nan 8.190 nan 0.000 0.450 56 R N 0.224 120.753 120.500 0.047 0.000 2.120 56 R HA -0.113 4.227 4.340 0.000 0.000 0.234 56 R C 2.169 178.497 176.300 0.047 0.000 1.123 56 R CA 1.430 57.570 56.100 0.066 0.000 0.975 56 R CB -0.392 29.956 30.300 0.081 0.000 0.866 56 R HN 0.491 nan 8.270 nan 0.000 0.446 57 A N 0.610 123.446 122.820 0.026 0.000 2.121 57 A HA -0.106 4.214 4.320 0.000 0.000 0.218 57 A C 1.855 179.434 177.584 -0.007 0.000 1.154 57 A CA 0.798 52.841 52.037 0.009 0.000 0.679 57 A CB -0.274 18.727 19.000 0.002 0.000 0.795 57 A HN 0.375 nan 8.150 nan 0.000 0.458 58 L N -0.635 120.583 121.223 -0.008 0.000 2.492 58 L HA 0.290 4.630 4.340 0.000 0.000 0.223 58 L C 0.602 177.459 176.870 -0.022 0.000 1.132 58 L CA 0.463 55.285 54.840 -0.030 0.000 0.850 58 L CB -0.339 41.694 42.059 -0.042 0.000 0.966 58 L HN 0.305 nan 8.230 nan 0.000 0.454 59 L N 1.542 122.772 121.223 0.011 0.000 2.462 59 L HA 0.035 4.375 4.340 0.000 0.000 0.272 59 L C 0.400 177.237 176.870 -0.054 0.000 1.166 59 L CA -0.079 54.782 54.840 0.034 0.000 0.880 59 L CB 0.346 42.491 42.059 0.144 0.000 1.142 59 L HN 0.083 nan 8.230 nan 0.000 0.473 60 K N 4.995 125.354 120.400 -0.069 0.000 2.312 60 K HA 0.202 4.522 4.320 0.000 0.000 0.287 60 K C -0.347 176.029 176.600 -0.374 0.000 1.062 60 K CA -0.222 55.975 56.287 -0.150 0.000 0.934 60 K CB 0.635 33.102 32.500 -0.054 0.000 1.027 60 K HN 0.337 nan 8.250 nan 0.000 0.478 61 K N 2.632 122.693 120.400 -0.566 0.000 2.155 61 K HA 0.114 4.434 4.320 0.000 0.000 0.237 61 K C -0.058 176.278 176.600 -0.440 0.000 1.040 61 K CA -0.197 55.494 56.287 -0.994 0.000 0.912 61 K CB 0.406 32.426 32.500 -0.800 0.000 1.137 61 K HN 1.005 nan 8.250 nan 0.000 0.498 62 N N -1.546 116.982 118.700 -0.287 0.000 2.735 62 N HA -0.186 4.554 4.740 0.000 0.000 0.248 62 N C -1.031 174.445 175.510 -0.056 0.000 1.083 62 N CA 0.852 53.843 53.050 -0.098 0.000 0.703 62 N CB -2.014 36.418 38.487 -0.091 0.000 1.005 62 N HN 0.295 nan 8.380 nan 0.000 0.550 63 V N -4.963 114.935 119.914 -0.027 0.000 2.962 63 V HA 0.449 4.570 4.120 0.000 0.000 0.313 63 V C 1.564 177.673 176.094 0.025 0.000 1.099 63 V CA -0.241 62.059 62.300 0.001 0.000 0.971 63 V CB 1.758 33.583 31.823 0.004 0.000 1.028 63 V HN 0.258 nan 8.190 nan 0.000 0.430 64 E N 2.164 122.365 120.200 0.001 0.000 2.049 64 E HA -0.138 4.212 4.350 0.000 0.000 0.198 64 E C -0.700 175.860 176.600 -0.066 0.000 1.007 64 E CA 2.526 58.913 56.400 -0.022 0.000 0.809 64 E CB -0.667 29.020 29.700 -0.022 0.000 0.749 64 E HN 0.817 nan 8.360 nan 0.000 0.450 65 P HA -0.180 nan 4.420 nan 0.000 0.218 65 P C 1.074 178.226 177.300 -0.247 0.000 1.149 65 P CA 1.226 64.162 63.100 -0.273 0.000 0.817 65 P CB -0.287 31.179 31.700 -0.390 0.000 0.785 66 Y N 1.608 121.772 120.300 -0.227 0.000 2.128 66 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 66 Y C 2.310 178.098 175.900 -0.187 0.000 1.154 66 Y CA 1.909 59.880 58.100 -0.215 0.000 1.149 