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 1apz_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPLPLVVNTW PFKNATEAAW RALASGGSAL DAVESGCAMc EREQcDGSVG DATA SEQUENCE FGGSPDELGE TTLDAMIMDG TTMDVGAVGD LRRIKNAIGV ARKVLEHTTH DATA SEQUENCE TLLVGESATT FAQSMGFINE DLSTSASQAL HSDWLARNcQ PNYWRNVIPD DATA SEQUENCE PSKYcGPYKP P 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 P HA 0.593 nan 4.420 nan 0.000 0.281 3 P C -0.812 176.531 177.300 0.073 0.000 1.249 3 P CA -0.385 62.744 63.100 0.049 0.000 0.810 3 P CB 0.859 32.590 31.700 0.051 0.000 1.008 4 L N 1.911 123.174 121.223 0.067 0.000 2.387 4 L HA 0.483 4.824 4.340 0.002 0.000 0.266 4 L C -1.670 175.255 176.870 0.091 0.000 1.059 4 L CA -1.947 52.939 54.840 0.077 0.000 0.801 4 L CB 0.201 42.281 42.059 0.036 0.000 1.223 4 L HN 0.358 nan 8.230 nan 0.000 0.456 5 P HA 0.437 nan 4.420 nan 0.000 0.276 5 P C -1.385 176.048 177.300 0.221 0.000 1.261 5 P CA -0.552 62.579 63.100 0.051 0.000 0.800 5 P CB 0.747 32.363 31.700 -0.140 0.000 1.066 6 L N 0.573 121.900 121.223 0.173 0.000 2.409 6 L HA 0.515 4.856 4.340 0.002 0.000 0.272 6 L C -1.497 175.482 176.870 0.182 0.000 0.980 6 L CA -0.587 54.372 54.840 0.199 0.000 0.826 6 L CB 1.949 44.073 42.059 0.107 0.000 1.268 6 L HN 0.082 nan 8.230 nan 0.000 0.407 7 V N 5.713 125.762 119.914 0.225 0.000 2.407 7 V HA 0.683 4.804 4.120 0.002 0.000 0.291 7 V C -0.566 175.588 176.094 0.100 0.000 1.018 7 V CA -0.605 61.801 62.300 0.176 0.000 0.842 7 V CB 1.695 33.676 31.823 0.264 0.000 0.996 7 V HN 0.546 nan 8.190 nan 0.000 0.426 8 V N 5.863 125.816 119.914 0.065 0.000 2.588 8 V HA 0.643 4.764 4.120 0.002 0.000 0.304 8 V C -0.443 175.665 176.094 0.023 0.000 1.042 8 V CA -0.628 61.688 62.300 0.026 0.000 0.877 8 V CB 2.117 33.942 31.823 0.003 0.000 0.996 8 V HN 1.038 nan 8.190 nan 0.000 0.425 9 N N 1.311 120.017 118.700 0.011 0.000 2.416 9 N HA 0.408 5.149 4.740 0.002 0.000 0.276 9 N C -0.653 174.821 175.510 -0.061 0.000 1.261 9 N CA -0.574 52.488 53.050 0.019 0.000 0.790 9 N CB 2.453 41.002 38.487 0.104 0.000 1.554 9 N HN 0.558 nan 8.380 nan 0.000 0.481 10 T N -1.545 112.944 114.554 -0.108 0.000 2.907 10 T HA 0.382 4.733 4.350 0.002 0.000 0.298 10 T C -0.329 174.146 174.700 -0.374 0.000 1.017 10 T CA -0.236 61.625 62.100 -0.399 0.000 1.118 10 T CB -0.367 68.137 68.868 -0.606 0.000 0.948 10 T HN 0.718 nan 8.240 nan 0.000 0.531 11 W N 0.191 121.290 121.300 -0.335 0.000 3.078 11 W HA -0.086 4.575 4.660 0.001 0.000 0.401 11 W C -2.216 173.955 176.519 -0.580 0.000 1.192 11 W CA -0.442 56.525 57.345 -0.631 0.000 0.459 11 W CB -1.206 27.442 29.460 -1.354 0.000 2.859 11 W HN 0.640 nan 8.180 nan 0.000 0.416 12 P HA 0.063 nan 4.420 nan 0.000 0.232 12 P C -0.282 177.045 177.300 0.044 0.000 1.738 12 P CA 0.392 63.453 63.100 -0.065 0.000 0.948 12 P CB -0.658 31.037 31.700 -0.008 0.000 1.943 13 F N 0.897 120.925 119.950 0.130 0.000 2.660 13 F HA 0.280 4.808 4.527 0.002 0.000 0.342 13 F C 1.921 177.760 175.800 0.066 0.000 1.195 13 F CA -1.410 56.647 58.000 0.094 0.000 1.300 13 F CB -0.199 38.872 39.000 0.118 0.000 1.616 13 F HN 0.057 nan 8.300 nan 0.000 0.592 14 K N 0.889 121.415 120.400 0.209 0.000 2.097 14 K HA -0.303 4.018 4.320 0.002 0.000 0.214 14 K C 1.727 178.394 176.600 0.111 0.000 1.052 14 K CA 2.085 58.443 56.287 0.119 0.000 0.932 14 K CB 0.086 32.634 32.500 0.080 0.000 0.716 14 K HN 0.300 nan 8.250 nan 0.000 0.455 15 N N 0.139 118.907 118.700 0.113 0.000 2.166 15 N HA -0.146 4.595 4.740 0.002 0.000 0.186 15 N C 1.622 177.190 175.510 0.096 0.000 1.019 15 N CA 1.334 54.435 53.050 0.085 0.000 0.856 15 N CB -0.330 38.192 38.487 0.058 0.000 0.993 15 N HN 0.359 nan 8.380 nan 0.000 0.426 16 A N 0.468 123.363 122.820 0.125 0.000 1.898 16 A HA -0.079 4.242 4.320 0.002 0.000 0.216 16 A C 2.321 179.987 177.584 0.138 0.000 1.181 16 A CA 1.796 53.910 52.037 0.127 0.000 0.620 16 A CB -0.935 18.166 19.000 0.169 0.000 0.819 16 A HN 0.314 nan 8.150 nan 0.000 0.442 17 T N 0.104 114.744 114.554 0.144 0.000 2.746 17 T HA -0.176 4.175 4.350 0.002 0.000 0.267 17 T C 1.890 176.676 174.700 0.144 0.000 1.039 17 T CA 1.410 63.587 62.100 0.129 0.000 1.142 17 T CB -0.288 68.630 68.868 0.083 0.000 0.866 17 T HN 0.708 nan 8.240 nan 0.000 0.444 18 E N 1.960 122.230 120.200 0.117 0.000 2.051 18 E HA -0.153 4.198 4.350 0.002 0.000 0.192 18 E C 2.469 179.167 176.600 0.163 0.000 0.991 18 E CA 1.403 57.878 56.400 0.125 0.000 0.799 18 E CB -0.374 29.376 29.700 0.083 0.000 0.748 18 E HN 0.451 nan 8.360 nan 0.000 0.449 19 A N 1.555 124.450 122.820 0.126 0.000 1.908 19 A HA -0.078 4.243 4.320 0.002 0.000 0.218 19 A C 2.473 180.128 177.584 0.118 0.000 1.181 19 A CA 2.347 54.449 52.037 0.108 0.000 0.627 19 A CB -0.786 18.264 19.000 0.083 0.000 0.818 19 A HN 0.451 nan 8.150 nan 0.000 0.445 20 A N -1.608 121.297 122.820 0.141 0.000 1.897 20 A HA -0.141 4.180 4.320 0.002 0.000 0.215 20 A C 2.114 179.792 177.584 0.157 0.000 1.181 20 A CA 1.225 53.341 52.037 0.132 0.000 0.620 20 A CB -0.844 18.240 19.000 0.140 0.000 0.821 20 A HN 0.844 nan 8.150 nan 0.000 0.443 21 W N 1.070 122.386 121.300 0.027 0.000 2.363 21 W HA -0.152 4.509 4.660 0.002 0.000 0.296 21 W C 2.098 178.629 176.519 0.018 0.000 1.212 21 W CA 1.615 58.972 57.345 0.021 0.000 1.260 21 W CB -0.186 29.287 29.460 0.022 0.000 1.131 21 W HN 0.344 nan 8.180 nan 0.000 0.530 22 R N 0.150 120.755 120.500 0.174 0.000 2.115 22 R HA -0.114 4.227 4.340 0.002 0.000 0.230 22 R C 2.484 178.766 176.300 -0.029 0.000 1.111 22 R CA 1.374 57.516 56.100 0.069 0.000 0.976 22 R CB -0.726 29.634 30.300 0.100 0.000 0.870 22 R HN 0.090 nan 8.270 nan 0.000 0.445 23 A N 1.574 124.379 122.820 -0.024 0.000 1.845 23 A HA -0.160 4.161 4.320 0.002 0.000 0.215 23 A C 2.182 179.701 177.584 -0.108 0.000 1.195 23 A CA 1.237 53.248 52.037 -0.044 0.000 0.616 23 A CB -0.695 18.293 19.000 -0.019 0.000 0.832 23 A HN 0.165 nan 8.150 nan 0.000 0.443 24 L N -0.553 120.561 121.223 -0.182 0.000 2.043 24 L HA -0.271 4.070 4.340 0.002 0.000 0.212 24 L C 3.094 179.788 176.870 -0.293 0.000 1.075 24 L CA 1.337 56.015 54.840 -0.270 0.000 0.752 24 L CB -0.652 41.142 42.059 -0.440 0.000 0.891 24 L HN 0.456 nan 8.230 nan 0.000 0.432 25 A N -0.751 121.861 122.820 -0.348 0.000 1.883 25 A HA -0.209 4.112 4.320 0.002 0.000 0.217 25 A C 2.379 179.886 177.584 -0.128 0.000 1.186 25 A CA 2.147 54.036 52.037 -0.247 0.000 0.624 25 A CB -0.720 18.172 19.000 -0.180 0.000 0.822 25 A HN 0.391 nan 8.150 nan 0.000 0.444 26 S N -1.464 114.179 115.700 -0.095 0.000 2.595 26 S HA 0.290 4.761 4.470 0.002 0.000 0.235 26 S C 1.403 175.968 174.600 -0.058 0.000 0.974 26 S CA 1.068 59.234 58.200 -0.057 0.000 0.942 26 S CB -0.250 62.927 63.200 -0.037 0.000 0.766 26 S HN 1.660 nan 8.310 nan 0.000 0.536 27 G N 0.675 109.427 108.800 -0.081 0.000 2.176 27 G HA2 -0.155 3.806 3.960 0.002 0.000 0.232 27 G HA3 -0.155 3.806 3.960 0.002 0.000 0.232 27 G C 0.345 175.207 174.900 -0.064 0.000 0.986 27 G CA -0.338 44.721 45.100 -0.068 0.000 0.643 27 G HN 0.807 nan 8.290 nan 0.000 0.522 28 G N 0.311 109.069 108.800 -0.070 0.000 2.699 28 G HA2 0.579 4.540 3.960 0.002 0.000 0.246 28 G HA3 0.579 4.540 3.960 0.002 0.000 0.246 28 G C 0.664 175.526 174.900 -0.062 0.000 1.219 28 G CA 1.058 46.124 45.100 -0.056 0.000 0.866 28 G HN 1.616 nan 8.290 nan 0.000 0.572 29 S N -0.662 115.012 115.700 -0.043 0.000 2.745 29 S HA 0.616 5.087 4.470 0.002 0.000 0.292 29 S C 1.607 176.188 174.600 -0.032 0.000 1.133 29 S CA 0.093 58.270 58.200 -0.038 0.000 0.998 29 S CB 1.546 64.731 63.200 -0.025 0.000 1.087 29 S HN 1.277 nan 8.310 nan 0.000 0.551 30 A N 0.585 123.390 122.820 -0.026 0.000 1.892 30 A HA -0.045 4.276 4.320 0.002 0.000 0.218 30 A C 2.115 179.698 177.584 -0.001 0.000 1.188 30 A CA 1.668 53.698 52.037 -0.012 0.000 0.631 30 A CB -1.375 17.621 19.000 -0.007 0.000 0.822 30 A HN 0.807 nan 8.150 nan 0.000 0.447 31 L N -0.543 120.678 121.223 -0.003 0.000 2.012 31 L HA -0.226 4.115 4.340 0.002 0.000 0.210 31 L C 2.176 179.051 176.870 0.009 0.000 1.073 31 L CA 1.701 56.544 54.840 0.004 0.000 0.748 31 L CB -0.745 41.314 42.059 -0.001 0.000 0.891 31 L HN 0.371 nan 8.230 nan 0.000 0.431 32 D N 0.010 120.411 120.400 0.002 0.000 2.144 32 D HA -0.132 4.509 4.640 0.002 0.000 0.200 32 D C 2.203 178.511 176.300 0.012 0.000 0.978 32 D CA 1.417 55.421 54.000 0.006 0.000 0.833 32 D CB 0.011 40.808 40.800 -0.005 0.000 0.961 32 D HN 0.334 nan 8.370 nan 0.000 0.470 33 A N 0.777 123.601 122.820 0.006 0.000 1.877 33 A HA -0.122 4.199 4.320 0.002 0.000 0.216 33 A C 2.524 180.134 177.584 0.043 0.000 1.186 33 A CA 1.157 53.206 52.037 0.019 0.000 0.620 33 A CB -0.691 18.313 19.000 0.006 0.000 0.822 33 A HN 0.146 nan 8.150 nan 0.000 0.443 34 V N -0.030 119.907 119.914 0.038 0.000 2.548 34 V HA -0.199 3.922 4.120 0.002 0.000 0.249 34 V C 2.440 178.564 176.094 0.049 0.000 1.055 34 V CA 2.060 64.388 62.300 0.047 0.000 1.065 34 V CB -0.601 31.244 31.823 0.037 0.000 0.681 34 V HN 0.748 nan 8.190 nan 0.000 0.462 35 E N 0.146 120.371 120.200 0.042 0.000 2.152 35 E HA -0.153 4.198 4.350 0.002 0.000 0.192 35 E C 2.284 178.916 176.600 0.052 0.000 0.983 35 E CA 1.285 57.713 56.400 0.047 0.000 0.818 35 E CB 0.046 29.773 29.700 0.044 0.000 0.758 35 E HN 0.590 nan 8.360 nan 0.000 0.467 36 S N -0.133 115.597 115.700 0.050 0.000 2.387 36 S HA -0.049 4.422 4.470 0.002 0.000 0.226 36 S C 1.822 176.460 174.600 0.063 0.000 1.026 36 S CA 0.800 59.031 58.200 0.052 0.000 0.972 36 S CB -0.182 63.047 63.200 0.048 0.000 0.814 36 S HN 0.482 nan 8.310 nan 0.000 0.477 37 G N 0.746 109.589 108.800 0.073 0.000 2.433 37 G HA2 -0.211 3.750 3.960 0.002 0.000 0.216 37 G HA3 -0.211 3.750 3.960 0.002 0.000 0.216 37 G C 1.551 176.499 174.900 0.080 0.000 1.186 37 G CA 1.228 46.380 45.100 0.088 0.000 0.779 37 G HN 0.581 nan 8.290 nan 0.000 0.543 38 C N 0.941 120.285 119.300 0.074 0.000 2.450 38 C HA 0.334 4.795 4.460 0.002 0.000 0.279 38 C C 3.484 178.504 174.990 0.050 0.000 1.335 38 C CA 0.441 59.499 59.018 0.066 0.000 1.749 38 C CB -0.813 26.967 27.740 0.066 0.000 1.963 38 C HN 0.548 nan 8.230 nan 0.000 0.501 39 A N 0.242 123.095 122.820 0.054 0.000 1.969 39 A HA -0.177 4.144 4.320 0.002 0.000 0.218 39 A C 2.042 179.654 177.584 0.045 0.000 1.169 39 A CA 1.882 53.952 52.037 0.056 0.000 0.635 39 A CB -0.516 18.521 19.000 0.062 0.000 0.810 39 A HN 0.494 nan 8.150 nan 0.000 0.445 40 M N -0.661 118.963 119.600 0.040 0.000 2.132 40 M HA -0.072 4.409 4.480 0.002 0.000 0.263 40 M C 1.917 178.215 176.300 -0.004 0.000 1.065 40 M CA 1.632 56.949 55.300 0.028 0.000 1.122 40 M CB -0.986 31.637 32.600 0.038 0.000 1.365 40 M HN 0.356 nan 8.290 nan 0.000 0.411 41 c N 0.761 119.343 118.600 -0.030 0.000 2.491 41 c HA -0.015 4.556 4.570 0.002 0.000 0.277 41 c C 2.196 176.238 174.090 -0.080 0.000 1.455 41 c CA 0.681 56.936 56.329 -0.123 0.000 1.758 41 c CB -1.494 40.899 42.510 -0.195 0.000 1.745 41 c HN 0.606 nan 8.230 nan 0.000 0.558 42 E N -0.041 120.161 120.200 0.004 0.000 2.140 42 E HA -0.048 4.303 4.350 0.002 0.000 0.191 42 E C 2.314 179.002 176.600 0.146 0.000 0.973 42 E CA 0.560 57.001 56.400 