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 3kxy_1_K DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 1.031 121.430 120.400 -0.001 0.000 2.384 2 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 2 D C 0.678 176.977 176.300 -0.002 0.000 1.251 2 D CA -0.480 53.519 54.000 -0.001 0.000 0.961 2 D CB 0.547 41.346 40.800 -0.001 0.000 1.116 2 D HN 0.527 nan 8.370 nan 0.000 0.484 3 L N -0.078 121.144 121.223 -0.001 0.000 2.083 3 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 3 L C 2.099 178.965 176.870 -0.006 0.000 1.083 3 L CA 1.978 56.817 54.840 -0.002 0.000 0.752 3 L CB -1.113 40.947 42.059 0.001 0.000 0.899 3 L HN 0.576 nan 8.230 nan 0.000 0.433 4 T N -1.562 112.989 114.554 -0.005 0.000 2.746 4 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 4 T C 2.087 176.780 174.700 -0.012 0.000 1.039 4 T CA 1.614 63.709 62.100 -0.008 0.000 1.142 4 T CB -0.328 68.537 68.868 -0.004 0.000 0.866 4 T HN 0.443 nan 8.240 nan 0.000 0.444 5 S N 0.390 116.085 115.700 -0.009 0.000 2.383 5 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 5 S C 2.006 176.597 174.600 -0.015 0.000 1.026 5 S CA 1.089 59.283 58.200 -0.010 0.000 0.981 5 S CB -0.145 63.051 63.200 -0.006 0.000 0.818 5 S HN 0.456 nan 8.310 nan 0.000 0.472 6 K N 0.333 120.724 120.400 -0.015 0.000 2.097 6 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 6 K C 2.004 178.582 176.600 -0.037 0.000 1.050 6 K CA 1.312 57.587 56.287 -0.020 0.000 0.938 6 K CB -0.258 32.234 32.500 -0.013 0.000 0.718 6 K HN 0.244 nan 8.250 nan 0.000 0.442 7 V N 2.269 122.157 119.914 -0.043 0.000 2.427 7 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 7 V C 1.753 177.796 176.094 -0.085 0.000 1.051 7 V CA 1.551 63.806 62.300 -0.076 0.000 1.048 7 V CB -0.530 31.256 31.823 -0.061 0.000 0.666 7 V HN 0.316 nan 8.190 nan 0.000 0.456 8 N N 0.584 119.254 118.700 -0.050 0.000 2.149 8 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 8 N C 1.984 177.473 175.510 -0.035 0.000 1.019 8 N CA 1.571 54.598 53.050 -0.038 0.000 0.857 8 N CB -0.447 38.028 38.487 -0.020 0.000 0.997 8 N HN 0.416 nan 8.380 nan 0.000 0.426 9 R N 1.442 121.923 120.500 -0.032 0.000 2.075 9 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 9 R C 2.131 178.413 176.300 -0.030 0.000 1.126 9 R CA 0.879 56.966 56.100 -0.022 0.000 0.963 9 R CB -0.995 29.296 30.300 -0.015 0.000 0.858 9 R HN 0.294 nan 8.270 nan 0.000 0.435 10 L N -0.111 121.074 121.223 -0.063 0.000 2.046 10 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 10 L C 1.979 178.773 176.870 -0.127 0.000 1.077 10 L CA 1.441 56.221 54.840 -0.099 0.000 0.747 10 L CB -0.165 41.797 42.059 -0.161 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.432 11 L N -0.606 120.522 121.223 -0.158 0.000 2.156 11 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 11 L C 2.763 179.666 176.870 0.055 0.000 1.095 11 L CA 0.829 55.607 54.840 -0.103 0.000 0.770 11 L CB -0.785 41.206 42.059 -0.113 0.000 0.914 11 L HN 0.336 nan 8.230 nan 0.000 0.439 12 A N -0.004 122.829 122.820 0.020 0.000 1.898 12 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 12 A C 2.272 179.882 177.584 0.044 0.000 1.181 12 A CA 1.742 53.798 52.037 0.032 0.000 0.620 12 A CB -0.414 18.593 19.000 0.011 0.000 0.819 12 A HN 0.454 nan 8.150 nan 0.000 0.442 13 E N -1.373 118.856 120.200 0.048 0.000 2.106 13 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 13 E C 1.720 178.376 176.600 0.094 0.000 0.984 13 E CA 1.149 57.582 56.400 0.055 0.000 0.806 13 E CB -0.248 29.483 29.700 0.051 0.000 0.750 13 E HN 0.595 nan 8.360 nan 0.000 0.458 14 F N 0.966 120.911 119.950 -0.008 0.000 2.234 14 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 14 F C 1.953 177.787 175.800 0.056 0.000 1.087 14 F CA 1.362 59.389 58.000 0.045 0.000 1.340 14 F CB -0.307 38.722 39.000 0.048 0.000 1.031 14 F HN 0.087 nan 8.300 nan 0.000 0.500 15 A N 0.340 123.192 122.820 0.053 0.000 1.898 15 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 15 A C 2.489 180.014 177.584 -0.098 0.000 1.181 15 A CA 1.530 53.546 52.037 -0.034 0.000 0.620 15 A CB -1.782 17.244 19.000 0.043 0.000 0.819 15 A HN 0.478 nan 8.150 nan 0.000 0.442 16 G N -0.521 108.245 108.800 -0.056 0.000 2.432 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 16 G C 1.748 176.601 174.900 -0.078 0.000 1.135 16 G CA 0.851 45.920 45.100 -0.051 0.000 0.767 16 G HN 0.598 nan 8.290 nan 0.000 0.550 17 R N 0.178 120.606 120.500 -0.119 0.000 2.093 17 R HA 0.118 4.458 4.340 -0.000 0.000 0.224 17 R C 2.583 178.786 176.300 -0.162 0.000 1.101 17 R CA 1.227 57.254 56.100 -0.122 0.000 0.979 17 R CB -0.384 29.850 30.300 -0.110 0.000 0.877 17 R HN 0.629 nan 8.270 nan 0.000 0.441 18 I N -3.297 117.111 120.570 -0.268 0.000 3.030 18 I HA 0.303 4.473 4.170 -0.000 0.000 0.270 18 I C 0.924 176.965 176.117 -0.126 0.000 1.211 18 I CA 0.961 62.124 61.300 -0.229 0.000 1.479 18 I CB 0.316 38.100 38.000 -0.360 0.000 1.105 18 I HN 0.230 nan 8.210 nan 0.000 0.447 19 G N 1.990 110.725 108.800 -0.109 0.000 2.141 19 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.164 19 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.164 19 G C -0.238 174.630 174.900 -0.054 0.000 1.009 19 G CA -0.306 44.755 45.100 -0.065 0.000 0.677 19 G HN 0.292 nan 8.290 nan 0.000 0.508 20 L N -0.166 121.021 121.223 -0.059 0.000 2.322 20 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 20 L C -0.627 176.230 176.870 -0.022 0.000 1.036 20 L CA -2.198 52.620 54.840 -0.035 0.000 0.807 20 L CB 1.542 43.586 42.059 -0.025 0.000 1.226 20 L HN -0.110 nan 8.230 nan 0.000 0.433 21 P HA -0.091 nan 4.420 nan 0.000 0.215 21 P C -0.184 177.115 177.300 -0.002 0.000 1.157 21 P CA 0.858 63.953 63.100 -0.008 0.000 0.868 21 P CB 0.259 31.955 31.700 -0.007 0.000 0.788 22 S N -2.245 113.458 115.700 0.005 0.000 2.588 22 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 22 S C -1.768 172.849 174.600 0.028 0.000 1.157 22 S CA -0.856 57.352 58.200 0.014 0.000 0.824 22 S CB 1.593 64.798 63.200 0.009 0.000 1.126 22 S HN -0.033 nan 8.310 nan 0.000 0.464 23 L N 1.635 122.880 121.223 0.037 0.000 2.753 23 L HA 0.707 5.047 4.340 -0.000 0.000 0.259 23 L C -0.881 176.009 176.870 0.033 0.000 0.958 23 L CA 0.342 55.213 54.840 0.052 0.000 0.955 23 L CB 1.270 43.395 42.059 0.110 0.000 1.317 23 L HN 1.225 nan 8.230 nan 0.000 0.436 24 S N 3.532 119.245 115.700 0.021 0.000 2.697 24 S HA 0.817 5.287 4.470 -0.000 0.000 0.289 24 S C -0.429 174.176 174.600 0.009 0.000 1.149 24 S CA -1.089 57.115 58.200 0.007 0.000 0.850 24 S CB 1.445 64.647 63.200 0.004 0.000 1.151 24 S HN 0.568 nan 8.310 nan 0.000 0.491 25 L N 1.384 122.608 121.223 0.002 0.000 2.436 25 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 25 L C 0.673 177.549 176.870 0.009 0.000 1.168 25 L CA -0.660 54.184 54.840 0.007 0.000 0.815 25 L CB 0.203 42.264 42.059 0.002 0.000 1.109 25 L HN 0.686 nan 8.230 nan 0.000 0.462 26 D N 0.384 120.791 120.400 0.012 0.000 2.380 26 D HA -0.013 4.627 4.640 -0.000 0.000 0.254 26 D C 1.063 177.368 176.300 0.008 0.000 1.288 26 D CA -0.025 53.982 54.000 0.011 0.000 1.008 26 D CB 0.621 41.429 40.800 0.013 0.000 1.099 26 D HN 0.489 nan 8.370 nan 0.000 0.537 27 E N -0.243 119.961 120.200 0.007 0.000 2.268 27 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 27 E C 0.874 177.478 176.600 0.006 0.000 0.995 27 E CA 0.644 57.047 56.400 0.006 0.000 0.836 27 E CB 0.244 29.947 29.700 0.005 0.000 0.763 27 E HN 0.324 nan 8.360 nan 0.000 0.491 28 E N -0.322 119.883 120.200 0.008 0.000 2.474 28 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 28 E C 0.778 177.385 176.600 0.010 0.000 1.039 28 E CA 0.353 56.758 56.400 0.008 0.000 0.881 28 E CB 0.991 30.696 29.700 0.009 0.000 0.970 28 E HN 0.307 nan 8.360 nan 0.000 0.486 29 G N 1.855 110.661 108.800 0.011 0.000 2.248 29 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 29 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 29 G C 0.093 175.005 174.900 0.019 0.000 1.085 29 G CA 0.460 45.567 45.100 0.012 0.000 0.845 29 G HN 0.126 nan 8.290 nan 0.000 0.494 30 M N -0.628 118.985 119.600 0.021 0.000 2.644 30 M HA 0.782 5.262 4.480 -0.000 0.000 0.304 30 M C -0.122 176.197 176.300 0.033 0.000 1.215 30 M CA -0.431 54.887 55.300 0.031 0.000 0.871 30 M CB 2.691 35.309 32.600 0.030 0.000 1.740 30 M HN 0.958 nan 8.290 nan 0.000 0.464 31 A N 1.276 124.123 122.820 0.045 0.000 2.491 31 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 31 A C -0.982 176.640 177.584 0.063 0.000 1.047 31 A CA -0.689 51.377 52.037 0.049 0.000 0.735 31 A CB 1.363 20.394 19.000 0.051 0.000 1.281 31 A HN 0.797 nan 8.150 nan 0.000 0.398 32 S N 1.834 117.564 115.700 0.050 0.000 2.503 32 S HA 0.904 5.373 4.470 -0.000 0.000 0.301 32 S C -0.622 173.995 174.600 0.027 0.000 1.087 32 S CA -0.639 57.592 58.200 0.052 0.000 1.042 32 S CB 1.153 64.376 63.200 0.038 0.000 1.043 32 S HN 0.729 nan 8.310 nan 0.000 0.489 33 L N 1.795 123.031 121.223 0.021 0.000 2.354 33 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 33 L C -1.310 175.460 176.870 -0.166 0.000 1.008 33 L CA -1.075 53.693 54.840 -0.122 0.000 0.819 33 L CB 1.989 43.923 42.059 -0.208 0.000 1.339 33 L HN 0.627 nan 8.230 nan 0.000 0.420 34 L N 2.125 123.179 121.223 -0.283 0.000 2.345 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 34 L C -1.256 175.471 176.870 -0.239 0.000 0.999 34 L CA 0.071 54.819 54.840 -0.154 0.000 0.849 34 L CB 0.699 42.719 42.059 -0.066 