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 3onp_1_A DATA FIRST_RESID 3 DATA SEQUENCE IEPVFILVRP QXGENIGAAA RAXLNFGLGR LRIVDPRDGW PNPKAVAXAS DATA SEQUENCE GAGRLLDHAG LFPTVAEAIR DCDYVFATTA RGRELTKPVX TPERAXAHGR DATA SEQUENCE ALTGEGRRVG ILFGPERTGL ENEDVALANA IVTVPVNPEF FSLNLAQCVL DATA SEQUENCE LLAYEWRRQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.215 176.117 0.163 0.000 1.063 3 I CA 0.000 61.374 61.300 0.123 0.000 1.566 3 I CB 0.000 38.060 38.000 0.100 0.000 1.214 4 E N 3.945 124.185 120.200 0.067 0.000 2.231 4 E HA 0.400 4.756 4.350 0.010 0.000 0.277 4 E C -2.332 174.161 176.600 -0.178 0.000 0.999 4 E CA -1.888 54.478 56.400 -0.057 0.000 0.827 4 E CB 0.921 30.601 29.700 -0.034 0.000 1.101 4 E HN 0.061 nan 8.360 nan 0.000 0.393 5 P HA 0.039 nan 4.420 nan 0.000 0.272 5 P C -0.706 176.543 177.300 -0.084 0.000 1.223 5 P CA -0.255 62.639 63.100 -0.343 0.000 0.784 5 P CB 0.625 31.934 31.700 -0.653 0.000 0.923 6 V N 2.792 122.686 119.914 -0.034 0.000 2.394 6 V HA 0.288 4.414 4.120 0.010 0.000 0.282 6 V C 0.131 176.289 176.094 0.107 0.000 1.031 6 V CA -0.345 62.006 62.300 0.084 0.000 0.881 6 V CB 0.136 31.973 31.823 0.023 0.000 0.982 6 V HN 0.360 nan 8.190 nan 0.000 0.451 7 F N 5.006 124.975 119.950 0.031 0.000 2.411 7 F HA 0.554 5.086 4.527 0.009 0.000 0.355 7 F C 0.316 176.189 175.800 0.122 0.000 1.117 7 F CA -0.318 57.778 58.000 0.160 0.000 1.139 7 F CB 1.035 40.080 39.000 0.075 0.000 1.120 7 F HN 0.280 nan 8.300 nan 0.000 0.493 8 I N 5.600 126.345 120.570 0.291 0.000 2.382 8 I HA 0.263 4.439 4.170 0.010 0.000 0.285 8 I C -0.819 175.421 176.117 0.205 0.000 1.007 8 I CA -0.503 60.878 61.300 0.135 0.000 1.142 8 I CB 1.307 39.295 38.000 -0.020 0.000 1.289 8 I HN 0.373 nan 8.210 nan 0.000 0.453 9 L N 6.905 128.201 121.223 0.122 0.000 2.265 9 L HA 0.449 4.795 4.340 0.010 0.000 0.288 9 L C -0.318 176.584 176.870 0.053 0.000 1.058 9 L CA -0.796 54.111 54.840 0.112 0.000 0.809 9 L CB 1.293 43.375 42.059 0.039 0.000 1.179 9 L HN 0.285 nan 8.230 nan 0.000 0.429 10 V N 4.488 124.444 119.914 0.071 0.000 2.350 10 V HA 0.292 4.418 4.120 0.010 0.000 0.276 10 V C 0.620 176.735 176.094 0.035 0.000 1.028 10 V CA -0.615 61.705 62.300 0.033 0.000 0.860 10 V CB 0.878 32.714 31.823 0.022 0.000 0.990 10 V HN 0.789 nan 8.190 nan 0.000 0.453 11 R N 2.506 123.019 120.500 0.022 0.000 3.322 11 R HA -0.136 4.210 4.340 0.010 0.000 0.253 11 R C -2.269 174.054 176.300 0.038 0.000 0.987 11 R CA 0.170 56.286 56.100 0.027 0.000 0.666 11 R CB -1.509 28.807 30.300 0.026 0.000 1.072 11 R HN 0.560 nan 8.270 nan 0.000 0.447 12 P HA -0.050 nan 4.420 nan 0.000 0.269 12 P C -0.059 177.276 177.300 0.059 0.000 1.209 12 P CA 0.411 63.541 63.100 0.050 0.000 0.776 12 P CB 0.740 32.467 31.700 0.046 0.000 0.876 16 E N 2.003 122.232 120.200 0.048 0.000 2.110 16 E HA -0.137 4.219 4.350 0.010 0.000 0.193 16 E C 1.706 178.328 176.600 0.036 0.000 0.988 16 E CA 1.215 57.635 56.400 0.033 0.000 0.804 16 E CB -0.419 29.293 29.700 0.021 0.000 0.745 16 E HN 0.375 nan 8.360 nan 0.000 0.458 17 N N 1.257 119.982 118.700 0.042 0.000 2.166 17 N HA -0.052 4.694 4.740 0.010 0.000 0.186 17 N C 2.151 177.683 175.510 0.038 0.000 1.019 17 N CA 0.902 53.973 53.050 0.035 0.000 0.856 17 N CB -0.319 38.191 38.487 0.038 0.000 0.993 17 N HN 0.268 nan 8.380 nan 0.000 0.426 18 I N 0.487 121.099 120.570 0.071 0.000 2.179 18 I HA -0.162 4.014 4.170 0.010 0.000 0.242 18 I C 2.424 178.590 176.117 0.081 0.000 1.088 18 I CA 1.361 62.717 61.300 0.093 0.000 1.357 18 I CB -0.690 37.431 38.000 0.201 0.000 1.051 18 I HN 0.145 nan 8.210 nan 0.000 0.409 19 G N 0.425 109.272 108.800 