66 Y CB -0.523 37.857 38.460 -0.132 0.000 0.976 66 Y HN -0.037 nan 8.280 nan 0.000 0.505 67 E N -0.343 119.872 120.200 0.025 0.000 2.015 67 E HA -0.243 4.107 4.350 0.000 0.000 0.191 67 E C 2.189 178.722 176.600 -0.112 0.000 0.991 67 E CA 1.647 58.040 56.400 -0.012 0.000 0.802 67 E CB -0.228 29.489 29.700 0.029 0.000 0.759 67 E HN 0.591 nan 8.360 nan 0.000 0.447 68 Q N 0.085 119.807 119.800 -0.130 0.000 2.230 68 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 68 Q C 1.898 177.786 176.000 -0.187 0.000 0.963 68 Q CA 0.653 56.376 55.803 -0.133 0.000 0.866 68 Q CB 0.153 28.820 28.738 -0.119 0.000 0.931 68 Q HN 0.282 nan 8.270 nan 0.000 0.452 69 L N -0.601 120.434 121.223 -0.314 0.000 2.591 69 L HA 0.167 4.507 4.340 0.000 0.000 0.228 69 L C 0.963 177.653 176.870 -0.299 0.000 1.133 69 L CA 0.249 54.855 54.840 -0.390 0.000 0.880 69 L CB 0.001 41.586 42.059 -0.790 0.000 1.033 69 L HN 0.333 nan 8.230 nan 0.000 0.450 70 G N 0.308 108.951 108.800 -0.262 0.000 2.176 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 70 G C 0.747 175.526 174.900 -0.202 0.000 1.024 70 G CA 0.217 45.230 45.100 -0.145 0.000 0.755 70 G HN 0.345 nan 8.290 nan 0.000 0.507 71 L N -0.593 120.244 121.223 -0.643 0.000 2.456 71 L HA 0.072 4.412 4.340 0.000 0.000 0.224 71 L C 3.025 179.547 176.870 -0.580 0.000 1.148 71 L CA 1.130 55.465 54.840 -0.841 0.000 0.825 71 L CB -0.502 40.878 42.059 -1.131 0.000 0.937 71 L HN 0.457 nan 8.230 nan 0.000 0.450 72 A N -0.100 122.396 122.820 -0.540 0.000 2.070 72 A HA -0.119 4.202 4.320 0.000 0.000 0.220 72 A C 1.002 178.607 177.584 0.035 0.000 1.159 72 A CA 0.808 52.784 52.037 -0.103 0.000 0.656 72 A CB -0.296 18.721 19.000 0.030 0.000 0.800 72 A HN 0.414 nan 8.150 nan 0.000 0.453 73 E N 0.195 120.441 120.200 0.075 0.000 2.343 73 E HA 0.190 4.540 4.350 0.000 0.000 0.269 73 E C -0.937 175.762 176.600 0.164 0.000 1.047 73 E CA -0.465 55.998 56.400 0.106 0.000 0.874 73 E CB 0.707 30.450 29.700 0.072 0.000 1.033 73 E HN 0.162 nan 8.360 nan 0.000 0.409 74 D N 2.487 122.931 120.400 0.073 0.000 2.713 74 D HA 0.037 4.677 4.640 0.000 0.000 0.229 74 D C -0.441 175.834 176.300 -0.042 0.000 1.136 74 D CA 0.219 54.259 54.000 0.066 0.000 1.010 74 D CB -0.161 40.665 40.800 0.043 0.000 1.084 74 D HN 0.247 nan 8.370 nan 0.000 0.495 75 K N 1.242 121.523 120.400 -0.199 0.000 2.619 75 K HA 0.182 4.502 4.320 0.000 0.000 0.201 75 K C -0.727 175.383 176.600 -0.816 0.000 1.090 75 K CA -0.357 55.626 56.287 -0.506 0.000 1.063 75 K CB 0.656 32.769 32.500 -0.645 0.000 0.810 75 K HN 0.103 nan 8.250 nan 0.000 0.506 76 F N 1.043 121.014 119.950 0.035 0.000 2.539 76 F HA 0.187 4.714 4.527 0.000 0.000 0.318 76 F C 0.872 176.695 175.800 0.038 0.000 1.135 76 F CA -1.168 56.867 58.000 0.058 0.000 0.915 76 F CB 1.572 40.637 39.000 0.108 0.000 1.176 76 F HN -0.110 nan 8.300 nan 0.000 0.440 77 T N -2.050 112.604 114.554 0.167 0.000 2.813 77 T HA 0.092 4.442 