0.000 1.220 34 L HN 0.203 nan 8.230 nan 0.000 0.422 35 F N 3.964 123.938 119.950 0.040 0.000 2.411 35 F HA 0.327 4.854 4.527 0.000 0.000 0.350 35 F C 1.048 176.864 175.800 0.027 0.000 1.114 35 F CA -0.328 57.695 58.000 0.039 0.000 1.135 35 F CB 0.762 39.788 39.000 0.043 0.000 1.120 35 F HN 0.557 nan 8.300 nan 0.000 0.495 36 D N 1.691 122.192 120.400 0.169 0.000 3.018 36 D HA -0.285 4.355 4.640 -0.000 0.000 0.224 36 D C 0.534 176.876 176.300 0.069 0.000 1.185 36 D CA 1.508 55.571 54.000 0.104 0.000 0.858 36 D CB -1.114 39.751 40.800 0.107 0.000 1.112 36 D HN 0.907 nan 8.370 nan 0.000 0.415 37 E N -2.617 117.617 120.200 0.056 0.000 3.370 37 E HA -0.347 4.003 4.350 -0.000 0.000 0.291 37 E C 1.113 177.740 176.600 0.045 0.000 0.916 37 E CA 1.535 57.956 56.400 0.035 0.000 0.981 37 E CB -0.933 28.781 29.700 0.023 0.000 1.498 37 E HN 0.590 nan 8.360 nan 0.000 0.452 38 Q N -0.708 119.133 119.800 0.068 0.000 2.579 38 Q HA 0.191 4.530 4.340 -0.000 0.000 0.198 38 Q C 0.217 176.265 176.000 0.080 0.000 0.769 38 Q CA 0.318 56.159 55.803 0.062 0.000 0.861 38 Q CB 0.897 29.669 28.738 0.056 0.000 1.227 38 Q HN 0.062 nan 8.270 nan 0.000 0.615 39 V N 2.293 122.278 119.914 0.118 0.000 2.405 39 V HA 0.336 4.455 4.120 -0.000 0.000 0.264 39 V C 0.267 176.480 176.094 0.199 0.000 1.048 39 V CA -0.234 62.145 62.300 0.133 0.000 0.966 39 V CB 0.400 32.292 31.823 0.116 0.000 1.015 39 V HN 0.305 nan 8.190 nan 0.000 0.477 40 G N 4.200 113.078 108.800 0.130 0.000 2.325 40 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 40 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 40 G C -0.780 174.205 174.900 0.143 0.000 1.134 40 G CA -0.286 44.891 45.100 0.128 0.000 0.876 40 G HN 0.533 nan 8.290 nan 0.000 0.452 41 V N 1.343 121.380 119.914 0.205 0.000 2.555 41 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 41 V C 0.198 176.377 176.094 0.140 0.000 1.038 41 V CA -0.645 61.768 62.300 0.188 0.000 0.887 41 V CB 2.013 34.027 31.823 0.318 0.000 0.991 41 V HN 0.815 nan 8.190 nan 0.000 0.434 42 T N 5.756 120.374 114.554 0.106 0.000 2.848 42 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 42 T C -1.004 173.756 174.700 0.100 0.000 0.995 42 T CA -0.416 61.740 62.100 0.094 0.000 0.970 42 T CB 0.739 69.653 68.868 0.076 0.000 0.976 42 T HN 0.441 nan 8.240 nan 0.000 0.441 43 L N 5.178 126.462 121.223 0.100 0.000 2.309 43 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 43 L C -0.572 176.345 176.870 0.077 0.000 1.036 43 L CA -0.966 53.937 54.840 0.105 0.000 0.806 43 L CB 1.593 43.730 42.059 0.130 0.000 1.220 43 L HN 0.482 nan 8.230 nan 0.000 0.429 44 L N 4.485 125.751 121.223 0.073 0.000 2.415 44 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 44 L C -0.961 175.936 176.870 0.045 0.000 0.984 44 L CA -0.586 54.285 54.840 0.051 0.000 0.853 44 L CB 2.106 44.192 42.059 0.045 0.000 1.215 44 L HN 0.414 nan 8.230 nan 0.000 0.419 45 L N 5.692 126.935 121.223 0.034 0.000 2.261 45 L HA 0.384 4.723 4.340 -0.000 0.000 0.289 45 L C -0.582 176.299 176.870 0.019 0.000 1.059 45 L CA 0.162 55.018 54.840 0.027 0.000 0.816 45 L CB 0.740 42.810 42.059 0.017 0.000 1.191 45 L HN 0.442 nan 8.230 nan 0.000 0.431 46 L N 6.921 128.156 121.223 0.020 0.000 2.358 46 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 46 L C 1.598 178.475 176.870 0.011 0.000 1.136 46 L CA -0.164 54.684 54.840 0.013 0.000 0.970 46 L CB 0.427 42.493 42.059 0.012 0.000 1.314 46 L HN 0.892 nan 8.230 nan 0.000 0.427 47 A N 2.725 125.550 122.820 0.009 0.000 1.917 47 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 47 A C 2.261 179.849 177.584 0.006 0.000 1.182 47 A CA 1.917 53.958 52.037 0.007 0.000 0.633 47 A CB -0.185 18.818 19.000 0.005 0.000 0.819 47 A HN 0.794 nan 8.150 nan 0.000 0.448 48 E N -0.007 120.196 120.200 0.005 0.000 2.051 48 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 48 E C 1.701 178.304 176.600 0.005 0.000 0.991 48 E CA 1.097 57.499 56.400 0.004 0.000 0.799 48 E CB -0.605 29.096 29.700 0.002 0.000 0.748 48 E HN 0.525 nan 8.360 nan 0.000 0.449 49 R N 0.934 121.438 120.500 0.006 0.000 2.235 49 R HA 0.019 4.358 4.340 -0.000 0.000 0.213 49 R C 0.271 176.579 176.300 0.013 0.000 1.059 49 R CA 0.596 56.701 56.100 0.008 0.000 0.997 49 R CB -0.486 29.819 30.300 0.008 0.000 0.884 49 R HN 0.427 nan 8.270 nan 0.000 0.462 50 E N 0.598 120.806 120.200 0.013 0.000 2.320 50 E HA -0.223 4.127 4.350 -0.000 0.000 0.234 50 E C -0.714 175.901 176.600 0.024 0.000 1.183 50 E CA 0.543 56.953 56.400 0.016 0.000 0.713 50 E CB -0.966 28.743 29.700 0.015 0.000 1.226 50 E HN 0.361 nan 8.360 nan 0.000 0.382 51 R N 0.178 120.694 120.500 0.027 0.000 2.673 51 R HA 0.570 4.909 4.340 -0.000 0.000 0.281 51 R C -1.095 175.231 