0.079 0.000 2.422 19 G HA2 -0.226 3.740 3.960 0.010 0.000 0.218 19 G HA3 -0.226 3.740 3.960 0.010 0.000 0.218 19 G C 1.853 176.763 174.900 0.017 0.000 1.146 19 G CA 0.830 45.960 45.100 0.049 0.000 0.769 19 G HN 0.494 nan 8.290 nan 0.000 0.547 20 A N 1.147 123.973 122.820 0.010 0.000 1.930 20 A HA 0.305 4.631 4.320 0.010 0.000 0.217 20 A C 2.817 180.387 177.584 -0.023 0.000 1.175 20 A CA 2.113 54.147 52.037 -0.006 0.000 0.627 20 A CB -0.753 18.246 19.000 -0.002 0.000 0.815 20 A HN 0.756 nan 8.150 nan 0.000 0.443 21 A N 0.054 122.854 122.820 -0.033 0.000 1.883 21 A HA 0.099 4.425 4.320 0.010 0.000 0.217 21 A C 2.525 180.052 177.584 -0.095 0.000 1.186 21 A CA 2.284 54.272 52.037 -0.082 0.000 0.624 21 A CB -1.094 17.845 19.000 -0.103 0.000 0.822 21 A HN 1.081 nan 8.150 nan 0.000 0.444 22 A N -0.471 122.317 122.820 -0.053 0.000 1.902 22 A HA -0.185 4.141 4.320 0.010 0.000 0.217 22 A C 2.240 179.786 177.584 -0.063 0.000 1.181 22 A CA 1.627 53.631 52.037 -0.055 0.000 0.623 22 A CB -0.520 18.485 19.000 0.007 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.443 23 R N -0.174 120.301 120.500 -0.042 0.000 2.096 23 R HA -0.067 4.279 4.340 0.010 0.000 0.240 23 R C 1.506 177.771 176.300 -0.057 0.000 1.139 23 R CA 0.793 56.866 56.100 -0.045 0.000 0.952 23 R CB -0.657 29.624 30.300 -0.032 0.000 0.854 23 R HN 0.565 nan 8.270 nan 0.000 0.436 27 N N 0.225 118.824 118.700 -0.168 0.000 2.258 27 N HA -0.166 4.580 4.740 0.010 0.000 0.187 27 N C 0.722 175.886 175.510 -0.577 0.000 1.012 27 N CA 1.806 54.625 53.050 -0.386 0.000 0.870 27 N CB -0.057 38.126 38.487 -0.507 0.000 0.977 27 N HN 0.412 nan 8.380 nan 0.000 0.434 28 F N -0.386 119.578 119.950 0.023 0.000 2.647 28 F HA 0.364 4.896 4.527 0.009 0.000 0.300 28 F C 1.572 177.403 175.800 0.052 0.000 1.106 28 F CA 0.180 58.216 58.000 0.061 0.000 1.313 28 F CB 0.324 39.388 39.000 0.107 0.000 1.007 28 F HN 0.002 nan 8.300 nan 0.000 0.536 29 G N 1.044 109.903 108.800 0.098 0.000 2.160 29 G HA2 -0.298 3.668 3.960 0.010 0.000 0.251 29 G HA3 -0.298 3.668 3.960 0.010 0.000 0.251 29 G C -0.015 174.923 174.900 0.063 0.000 1.008 29 G CA -0.086 45.059 45.100 0.075 0.000 0.724 29 G HN 0.319 nan 8.290 nan 0.000 0.514 30 L N -0.657 120.576 121.223 0.016 0.000 2.322 30 L HA 0.698 5.044 4.340 0.010 0.000 0.279 30 L C 1.317 178.120 176.870 -0.112 0.000 1.036 30 L CA 0.101 54.898 54.840 -0.071 0.000 0.807 30 L CB 1.866 43.799 42.059 -0.211 0.000 1.226 30 L HN 0.151 nan 8.230 nan 0.000 0.433 31 G N 1.699 110.452 108.800 -0.078 0.000 3.738 31 G HA2 0.150 4.116 3.960 0.010 0.000 0.241 31 G HA3 0.150 4.116 3.960 0.010 0.000 0.241 31 G C 0.248 175.145 174.900 -0.006 0.000 1.068 31 G CA -0.351 44.724 45.100 -0.041 0.000 0.899 31 G HN 0.384 nan 8.290 nan 0.000 0.519 32 R N 0.825 121.326 120.500 0.003 0.000 2.215 32 R HA 0.537 4.884 4.340 0.010 0.000 0.336 32 R C -1.557 174.807 176.300 0.107 0.000 0.996 32 R CA -0.529 55.609 56.100 0.064 0.000 0.847 32 R CB 1.973 32.315 30.300 0.069 0.000 1.127 32 R HN 0.161 nan 8.270 nan 0.000 0.465 33 L N 2.602 123.884 121.223 0.099 0.000 2.381 33 L HA 0.542 4.888 4.340 0.010 0.000 0.268 33 L C -0.768 176.159 176.870 0.095 0.000 0.997 33 L CA -0.545 54.356 54.840 0.101 0.000 0.818 33 L CB 1.855 43.950 42.059 0.061 0.000 1.310 33 L HN 0.493 nan 8.230 nan 0.000 0.416 34 R N 4.778 125.320 120.500 0.071 0.000 2.795 34 R HA 0.722 5.068 4.340 0.010 0.000 0.275 34 R C -1.471 174.817 176.300 -0.019 0.000 0.981 34 R CA -0.953 55.186 56.100 0.065 0.000 0.917 34 R CB 2.224 32.518 30.300 -0.010 0.000 1.202 34 R HN 0.444 nan 8.270 nan 0.000 0.469 35 I N 2.551 123.083 120.570 -0.064 0.000 2.466 35 I HA 0.331 4.507 4.170 0.010 0.000 0.289 35 I C -0.460 175.619 176.117 -0.063 0.000 1.026 35 I CA -0.822 60.358 61.300 -0.200 0.000 1.078 35 I CB 1.903 39.514 38.000 -0.647 0.000 1.249 35 I HN 0.290 nan 8.210 nan 0.000 0.429 36 V N 5.175 125.068 119.914 -0.035 0.000 2.384 36 V HA 0.251 4.377 4.120 0.010 0.000 0.287 36 V C 0.212 176.309 176.094 0.004 0.000 1.020 36 V CA -0.515 61.798 62.300 0.021 0.000 0.850 36 V CB 1.275 33.103 31.823 0.007 0.000 0.987 36 V HN 0.904 nan 8.190 nan 0.000 0.436 37 D N 4.495 124.906 120.400 0.018 0.000 2.740 37 D HA -0.125 4.521 4.640 0.010 0.000 0.231 37 D C -2.024 174.290 176.300 0.023 0.000 1.194 37 D CA 0.219 54.233 54.000 0.023 0.000 0.673 37 D CB 0.004 40.821 40.800 0.028 0.000 0.995 37 D HN 0.432 nan 8.370 nan 0.000 0.411 38 P HA 0.023 nan 4.420 nan 0.000 0.272 38 P C 0.915 178.257 177.300 0.069 0.000 1.223 38 P CA -0.402 62.726 63.100 0.046 0.000 0.784 38 P CB 0.952 32.696 31.700 0.073 0.000 0.923 39 R N 1.799 122.340 120.500 0.068 0.000 2.075 39 R HA -0.107 4.239 4.340 0.010 0.000 0.232 39 R C 0.243 176.585 176.300 0.070 0.000 1.126 39 R CA 1.643 57.779 56.100 0.060 0.000 0.963 39 R CB -0.333 29.998 30.300 0.052 0.000 0.858 39 R HN 0.407 nan 8.270 nan 0.000 0.435 40 D N 0.002 120.457 120.400 0.091 0.000 2.358 40 D HA 0.190 4.836 4.640 0.010 0.000 0.224 40 D C 0.639 177.007 176.300 0.113 0.000 1.123 40 D CA 0.778 54.831 54.000 0.088 0.000 0.833 40 D CB 0.355 41.203 40.800 0.080 0.000 0.946 40 D HN 0.483 nan 8.370 nan 0.000 0.505 41 G N 0.652 109.539 108.800 0.144 0.000 2.796 41 G HA2 -0.215 3.751 3.960 0.010 0.000 0.226 41 G HA3 -0.215 3.751 3.960 0.010 0.000 0.226 41 G C -0.917 174.164 174.900 0.303 0.000 1.381 41 G CA -0.301 44.906 45.100 0.179 0.000 0.867 41 G HN 0.220 nan 8.290 nan 0.000 0.552 42 W N 0.415 121.716 121.300 0.002 0.000 3.818 42 W HA 0.440 5.107 4.660 0.011 0.000 0.283 42 W C -2.188 174.325 176.519 -0.010 0.000 1.265 42 W CA -0.850 56.495 57.345 -0.001 0.000 1.226 42 W CB 1.032 30.495 29.460 0.005 0.000 1.281 42 W HN 0.797 nan 8.180 nan 0.000 0.539 43 P HA 0.180 nan 4.420 nan 0.000 0.271 43 P C -0.882 176.043 177.300 -0.624 0.000 1.233 43 P CA -0.002 62.489 63.100 -1.015 0.000 0.789 43 P CB 0.634 31.954 31.700 -0.633 0.000 0.951 44 N N 1.074 119.316 118.700 -0.763 0.000 2.531 44 N HA 0.208 4.954 4.740 0.010 0.000 0.268 44 N C -2.169 173.178 175.510 -0.272 0.000 1.023 44 N CA -2.062 50.785 53.050 -0.338 0.000 0.896 44 N CB 1.468 39.870 38.487 -0.141 0.000 1.233 44 N HN 0.040 nan 8.380 nan 0.000 0.512 45 P HA -0.056 nan 4.420 nan 0.000 0.220 45 P C 0.773 178.019 177.300 -0.091 0.000 1.148 45 P CA 1.215 64.234 63.100 -0.135 0.000 0.803 45 P CB 0.608 32.249 31.700 -0.098 0.000 0.782 46 K N -0.219 120.143 120.400 -0.063 0.000 2.097 46 K HA -0.043 4.283 4.320 0.010 0.000 0.206 46 K C 2.203 178.791 176.600 -0.021 0.000 1.049 46 K CA 1.372 57.641 56.287 -0.031 0.000 0.933 46 K CB -0.643 31.853 32.500 -0.008 0.000 0.717 46 K HN 0.036 nan 8.250 nan 0.000 0.442 47 A N 0.981 123.787 122.820 -0.024 0.000 1.877 47 A HA -0.135 4.191 4.320 0.010 0.000 0.216 47 A C 2.376 179.947 177.584 -0.021 0.000 1.186 47 A CA 1.487 53.533 52.037 0.014 0.000 0.620 47 A CB -0.769 18.278 19.000 0.078 0.000 0.822 47 A HN 0.063 nan 8.150 nan 0.000 0.443 48 V N 0.224 120.087 119.914 -0.085 0.000 2.287 48 V HA -0.148 3.978 4.120 0.010 0.000 0.248 48 V C 2.071 178.136 176.094 -0.048 0.000 1.053 48 V CA 1.142 63.395 62.300 -0.080 0.000 1.027 48 V CB -1.596 30.153 31.823 -0.124 0.000 0.646 48 V HN 0.683 nan 8.190 nan 0.000 0.447 52 S N -1.269 114.423 115.700 -0.013 