4.350 0.000 0.000 0.297 77 T C 0.766 175.533 174.700 0.111 0.000 1.036 77 T CA -0.521 61.639 62.100 0.100 0.000 1.044 77 T CB 0.860 69.758 68.868 0.049 0.000 0.993 77 T HN 0.496 nan 8.240 nan 0.000 0.535 78 D N 0.234 120.676 120.400 0.070 0.000 2.123 78 D HA -0.101 4.539 4.640 0.000 0.000 0.196 78 D C 1.791 178.113 176.300 0.037 0.000 0.992 78 D CA 1.224 55.258 54.000 0.056 0.000 0.833 78 D CB -0.223 40.598 40.800 0.036 0.000 0.954 78 D HN 0.626 nan 8.370 nan 0.000 0.455 79 D N 0.236 120.647 120.400 0.019 0.000 2.178 79 D HA -0.100 4.540 4.640 0.000 0.000 0.202 79 D C 1.999 178.276 176.300 -0.038 0.000 0.974 79 D CA 0.550 54.544 54.000 -0.009 0.000 0.841 79 D CB 0.038 40.829 40.800 -0.016 0.000 0.953 79 D HN 0.365 nan 8.370 nan 0.000 0.478 80 Q N 0.298 120.085 119.800 -0.022 0.000 2.084 80 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 80 Q C 2.521 178.441 176.000 -0.133 0.000 0.978 80 Q CA 0.806 56.545 55.803 -0.107 0.000 0.844 80 Q CB -0.009 28.767 28.738 0.063 0.000 0.898 80 Q HN 0.318 nan 8.270 nan 0.000 0.426 81 L N 0.044 121.304 121.223 0.062 0.000 2.056 81 L HA -0.185 4.155 4.340 0.000 0.000 0.207 81 L C 2.297 179.215 176.870 0.080 0.000 1.078 81 L CA 0.883 55.797 54.840 0.124 0.000 0.749 81 L CB -0.395 41.731 42.059 0.113 0.000 0.901 81 L HN 0.254 nan 8.230 nan 0.000 0.433 82 I N -0.018 120.568 120.570 0.026 0.000 2.163 82 I HA -0.326 3.844 4.170 0.000 0.000 0.243 82 I C 2.109 178.224 176.117 -0.003 0.000 1.085 82 I CA 1.379 62.686 61.300 0.011 0.000 1.347 82 I CB -0.373 37.623 38.000 -0.008 0.000 1.044 82 I HN 0.298 nan 8.210 nan 0.000 0.408 83 D N 0.285 120.642 120.400 -0.073 0.000 2.219 83 D HA -0.144 4.496 4.640 0.000 0.000 0.205 83 D C 2.073 178.345 176.300 -0.046 0.000 0.970 83 D CA 1.273 55.210 54.000 -0.105 0.000 0.851 83 D CB -0.102 40.583 40.800 -0.191 0.000 0.943 83 D HN 0.238 nan 8.370 nan 0.000 0.488 84 F N 0.837 120.817 119.950 0.050 0.000 2.146 84 F HA -0.017 4.510 4.527 0.000 0.000 0.298 84 F C 2.538 178.417 175.800 0.132 0.000 1.096 84 F CA 0.587 58.658 58.000 0.118 0.000 1.275 84 F CB -0.662 38.353 39.000 0.024 0.000 1.008 84 F HN -0.114 nan 8.300 nan 0.000 0.480 85 M N -0.555 119.192 119.600 0.244 0.000 2.080 85 M HA -0.257 4.223 4.480 0.000 0.000 0.260 85 M C 2.257 178.625 176.300 0.114 0.000 1.068 85 M CA 1.744 57.139 55.300 0.158 0.000 1.109 85 M CB -0.757 31.894 32.600 0.084 0.000 1.342 85 M HN 0.143 nan 8.290 nan 0.000 0.405 86 L N -0.510 120.754 121.223 0.067 0.000 2.083 86 L HA -0.229 4.111 4.340 0.000 0.000 0.209 86 L C 2.566 179.430 176.870 -0.010 0.000 1.083 86 L CA 0.955 55.811 54.840 0.026 0.000 0.752 86 L CB -0.612 41.448 42.059 0.002 0.000 0.899 86 L HN 0.337 nan 8.230 nan 0.000 0.433 87 Q N -1.005 118.771 119.800 -0.040 0.000 2.389 87 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 87 Q C 0.133 175.782 176.000 -0.585 0.000 0.944 87 Q CA 0.897 56.542 55.803 -0.264 0.000 0.908 