0.069 0.000 0.829 42 E CB 0.002 29.751 29.700 0.083 0.000 0.781 42 E HN 0.573 nan 8.360 nan 0.000 0.466 43 R N 1.089 121.651 120.500 0.104 0.000 2.062 43 R HA -0.055 4.286 4.340 0.002 0.000 0.229 43 R C 1.980 178.355 176.300 0.125 0.000 1.128 43 R CA 1.121 57.303 56.100 0.138 0.000 0.960 43 R CB -0.023 30.320 30.300 0.071 0.000 0.855 43 R HN 0.153 nan 8.270 nan 0.000 0.432 44 E N 0.722 120.937 120.200 0.026 0.000 2.358 44 E HA -0.097 4.254 4.350 0.002 0.000 0.195 44 E C -0.172 176.370 176.600 -0.096 0.000 1.010 44 E CA 0.119 56.500 56.400 -0.032 0.000 0.856 44 E CB 0.208 29.866 29.700 -0.071 0.000 0.795 44 E HN 0.258 nan 8.360 nan 0.000 0.504 45 Q N -0.576 119.157 119.800 -0.112 0.000 2.463 45 Q HA -0.180 4.161 4.340 0.002 0.000 0.299 45 Q C -0.722 175.131 176.000 -0.244 0.000 1.353 45 Q CA 0.063 55.747 55.803 -0.199 0.000 0.828 45 Q CB -2.673 25.879 28.738 -0.310 0.000 1.157 45 Q HN 0.348 nan 8.270 nan 0.000 0.436 46 c N 1.657 120.049 118.600 -0.347 0.000 2.262 46 c HA -0.077 4.494 4.570 0.002 0.000 0.410 46 c C 1.286 175.150 174.090 -0.378 0.000 1.495 46 c CA 0.757 56.740 56.329 -0.577 0.000 1.410 46 c CB -1.469 40.212 42.510 -1.383 0.000 2.542 46 c HN 0.803 nan 8.230 nan 0.000 0.624 47 D N 0.564 120.847 120.400 -0.194 0.000 2.946 47 D HA -0.165 4.476 4.640 0.002 0.000 0.202 47 D C 1.182 177.401 176.300 -0.135 0.000 1.068 47 D CA 2.546 56.478 54.000 -0.114 0.000 1.011 47 D CB -1.324 39.424 40.800 -0.087 0.000 1.105 47 D HN 1.322 nan 8.370 nan 0.000 0.425 48 G N -0.675 108.026 108.800 -0.165 0.000 2.176 48 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 48 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 48 G C 0.798 175.620 174.900 -0.130 0.000 1.024 48 G CA 1.334 46.337 45.100 -0.161 0.000 0.755 48 G HN 1.164 nan 8.290 nan 0.000 0.507 49 S N -2.334 113.291 115.700 -0.125 0.000 2.578 49 S HA 0.630 5.101 4.470 0.002 0.000 0.228 49 S C 0.401 174.967 174.600 -0.056 0.000 1.022 49 S CA 0.587 58.736 58.200 -0.084 0.000 0.967 49 S CB 1.133 64.278 63.200 -0.091 0.000 0.914 49 S HN 0.974 nan 8.310 nan 0.000 0.515 50 V N 1.095 120.955 119.914 -0.090 0.000 2.925 50 V HA 0.810 4.931 4.120 0.002 0.000 0.311 50 V C 0.738 176.791 176.094 -0.069 0.000 1.104 50 V CA 0.053 62.315 62.300 -0.062 0.000 0.954 50 V CB 0.808 32.578 31.823 -0.088 0.000 1.022 50 V HN 0.775 nan 8.190 nan 0.000 0.427 51 G N 3.044 111.842 108.800 -0.003 0.000 2.741 51 G HA2 -0.085 3.876 3.960 0.002 0.000 0.222 51 G HA3 -0.085 3.876 3.960 0.002 0.000 0.222 51 G C -0.495 174.453 174.900 0.081 0.000 1.364 51 G CA 0.063 45.209 45.100 0.078 0.000 0.866 51 G HN 1.788 nan 8.290 nan 0.000 0.555 52 F N -0.343 119.590 119.950 -0.028 0.000 2.408 52 F HA 0.538 5.066 4.527 0.002 0.000 0.303 52 F C 1.517 177.301 175.800 -0.028 0.000 1.268 52 F CA -0.293 57.692 58.000 -0.024 0.000 1.218 52 F CB -0.312 38.679 39.000 -0.015 0.000 1.283 52 F HN 2.346 nan 8.300 nan 0.000 0.545 53 G N 0.200 108.921 108.800 -0.133 0.000 2.395 53 G HA2 0.277 4.238 3.960 0.002 0.000 0.300 53 G HA3 0.277 4.238 3.960 0.002 0.000 0.300 53 G C -0.002 174.755 174.900 -0.238 0.000 0.998 53 G CA 0.322 45.277 45.100 -0.241 0.000 1.046 53 G HN 1.830 nan 8.290 nan 0.000 0.513 54 G N -1.837 106.874 108.800 -0.148 0.000 2.646 54 G HA2 0.700 4.661 3.960 0.002 0.000 0.291 54 G HA3 0.700 4.661 3.960 0.002 0.000 0.291 54 G C 0.152 175.001 174.900 -0.085 0.000 1.445 54 G CA 0.458 45.484 45.100 -0.124 0.000 0.814 54 G HN 1.513 nan 8.290 nan 0.000 0.495 55 S N 1.137 116.791 115.700 -0.077 0.000 3.292 55 S HA -0.130 4.341 4.470 0.002 0.000 0.360 55 S C -1.793 172.758 174.600 -0.082 0.000 0.930 55 S CA 0.802 58.958 58.200 -0.074 0.000 1.317 55 S CB -1.236 61.926 63.200 -0.064 0.000 0.920 55 S HN 0.745 nan 8.310 nan 0.000 0.540 56 P HA 0.300 nan 4.420 nan 0.000 0.275 56 P C 0.188 177.397 177.300 -0.152 0.000 1.228 56 P CA -0.483 62.551 63.100 -0.110 0.000 0.786 56 P CB 0.662 32.301 31.700 -0.102 0.000 0.927 57 D N 0.984 121.306 120.400 -0.130 0.000 2.348 57 D HA -0.004 4.637 4.640 0.002 0.000 0.272 57 D C 1.128 177.330 176.300 -0.162 0.000 1.237 57 D CA -0.073 53.856 54.000 -0.118 0.000 1.042 57 D CB -0.251 40.521 40.800 -0.046 0.000 1.117 57 D HN 0.370 nan 8.370 nan 0.000 0.548 58 E N -1.174 119.005 120.200 -0.035 0.000 2.204 58 E HA -0.033 4.318 4.350 0.002 0.000 0.194 58 E C 1.672 178.470 176.600 0.331 0.000 0.989 58 E CA 0.555 57.042 56.400 0.145 0.000 0.824 58 E CB -0.137 29.815 29.700 0.419 0.000 0.756 58 E HN 0.371 nan 8.360 nan 0.000 0.477 59 L N -0.365 120.934 121.223 0.125 0.000 2.611 59 L HA 0.195 4.536 4.340 0.002 0.000 0.229 59 L C 1.336 178.060 176.870 -0.242 0.000 1.137 59 L CA 0.317 55.193 54.840 0.059 0.000 0.901 59 L CB 0.057 42.151 42.059 0.059 0.000 1.098 59 L HN 0.278 nan 8.230 nan 0.000 0.456 60 G N 0.634 109.132 108.800 -0.503 0.000 2.205 60 G HA2 -0.320 3.641 3.960 0.002 0.000 0.261 60 G HA3 -0.320 3.641 3.960 0.002 0.000 0.261 60 G C 0.237 174.985 174.900 -0.254 0.000 0.980 60 G CA 0.324 45.022 45.100 -0.671 0.000 0.632 60 G HN 0.488 nan 8.290 nan 0.000 0.533 61 E N 0.943 121.053 120.200 -0.150 0.000 2.301 61 E HA 0.521 4.872 4.350 0.002 0.000 0.275 61 E C -0.186 176.380 176.600 -0.057 0.000 1.030 61 E CA -0.153 56.203 56.400 -0.073 0.000 0.852 61 E CB 0.546 30.222 29.700 -0.039 0.000 1.060 61 E HN 0.110 nan 8.360 nan 0.000 0.401 62 T N 3.063 117.601 114.554 -0.028 0.000 2.845 62 T HA 0.336 4.688 4.350 0.002 0.000 0.288 62 T C -0.499 174.197 174.700 -0.006 0.000 0.980 62 T CA -0.545 61.544 62.100 -0.018 0.000 1.071 62 T