0.000 4.138 52 S HA -0.304 4.172 4.470 0.010 0.000 0.574 52 S C 1.741 176.333 174.600 -0.014 0.000 1.895 52 S CA 2.905 61.095 58.200 -0.016 0.000 4.239 52 S CB -1.741 61.449 63.200 -0.017 0.000 0.264 52 S HN 2.224 nan 8.310 nan 0.000 0.489 53 G N 0.841 109.632 108.800 -0.015 0.000 2.535 53 G HA2 0.257 4.223 3.960 0.010 0.000 0.218 53 G HA3 0.257 4.223 3.960 0.010 0.000 0.218 53 G C 1.065 175.960 174.900 -0.008 0.000 1.122 53 G CA 1.237 46.330 45.100 -0.012 0.000 0.769 53 G HN 1.293 nan 8.290 nan 0.000 0.549 54 A N 0.312 123.128 122.820 -0.008 0.000 2.379 54 A HA 0.519 4.845 4.320 0.010 0.000 0.236 54 A C 2.289 179.883 177.584 0.017 0.000 1.272 54 A CA 0.909 52.946 52.037 -0.000 0.000 0.886 54 A CB -0.217 18.775 19.000 -0.013 0.000 0.962 54 A HN 0.322 nan 8.150 nan 0.000 0.504 55 G N 0.670 109.477 108.800 0.011 0.000 2.475 55 G HA2 -0.272 3.694 3.960 0.010 0.000 0.220 55 G HA3 -0.272 3.694 3.960 0.010 0.000 0.220 55 G C 1.646 176.565 174.900 0.031 0.000 1.125 55 G CA 0.921 46.028 45.100 0.011 0.000 0.755 55 G HN 0.589 nan 8.290 nan 0.000 0.565 56 R N -0.707 119.824 120.500 0.052 0.000 2.127 56 R HA -0.025 4.321 4.340 0.010 0.000 0.238 56 R C 2.432 178.834 176.300 0.169 0.000 1.134 56 R CA 0.742 56.910 56.100 0.114 0.000 0.975 56 R CB -0.382 30.006 30.300 0.147 0.000 0.865 56 R HN 0.295 nan 8.270 nan 0.000 0.447 57 L N 0.497 121.790 121.223 0.117 0.000 2.083 57 L HA -0.179 4.167 4.340 0.010 0.000 0.209 57 L C 2.191 179.154 176.870 0.156 0.000 1.083 57 L CA 1.613 56.525 54.840 0.121 0.000 0.752 57 L CB -0.435 41.658 42.059 0.056 0.000 0.899 57 L HN 0.167 nan 8.230 nan 0.000 0.433 58 L N -1.254 120.064 121.223 0.158 0.000 2.072 58 L HA -0.158 4.188 4.340 0.010 0.000 0.205 58 L C 2.160 179.172 176.870 0.237 0.000 1.079 58 L CA 0.847 55.854 54.840 0.279 0.000 0.752 58 L CB -0.791 41.394 42.059 0.210 0.000 0.906 58 L HN 0.236 nan 8.230 nan 0.000 0.436 59 D N -0.506 119.914 120.400 0.033 0.000 2.149 59 D HA -0.186 4.460 4.640 0.010 0.000 0.198 59 D C 1.860 178.004 176.300 -0.260 0.000 0.990 59 D CA 1.381 55.283 54.000 -0.164 0.000 0.839 59 D CB -0.186 40.388 40.800 -0.378 0.000 0.948 59 D HN 0.423 nan 8.370 nan 0.000 0.460 60 H N -0.467 118.675 119.070 0.120 0.000 2.529 60 H HA 0.437 4.999 4.556 0.009 0.000 0.277 60 H C 0.293 175.689 175.328 0.113 0.000 1.004 60 H CA -0.069 56.039 56.048 0.101 0.000 1.167 60 H CB 0.160 29.963 29.762 0.069 0.000 1.445 60 H HN -0.030 nan 8.280 nan 0.000 0.554 61 A N 1.447 124.389 122.820 0.203 0.000 2.409 61 A HA 0.424 4.750 4.320 0.010 0.000 0.267 61 A C 1.084 178.730 177.584 0.104 0.000 1.127 61 A CA 0.071 52.195 52.037 0.145 0.000 0.795 61 A CB 0.041 19.093 19.000 0.087 0.000 1.061 61 A HN 0.345 nan 8.150 nan 0.000 0.502 62 G N 1.044 109.933 108.800 0.148 0.000 2.380 62 G HA2 0.428 4.394 3.960 0.010 0.000 0.242 62 G HA3 0.428 4.394 3.960 0.010 0.000 0.242 62 G C -0.406 174.507 174.900 0.022 0.000 1.298 62 G CA -0.177 44.986 45.100 0.105 0.000 0.878 62 G HN 0.850 nan 8.290 nan 0.000 0.542 63 L N 2.438 123.514 121.223 -0.245 0.000 2.296 63 L HA 0.767 5.113 4.340 0.010 0.000 0.286 63 L C -1.171 175.477 176.870 -0.370 0.000 1.023 63 L CA -0.730 53.965 54.840 -0.241 0.000 0.812 63 L CB 0.688 42.621 42.059 -0.211 0.000 1.223 63 L HN 0.388 nan 8.230 nan 0.000 0.421 64 F N 5.614 125.506 119.950 -0.097 0.000 2.563 64 F HA 0.560 5.089 4.527 0.004 0.000 0.316 64 F C -1.545 174.227 175.800 -0.046 0.000 1.076 64 F CA -1.138 56.830 58.000 -0.055 0.000 0.921 64 F CB 1.783 40.753 39.000 -0.050 0.000 1.209 64 F HN 0.417 nan 8.300 nan 0.000 0.462 65 P HA 0.043 nan 4.420 nan 0.000 0.230 65 P C 