87 Q CB 0.273 28.872 28.738 -0.233 0.000 1.002 87 Q HN 0.568 nan 8.270 nan 0.000 0.493 88 H N -1.195 117.932 119.070 0.096 0.000 2.490 88 H HA 0.213 4.769 4.556 0.000 0.000 0.230 88 H C -1.983 173.397 175.328 0.086 0.000 1.417 88 H CA -1.607 54.487 56.048 0.076 0.000 1.449 88 H CB 1.295 31.094 29.762 0.062 0.000 1.649 88 H HN -0.046 nan 8.280 nan 0.000 0.519 89 P HA -0.098 nan 4.420 nan 0.000 0.221 89 P C 1.688 179.136 177.300 0.246 0.000 1.145 89 P CA 0.686 63.898 63.100 0.187 0.000 0.795 89 P CB 0.436 32.227 31.700 0.152 0.000 0.775 90 I N -1.023 119.650 120.570 0.170 0.000 2.700 90 I HA -0.176 3.994 4.170 0.000 0.000 0.261 90 I C 1.520 177.737 176.117 0.167 0.000 1.219 90 I CA 0.934 62.332 61.300 0.163 0.000 1.463 90 I CB -0.121 37.928 38.000 0.082 0.000 1.092 90 I HN -0.103 nan 8.210 nan 0.000 0.452 91 L N 0.620 121.938 121.223 0.158 0.000 2.465 91 L HA 0.013 4.353 4.340 0.000 0.000 0.224 91 L C 0.736 177.656 176.870 0.083 0.000 1.145 91 L CA 0.321 55.231 54.840 0.117 0.000 0.834 91 L CB -0.203 41.937 42.059 0.135 0.000 0.944 91 L HN 0.128 nan 8.230 nan 0.000 0.451 92 I N 0.675 121.305 120.570 0.099 0.000 2.337 92 I HA 0.027 4.197 4.170 0.000 0.000 0.291 92 I C 0.515 176.562 176.117 -0.117 0.000 1.046 92 I CA -0.252 61.025 61.300 -0.039 0.000 1.324 92 I CB 0.343 38.278 38.000 -0.108 0.000 1.409 92 I HN 0.102 nan 8.210 nan 0.000 0.494 93 N N 6.942 125.577 118.700 -0.109 0.000 2.326 93 N HA 0.281 5.021 4.740 0.000 0.000 0.239 93 N C -0.447 174.952 175.510 -0.185 0.000 1.301 93 N CA 0.023 53.013 53.050 -0.100 0.000 0.909 93 N CB 0.688 39.132 38.487 -0.072 0.000 1.156 93 N HN 0.550 nan 8.380 nan 0.000 0.462 94 R N 0.324 120.760 120.500 -0.106 0.000 2.680 94 R HA 0.540 4.881 4.340 0.000 0.000 0.269 94 R C -3.314 172.985 176.300 -0.001 0.000 1.026 94 R CA -1.519 54.521 56.100 -0.099 0.000 0.889 94 R CB 0.974 31.257 30.300 -0.028 0.000 1.241 94 R HN 0.332 nan 8.270 nan 0.000 0.463 95 P HA 0.433 nan 4.420 nan 0.000 0.286 95 P C -0.342 176.967 177.300 0.017 0.000 1.261 95 P CA -0.646 62.485 63.100 0.052 0.000 0.821 95 P CB 1.265 33.041 31.700 0.127 0.000 1.013 96 I N 2.012 122.599 120.570 0.028 0.000 2.365 96 I HA 0.300 4.470 4.170 0.000 0.000 0.291 96 I C 0.109 176.322 176.117 0.161 0.000 1.004 96 I CA -0.721 60.609 61.300 0.051 0.000 1.311 96 I CB 1.370 39.336 38.000 -0.058 0.000 1.401 96 I HN 0.015 nan 8.210 nan 0.000 0.491 97 V N 6.860 126.830 119.914 0.094 0.000 2.656 97 V HA 0.435 4.555 4.120 0.000 0.000 0.307 97 V C -0.290 175.845 176.094 0.069 0.000 1.051 97 V CA -0.708 61.639 62.300 0.078 0.000 0.893 97 V CB 2.250 34.087 31.823 0.023 0.000 0.999 97 V HN 0.380 nan 8.190 nan 0.000 0.426 98 V N 3.777 123.733 119.914 0.070 0.000 2.448 98 V HA 0.780 4.900 4.120 0.000 0.000 0.295 98 V C 0.239 176.345 176.094 0.019 0.000 1.025 98 V CA -0.211 62.121 62.300 0.054 0.000 0.859 98 V CB 1.813 33.686 31.823 0.083 0.000 0.988 98 V HN 1.077 