CB 1.179 70.052 68.868 0.009 0.000 0.941 62 T HN 0.576 nan 8.240 nan 0.000 0.487 63 T N 1.395 115.940 114.554 -0.015 0.000 2.886 63 T HA 0.695 5.046 4.350 0.002 0.000 0.292 63 T C -0.646 174.046 174.700 -0.014 0.000 1.012 63 T CA -0.985 61.108 62.100 -0.013 0.000 0.982 63 T CB 0.671 69.527 68.868 -0.021 0.000 1.018 63 T HN 0.369 nan 8.240 nan 0.000 0.451 64 L N 2.415 123.633 121.223 -0.008 0.000 2.309 64 L HA 0.621 4.962 4.340 0.002 0.000 0.282 64 L C -0.637 176.222 176.870 -0.018 0.000 1.036 64 L CA -1.049 53.787 54.840 -0.007 0.000 0.806 64 L CB 1.230 43.294 42.059 0.007 0.000 1.220 64 L HN 0.636 nan 8.230 nan 0.000 0.429 65 D N 2.458 122.848 120.400 -0.016 0.000 2.278 65 D HA 0.752 5.393 4.640 0.002 0.000 0.245 65 D C -0.572 175.722 176.300 -0.009 0.000 1.052 65 D CA -0.105 53.883 54.000 -0.020 0.000 0.834 65 D CB 2.398 43.184 40.800 -0.023 0.000 1.194 65 D HN 0.657 nan 8.370 nan 0.000 0.481 66 A N 1.542 124.353 122.820 -0.015 0.000 2.606 66 A HA 0.825 5.146 4.320 0.002 0.000 0.293 66 A C -1.163 176.414 177.584 -0.011 0.000 1.082 66 A CA -0.840 51.195 52.037 -0.005 0.000 0.685 66 A CB 1.664 20.662 19.000 -0.004 0.000 1.284 66 A HN 0.612 nan 8.150 nan 0.000 0.408 67 M N 0.670 120.270 119.600 -0.001 0.000 2.534 67 M HA 0.846 5.327 4.480 0.002 0.000 0.280 67 M C -1.991 174.312 176.300 0.005 0.000 1.217 67 M CA -0.448 54.849 55.300 -0.005 0.000 0.893 67 M CB 1.777 34.371 32.600 -0.009 0.000 1.730 67 M HN 0.810 nan 8.290 nan 0.000 0.483 68 I N 2.834 123.405 120.570 0.001 0.000 2.686 68 I HA 0.739 4.910 4.170 0.002 0.000 0.295 68 I C -1.916 174.202 176.117 0.001 0.000 1.114 68 I CA -0.963 60.341 61.300 0.006 0.000 1.038 68 I CB 2.327 40.333 38.000 0.010 0.000 1.238 68 I HN 1.038 nan 8.210 nan 0.000 0.420 69 M N 6.740 126.341 119.600 0.002 0.000 2.271 69 M HA 0.377 4.858 4.480 0.002 0.000 0.285 69 M C -2.054 174.246 176.300 -0.000 0.000 1.059 69 M CA -0.553 54.746 55.300 -0.001 0.000 0.940 69 M CB 1.600 34.199 32.600 -0.002 0.000 1.636 69 M HN 0.506 nan 8.290 nan 0.000 0.460 70 D N 3.068 123.466 120.400 -0.003 0.000 2.316 70 D HA 0.377 5.018 4.640 0.002 0.000 0.245 70 D C 1.012 177.310 176.300 -0.003 0.000 1.171 70 D CA 0.302 54.300 54.000 -0.003 0.000 0.856 70 D CB 1.682 42.478 40.800 -0.005 0.000 1.090 70 D HN 0.804 nan 8.370 nan 0.000 0.476 71 G N 2.620 111.418 108.800 -0.003 0.000 2.650 71 G HA2 -0.146 3.815 3.960 0.002 0.000 0.214 71 G HA3 -0.146 3.815 3.960 0.002 0.000 0.214 71 G C 1.248 176.146 174.900 -0.004 0.000 1.136 71 G CA 0.622 45.720 45.100 -0.003 0.000 0.789 71 G HN 0.541 nan 8.290 nan 0.000 0.536 72 T N 0.880 115.432 114.554 -0.004 0.000 2.706 72 T HA -0.103 4.248 4.350 0.002 0.000 0.255 72 T C 2.803 177.500 174.700 -0.004 0.000 1.048 72 T CA 1.957 64.055 62.100 -0.005 0.000 1.153 72 T CB -0.559 68.305 68.868 -0.005 0.000 0.865 72 T HN 0.466 nan 8.240 nan 0.000 0.414 73 T N -0.621 113.931 114.554 -0.005 0.000 3.054 73 T HA 0.207 4.558 4.350 0.002 0.000 0.259 73 T C 1.150 175.847 174.700 -0.005 0.000 1.092 73 T CA 0.316 62.413 62.100 -0.005 0.000 1.121 73 T CB -0.466 68.399 68.868 -0.005 0.000 0.912 73 T HN 0.230 nan 8.240 nan 0.000 0.489 74 M N 1.330 120.928 119.600 -0.005 0.000 2.427 74 M HA -0.124 4.357 4.480 0.002 0.000 0.204 74 M C -1.428 174.869 176.300 -0.005 0.000 0.413 74 M CA 0.245 55.542 55.300 -0.005 0.000 0.507 74 M CB -1.286 31.311 32.600 -0.005 0.000 1.823 74 M HN 0.253 nan 8.290 nan 0.000 0.859 75 D N -0.623 119.774 120.400 -0.006 0.000 2.217 75 D HA 0.778 5.419 4.640 0.002 0.000 0.248 75 D C -0.335 175.961 176.300 -0.007 0.000 1.008 75 D CA -0.180 53.816 54.000 -0.006 0.000 0.914 75 D CB 1.715 42.511 40.800 -0.007 0.000 1.182 75 D HN 0.047 nan 8.370 nan 0.000 0.451 76 V N -0.094 119.815 119.914 -0.008 0.000 2.876 76 V HA 0.806 4.927 4.120 0.002 0.000 0.312 76 V C 0.188 176.274 176.094 -0.013 0.000 1.085 76 V CA -0.894 61.400 62.300 -0.010 0.000 0.945 76 V CB 2.320 34.136 31.823 -0.011 0.000 1.017 76 V HN 0.615 nan 8.190 nan 0.000 0.428 77 G N 1.567 110.358 108.800 -0.016 0.000 2.626 77 G HA2 0.822 4.783 3.960 0.002 0.000 0.304 77 G HA3 0.822 4.783 3.960 0.002 0.000 0.304 77 G C -0.868 174.015 174.900 -0.029 0.000 1.385 77 G CA -0.011 45.075 45.100 -0.022 0.000 0.957 77 G HN 1.187 nan 8.290 nan 0.000 0.504 78 A N 1.107 123.897 122.820 -0.049 0.000 2.556 78 A HA 0.918 5.239 4.320 0.002 0.000 0.294 78 A C -0.723 176.816 177.584 -0.076 0.000 1.091 78 A CA -0.541 51.465 52.037 -0.051 0.000 0.704 78 A CB 1.957 20.930 19.000 -0.044 0.000 1.300 78 A HN 2.090 nan 8.150 nan 0.000 0.406 79 V N -1.427 118.448 119.914 -0.065 0.000 2.841 79 V HA 0.989 5.110 4.120 0.002 0.000 0.310 79 V C -0.072 175.987 176.094 -0.058 0.000 1.090 79 V CA -0.016 62.240 62.300 -0.074 0.000 0.930 79 V CB 1.404 33.184 31.823 -0.073 0.000 1.014 79 V HN 1.834 nan 8.190 nan 0.000 0.425 80 G N 0.983 109.747 108.800 -0.061 0.000 2.662 80 G HA2 0.578 4.539 3.960 0.002 0.000 0.302 80 G HA3 0.578 4.539 3.960 0.002 0.000 0.302 80 G C -0.434 174.438 174.900 -0.047 0.000 1.389 80 G CA 0.044 45.113 45.100 -0.051 0.000 0.998 80 G HN 1.437 nan 8.290 nan 0.000 0.502 81 D N -0.910 119.466 120.400 -0.040 0.000 2.772 81 D HA -0.192 4.449 4.640 0.002 0.000 0.233 81 D C 0.321 176.605 176.300 -0.027 0.000 1.143 81 D CA 0.517 54.497 54.000 -0.033 0.000 0.700 81 D CB -0.875 39.905 40.800 -0.033 0.000 1.076 81 D HN 0.491 nan 8.370 nan 0.000 0.430 82 L N 0.876 122.081 121.223 -0.030 0.000 2.562 82 L HA 0.238 4.579 4.340 0.002 0.000 0.271 82 L C 0.317 177.177 176.870 -0.016 0.000 