0.002 177.348 177.300 0.076 0.000 1.168 65 P CA 0.794 63.940 63.100 0.076 0.000 0.793 65 P CB 0.575 32.304 31.700 0.049 0.000 0.851 66 T N -4.898 109.717 114.554 0.101 0.000 2.843 66 T HA 0.365 4.721 4.350 0.010 0.000 0.302 66 T C 0.912 175.624 174.700 0.020 0.000 1.232 66 T CA -0.667 61.462 62.100 0.049 0.000 1.009 66 T CB 1.532 70.421 68.868 0.034 0.000 1.254 66 T HN -0.296 nan 8.240 nan 0.000 0.504 67 V N 1.418 121.321 119.914 -0.019 0.000 2.343 67 V HA -0.059 4.067 4.120 0.010 0.000 0.247 67 V C 3.165 179.208 176.094 -0.085 0.000 1.051 67 V CA 2.464 64.723 62.300 -0.068 0.000 1.036 67 V CB -1.514 30.271 31.823 -0.063 0.000 0.654 67 V HN 1.093 nan 8.190 nan 0.000 0.451 68 A N -0.060 122.730 122.820 -0.049 0.000 1.892 68 A HA -0.341 3.985 4.320 0.010 0.000 0.218 68 A C 2.249 179.811 177.584 -0.038 0.000 1.188 68 A CA 2.422 54.431 52.037 -0.047 0.000 0.631 68 A CB -0.584 18.401 19.000 -0.024 0.000 0.822 68 A HN 0.637 nan 8.150 nan 0.000 0.447 69 E N -0.437 119.772 120.200 0.015 0.000 2.150 69 E HA -0.001 4.355 4.350 0.010 0.000 0.193 69 E C 1.941 178.521 176.600 -0.034 0.000 0.985 69 E CA 0.949 57.406 56.400 0.095 0.000 0.814 69 E CB -0.269 29.574 29.700 0.239 0.000 0.752 69 E HN 0.542 nan 8.360 nan 0.000 0.466 70 A N 0.859 123.477 122.820 -0.336 0.000 2.067 70 A HA -0.072 4.254 4.320 0.010 0.000 0.219 70 A C 2.034 179.274 177.584 -0.574 0.000 1.158 70 A CA 1.218 52.623 52.037 -1.053 0.000 0.661 70 A CB -0.643 17.870 19.000 -0.813 0.000 0.801 70 A HN 0.538 nan 8.150 nan 0.000 0.452 71 I N -3.011 117.385 120.570 -0.290 0.000 4.018 71 I HA 0.213 4.389 4.170 0.010 0.000 0.337 71 I C 1.769 177.815 176.117 -0.117 0.000 1.327 71 I CA 0.384 61.569 61.300 -0.191 0.000 1.100 71 I CB 0.017 37.919 38.000 -0.163 0.000 1.025 71 I HN 0.243 nan 8.210 nan 0.000 0.396 72 R N 2.678 123.128 120.500 -0.084 0.000 2.096 72 R HA -0.231 4.115 4.340 0.010 0.000 0.240 72 R C 1.394 177.682 176.300 -0.021 0.000 1.139 72 R CA 2.482 58.563 56.100 -0.030 0.000 0.952 72 R CB -0.894 29.416 30.300 0.017 0.000 0.854 72 R HN 0.599 nan 8.270 nan 0.000 0.436 73 D N -0.068 120.323 120.400 -0.015 0.000 2.328 73 D HA 0.014 4.660 4.640 0.010 0.000 0.226 73 D C -0.326 175.965 176.300 -0.015 0.000 1.066 73 D CA -0.308 53.691 54.000 -0.001 0.000 0.861 73 D CB -0.406 40.410 40.800 0.026 0.000 0.912 73 D HN 0.216 nan 8.370 nan 0.000 0.521 74 C N 1.136 120.412 119.300 -0.040 0.000 2.401 74 C HA 0.229 4.695 4.460 0.010 0.000 0.365 74 C C 1.530 176.505 174.990 -0.026 0.000 1.250 74 C CA -0.772 58.225 59.018 -0.036 0.000 2.131 74 C CB 1.406 29.104 27.740 -0.068 0.000 2.445 74 C HN 0.257 nan 8.230 nan 0.000 0.550 75 D N -0.321 120.081 120.400 0.004 0.000 2.249 75 D HA 0.020 4.666 4.640 0.010 0.000 0.205 75 D C -0.257 176.077 176.300 0.057 0.000 0.962 75 D CA 1.432 55.446 54.000 0.024 0.000 0.860 75 D CB 0.302 41.125 40.800 0.038 0.000 0.955 75 D HN 0.711 nan 8.370 nan 0.000 0.505 76 Y N 0.170 120.394 120.300 -0.127 0.000 2.442 76 Y HA 0.307 4.862 4.550 0.008 0.000 0.330 76 Y C -1.563 174.180 175.900 -0.261 0.000 1.100 76 Y CA -0.762 57.213 58.100 -0.208 0.000 1.034 76 Y CB 1.666 39.980 38.460 -0.243 0.000 1.285 76 Y HN -0.407 nan 8.280 nan 0.000 0.440 77 V N 6.758 126.344 119.914 -0.546 0.000 2.487 77 V HA 0.432 4.558 4.120 0.010 0.000 0.298 77 V C -0.904 174.900 176.094 -0.484 0.000 1.028 77 V CA -0.794 61.290 62.300 -0.361 0.000 0.860 77 V CB 1.315 32.974 31.823 -0.273 0.000 0.991 77 V HN 0.567 nan 8.190 nan 0.000 0.427 78 F N 2.730 122.617 119.950 -0.105 0.000 2.399 78 F HA 0.747 5.280 4.527 0.011 0.000 0.334 78 F C 0.634 176.310 175.800 -0.207 0.000 