nan 8.190 nan 0.000 0.431 99 T N 2.029 116.588 114.554 0.010 0.000 2.864 99 T HA 0.536 4.887 4.350 0.000 0.000 0.289 99 T C -2.384 172.316 174.700 0.000 0.000 1.082 99 T CA -2.034 60.066 62.100 -0.002 0.000 1.009 99 T CB 2.205 71.067 68.868 -0.010 0.000 1.234 99 T HN 0.305 nan 8.240 nan 0.000 0.526 100 P HA 0.107 nan 4.420 nan 0.000 0.223 100 P C 1.272 178.571 177.300 -0.002 0.000 1.144 100 P CA 0.759 63.858 63.100 -0.002 0.000 0.783 100 P CB -0.012 31.686 31.700 -0.004 0.000 0.771 101 L N -3.058 118.162 121.223 -0.004 0.000 2.446 101 L HA 0.281 4.621 4.340 0.000 0.000 0.219 101 L C 1.240 178.109 176.870 -0.003 0.000 1.116 101 L CA 0.345 55.183 54.840 -0.004 0.000 0.844 101 L CB -0.306 41.749 42.059 -0.007 0.000 0.970 101 L HN 0.103 nan 8.230 nan 0.000 0.457 102 G N -1.115 107.685 108.800 -0.000 0.000 2.352 102 G HA2 0.106 4.066 3.960 0.000 0.000 0.283 102 G HA3 0.106 4.066 3.960 0.000 0.000 0.283 102 G C -1.239 173.665 174.900 0.006 0.000 1.308 102 G CA -0.703 44.398 45.100 0.002 0.000 0.892 102 G HN -0.228 nan 8.290 nan 0.000 0.504 103 T N 1.230 115.787 114.554 0.005 0.000 2.848 103 T HA 0.800 5.151 4.350 0.000 0.000 0.285 103 T C -0.488 174.212 174.700 -0.000 0.000 0.995 103 T CA -0.700 61.406 62.100 0.010 0.000 0.970 103 T CB 1.652 70.526 68.868 0.011 0.000 0.976 103 T HN 0.591 nan 8.240 nan 0.000 0.441 104 R N 1.693 122.193 120.500 0.001 0.000 2.725 104 R HA 0.436 4.776 4.340 0.000 0.000 0.277 104 R C -1.271 175.022 176.300 -0.012 0.000 0.987 104 R CA -1.107 54.988 56.100 -0.008 0.000 0.901 104 R CB 2.000 32.294 30.300 -0.010 0.000 1.207 104 R HN 0.482 nan 8.270 nan 0.000 0.463 105 L N 2.210 123.419 121.223 -0.023 0.000 2.407 105 L HA 0.207 4.547 4.340 0.000 0.000 0.282 105 L C -0.471 176.388 176.870 -0.017 0.000 1.110 105 L CA -0.213 54.610 54.840 -0.029 0.000 0.863 105 L CB 0.059 42.094 42.059 -0.040 0.000 1.207 105 L HN 0.607 nan 8.230 nan 0.000 0.454 106 C N 6.307 125.602 119.300 -0.009 0.000 2.615 106 C HA 0.392 4.852 4.460 0.000 0.000 0.503 106 C C 0.609 175.598 174.990 -0.001 0.000 1.039 106 C CA -0.567 58.448 59.018 -0.006 0.000 1.226 106 C CB -1.887 25.850 27.740 -0.005 0.000 1.447 106 C HN 0.667 nan 8.230 nan 0.000 0.572 107 R N 2.637 123.133 120.500 -0.005 0.000 2.468 107 R HA 0.384 4.724 4.340 0.000 0.000 0.302 107 R C -2.450 173.849 176.300 -0.002 0.000 1.041 107 R CA -0.827 55.272 56.100 -0.002 0.000 0.899 107 R CB 1.726 32.021 30.300 -0.008 0.000 1.167 107 R HN 0.426 nan 8.270 nan 0.000 0.483 108 P HA 0.067 nan 4.420 nan 0.000 0.275 108 P C 0.565 177.870 177.300 0.008 0.000 1.266 108 P CA -0.447 62.659 63.100 0.010 0.000 0.793 108 P CB 0.923 32.632 31.700 0.014 0.000 1.074 109 S N -0.218 115.492 115.700 0.017 0.000 2.399 109 S HA -0.189 4.281 4.470 0.000 0.000 0.231 109 S C 1.434 176.019 174.600 -0.026 0.000 1.022 109 S CA 1.076 59.278 58.200 0.004 0.000 0.983 109 S CB -0.922 62.294 63.200 0.026 0.000 0.803 