176.300 0.043 0.000 0.991 51 R CA -1.130 54.992 56.100 0.037 0.000 0.896 51 R CB 1.544 31.866 30.300 0.038 0.000 1.201 51 R HN -0.003 nan 8.270 nan 0.000 0.457 52 L N 3.752 125.011 121.223 0.059 0.000 2.280 52 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 52 L C -1.223 175.696 176.870 0.083 0.000 1.023 52 L CA -0.286 54.598 54.840 0.074 0.000 0.819 52 L CB 1.132 43.251 42.059 0.100 0.000 1.212 52 L HN 0.489 nan 8.230 nan 0.000 0.420 53 L N 5.826 127.095 121.223 0.077 0.000 2.307 53 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 53 L C -0.962 175.964 176.870 0.093 0.000 1.051 53 L CA -0.771 54.117 54.840 0.081 0.000 0.804 53 L CB 1.405 43.502 42.059 0.063 0.000 1.197 53 L HN 0.457 nan 8.230 nan 0.000 0.431 54 L N 3.020 124.298 121.223 0.091 0.000 2.362 54 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 54 L C -0.504 176.421 176.870 0.091 0.000 0.998 54 L CA -0.191 54.691 54.840 0.070 0.000 0.820 54 L CB 1.953 44.012 42.059 -0.000 0.000 1.270 54 L HN 0.527 nan 8.230 nan 0.000 0.415 55 E N 2.014 122.265 120.200 0.085 0.000 2.272 55 E HA 0.840 5.190 4.350 -0.000 0.000 0.269 55 E C -1.207 175.383 176.600 -0.018 0.000 0.877 55 E CA -0.993 55.440 56.400 0.054 0.000 0.755 55 E CB 2.615 32.435 29.700 0.199 0.000 1.192 55 E HN 0.605 nan 8.360 nan 0.000 0.422 56 A N 2.646 125.396 122.820 -0.117 0.000 2.393 56 A HA 0.466 4.786 4.320 -0.000 0.000 0.306 56 A C -1.148 176.384 177.584 -0.087 0.000 1.050 56 A CA -0.932 51.065 52.037 -0.066 0.000 0.724 56 A CB 1.080 20.039 19.000 -0.069 0.000 1.248 56 A HN 0.532 nan 8.150 nan 0.000 0.424 57 D N 2.025 122.412 120.400 -0.023 0.000 2.348 57 D HA 0.336 4.975 4.640 -0.000 0.000 0.253 57 D C 1.091 177.395 176.300 0.006 0.000 1.161 57 D CA 0.023 54.013 54.000 -0.016 0.000 0.876 57 D CB 1.660 42.465 40.800 0.008 0.000 1.160 57 D HN 0.131 nan 8.370 nan 0.000 0.459 58 V N 2.185 122.108 119.914 0.014 0.000 2.502 58 V HA 0.088 4.208 4.120 -0.000 0.000 0.234 58 V C 0.693 176.821 176.094 0.057 0.000 1.072 58 V CA 0.593 62.928 62.300 0.059 0.000 1.094 58 V CB 0.207 32.094 31.823 0.107 0.000 0.761 58 V HN 0.539 nan 8.190 nan 0.000 0.489 59 V N -2.563 117.383 119.914 0.053 0.000 3.147 59 V HA 0.922 5.042 4.120 -0.000 0.000 0.306 59 V C -0.193 175.938 176.094 0.062 0.000 1.209 59 V CA -0.393 61.934 62.300 0.044 0.000 1.023 59 V CB 1.097 32.937 31.823 0.028 0.000 1.059 59 V HN 0.339 nan 8.190 nan 0.000 0.435 60 G N 0.544 109.381 108.800 0.061 0.000 2.415 60 G HA2 0.477 4.437 3.960 -0.000 0.000 0.269 60 G HA3 0.477 4.437 3.960 -0.000 0.000 0.269 60 G C 0.378 175.355 174.900 0.127 0.000 1.209 60 G CA -0.196 44.958 45.100 0.091 0.000 0.835 60 G HN 1.093 nan 8.290 nan 0.000 0.534 61 I N 1.066 121.774 120.570 0.230 0.000 2.423 61 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 61 I C 2.285 178.480 176.117 0.129 0.000 1.151 61 I CA 1.690 63.134 61.300 0.241 0.000 1.421 61 I CB -0.065 38.170 38.000 0.392 0.000 1.079 61 I HN 0.631 nan 8.210 nan 0.000 0.431 62 D N -0.378 120.086 120.400 0.106 0.000 2.310 62 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 62 D C 1.692 178.017 176.300 0.042 0.000 0.965 62 D CA 1.091 55.132 54.000 0.067 0.000 0.879 62 D CB -0.593 40.241 40.800 0.058 0.000 0.921 62 D HN 0.347 nan 8.370 nan 0.000 0.510 63 V N 0.172 120.109 119.914 0.037 0.000 3.660 63 V HA 0.143 4.262 4.120 -0.000 0.000 0.276 63 V C 1.062 177.156 176.094 0.001 0.000 1.317 63 V CA -0.079 62.230 62.300 0.015 0.000 1.097 63 V CB -0.071 31.759 31.823 0.011 0.000 0.863 63 V HN 0.113 nan 8.190 nan 0.000 0.438 64 L N 1.415 122.639 121.223 0.003 0.000 2.276 64 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 64 L C 0.892 177.752 176.870 -0.016 0.000 1.061 64 L CA -0.200 54.623 54.840 -0.029 0.000 0.807 64 L CB 1.003 43.021 42.059 -0.068 0.000 1.177 64 L HN 0.256 nan 8.230 nan 0.000 0.429 65 G N 1.549 110.332 108.800 -0.027 0.000 2.380 65 G HA2 0.231 4.191 3.960 -0.000 0.000 0.262 65 G HA3 0.231 4.191 3.960 -0.000 0.000 0.262 65 G C -0.182 174.709 174.900 -0.015 0.000 1.243 65 G CA -0.306 44.785 45.100 -0.015 0.000 0.865 65 G HN 0.620 nan 8.290 nan 0.000 0.513 66 E N 0.699 120.904 120.200 0.009 0.000 2.437 66 E HA 0.393 4.742 4.350 -0.000 0.000 0.263 66 E C 1.318 177.928 176.600 0.017 0.000 1.030 66 E CA 1.399 57.817 56.400 0.031 0.000 0.934 66 E CB 0.600 30.321 29.700 0.034 0.000 0.943 66 E HN 1.094 nan 8.360 nan 0.000 0.444 67 G N 3.608 112.429 108.800 0.035 0.000 2.205 67 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.180 67 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.180 67 G C 0.749 175.640 174.900 -0.015 0.000 1.004 67 G CA 0.183 45.294 45.100 0.018 0.000 0.670 67 G HN 0.575 nan 8.290 nan 0.000 