1.097 78 F CA -0.449 57.486 58.000 -0.108 0.000 1.076 78 F CB 1.591 40.550 39.000 -0.067 0.000 1.162 78 F HN 0.532 nan 8.300 nan 0.000 0.495 79 A N 1.585 124.402 122.820 -0.005 0.000 2.304 79 A HA 0.598 4.924 4.320 0.010 0.000 0.314 79 A C -0.216 177.294 177.584 -0.124 0.000 1.187 79 A CA -0.679 51.291 52.037 -0.111 0.000 0.810 79 A CB 0.223 19.164 19.000 -0.099 0.000 1.183 79 A HN 0.753 nan 8.150 nan 0.000 0.487 80 T N 0.633 115.042 114.554 -0.242 0.000 2.869 80 T HA 0.625 4.981 4.350 0.010 0.000 0.295 80 T C 0.225 174.872 174.700 -0.089 0.000 0.987 80 T CA 0.221 62.212 62.100 -0.182 0.000 1.109 80 T CB 0.795 69.493 68.868 -0.284 0.000 0.932 80 T HN 1.254 nan 8.240 nan 0.000 0.518 81 T N -1.050 113.469 114.554 -0.059 0.000 2.883 81 T HA 0.700 5.056 4.350 0.010 0.000 0.301 81 T C 1.165 175.793 174.700 -0.119 0.000 1.158 81 T CA -0.526 61.525 62.100 -0.080 0.000 1.007 81 T CB 1.418 70.234 68.868 -0.087 0.000 1.186 81 T HN 0.693 nan 8.240 nan 0.000 0.499 82 A N 1.013 123.670 122.820 -0.273 0.000 1.929 82 A HA 0.254 4.580 4.320 0.010 0.000 0.216 82 A C 1.271 178.638 177.584 -0.361 0.000 1.176 82 A CA 0.661 52.345 52.037 -0.590 0.000 0.628 82 A CB -0.270 17.977 19.000 -1.255 0.000 0.816 82 A HN 0.755 nan 8.150 nan 0.000 0.444 83 R N -1.929 118.425 120.500 -0.242 0.000 2.854 83 R HA 0.460 4.806 4.340 0.010 0.000 0.271 83 R C -0.071 176.177 176.300 -0.086 0.000 0.996 83 R CA -0.173 55.842 56.100 -0.142 0.000 0.961 83 R CB 1.570 31.789 30.300 -0.135 0.000 1.182 83 R HN 0.241 nan 8.270 nan 0.000 0.479 84 G N 2.328 111.096 108.800 -0.054 0.000 2.821 84 G HA2 0.077 4.043 3.960 0.010 0.000 0.289 84 G HA3 0.077 4.043 3.960 0.010 0.000 0.289 84 G C -0.029 174.848 174.900 -0.038 0.000 0.771 84 G CA -0.277 44.802 45.100 -0.036 0.000 1.908 84 G HN 0.386 nan 8.290 nan 0.000 0.539 85 R N 1.508 121.980 120.500 -0.046 0.000 2.590 85 R HA 0.105 4.451 4.340 0.010 0.000 0.274 85 R C -0.213 176.066 176.300 -0.034 0.000 1.061 85 R CA 0.106 56.180 56.100 -0.044 0.000 1.081 85 R CB 1.216 31.486 30.300 -0.050 0.000 0.984 85 R HN 0.516 nan 8.270 nan 0.000 0.448 86 E N 3.406 123.587 120.200 -0.031 0.000 1.936 86 E HA 0.094 4.450 4.350 0.010 0.000 0.267 86 E C 0.014 176.596 176.600 -0.029 0.000 1.076 86 E CA 0.024 56.408 56.400 -0.027 0.000 0.870 86 E CB 0.421 30.107 29.700 -0.023 0.000 1.093 86 E HN 0.393 nan 8.360 nan 0.000 0.411 87 L N 2.328 123.532 121.223 -0.032 0.000 3.358 87 L HA 0.087 4.433 4.340 0.010 0.000 0.301 87 L C 0.721 177.569 176.870 -0.038 0.000 1.276 87 L CA 0.125 54.944 54.840 -0.036 0.000 1.028 87 L CB 0.322 42.356 42.059 -0.042 0.000 1.421 87 L HN 0.696 nan 8.230 nan 0.000 0.604 88 T N -3.535 111.000 114.554 -0.033 0.000 5.979 88 T HA -0.185 4.171 4.350 0.010 0.000 0.273 88 T C 0.312 174.990 174.700 -0.037 0.000 2.195 88 T CA 1.130 63.210 62.100 -0.033 0.000 3.693 88 T CB -1.168 67.678 68.868 -0.035 0.000 0.944 88 T HN 0.152 nan 8.240 nan 0.000 1.117 89 K N 2.367 122.744 120.400 -0.039 0.000 2.095 89 K HA 0.677 5.003 4.320 0.010 0.000 0.252 89 K C -2.418 174.169 176.600 -0.022 0.000 0.977 89 K CA -2.138 54.124 56.287 -0.043 0.000 0.900 89 K CB 0.531 32.999 32.500 -0.054 0.000 1.060 89 K HN 0.291 nan 8.250 nan 0.000 0.449 90 P HA 0.177 nan 4.420 nan 0.000 0.272 90 P C -0.348 176.970 177.300 0.030 0.000 1.223 90 P CA -0.352 62.755 63.100 0.011 0.000 0.784 90 P CB 0.592 32.308 31.700 0.026 0.000 0.923 94 P HA -0.078 nan 4.420 nan 0.000 0.216 94 P C 1.501 178.770 177.300 -0.052 0.000 1.150 94 P CA 1.721 64.797 63.100 -0.040 0.000 0.837 94 P CB 0.086 31.798 31.700 0.020 0.000 0.786 95 E N -0.076 120.109 120.200 -0.025 