109 S HN 0.690 nan 8.310 nan 0.000 0.480 110 E N 1.729 121.920 120.200 -0.016 0.000 2.472 110 E HA -0.041 4.309 4.350 0.000 0.000 0.200 110 E C 1.775 178.354 176.600 -0.035 0.000 1.046 110 E CA 0.693 57.071 56.400 -0.036 0.000 0.871 110 E CB -0.833 28.864 29.700 -0.005 0.000 0.806 110 E HN 0.472 nan 8.360 nan 0.000 0.533 111 V N 1.526 121.426 119.914 -0.023 0.000 2.453 111 V HA -0.244 3.876 4.120 0.000 0.000 0.252 111 V C 2.490 178.565 176.094 -0.031 0.000 1.068 111 V CA 1.594 63.881 62.300 -0.022 0.000 1.070 111 V CB -0.553 31.261 31.823 -0.015 0.000 0.664 111 V HN 0.242 nan 8.190 nan 0.000 0.461 112 V N -0.220 119.667 119.914 -0.045 0.000 2.568 112 V HA -0.229 3.891 4.120 0.000 0.000 0.253 112 V C 2.108 178.166 176.094 -0.061 0.000 1.072 112 V CA 1.847 64.115 62.300 -0.054 0.000 1.084 112 V CB -0.261 31.517 31.823 -0.075 0.000 0.676 112 V HN 0.548 nan 8.190 nan 0.000 0.469 113 L N -0.372 120.812 121.223 -0.066 0.000 2.191 113 L HA -0.156 4.184 4.340 0.000 0.000 0.212 113 L C 2.237 179.084 176.870 -0.038 0.000 1.103 113 L CA 1.548 56.352 54.840 -0.060 0.000 0.769 113 L CB -0.754 41.273 42.059 -0.053 0.000 0.908 113 L HN 0.346 nan 8.230 nan 0.000 0.438 114 D N 0.599 120.981 120.400 -0.030 0.000 2.144 114 D HA -0.145 4.495 4.640 0.000 0.000 0.199 114 D C 1.952 178.240 176.300 -0.020 0.000 0.984 114 D CA 1.460 55.447 54.000 -0.021 0.000 0.834 114 D CB 0.028 40.819 40.800 -0.016 0.000 0.955 114 D HN 0.556 nan 8.370 nan 0.000 0.465 115 I N -2.449 118.107 120.570 -0.023 0.000 4.018 115 I HA 0.182 4.352 4.170 0.000 0.000 0.337 115 I C 0.105 176.208 176.117 -0.024 0.000 1.327 115 I CA -0.232 61.056 61.300 -0.019 0.000 1.100 115 I CB 0.016 38.007 38.000 -0.015 0.000 1.025 115 I HN -0.247 nan 8.210 nan 0.000 0.396 116 L N 2.017 123.220 121.223 -0.033 0.000 2.361 116 L HA 0.204 4.544 4.340 0.000 0.000 0.278 116 L C 1.270 178.124 176.870 -0.027 0.000 1.113 116 L CA 0.191 55.009 54.840 -0.035 0.000 0.849 116 L CB 1.203 43.231 42.059 -0.051 0.000 1.155 116 L HN 0.259 nan 8.230 nan 0.000 0.452 117 Q N 1.073 120.859 119.800 -0.022 0.000 2.079 117 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 117 Q C -0.264 175.726 176.000 -0.016 0.000 0.974 117 Q CA 0.930 56.724 55.803 -0.017 0.000 0.840 117 Q CB 0.274 29.003 28.738 -0.014 0.000 0.898 117 Q HN 0.631 nan 8.270 nan 0.000 0.430 118 D N -0.147 120.242 120.400 -0.018 0.000 2.175 118 D HA 0.363 5.003 4.640 0.000 0.000 0.248 118 D C -0.696 175.593 176.300 -0.018 0.000 1.047 118 D CA -0.174 53.817 54.000 -0.015 0.000 0.883 118 D CB 1.258 42.050 40.800 -0.014 0.000 1.180 118 D HN 0.129 nan 8.370 nan 0.000 0.438 119 A N 2.264 125.076 122.820 -0.012 0.000 2.466 119 A HA 0.039 4.359 4.320 0.000 0.000 0.238 119 A C 0.612 178.190 177.584 -0.010 0.000 1.074 119 A CA -0.324 51.707 52.037 -0.011 0.000 0.774 119 A CB 0.144 19.142 19.000 -0.003 0.000 1.015 119 A HN 0.396 nan 8.150 nan 0.000 0.498 120 Q