0.496 68 I N -1.680 118.844 120.570 -0.077 0.000 2.852 68 I HA 0.347 4.517 4.170 -0.000 0.000 0.264 68 I C 2.040 177.991 176.117 -0.277 0.000 1.179 68 I CA 0.800 61.975 61.300 -0.208 0.000 1.480 68 I CB -1.402 36.403 38.000 -0.325 0.000 1.111 68 I HN 0.035 nan 8.210 nan 0.000 0.441 69 F N 2.132 121.997 119.950 -0.142 0.000 2.234 69 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 69 F C 2.871 178.618 175.800 -0.088 0.000 1.087 69 F CA 1.509 59.425 58.000 -0.141 0.000 1.340 69 F CB -0.615 38.297 39.000 -0.147 0.000 1.031 69 F HN 0.033 nan 8.300 nan 0.000 0.500 70 R N 0.246 120.809 120.500 0.106 0.000 2.152 70 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 70 R C 1.939 178.269 176.300 0.049 0.000 1.117 70 R CA 1.415 57.556 56.100 0.069 0.000 0.981 70 R CB -0.088 30.243 30.300 0.051 0.000 0.870 70 R HN 0.388 nan 8.270 nan 0.000 0.451 71 Q N -0.347 119.453 119.800 0.001 0.000 2.204 71 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 71 Q C 2.153 178.137 176.000 -0.027 0.000 0.946 71 Q CA 0.744 56.547 55.803 0.001 0.000 0.859 71 Q CB 0.187 28.905 28.738 -0.033 0.000 0.946 71 Q HN 0.340 nan 8.270 nan 0.000 0.474 72 L N 0.353 121.472 121.223 -0.173 0.000 2.093 72 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 72 L C 2.471 179.402 176.870 0.101 0.000 1.085 72 L CA 0.999 55.683 54.840 -0.261 0.000 0.755 72 L CB -0.584 41.167 42.059 -0.513 0.000 0.904 72 L HN 0.203 nan 8.230 nan 0.000 0.435 73 A N -0.944 121.945 122.820 0.115 0.000 1.969 73 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 73 A C 2.542 180.222 177.584 0.160 0.000 1.169 73 A CA 1.869 53.995 52.037 0.148 0.000 0.635 73 A CB -0.492 18.575 19.000 0.112 0.000 0.810 73 A HN 0.353 nan 8.150 nan 0.000 0.445 74 S N -1.566 114.235 115.700 0.167 0.000 2.387 74 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 74 S C 1.710 176.497 174.600 0.312 0.000 1.026 74 S CA 1.327 59.650 58.200 0.204 0.000 0.972 74 S CB -0.504 62.808 63.200 0.186 0.000 0.814 74 S HN 0.601 nan 8.310 nan 0.000 0.477 75 F N 2.919 122.980 119.950 0.186 0.000 2.186 75 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 75 F C 1.810 177.812 175.800 0.337 0.000 1.090 75 F CA 1.618 59.779 58.000 0.269 0.000 1.307 75 F CB -0.613 38.495 39.000 0.179 0.000 1.019 75 F HN 0.211 nan 8.300 nan 0.000 0.489 76 N N 0.712 119.599 118.700 0.312 0.000 2.205 76 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 76 N C 1.929 177.539 175.510 0.167 0.000 1.015 76 N CA 1.169 54.347 53.050 0.214 0.000 0.862 76 N CB -0.536 38.063 38.487 0.186 0.000 0.986 76 N HN 0.373 nan 8.380 nan 0.000 0.429 77 R N 0.074 120.634 120.500 0.099 0.000 2.152 77 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 77 R C 0.160 176.429 176.300 -0.052 0.000 1.117 77 R CA 1.095 57.203 56.100 0.013 0.000 0.981 77 R CB 0.025 30.226 30.300 -0.164 0.000 0.870 77 R HN 0.421 nan 8.270 nan 0.000 0.451 78 H N -1.340 117.777 119.070 0.078 0.000 2.481 78 H HA -0.002 4.553 4.556 -0.000 0.000 0.273 78 H C 0.372 175.428 175.328 -0.453 0.000 1.145 78 H CA -0.211 55.682 56.048 -0.258 0.000 0.964 78 H CB -0.216 29.427 29.762 -0.199 0.000 1.722 78 H HN 0.473 nan 8.280 nan 0.000 0.573 79 W N 1.720 122.807 121.300 -0.355 0.000 2.467 79 W HA -0.118 4.542 4.660 -0.001 0.000 0.275 79 W C 1.856 178.307 176.519 -0.114 0.000 1.239 79 W CA 0.865 58.057 57.345 -0.255 0.000 1.266 79 W CB -0.533 28.905 29.460 -0.038 0.000 1.112 79 W HN 0.213 nan 8.180 nan 0.000 0.576 80 H N 0.673 119.018 119.070 -1.208 0.000 2.560 80 H HA 0.132 4.688 4.556 -0.000 0.000 0.283 80 H C 1.272 176.283 175.328 -0.530 0.000 1.028 80 H CA 1.165 56.556 56.048 -1.095 0.000 1.221 80 H CB -0.601 28.464 29.762 -1.162 0.000 1.363 80 H HN 0.341 nan 8.280 nan 0.000 0.594 81 R N -0.428 119.660 120.500 -0.686 0.000 2.240 81 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 81 R C 0.577 176.358 176.300 -0.866 0.000 1.011 81 R CA 0.928 56.601 56.100 -0.713 0.000 1.007 81 R CB 0.238 30.038 30.300 -0.832 0.000 0.911 81 R HN 0.310 nan 8.270 nan 0.000 0.468 82 F N -1.027 118.829 119.950 -0.157 0.000 2.925 82 F HA 0.213 4.740 4.527 -0.000 0.000 0.359 82 F C -0.169 175.581 175.800 -0.083 0.000 1.038 82 F CA -0.617 57.329 58.000 -0.089 0.000 1.130 82 F CB 0.782 39.746 39.000 -0.061 0.000 1.093 82 F HN -0.165 nan 8.300 nan 0.000 0.561 83 D N 2.088 122.534 120.400 0.077 0.000 2.775 83 D HA -0.145 4.494 4.640 -0.000 0.000 0.235 83 D C -0.661 175.777 176.300 0.230 0.000 1.120 83 D CA 0.697 54.775 54.000 0.131 0.000 0.708 83 D CB -1.268 39.577 40.800 0.075 0.000 1.084 83 D HN 0.246 nan 8.370 nan 0.000 0.434 84 L N 1.162 122.576 121.223 0.319 0.000 2.562 84 L HA 0.284 4.623 4.340 -0.000 0.000 0.266 84 L C 0.102 177.167 