0.000 2.051 95 E HA -0.214 4.142 4.350 0.010 0.000 0.192 95 E C 1.973 178.543 176.600 -0.051 0.000 0.991 95 E CA 1.469 57.846 56.400 -0.039 0.000 0.799 95 E CB -0.722 28.966 29.700 -0.020 0.000 0.748 95 E HN -0.052 nan 8.360 nan 0.000 0.449 96 R N 1.229 121.710 120.500 -0.032 0.000 2.073 96 R HA 0.234 4.580 4.340 0.010 0.000 0.229 96 R C 1.340 177.640 176.300 -0.000 0.000 1.120 96 R CA 1.020 57.112 56.100 -0.013 0.000 0.967 96 R CB -1.519 28.782 30.300 0.001 0.000 0.862 96 R HN 0.356 nan 8.270 nan 0.000 0.436 100 H N 0.958 120.018 119.070 -0.017 0.000 2.353 100 H HA 0.031 4.593 4.556 0.011 0.000 0.300 100 H C 2.075 177.435 175.328 0.053 0.000 1.090 100 H CA 2.912 58.968 56.048 0.014 0.000 1.327 100 H CB -0.449 29.352 29.762 0.065 0.000 1.383 100 H HN 0.449 nan 8.280 nan 0.000 0.508 101 G N 0.320 109.198 108.800 0.130 0.000 2.446 101 G HA2 -0.302 3.664 3.960 0.010 0.000 0.217 101 G HA3 -0.302 3.664 3.960 0.010 0.000 0.217 101 G C 1.830 176.851 174.900 0.202 0.000 1.168 101 G CA 0.841 46.093 45.100 0.254 0.000 0.771 101 G HN 0.391 nan 8.290 nan 0.000 0.551 102 R N 0.416 120.900 120.500 -0.027 0.000 2.096 102 R HA 0.045 4.391 4.340 0.010 0.000 0.235 102 R C 3.046 179.287 176.300 -0.098 0.000 1.127 102 R CA 1.059 57.023 56.100 -0.227 0.000 0.968 102 R CB -0.351 29.642 30.300 -0.513 0.000 0.861 102 R HN 0.365 nan 8.270 nan 0.000 0.440 103 A N 1.253 124.013 122.820 -0.100 0.000 1.877 103 A HA -0.145 4.181 4.320 0.010 0.000 0.216 103 A C 2.166 179.692 177.584 -0.098 0.000 1.186 103 A CA 1.187 53.174 52.037 -0.084 0.000 0.620 103 A CB -0.552 18.415 19.000 -0.055 0.000 0.822 103 A HN 0.170 nan 8.150 nan 0.000 0.443 104 L N -0.146 120.970 121.223 -0.178 0.000 2.017 104 L HA -0.196 4.150 4.340 0.010 0.000 0.208 104 L C 3.086 179.937 176.870 -0.032 0.000 1.073 104 L CA 1.998 56.740 54.840 -0.163 0.000 0.745 104 L CB -1.010 40.872 42.059 -0.294 0.000 0.894 104 L HN 0.669 nan 8.230 nan 0.000 0.432 105 T N -3.175 111.411 114.554 0.053 0.000 2.821 105 T HA -0.097 4.259 4.350 0.010 0.000 0.267 105 T C 1.974 176.717 174.700 0.071 0.000 1.046 105 T CA 0.926 63.093 62.100 0.113 0.000 1.139 105 T CB -1.018 68.012 68.868 0.271 0.000 0.871 105 T HN 0.388 nan 8.240 nan 0.000 0.454 106 G N 1.343 110.166 108.800 0.039 0.000 2.485 106 G HA2 -0.157 3.809 3.960 0.010 0.000 0.221 106 G HA3 -0.157 3.809 3.960 0.010 0.000 0.221 106 G C 1.400 176.304 174.900 0.007 0.000 1.115 106 G CA 0.513 45.621 45.100 0.013 0.000 0.751 106 G HN 0.538 nan 8.290 nan 0.000 0.567 107 E N 0.389 120.588 120.200 -0.001 0.000 2.394 107 E HA 0.222 4.578 4.350 0.010 0.000 0.191 107 E C 1.543 178.147 176.600 0.006 0.000 1.044 107 E CA 0.310 56.708 56.400 -0.002 0.000 0.939 107 E CB -0.121 29.571 29.700 -0.014 0.000 1.089 107 E HN 0.386 nan 8.360 nan 0.000 0.456 108 G N 2.349 111.159 108.800 0.018 0.000 2.168 108 G HA2 -0.317 3.649 3.960 0.010 0.000 0.257 108 G HA3 -0.317 3.649 3.960 0.010 0.000 0.257 108 G C 0.298 175.211 174.900 0.022 0.000 0.997 108 G CA 0.183 45.297 45.100 0.023 0.000 0.708 108 G HN 0.157 nan 8.290 nan 0.000 0.520 109 R N -0.340 120.171 120.500 0.018 0.000 2.457 109 R HA 0.521 4.867 4.340 0.010 0.000 0.284 109 R C 0.371 176.690 176.300 0.031 0.000 1.024 109 R CA -0.729 55.381 56.100 0.017 0.000 1.025 109 R CB 0.964 31.263 30.300 -0.002 0.000 1.063 109 R HN 0.251 nan 8.270 nan 0.000 0.493 110 R N 1.018 121.535 120.500 0.029 0.000 2.254 110 R HA 0.330 4.676 4.340 0.010 0.000 0.318 110 R C -0.586 175.735 176.300 0.034 0.000 1.031 110 R CA -0.458 55.659 56.100 0.028 0.000 0.905 110 R CB 1.373 31.683 30.300 0.017 0.000 1.050 110 R HN 0.226 nan 