N 0.675 120.469 119.800 -0.011 0.000 2.304 120 Q HA -0.037 4.303 4.340 0.000 0.000 0.301 120 Q C 0.511 176.524 176.000 0.021 0.000 1.063 120 Q CA 0.698 56.503 55.803 0.003 0.000 0.947 120 Q CB 0.374 29.126 28.738 0.022 0.000 1.201 120 Q HN 0.729 nan 8.270 nan 0.000 0.389 121 K N 0.493 120.910 120.400 0.029 0.000 2.459 121 K HA 0.113 4.433 4.320 0.000 0.000 0.193 121 K C 0.780 177.401 176.600 0.035 0.000 1.030 121 K CA 0.575 56.878 56.287 0.027 0.000 1.026 121 K CB 0.467 32.982 32.500 0.024 0.000 0.809 121 K HN 0.726 nan 8.250 nan 0.000 0.504 122 G N -0.161 108.671 108.800 0.052 0.000 2.489 122 G HA2 0.494 4.454 3.960 0.000 0.000 0.305 122 G HA3 0.494 4.454 3.960 0.000 0.000 0.305 122 G C -1.626 173.319 174.900 0.075 0.000 1.311 122 G CA -0.579 44.551 45.100 0.050 0.000 0.813 122 G HN 0.064 nan 8.290 nan 0.000 0.480 123 A N -0.763 122.092 122.820 0.059 0.000 2.483 123 A HA 0.557 4.877 4.320 0.000 0.000 0.238 123 A C -0.875 176.779 177.584 0.117 0.000 1.070 123 A CA 0.298 52.377 52.037 0.071 0.000 0.770 123 A CB 0.101 19.117 19.000 0.027 0.000 1.008 123 A HN 1.412 nan 8.150 nan 0.000 0.497 124 F N 1.103 121.053 119.950 -0.000 0.000 2.518 124 F HA 0.541 5.068 4.527 0.000 0.000 0.323 124 F C -0.075 175.726 175.800 0.002 0.000 1.129 124 F CA 0.009 58.010 58.000 0.000 0.000 0.920 124 F CB 2.164 41.164 39.000 -0.000 0.000 1.160 124 F HN 0.485 nan 8.300 nan 0.000 0.440 125 T N 5.834 119.972 114.554 -0.693 0.000 2.812 125 T HA 0.330 4.680 4.350 0.000 0.000 0.282 125 T C -0.437 173.888 174.700 -0.624 0.000 0.990 125 T CA -0.876 60.975 62.100 -0.416 0.000 0.960 125 T CB 1.395 70.110 68.868 -0.254 0.000 0.948 125 T HN 0.479 nan 8.240 nan 0.000 0.438 126 K N 1.794 122.074 120.400 -0.199 0.000 2.286 126 K HA 0.014 4.334 4.320 0.000 0.000 0.256 126 K C 1.695 178.239 176.600 -0.094 0.000 0.999 126 K CA -0.144 56.119 56.287 -0.041 0.000 0.908 126 K CB 0.618 33.174 32.500 0.094 0.000 0.981 126 K HN 0.786 nan 8.250 nan 0.000 0.500 127 E N 0.987 121.175 120.200 -0.020 0.000 2.265 127 E HA -0.224 4.126 4.350 0.000 0.000 0.196 127 E C 0.564 177.150 176.600 -0.022 0.000 0.996 127 E CA 1.588 57.972 56.400 -0.027 0.000 0.832 127 E CB -0.064 29.645 29.700 0.015 0.000 0.756 127 E HN 0.613 nan 8.360 nan 0.000 0.491 128 D N -0.242 120.153 120.400 -0.008 0.000 2.325 128 D HA 0.088 4.728 4.640 0.000 0.000 0.225 128 D C 1.287 177.577 176.300 -0.017 0.000 1.096 128 D CA 0.480 54.476 54.000 -0.007 0.000 0.844 128 D CB 0.438 41.241 40.800 0.006 0.000 0.925 128 D HN 0.355 nan 8.370 nan 0.000 0.513 129 G N 0.509 109.288 108.800 -0.035 0.000 2.195 129 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 129 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 129 G C 0.028 174.910 174.900 -0.030 0.000 0.984 129 G CA 0.077 45.153 45.100 -0.040 0.000 0.633 129 G HN 0.547 nan 8.290 nan 0.000 0.525 130 E N 1.510 121.703 120.200 -0.012 0.000 2.328 130 E HA 0.303 4.653 