176.870 0.324 0.000 0.949 84 L CA -0.863 54.092 54.840 0.193 0.000 0.879 84 L CB 2.103 44.141 42.059 -0.035 0.000 1.278 84 L HN 0.123 nan 8.230 nan 0.000 0.404 85 H N 1.309 120.492 119.070 0.187 0.000 2.569 85 H HA 0.534 5.090 4.556 -0.000 0.000 0.357 85 H C -1.443 173.933 175.328 0.079 0.000 1.153 85 H CA -0.777 55.383 56.048 0.187 0.000 1.193 85 H CB 1.780 31.567 29.762 0.042 0.000 1.602 85 H HN 0.231 nan 8.280 nan 0.000 0.523 86 F N 0.804 120.889 119.950 0.224 0.000 2.382 86 F HA 0.509 5.036 4.527 0.000 0.000 0.331 86 F C 1.187 177.136 175.800 0.248 0.000 1.121 86 F CA 1.126 59.150 58.000 0.040 0.000 1.183 86 F CB 1.669 40.634 39.000 -0.057 0.000 1.207 86 F HN 0.846 nan 8.300 nan 0.000 0.555 87 G N 0.820 109.862 108.800 0.404 0.000 2.721 87 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 87 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 87 G C -2.433 172.767 174.900 0.501 0.000 1.383 87 G CA -0.601 44.846 45.100 0.579 0.000 0.788 87 G HN 0.432 nan 8.290 nan 0.000 0.500 88 F N 0.368 120.501 119.950 0.306 0.000 2.596 88 F HA 0.590 5.117 4.527 0.000 0.000 0.311 88 F C -1.836 174.070 175.800 0.178 0.000 1.116 88 F CA -0.944 57.202 58.000 0.244 0.000 0.957 88 F CB 2.688 41.867 39.000 0.298 0.000 1.250 88 F HN 0.397 nan 8.300 nan 0.000 0.444 89 D N 4.515 124.510 120.400 -0.675 0.000 2.441 89 D HA 0.227 4.867 4.640 -0.000 0.000 0.231 89 D C 0.639 176.508 176.300 -0.718 0.000 1.073 89 D CA -0.096 53.627 54.000 -0.461 0.000 0.850 89 D CB 1.161 41.815 40.800 -0.245 0.000 1.062 89 D HN 0.552 nan 8.370 nan 0.000 0.524 90 E N 2.663 122.687 120.200 -0.294 0.000 2.077 90 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 90 E C 1.741 178.304 176.600 -0.062 0.000 0.989 90 E CA 0.778 57.148 56.400 -0.049 0.000 0.800 90 E CB 0.146 29.920 29.700 0.123 0.000 0.746 90 E HN 0.488 nan 8.360 nan 0.000 0.452 91 L N 0.598 121.781 121.223 -0.066 0.000 2.265 91 L HA -0.126 4.213 4.340 -0.000 0.000 0.215 91 L C 2.346 179.187 176.870 -0.048 0.000 1.117 91 L CA 1.898 56.716 54.840 -0.036 0.000 0.782 91 L CB -0.733 41.311 42.059 -0.025 0.000 0.914 91 L HN 0.221 nan 8.230 nan 0.000 0.441 92 T N -5.859 108.634 114.554 -0.101 0.000 2.959 92 T HA 0.361 4.710 4.350 -0.000 0.000 0.254 92 T C 1.334 175.979 174.700 -0.092 0.000 1.003 92 T CA 0.286 62.337 62.100 -0.083 0.000 0.950 92 T CB 0.383 69.202 68.868 -0.083 0.000 1.090 92 T HN 0.258 nan 8.240 nan 0.000 0.503 93 G N 2.367 111.060 108.800 -0.179 0.000 2.272 93 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 93 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 93 G C -0.349 174.499 174.900 -0.086 0.000 1.067 93 G CA -0.132 44.921 45.100 -0.078 0.000 0.902 93 G HN 0.580 nan 8.290 nan 0.000 0.500 94 K N -0.073 120.121 120.400 -0.342 0.000 2.345 94 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 94 K C 0.213 176.754 176.600 -0.098 0.000 0.934 94 K CA -0.817 55.391 56.287 -0.133 0.000 0.801 94 K CB 2.584 35.021 32.500 -0.105 0.000 1.137 94 K HN 0.081 nan 8.250 nan 0.000 0.424 95 V N 3.456 123.448 119.914 0.130 0.000 2.583 95 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 95 V C 0.117 176.239 176.094 0.047 0.000 1.051 95 V CA -0.269 62.152 62.300 0.200 0.000 1.010 95 V CB 0.894 32.795 31.823 0.131 0.000 0.988 95 V HN 0.627 nan 8.190 nan 0.000 0.478 96 Q N 3.825 123.607 119.800 -0.029 0.000 2.372 96 Q HA 0.630 4.970 4.340 -0.000 0.000 0.273 96 Q C -1.325 174.271 176.000 -0.672 0.000 1.078 96 Q CA -0.701 54.905 55.803 -0.327 0.000 0.806 96 Q CB 2.933 31.426 28.738 -0.408 0.000 1.332 96 Q HN 0.587 nan 8.270 nan 0.000 0.435 97 L N 2.308 123.111 121.223 -0.701 0.000 2.322 97 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 97 L C -1.256 175.127 176.870 -0.812 0.000 1.036 97 L CA -0.740 53.607 54.840 -0.821 0.000 0.807 97 L CB 0.654 42.359 42.059 -0.589 0.000 1.226 97 L HN 0.585 nan 8.230 nan 0.000 0.433 98 Y N 1.574 121.614 120.300 -0.432 0.000 2.376 98 Y HA 0.719 5.269 4.550 -0.001 0.000 0.340 98 Y C 0.183 175.948 175.900 -0.224 0.000 0.965 98 Y CA -0.779 57.102 58.100 -0.364 0.000 1.078 98 Y CB 1.981 40.087 38.460 -0.590 0.000 1.193 98 Y HN 0.548 nan 8.280 nan 0.000 0.452 99 A N 3.011 125.867 122.820 0.061 0.000 2.469 99 A HA 0.893 5.213 4.320 -0.000 0.000 0.299 99 A C -1.297 176.344 177.584 0.095 0.000 1.098 99 A CA -0.851 51.227 52.037 0.069 0.000 0.737 99 A CB 2.041 21.045 19.000 0.007 0.000 1.312 99 A HN 0.756 nan 8.150 nan 0.000 0.414 100 Q N 0.155 120.015 119.800 0.101 0.000 2.416 100 Q HA 0.811 5.150 4.340 -0.000 0.000 0.281 100 Q C -1.828 174.221 176.000 0.081 0.000 1.067 100 Q CA -0.674 55.186 55.803 0.095 0.000 0.809 100 Q CB 1.884 30.688 28.738 0.109 0.000 1.418 100 Q HN 0.567 nan 8.270 