1.167 82 L CA 0.645 55.468 54.840 -0.029 0.000 0.917 82 L CB 0.257 42.291 42.059 -0.042 0.000 1.187 82 L HN 0.077 nan 8.230 nan 0.000 0.482 83 R N 5.300 125.795 120.500 -0.009 0.000 2.407 83 R HA 0.522 4.863 4.340 0.002 0.000 0.303 83 R C 0.123 176.426 176.300 0.005 0.000 0.981 83 R CA -0.798 55.302 56.100 0.000 0.000 0.905 83 R CB 0.980 31.281 30.300 0.003 0.000 1.099 83 R HN 0.581 nan 8.270 nan 0.000 0.459 84 R N 1.100 121.606 120.500 0.010 0.000 3.641 84 R HA -0.156 4.185 4.340 0.002 0.000 0.286 84 R C -0.698 175.609 176.300 0.011 0.000 1.153 84 R CA 0.673 56.780 56.100 0.012 0.000 0.775 84 R CB -1.232 29.076 30.300 0.014 0.000 1.215 84 R HN 0.453 nan 8.270 nan 0.000 0.474 85 I N -0.123 120.450 120.570 0.005 0.000 2.512 85 I HA 0.126 4.297 4.170 0.002 0.000 0.287 85 I C 1.084 177.204 176.117 0.004 0.000 1.069 85 I CA -0.641 60.662 61.300 0.006 0.000 1.056 85 I CB 1.867 39.840 38.000 -0.044 0.000 1.229 85 I HN 0.003 nan 8.210 nan 0.000 0.429 86 K N 2.848 123.253 120.400 0.008 0.000 2.116 86 K HA 0.014 4.335 4.320 0.002 0.000 0.203 86 K C 0.962 177.589 176.600 0.045 0.000 1.052 86 K CA 0.746 57.035 56.287 0.004 0.000 0.952 86 K CB 0.192 32.624 32.500 -0.114 0.000 0.729 86 K HN 0.463 nan 8.250 nan 0.000 0.446 87 N N 0.897 119.645 118.700 0.080 0.000 3.124 87 N HA 0.096 4.837 4.740 0.002 0.000 0.284 87 N C 0.573 176.095 175.510 0.020 0.000 1.209 87 N CA -0.411 52.704 53.050 0.108 0.000 1.149 87 N CB 0.568 39.203 38.487 0.248 0.000 1.434 87 N HN 0.133 nan 8.380 nan 0.000 0.529 88 A N 2.866 125.685 122.820 -0.002 0.000 1.849 88 A HA -0.204 4.117 4.320 0.002 0.000 0.217 88 A C 1.929 179.492 177.584 -0.036 0.000 1.202 88 A CA 1.080 53.092 52.037 -0.042 0.000 0.629 88 A CB -0.512 18.482 19.000 -0.011 0.000 0.834 88 A HN 0.679 nan 8.150 nan 0.000 0.447 89 I N 0.090 120.667 120.570 0.012 0.000 2.530 89 I HA -0.147 4.024 4.170 0.002 0.000 0.257 89 I C 2.136 178.283 176.117 0.050 0.000 1.179 89 I CA 1.432 62.749 61.300 0.027 0.000 1.440 89 I CB -0.305 37.721 38.000 0.043 0.000 1.087 89 I HN 0.264 nan 8.210 nan 0.000 0.440 90 G N -0.686 108.164 108.800 0.084 0.000 2.394 90 G HA2 -0.141 3.820 3.960 0.002 0.000 0.215 90 G HA3 -0.141 3.820 3.960 0.002 0.000 0.215 90 G C 1.586 176.573 174.900 0.146 0.000 1.165 90 G CA 0.866 46.093 45.100 0.212 0.000 0.784 90 G HN 0.330 nan 8.290 nan 0.000 0.535 91 V N 1.442 121.231 119.914 -0.209 0.000 2.548 91 V HA -0.039 4.082 4.120 0.002 0.000 0.249 91 V C 3.243 179.337 176.094 -0.000 0.000 1.055 91 V CA 1.750 63.863 62.300 -0.311 0.000 1.065 91 V CB -0.545 30.990 31.823 -0.480 0.000 0.681 91 V HN 0.448 nan 8.190 nan 0.000 0.462 92 A N 0.598 123.408 122.820 -0.017 0.000 1.898 92 A HA -0.230 4.091 4.320 0.002 0.000 0.216 92 A C 2.319 179.917 177.584 0.023 0.000 1.181 92 A CA 1.955 53.990 52.037 -0.003 0.000 0.620 92 A CB -0.497 18.495 19.000 -0.013 0.000 0.819 92 A HN 0.468 nan 8.150 nan 0.000 0.442 93 R N 0.043 120.567 120.500 0.040 0.000 2.120 93 R HA -0.105 4.236 4.340 0.002 0.000 0.234 93 R C 1.861 178.170 176.300 0.015 0.000 1.123 93 R CA 1.698 57.816 56.100 0.030 0.000 0.975 93 R CB -0.153 30.176 30.300 0.049 0.000 0.866 93 R HN 0.328 nan 8.270 nan 0.000 0.446 94 K N -0.213 120.243 120.400 0.093 0.000 2.025 94 K HA -0.023 4.298 4.320 0.002 0.000 0.207 94 K C 2.015 178.724 176.600 0.182 0.000 1.049 94 K CA 1.375 57.727 56.287 0.108 0.000 0.933 94 K CB -0.511 32.199 32.500 0.350 0.000 0.714 94 K HN 0.112 nan 8.250 nan 0.000 0.438 95 V N 2.121 122.163 119.914 0.213 0.000 2.469 95 V HA -0.223 3.898 4.120 0.002 0.000 0.251 95 V C 2.367 178.472 176.094 0.019 0.000 1.064 95 V CA 1.380 63.705 62.300 0.041 0.000 1.066 95 V CB -0.560 31.174 31.823 -0.148 0.000 0.667 95 V HN 0.180 nan 8.190 nan 0.000 0.461 96 L N 0.105 121.326 121.223 -0.002 0.000 2.109 96 L HA -0.050 4.291 4.340 0.002 0.000 0.207 96 L C 2.166 179.010 176.870 -0.043 0.000 1.086 96 L CA 1.875 56.702 54.840 -0.021 0.000 0.760 96 L CB -0.447 41.599 42.059 -0.022 0.000 0.910 96 L HN 0.331 nan 8.230 nan 0.000 0.437 97 E N -1.849 118.279 120.200 -0.121 0.000 2.452 97 E HA 0.017 4.368 4.350 0.002 0.000 0.197 97 E C 0.615 177.125 176.600 -0.149 0.000 1.022 97 E CA 0.248 56.528 56.400 -0.200 0.000 0.890 97 E CB 0.190 29.683 29.700 -0.344 0.000 0.918 97 E HN 0.578 nan 8.360 nan 0.000 0.496 98 H N -0.517 118.625 119.070 0.120 0.000 2.923 98 H HA 0.179 4.736 4.556 0.002 0.000 0.268 98 H C 0.299 175.700 175.328 0.121 0.000 1.148 98 H CA 0.435 56.559 56.048 0.125 0.000 1.146 98 H CB 0.848 30.710 29.762 0.167 0.000 1.607 98 H HN 0.061 nan 8.280 nan 0.000 0.566 99 T N -2.156 112.493 114.554 0.157 0.000 2.864 99 T HA 0.272 4.623 4.350 0.002 0.000 0.299 99 T C 0.966 175.636 174.700 -0.050 0.000 1.166 99 T CA -0.290 61.831 62.100 0.035 0.000 1.007 99 T CB 2.125 71.010 68.868 0.028 0.000 1.219 99 T HN 0.026 nan 8.240 nan 0.000 0.506 100 T N -1.444 113.003 114.554 -0.178 0.000 3.086 100 T HA 0.247 4.598 4.350 0.002 0.000 0.250 100 T C 0.608 175.237 174.700 -0.118 0.000 1.074 100 T CA -0.057 61.959 62.100 -0.140 0.000 0.988 100 T CB -0.445 68.337 68.868 -0.144 0.000 0.988 100 T HN 0.683 nan 8.240 nan 0.000 0.530 101 H N 0.852 119.904 119.070 -0.029 0.000 2.509 101 H HA 0.448 5.005 4.556 0.002 0.000 0.360 101 H C 1.035 176.325 175.328 -0.063 0.000 1.398 101 H CA -0.280 55.735 56.048 -0.054 0.000 1.429 101 H CB 0.951 30.660 29.762 -0.088 0.000 1.611 101 H HN 0.100 nan 8.280 nan 0.000 0.606 102 T N -0.081 114.522 114.554 0.082 0.000 3.075 102 T HA 0.122 4.473 4.350 0.002 0.000 0.251 102 T C -0.103 