4.350 0.000 0.000 0.265 130 E C 0.395 177.000 176.600 0.009 0.000 1.057 130 E CA -0.216 56.188 56.400 0.007 0.000 0.916 130 E CB 0.192 29.908 29.700 0.026 0.000 0.993 130 E HN 0.383 nan 8.360 nan 0.000 0.446 131 K N 2.945 123.350 120.400 0.009 0.000 2.350 131 K HA 0.073 4.393 4.320 0.000 0.000 0.279 131 K C 0.408 177.045 176.600 0.062 0.000 1.027 131 K CA -0.461 55.837 56.287 0.018 0.000 0.969 131 K CB 1.421 33.928 32.500 0.010 0.000 0.954 131 K HN 0.346 nan 8.250 nan 0.000 0.474 132 V N 1.999 121.982 119.914 0.115 0.000 2.840 132 V HA 0.011 4.131 4.120 0.000 0.000 0.234 132 V C 0.159 176.319 176.094 0.110 0.000 1.159 132 V CA 0.179 62.565 62.300 0.143 0.000 1.194 132 V CB 1.019 33.000 31.823 0.264 0.000 0.971 132 V HN 0.659 nan 8.190 nan 0.000 0.494 133 V N 0.030 120.025 119.914 0.136 0.000 2.735 133 V HA 0.741 4.861 4.120 0.000 0.000 0.310 133 V C -0.952 175.187 176.094 0.075 0.000 1.061 133 V CA -0.897 61.456 62.300 0.090 0.000 0.913 133 V CB 1.749 33.622 31.823 0.083 0.000 1.005 133 V HN 0.493 nan 8.190 nan 0.000 0.428 134 D N 1.960 122.388 120.400 0.047 0.000 2.478 134 D HA 0.260 4.900 4.640 0.000 0.000 0.269 134 D C 0.835 177.155 176.300 0.033 0.000 1.232 134 D CA -0.376 53.644 54.000 0.033 0.000 1.059 134 D CB 0.609 41.422 40.800 0.022 0.000 1.104 134 D HN 0.456 nan 8.370 nan 0.000 0.566 135 E N -0.657 119.557 120.200 0.023 0.000 2.204 135 E HA -0.084 4.266 4.350 0.000 0.000 0.194 135 E C 1.852 178.464 176.600 0.021 0.000 0.989 135 E CA 1.124 57.537 56.400 0.022 0.000 0.824 135 E CB -0.507 29.201 29.700 0.014 0.000 0.756 135 E HN 0.589 nan 8.360 nan 0.000 0.477 136 A N -0.486 122.345 122.820 0.018 0.000 2.119 136 A HA 0.124 4.445 4.320 0.000 0.000 0.217 136 A C 1.754 179.348 177.584 0.017 0.000 1.153 136 A CA 1.539 53.584 52.037 0.015 0.000 0.692 136 A CB -0.151 18.856 19.000 0.012 0.000 0.799 136 A HN 0.315 nan 8.150 nan 0.000 0.458 137 G N -1.229 107.584 108.800 0.023 0.000 2.179 137 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 137 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 137 G C 0.188 175.100 174.900 0.021 0.000 0.990 137 G CA 0.320 45.434 45.100 0.023 0.000 0.646 137 G HN 0.709 nan 8.290 nan 0.000 0.517 138 K N 0.551 120.964 120.400 0.021 0.000 2.276 138 K HA 0.543 4.863 4.320 0.000 0.000 0.283 138 K C 0.700 177.315 176.600 0.024 0.000 1.044 138 K CA -0.836 55.462 56.287 0.018 0.000 0.944 138 K CB 0.392 32.901 32.500 0.015 0.000 1.012 138 K HN 0.096 nan 8.250 nan 0.000 0.472 139 R N 3.691 124.204 120.500 0.021 0.000 2.484 139 R HA 0.120 4.461 4.340 0.000 0.000 0.293 139 R C -0.445 175.869 176.300 0.024 0.000 1.023 139 R CA 0.362 56.477 56.100 0.024 0.000 1.037 139 R CB 0.035 30.344 30.300 0.014 0.000 0.951 139 R HN 0.546 nan 8.270 nan 0.000 0.418 140 L N 0.000 121.241 121.223 0.030 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.027 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502