nan 0.000 0.411 101 I N 2.568 123.185 120.570 0.079 0.000 2.478 101 I HA 0.323 4.492 4.170 -0.000 0.000 0.287 101 I C -0.503 175.655 176.117 0.067 0.000 1.042 101 I CA -0.947 60.399 61.300 0.075 0.000 1.067 101 I CB 1.699 39.756 38.000 0.095 0.000 1.233 101 I HN 0.552 nan 8.210 nan 0.000 0.431 102 L N 4.485 125.742 121.223 0.057 0.000 2.439 102 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 102 L C 1.698 178.592 176.870 0.041 0.000 1.179 102 L CA -0.092 54.775 54.840 0.046 0.000 0.828 102 L CB 0.959 43.042 42.059 0.040 0.000 1.106 102 L HN 0.796 nan 8.230 nan 0.000 0.467 103 A N 2.726 125.565 122.820 0.033 0.000 1.948 103 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 103 A C 2.354 179.954 177.584 0.026 0.000 1.177 103 A CA 2.072 54.125 52.037 0.027 0.000 0.636 103 A CB -0.659 18.353 19.000 0.020 0.000 0.815 103 A HN 0.954 nan 8.150 nan 0.000 0.449 104 A N -1.304 121.531 122.820 0.025 0.000 1.908 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 104 A C 1.969 179.569 177.584 0.026 0.000 1.181 104 A CA 1.957 54.007 52.037 0.022 0.000 0.627 104 A CB -0.374 18.638 19.000 0.020 0.000 0.818 104 A HN 0.518 nan 8.150 nan 0.000 0.445 105 Q N -1.272 118.548 119.800 0.032 0.000 2.280 105 Q HA 0.294 4.634 4.340 -0.000 0.000 0.201 105 Q C -0.124 175.905 176.000 0.048 0.000 0.890 105 Q CA -0.167 55.659 55.803 0.037 0.000 0.947 105 Q CB 0.165 28.925 28.738 0.037 0.000 1.081 105 Q HN 0.462 nan 8.270 nan 0.000 0.502 106 L N 2.196 123.447 121.223 0.048 0.000 2.536 106 L HA 0.221 4.561 4.340 -0.000 0.000 0.282 106 L C -0.202 176.698 176.870 0.051 0.000 1.147 106 L CA 0.463 55.338 54.840 0.059 0.000 0.936 106 L CB -0.389 41.697 42.059 0.045 0.000 1.279 106 L HN 0.168 nan 8.230 nan 0.000 0.461 107 T N 0.868 115.465 114.554 0.072 0.000 2.901 107 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 107 T C 0.783 175.546 174.700 0.104 0.000 1.084 107 T CA -0.721 61.419 62.100 0.066 0.000 1.008 107 T CB 1.143 70.047 68.868 0.059 0.000 1.170 107 T HN 0.359 nan 8.240 nan 0.000 0.509 108 L N 1.322 122.600 121.223 0.092 0.000 2.012 108 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 108 L C 2.611 179.608 176.870 0.211 0.000 1.073 108 L CA 2.641 57.566 54.840 0.142 0.000 0.748 108 L CB -1.013 41.118 42.059 0.121 0.000 0.891 108 L HN 0.979 nan 8.230 nan 0.000 0.431 109 E N -1.715 118.574 120.200 0.149 0.000 2.208 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 109 E C 2.290 178.961 176.600 0.118 0.000 0.988 109 E CA 1.218 57.698 56.400 0.134 0.000 0.828 109 E CB -1.045 28.710 29.700 0.092 0.000 0.763 109 E HN 0.565 nan 8.360 nan 0.000 0.478 110 C N -0.025 119.344 119.300 0.115 0.000 2.450 110 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 110 C C 2.357 177.407 174.990 0.099 0.000 1.335 110 C CA 0.404 59.476 59.018 0.090 0.000 1.749 110 C CB -1.363 26.426 27.740 0.082 0.000 1.963 110 C HN 0.642 nan 8.230 nan 0.000 0.501 111 F N 1.983 121.930 119.950 -0.005 0.000 2.084 111 F HA -0.046 4.482 4.527 0.001 0.000 0.296 111 F C 2.306 178.069 175.800 -0.062 0.000 1.111 111 F CA 2.254 60.223 58.000 -0.051 0.000 1.224 111 F CB -0.614 38.331 39.000 -0.091 0.000 0.991 111 F HN 0.268 nan 8.300 nan 0.000 0.471 112 E N 0.363 120.608 120.200 0.075 0.000 2.110 112 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 112 E C 2.330 178.899 176.600 -0.051 0.000 0.988 112 E CA 1.004 57.425 56.400 0.035 0.000 0.804 112 E CB -0.421 29.451 29.700 0.287 0.000 0.745 112 E HN 0.539 nan 8.360 nan 0.000 0.458 113 A N 0.846 123.655 122.820 -0.017 0.000 1.898 113 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 113 A C 2.374 179.918 177.584 -0.067 0.000 1.181 113 A CA 1.705 53.731 52.037 -0.019 0.000 0.620 113 A CB -0.736 18.271 19.000 0.013 0.000 0.819 113 A HN 0.154 nan 8.150 nan 0.000 0.442 114 T N 0.055 114.541 114.554 -0.113 0.000 2.821 114 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 114 T C 1.809 176.385 174.700 -0.208 0.000 1.046 114 T CA 1.486 63.507 62.100 -0.132 0.000 1.139 114 T CB -0.292 68.498 68.868 -0.130 0.000 0.871 114 T HN 0.284 nan 8.240 nan 0.000 0.454 115 L N 1.324 122.328 121.223 -0.366 0.000 2.056 115 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 115 L C 2.564 179.280 176.870 -0.256 0.000 1.078 115 L CA 1.621 56.226 54.840 -0.392 0.000 0.749 115 L CB -1.046 40.652 42.059 -0.603 0.000 0.901 115 L HN 0.203 nan 8.230 nan 0.000 0.433 116 A N -0.427 122.291 122.820 -0.170 0.000 1.877 116 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 116 A C 2.206 179.746 177.584 -0.074 0.000 1.186 116 A CA 1.859 53.831 52.037 -0.108 0.000 0.620 116 A CB -0.971 18.003 19.000 -0.043 0.000 0.822 116 A HN 0.589 nan 8.150 nan 0.000 0.443 117 