174.573 174.700 -0.039 0.000 0.979 102 T CA -0.035 62.068 62.100 0.006 0.000 1.033 102 T CB 0.454 69.321 68.868 -0.001 0.000 1.104 102 T HN 0.143 nan 8.240 nan 0.000 0.473 103 L N 1.915 123.098 121.223 -0.067 0.000 2.409 103 L HA 0.730 5.071 4.340 0.002 0.000 0.272 103 L C -2.086 174.691 176.870 -0.155 0.000 0.980 103 L CA -0.904 53.874 54.840 -0.103 0.000 0.826 103 L CB 1.620 43.629 42.059 -0.083 0.000 1.268 103 L HN -0.030 nan 8.230 nan 0.000 0.407 104 L N 5.821 126.938 121.223 -0.175 0.000 2.381 104 L HA 0.805 5.146 4.340 0.002 0.000 0.274 104 L C -0.488 176.299 176.870 -0.138 0.000 0.988 104 L CA -0.434 54.283 54.840 -0.205 0.000 0.824 104 L CB 2.059 43.913 42.059 -0.340 0.000 1.263 104 L HN 0.515 nan 8.230 nan 0.000 0.410 105 V N 0.841 120.691 119.914 -0.107 0.000 3.126 105 V HA 1.076 5.197 4.120 0.002 0.000 0.314 105 V C 0.434 176.498 176.094 -0.049 0.000 1.138 105 V CA 0.029 62.286 62.300 -0.073 0.000 1.034 105 V CB 1.122 32.905 31.823 -0.067 0.000 1.075 105 V HN 1.132 nan 8.190 nan 0.000 0.442 106 G N 1.914 110.692 108.800 -0.036 0.000 2.575 106 G HA2 -0.253 3.708 3.960 0.002 0.000 0.267 106 G HA3 -0.253 3.708 3.960 0.002 0.000 0.267 106 G C 0.631 175.527 174.900 -0.008 0.000 1.264 106 G CA 0.776 45.864 45.100 -0.021 0.000 0.935 106 G HN 1.809 nan 8.290 nan 0.000 0.568 107 E N 0.236 120.437 120.200 0.001 0.000 2.418 107 E HA 0.012 4.363 4.350 0.002 0.000 0.197 107 E C 2.274 178.886 176.600 0.021 0.000 1.026 107 E CA 1.641 58.048 56.400 0.012 0.000 0.862 107 E CB -0.382 29.326 29.700 0.013 0.000 0.799 107 E HN 0.397 nan 8.360 nan 0.000 0.518 108 S N 1.153 116.862 115.700 0.014 0.000 2.406 108 S HA 0.138 4.609 4.470 0.002 0.000 0.224 108 S C 2.073 176.702 174.600 0.048 0.000 1.030 108 S CA 0.677 58.892 58.200 0.024 0.000 0.958 108 S CB 0.008 63.208 63.200 0.000 0.000 0.811 108 S HN 0.507 nan 8.310 nan 0.000 0.489 109 A N 1.423 124.256 122.820 0.022 0.000 2.014 109 A HA -0.037 4.284 4.320 0.002 0.000 0.218 109 A C 2.188 179.834 177.584 0.104 0.000 1.163 109 A CA 1.596 53.656 52.037 0.038 0.000 0.652 109 A CB -1.010 17.972 19.000 -0.029 0.000 0.808 109 A HN 0.438 nan 8.150 nan 0.000 0.449 110 T N -0.191 114.401 114.554 0.063 0.000 2.777 110 T HA -0.109 4.242 4.350 0.002 0.000 0.266 110 T C 2.038 176.788 174.700 0.083 0.000 1.040 110 T CA 1.891 64.024 62.100 0.055 0.000 1.141 110 T CB -0.485 68.403 68.868 0.035 0.000 0.868 110 T HN 0.540 nan 8.240 nan 0.000 0.444 111 T N 2.068 116.678 114.554 0.093 0.000 2.635 111 T HA -0.117 4.234 4.350 0.002 0.000 0.267 111 T C 1.536 176.309 174.700 0.121 0.000 1.040 111 T CA 1.377 63.532 62.100 0.093 0.000 1.156 111 T CB -0.649 68.273 68.868 0.091 0.000 0.863 111 T HN 0.353 nan 8.240 nan 0.000 0.430 112 F N 2.298 122.262 119.950 0.024 0.000 2.063 112 F HA -0.190 4.338 4.527 0.002 0.000 0.298 112 F C 2.481 178.321 175.800 0.067 0.000 1.109 112 F CA 1.411 59.435 58.000 0.040 0.000 1.212 112 F CB -0.788 38.226 39.000 0.023 0.000 0.973 112 F HN 0.157 nan 8.300 nan 0.000 0.480 113 A N -0.331 122.538 122.820 0.082 0.000 1.972 113 A HA -0.234 4.087 4.320 0.002 0.000 0.219 113 A C 2.138 179.832 177.584 0.182 0.000 1.169 113 A CA 1.825 53.870 52.037 0.015 0.000 0.635 113 A CB -0.819 18.096 19.000 -0.143 0.000 0.810 113 A HN 0.657 nan 8.150 nan 0.000 0.446 114 Q N -0.477 119.378 119.800 0.092 0.000 2.079 114 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 114 Q C 2.379 178.389 176.000 0.017 0.000 0.974 114 Q CA 1.569 57.418 55.803 0.075 0.000 0.840 114 Q CB -0.169 28.598 28.738 0.047 0.000 0.898 114 Q HN 0.652 nan 8.270 nan 0.000 0.430 115 S N 0.420 116.094 115.700 -0.042 0.000 2.399 115 S HA -0.075 4.396 4.470 0.002 0.000 0.231 115 S C 1.712 176.236 174.600 -0.128 0.000 1.022 115 S CA 0.937 59.080 58.200 -0.096 0.000 0.983 115 S CB 0.011 63.129 63.200 -0.137 0.000 0.803 115 S HN 0.327 nan 8.310 nan 0.000 0.480 116 M N -0.141 119.387 119.600 -0.120 0.000 2.558 116 M HA 0.194 4.675 4.480 0.002 0.000 0.255 116 M C 1.539 177.801 176.300 -0.063 0.000 1.113 116 M CA 0.698 55.969 55.300 -0.049 0.000 1.097 116 M CB -0.830 31.825 32.600 0.092 0.000 1.426 116 M HN 0.474 nan 8.290 nan 0.000 0.488 117 G N 0.754 109.526 108.800 -0.048 0.000 2.141 117 G HA2 -0.193 3.768 3.960 0.002 0.000 0.164 117 G HA3 -0.193 3.768 3.960 0.002 0.000 0.164 117 G C -0.390 174.337 174.900 -0.287 0.000 1.009 117 G CA -0.665 44.333 45.100 -0.172 0.000 0.677 117 G HN 0.321 nan 8.290 nan 0.000 0.508 118 F N 0.581 120.504 119.950 -0.046 0.000 2.394 118 F HA 0.607 5.136 4.527 0.002 0.000 0.340 118 F C 1.249 177.030 175.800 -0.031 0.000 1.105 118 F CA -1.026 56.955 58.000 -0.031 0.000 1.124 118 F CB 1.037 40.027 39.000 -0.016 0.000 1.145 118 F HN -0.026 nan 8.300 nan 0.000 0.505 119 I N 3.594 124.224 120.570 0.099 0.000 2.505 119 I HA -0.026 4.145 4.170 0.002 0.000 0.287 119 I C 0.403 176.555 176.117 0.058 0.000 1.104 119 I CA -0.165 61.162 61.300 0.045 0.000 1.387 119 I CB 0.095 38.095 38.000 0.000 0.000 1.404 119 I HN 0.499 nan 8.210 nan 0.000 0.528 120 N N 8.642 127.369 118.700 0.044 0.000 2.416 120 N HA 0.062 4.803 4.740 0.002 0.000 0.265 120 N C -0.704 174.813 175.510 0.012 0.000 1.195 120 N CA 0.128 53.198 53.050 0.033 0.000 0.943 120 N CB 0.293 38.798 38.487 0.030 0.000 1.115 120 N HN 0.729 nan 8.380 nan 0.000 0.481 121 E N 0.972 121.174 120.200 0.004 0.000 2.433 121 E HA 0.263 4.614 4.350 0.002 0.000 0.278 121 E C -1.500 175.094 176.600 -0.010 0.000 0.976 121 E CA -0.996 55.396 56.400 -0.012 0.000 0.793 121 E CB 0.645 30.322 29.700 -0.038 0.000 