N N -0.348 118.333 118.700 -0.032 0.000 2.084 117 N HA -0.146 4.593 4.740 -0.000 0.000 0.190 117 N C 1.586 177.162 175.510 0.110 0.000 1.030 117 N CA 1.542 54.630 53.050 0.063 0.000 0.849 117 N CB -0.358 38.182 38.487 0.089 0.000 1.012 117 N HN 0.303 nan 8.380 nan 0.000 0.423 118 L N 0.664 121.885 121.223 -0.003 0.000 2.013 118 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 118 L C 1.936 178.786 176.870 -0.033 0.000 1.073 118 L CA 1.612 56.433 54.840 -0.031 0.000 0.753 118 L CB -0.840 41.152 42.059 -0.112 0.000 0.890 118 L HN 0.309 nan 8.230 nan 0.000 0.432 119 L N -0.789 120.360 121.223 -0.123 0.000 2.083 119 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 119 L C 2.299 179.134 176.870 -0.059 0.000 1.083 119 L CA 1.274 56.020 54.840 -0.156 0.000 0.752 119 L CB -0.836 41.028 42.059 -0.325 0.000 0.899 119 L HN 0.294 nan 8.230 nan 0.000 0.433 120 D N -0.782 119.591 120.400 -0.045 0.000 2.106 120 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 120 D C 2.156 178.419 176.300 -0.062 0.000 0.997 120 D CA 1.398 55.354 54.000 -0.072 0.000 0.834 120 D CB -0.278 40.446 40.800 -0.126 0.000 0.956 120 D HN 0.381 nan 8.370 nan 0.000 0.448 121 H N -0.012 119.069 119.070 0.018 0.000 2.357 121 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 121 H C 2.059 177.539 175.328 0.254 0.000 1.082 121 H CA 1.176 57.287 56.048 0.106 0.000 1.342 121 H CB -0.084 29.739 29.762 0.102 0.000 1.389 121 H HN 0.094 nan 8.280 nan 0.000 0.511 122 A N 1.381 124.344 122.820 0.238 0.000 1.940 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 122 A C 2.214 179.895 177.584 0.160 0.000 1.176 122 A CA 1.773 53.911 52.037 0.167 0.000 0.631 122 A CB -0.339 18.683 19.000 0.035 0.000 0.814 122 A HN 0.471 nan 8.150 nan 0.000 0.446 123 E N -1.830 118.431 120.200 0.102 0.000 2.216 123 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 123 E C 1.665 178.295 176.600 0.049 0.000 0.988 123 E CA 0.763 57.197 56.400 0.058 0.000 0.834 123 E CB -0.173 29.538 29.700 0.019 0.000 0.772 123 E HN 0.737 nan 8.360 nan 0.000 0.479 124 F N 0.004 119.896 119.950 -0.096 0.000 2.084 124 F HA -0.154 4.372 4.527 -0.000 0.000 0.296 124 F C 1.509 177.170 175.800 -0.231 0.000 1.111 124 F CA 1.453 59.313 58.000 -0.233 0.000 1.224 124 F CB -0.221 38.531 39.000 -0.413 0.000 0.991 124 F HN -0.017 nan 8.300 nan 0.000 0.471 125 W N 0.817 122.169 121.300 0.086 0.000 2.402 125 W HA -0.114 4.545 4.660 -0.001 0.000 0.286 125 W C 2.658 179.112 176.519 -0.108 0.000 1.221 125 W CA 1.270 58.602 57.345 -0.022 0.000 1.257 125 W CB -0.781 28.768 29.460 0.149 0.000 1.120 125 W HN 0.124 nan 8.180 nan 0.000 0.551 126 Q N 0.903 120.785 119.800 0.138 0.000 2.234 126 Q HA -0.232 4.107 4.340 -0.000 0.000 0.206 126 Q C 2.293 178.270 176.000 -0.039 0.000 0.980 126 Q CA 1.468 57.301 55.803 0.050 0.000 0.869 126 Q CB -0.157 28.608 28.738 0.046 0.000 0.912 126 Q HN 0.287 nan 8.270 nan 0.000 0.436 127 R N -0.507 119.914 120.500 -0.132 0.000 2.223 127 R HA -0.020 4.320 4.340 -0.000 0.000 0.198 127 R C 1.928 178.082 176.300 -0.244 0.000 0.984 127 R CA 0.326 56.315 56.100 -0.185 0.000 1.018 127 R CB 0.192 30.357 30.300 -0.226 0.000 0.945 127 R HN 0.298 nan 8.270 nan 0.000 0.479 128 L N 0.230 121.261 121.223 -0.320 0.000 2.200 128 L HA 0.128 4.468 4.340 -0.000 0.000 0.200 128 L C 1.714 178.501 176.870 -0.139 0.000 1.072 128 L CA 1.248 55.894 54.840 -0.323 0.000 0.787 128 L CB -0.343 41.371 42.059 -0.575 0.000 0.957 128 L HN 0.096 nan 8.230 nan 0.000 0.459 129 L N 0.165 121.359 121.223 -0.049 0.000 2.012 129 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 129 L C -0.993 175.846 176.870 -0.051 0.000 1.073 129 L CA 0.261 55.087 54.840 -0.025 0.000 0.748 129 L CB -1.988 40.061 42.059 -0.016 0.000 0.891 129 L HN 0.237 nan 8.230 nan 0.000 0.431 130 P HA -0.136 nan 4.420 nan 0.000 0.263 130 P C 0.395 177.669 177.300 -0.043 0.000 1.168 130 P CA 0.471 63.547 63.100 -0.041 0.000 0.759 130 P CB 0.367 32.045 31.700 -0.038 0.000 0.782 131 C N 1.487 120.767 119.300 -0.034 0.000 2.735 131 C HA 0.630 5.090 4.460 -0.000 0.000 0.271 131 C C 0.973 175.948 174.990 -0.026 0.000 1.281 131 C CA 0.089 59.089 59.018 -0.031 0.000 1.719 131 C CB -1.051 26.674 27.740 -0.025 0.000 2.024 131 C HN 0.561 nan 8.230 nan 0.000 0.566 132 A N 1.722 124.529 122.820 -0.022 0.000 2.306 132 A HA 0.747 5.067 4.320 -0.000 0.000 0.330 132 A C 0.640 178.210 177.584 -0.022 0.000 1.146 132 A CA 0.648 52.674 52.037 -0.019 0.000 0.827 132 A CB 0.321 19.314 19.000 -0.012 0.000 1.178 132 A HN 1.994 nan 8.150 nan 0.000 0.490 133 S N 0.000 115.688 115.700 -0.020 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 133 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517