1.311 121 E HN 0.205 nan 8.360 nan 0.000 0.460 122 D N 1.023 121.420 120.400 -0.006 0.000 2.383 122 D HA 0.083 4.724 4.640 0.002 0.000 0.252 122 D C 0.439 176.754 176.300 0.024 0.000 1.166 122 D CA -0.044 53.963 54.000 0.012 0.000 0.879 122 D CB 0.892 41.703 40.800 0.018 0.000 1.164 122 D HN 0.539 nan 8.370 nan 0.000 0.462 123 L N 1.978 123.235 121.223 0.056 0.000 2.592 123 L HA 0.126 4.467 4.340 0.002 0.000 0.227 123 L C 0.743 177.729 176.870 0.193 0.000 1.127 123 L CA -0.104 54.818 54.840 0.137 0.000 0.884 123 L CB -0.213 41.920 42.059 0.123 0.000 1.065 123 L HN 0.183 nan 8.230 nan 0.000 0.457 124 S N 0.469 116.239 115.700 0.116 0.000 2.603 124 S HA 0.455 4.927 4.470 0.002 0.000 0.268 124 S C 0.430 175.105 174.600 0.125 0.000 1.317 124 S CA -0.411 57.842 58.200 0.089 0.000 1.012 124 S CB 1.382 64.610 63.200 0.047 0.000 0.926 124 S HN 0.378 nan 8.310 nan 0.000 0.539 125 T N -2.290 112.315 114.554 0.085 0.000 2.923 125 T HA 0.381 4.732 4.350 0.002 0.000 0.311 125 T C 0.953 175.682 174.700 0.048 0.000 1.183 125 T CA -0.559 61.591 62.100 0.082 0.000 1.020 125 T CB 1.208 70.114 68.868 0.062 0.000 1.165 125 T HN 0.372 nan 8.240 nan 0.000 0.482 126 S N 1.456 117.184 115.700 0.047 0.000 2.407 126 S HA -0.177 4.294 4.470 0.002 0.000 0.235 126 S C 2.322 176.942 174.600 0.034 0.000 1.036 126 S CA 1.088 59.312 58.200 0.041 0.000 1.013 126 S CB -1.056 62.166 63.200 0.037 0.000 0.820 126 S HN 1.123 nan 8.310 nan 0.000 0.476 127 A N 2.490 125.320 122.820 0.017 0.000 1.858 127 A HA -0.071 4.251 4.320 0.002 0.000 0.216 127 A C 2.555 180.146 177.584 0.011 0.000 1.190 127 A CA 2.159 54.198 52.037 0.004 0.000 0.617 127 A CB -1.286 17.698 19.000 -0.028 0.000 0.827 127 A HN 0.753 nan 8.150 nan 0.000 0.443 128 S N -0.648 115.052 115.700 0.001 0.000 2.428 128 S HA -0.190 4.281 4.470 0.002 0.000 0.230 128 S C 1.923 176.556 174.600 0.055 0.000 1.014 128 S CA 1.272 59.477 58.200 0.009 0.000 0.957 128 S CB -0.512 62.676 63.200 -0.020 0.000 0.784 128 S HN 0.649 nan 8.310 nan 0.000 0.499 129 Q N 1.001 120.836 119.800 0.058 0.000 2.084 129 Q HA 0.011 4.352 4.340 0.002 0.000 0.202 129 Q C 2.565 178.649 176.000 0.139 0.000 0.978 129 Q CA 1.581 57.439 55.803 0.090 0.000 0.844 129 Q CB -0.468 28.312 28.738 0.070 0.000 0.898 129 Q HN 0.806 nan 8.270 nan 0.000 0.426 130 A N 0.504 123.384 122.820 0.100 0.000 1.930 130 A HA -0.096 4.225 4.320 0.002 0.000 0.215 130 A C 1.982 179.635 177.584 0.115 0.000 1.176 130 A CA 0.562 52.657 52.037 0.097 0.000 0.632 130 A CB -0.442 18.595 19.000 0.061 0.000 0.819 130 A HN 0.321 nan 8.150 nan 0.000 0.445 131 L N -0.482 120.806 121.223 0.107 0.000 2.187 131 L HA -0.217 4.124 4.340 0.002 0.000 0.213 131 L C 2.310 179.298 176.870 0.197 0.000 1.100 131 L CA 2.413 57.319 54.840 0.111 0.000 0.765 131 L CB -0.572 41.525 42.059 0.062 0.000 0.904 131 L HN 0.679 nan 8.230 nan 0.000 0.437 132 H N -1.595 117.548 119.070 0.121 0.000 2.415 132 H HA -0.049 4.508 4.556 0.002 0.000 0.297 132 H C 2.133 177.647 175.328 0.309 0.000 1.048 132 H CA 1.190 57.369 56.048 0.220 0.000 1.365 132 H CB 0.363 30.214 29.762 0.148 0.000 1.421 132 H HN 0.549 nan 8.280 nan 0.000 0.533 133 S N 0.028 115.799 115.700 0.118 0.000 2.387 133 S HA -0.117 4.354 4.470 0.002 0.000 0.226 133 S C 1.777 176.382 174.600 0.009 0.000 1.026 133 S CA 1.029 59.235 58.200 0.010 0.000 0.972 133 S CB -0.142 63.095 63.200 0.062 0.000 0.814 133 S HN 0.366 nan 8.310 nan 0.000 0.477 134 D N 0.514 120.955 120.400 0.069 0.000 2.117 134 D HA -0.107 4.534 4.640 0.002 0.000 0.197 134 D C 1.453 177.793 176.300 0.067 0.000 0.987 134 D CA 1.219 55.253 54.000 0.056 0.000 0.829 134 D CB -0.241 40.604 40.800 0.075 0.000 0.961 134 D HN 0.653 nan 8.370 nan 0.000 0.460 135 W N 1.865 123.127 121.300 -0.064 0.000 2.335 135 W HA -0.142 4.519 4.660 0.001 0.000 0.311 135 W C 2.110 178.569 176.519 -0.100 0.000 1.213 135 W CA 1.058 58.364 57.345 -0.065 0.000 1.274 135 W CB -0.649 28.791 29.460 -0.034 0.000 1.148 135 W HN -0.100 nan 8.180 nan 0.000 0.498 136 L N 0.572 121.581 121.223 -0.357 0.000 2.083 136 L HA -0.171 4.170 4.340 0.002 0.000 0.209 136 L C 2.641 179.298 176.870 -0.355 0.000 1.083 136 L CA 1.366 55.881 54.840 -0.542 0.000 0.752 136 L CB -1.202 40.638 42.059 -0.365 0.000 0.899 136 L HN 0.137 nan 8.230 nan 0.000 0.433 137 A N -0.158 122.535 122.820 -0.212 0.000 2.066 137 A HA -0.116 4.205 4.320 0.002 0.000 0.218 137 A C 2.047 179.540 177.584 -0.152 0.000 1.157 137 A CA 0.867 52.818 52.037 -0.144 0.000 0.670 137 A CB -0.320 18.632 19.000 -0.081 0.000 0.804 137 A HN 0.354 nan 8.150 nan 0.000 0.453 138 R N -0.126 120.260 120.500 -0.190 0.000 2.363 138 R HA 0.101 4.442 4.340 0.002 0.000 0.236 138 R C -0.348 175.810 176.300 -0.238 0.000 0.966 138 R CA 0.094 56.092 56.100 -0.170 0.000 1.100 138 R CB -0.209 30.019 30.300 -0.120 0.000 1.125 138 R HN 0.459 nan 8.270 nan 0.000 0.514 139 N N 0.139 118.665 118.700 -0.289 0.000 2.780 139 N HA -0.161 4.580 4.740 0.002 0.000 0.248 139 N C -0.655 174.611 175.510 -0.406 0.000 1.102 139 N CA 1.095 53.970 53.050 -0.292 0.000 0.697 139 N CB -1.697 36.666 38.487 -0.208 0.000 1.028 139 N HN 0.394 nan 8.380 nan 0.000 0.554 140 c N -0.536 117.596 118.600 -0.779 0.000 4.209 140 c HA -0.194 4.377 4.570 0.002 0.000 0.305 140 c C 0.246 174.114 174.090 -0.371 0.000 1.339 140 c CA 0.496 56.116 56.329 -1.182 0.000 2.062 140 c CB -1.558 40.503 42.510 -0.748 0.000 1.307 140 c HN 0.329 nan 8.230 nan 0.000 0.706 141 Q N 0.956 120.609 119.800 -0.245 0.000 2.331 141 Q HA 0.589 4.930 4.340 0.002 0.000 0.267 141 Q C -1.827 174.311 176.000 0.229 0.000 1.006 141 Q CA -1.179 54.647 55.803 0.038 0.000 0.818 141 Q CB 2.455 31.167 28.738 -0.044 0.000 1.276 141 Q HN 0.469 nan 8.270 nan 0.000 0.450 142 P HA 0.382 nan 4.420 nan 0.000 0.283 142 P C -0.988 176.361 177.300 0.081 0.000 1.278 142 P CA -0.496 62.645 63.100 0.069 0.000 0.834 142 P CB 1.356 33.022 31.700 -0.058 0.000 1.150 143 N N -1.293 117.341 118.700 -0.110 0.000 2.697 143 N HA 0.297 5.038 4.740 0.002 0.000 0.272 143 N C -1.163 174.050 175.510 -0.496 0.000 1.381 143 N CA -0.755 52.215 53.050 -0.135 0.000 0.797 143 N CB 0.306 39.012 38.487 0.365 0.000 1.523 143 N HN 0.217 nan 8.380 nan 0.000 0.518 144 Y N -1.592 118.785 120.300 0.128 0.000 2.751 144 Y HA 0.440 4.991 4.550 0.001 0.000 0.289 144 Y C -0.676 175.133 175.900 -0.152 0.000 1.110 144 Y CA -0.924 57.156 58.100 -0.034 0.000 1.251 144 Y CB -0.209 38.187 38.460 -0.106 0.000 1.178 144 Y HN 0.379 nan 8.280 nan 0.000 0.540 145 W N 1.875 123.117 121.300 -0.096 0.000 2.298 145 W HA 0.668 5.329 4.660 0.001 0.000 0.358 145 W C 0.259 176.695 176.519 -0.139 0.000 1.241 145 W CA -0.750 56.477 57.345 -0.198 0.000 1.385 145 W CB 0.806 29.910 29.460 -0.593 0.000 1.225 145 W HN -0.067 nan 8.180 nan 0.000 0.654 146 R N 0.479 121.076 120.500 0.161 0.000 2.687 146 R HA 0.262 4.603 4.340 0.002 0.000 0.265 146 R C -0.737 175.630 176.300 0.111 0.000 1.048 146 R CA -0.901 55.258 56.100 0.099 0.000 0.884 146 R CB 0.557 30.894 30.300 0.062 0.000 1.258 146 R HN 0.627 nan 8.270 nan 0.000 0.469 147 N N -0.442 118.310 118.700 0.087 0.000 2.738 147 N HA -0.166 4.575 4.740 0.002 0.000 0.249 147 N C -0.415 175.160 175.510 0.108 0.000 1.047 147 N CA 1.438 54.539 53.050 0.085 0.000 0.707 147 N CB -1.287 37.243 38.487 0.072 0.000 0.937 147 N HN 0.612 nan 8.380 nan 0.000 0.545 148 V N -2.893 117.093 119.914 0.119 0.000 3.202 148 V HA 0.873 4.994 4.120 0.002 0.000 0.306 148 V C -0.001 176.179 176.094 0.144 0.000 1.283 148 V CA -1.304 61.080 62.300 0.139 0.000 1.065 148 V CB 2.873 34.803 31.823 0.178 0.000 1.079 148 V HN 0.183 nan 8.190 nan 0.000 0.448 149 I N -1.550 119.101 120.570 0.135 0.000 2.608 149 I HA 0.819 4.990 4.170 0.002 0.000 0.295 149 I C -2.741 173.405 176.117 0.049 0.000 1.049 149 I CA -2.383 58.976 61.300 0.098 0.000 1.063 149 I CB 2.379 40.400 38.000 0.034 0.000 1.248 149 I HN 0.509 nan 8.210 nan 0.000 0.424 150 P HA 0.038 nan 4.420 nan 0.000 0.272 150 P C -0.826 176.618 177.300 0.240 0.000 1.240 150 P CA -0.032 63.093 63.100 0.042 0.000 0.791 150 P CB 0.530 32.166 31.700 -0.107 0.000 0.978 151 D N 1.532 122.097 120.400 0.274 0.000 2.502 151 D HA -0.024 4.617 4.640 0.002 0.000 0.249 151 D C -1.439 175.013 176.300 0.253 0.000 1.188 151 D CA -0.944 53.198 54.000 0.237 0.000 0.890 151 D CB 0.162 41.075 40.800 0.189 0.000 1.140 151 D HN 0.114 nan 8.370 nan 0.000 0.505 152 P HA -0.171 nan 4.420 nan 0.000 0.219 152 P C 1.088 178.436 177.300 0.081 0.000 1.146 152 P CA 1.049 64.249 63.100 0.167 0.000 0.808 152 P CB 0.029 31.737 31.700 0.014 0.000 0.779 153 S N -1.989 113.732 115.700 0.035 0.000 2.555 153 S HA 0.031 4.502 4.470 0.002 0.000 0.230 153 S C 1.551 176.088 174.600 -0.104 0.000 0.978 153 S CA 0.787 58.974 58.200 -0.022 0.000 0.934 153 S CB -0.498 62.693 63.200 -0.015 0.000 0.766 153 S HN 0.150 nan 8.310 nan 0.000 0.533 154 K N -1.349 118.943 120.400 -0.181 0.000 2.550 154 K HA 0.290 4.611 4.320 0.002 0.000 0.205 154 K C -0.784 175.404 176.600 -0.686 0.000 1.429 154 K CA 0.124 56.116 56.287 -0.491 0.000 0.997 154 K CB 0.716 32.773 32.500 -0.738 0.000 1.328 154 K HN 0.337 nan 8.250 nan 0.000 0.546 155 Y N -0.320 119.967 120.300 -0.022 0.000 2.630 155 Y HA 0.335 4.886 4.550 0.002 0.000 0.337 155 Y C 0.461 176.293 175.900 -0.113 0.000 1.051 155 Y CA -1.337 56.710 58.100 -0.088 0.000 1.121 155 Y CB 0.819 39.210 38.460 -0.115 0.000 1.299 155 Y HN -0.150 nan 8.280 nan 0.000 0.498 156 c N 0.792 119.356 118.600 -0.061 0.000 2.470 156 c HA 0.646 5.217 4.570 0.002 0.000 0.350 156 c C 1.307 175.066 174.090 -0.552 0.000 1.341 156 c CA -0.165 56.027 56.329 -0.230 0.000 2.440 156 c CB 0.267 42.620 42.510 -0.263 0.000 2.295 156 c HN 1.011 nan 8.230 nan 0.000 0.645 157 G N 0.838 109.193 108.800 -0.742 0.000 2.516 157 G HA2 0.476 4.437 3.960 0.002 0.000 0.276 157 G HA3 0.476 4.437 3.960 0.002 0.000 0.276 157 G C -2.584 171.982 174.900 -0.558 0.000 1.390 157 G CA -0.359 44.030 45.100 -1.185 0.000 1.050 157 G HN 0.629 nan 8.290 nan 0.000 0.519 158 P HA 0.266 nan 4.420 nan 0.000 0.271 158 P C -1.038 175.932 177.300 -0.550 0.000 1.216 158 P CA 0.035 62.902 63.100 -0.389 0.000 0.771 158 P CB 0.373 31.965 31.700 -0.180 0.000 0.864 159 Y N 1.575 121.601 120.300 -0.456 0.000 2.408 159 Y HA 0.590 5.141 4.550 0.001 0.000 0.324 159 Y C 1.078 176.835 175.900 -0.239 0.000 1.302 159 Y CA 0.028 57.846 58.100 -0.469 0.000 1.384 159 Y CB 1.174 39.054 38.460 -0.967 0.000 1.367 159 Y HN 0.289 nan 8.280 nan 0.000 0.525 160 K N 1.172 121.611 120.400 0.066 0.000 2.622 160 K HA 0.289 4.610 4.320 0.002 0.000 0.273 160 K C -3.501 173.157 176.600 0.096 0.000 0.957 160 K CA -1.678 54.655 56.287 0.076 0.000 0.861 160 K CB 2.093 34.607 32.500 0.024 0.000 1.405 160 K HN 0.215 nan 8.250 nan 0.000 0.406 161 P HA 0.138 nan 4.420 nan 0.000 0.271 161 P C -2.204 175.132 177.300 0.060 0.000 1.216 161 P CA -0.724 62.429 63.100 0.089 0.000 0.771 161 P CB 0.146 31.898 31.700 0.086 0.000 0.864 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.123 63.100 0.038 0.000 0.800 162 P CB 0.000 31.724 31.700 0.040 0.000 0.726