8.270 nan 0.000 0.456 111 V N 2.292 122.227 119.914 0.036 0.000 2.495 111 V HA 0.577 4.703 4.120 0.010 0.000 0.298 111 V C 0.429 176.529 176.094 0.011 0.000 1.031 111 V CA -0.675 61.664 62.300 0.064 0.000 0.871 111 V CB 1.945 33.846 31.823 0.130 0.000 0.988 111 V HN 0.953 nan 8.190 nan 0.000 0.432 112 G N 4.111 112.915 108.800 0.007 0.000 2.453 112 G HA2 0.809 4.775 3.960 0.010 0.000 0.323 112 G HA3 0.809 4.775 3.960 0.010 0.000 0.323 112 G C -1.188 173.689 174.900 -0.038 0.000 1.198 112 G CA -0.591 44.479 45.100 -0.051 0.000 0.959 112 G HN 0.600 nan 8.290 nan 0.000 0.482 113 I N 1.252 121.737 120.570 -0.141 0.000 2.478 113 I HA 0.284 4.460 4.170 0.010 0.000 0.287 113 I C -0.453 175.475 176.117 -0.313 0.000 1.042 113 I CA -0.527 60.622 61.300 -0.252 0.000 1.067 113 I CB 2.114 39.817 38.000 -0.495 0.000 1.233 113 I HN 0.107 nan 8.210 nan 0.000 0.431 114 L N 5.966 126.988 121.223 -0.336 0.000 2.312 114 L HA 0.518 4.864 4.340 0.010 0.000 0.281 114 L C -1.020 175.568 176.870 -0.469 0.000 1.070 114 L CA -0.273 54.418 54.840 -0.249 0.000 0.805 114 L CB 0.666 42.629 42.059 -0.160 0.000 1.174 114 L HN 0.391 nan 8.230 nan 0.000 0.434 115 F N 0.387 120.331 119.950 -0.010 0.000 2.529 115 F HA 0.589 5.121 4.527 0.009 0.000 0.320 115 F C 0.827 176.638 175.800 0.018 0.000 1.118 115 F CA -0.633 57.380 58.000 0.021 0.000 0.915 115 F CB 1.863 40.896 39.000 0.055 0.000 1.161 115 F HN 0.446 nan 8.300 nan 0.000 0.445 116 G N 1.681 110.584 108.800 0.172 0.000 2.557 116 G HA2 0.579 4.545 3.960 0.010 0.000 0.292 116 G HA3 0.579 4.545 3.960 0.010 0.000 0.292 116 G C -2.812 172.159 174.900 0.119 0.000 1.237 116 G CA -1.674 43.489 45.100 0.106 0.000 0.978 116 G HN 0.298 nan 8.290 nan 0.000 0.498 117 P HA 0.119 nan 4.420 nan 0.000 0.269 117 P C 0.534 177.882 177.300 0.081 0.000 1.209 117 P CA -0.119 63.025 63.100 0.073 0.000 0.776 117 P CB 1.322 33.054 31.700 0.053 0.000 0.876 118 E N 1.537 121.783 120.200 0.077 0.000 2.118 118 E HA -0.261 4.095 4.350 0.010 0.000 0.195 118 E C 1.571 178.219 176.600 0.080 0.000 0.992 118 E CA 1.393 57.841 56.400 0.081 0.000 0.804 118 E CB 0.122 29.858 29.700 0.060 0.000 0.741 118 E HN 0.239 nan 8.360 nan 0.000 0.458 119 R N -0.774 119.763 120.500 0.062 0.000 2.066 119 R HA -0.020 4.326 4.340 0.010 0.000 0.224 119 R C 2.541 178.875 176.300 0.057 0.000 1.122 119 R CA 1.856 57.990 56.100 0.057 0.000 0.974 119 R CB -0.407 29.918 30.300 0.041 0.000 0.871 119 R HN 0.293 nan 8.270 nan 0.000 0.435 120 T N -3.158 111.423 114.554 0.045 0.000 3.051 120 T HA 0.302 4.658 4.350 0.010 0.000 0.255 120 T C 1.035 175.748 174.700 0.022 0.000 1.085 120 T CA 0.310 62.426 62.100 0.028 0.000 1.109 120 T CB -0.035 68.845 68.868 0.019 0.000 0.921 120 T HN 0.397 nan 8.240 nan 0.000 0.488 121 G N 1.542 110.367 108.800 0.042 0.000 2.796 121 G HA2 -0.146 3.821 3.960 0.010 0.000 0.226 121 G HA3 -0.146 3.821 3.960 0.010 0.000 0.226 121 G C -0.550 174.360 174.900 0.016 0.000 1.381 121 G CA -0.483 44.638 45.100 0.034 0.000 0.867 121 G HN 0.694 nan 8.290 nan 0.000 0.552 122 L N 0.684 121.908 121.223 0.001 0.000 2.461 122 L HA 0.291 4.637 4.340 0.010 0.000 0.272 122 L C 1.288 178.145 176.870 -0.022 0.000 1.197 122 L CA -0.027 54.806 54.840 -0.013 0.000 0.836 122 L CB 0.325 42.364 42.059 -0.032 0.000 1.105 122 L HN 0.660 nan 8.230 nan 0.000 0.477 123 E N 1.394 121.582 120.200 -0.020 0.000 2.371 123 E HA 0.041 4.397 4.350 0.010 0.000 0.257 123 E C 0.448 177.028 176.600 -0.033 0.000 1.134 123 E CA -0.619 55.766 56.400 -0.024 0.000 0.919 123 E CB 0.594 30.283 29.700 -0.018 0.000 1.025 123 E HN 0.473 nan 8.360 nan 0.000 0.438 124 N N 1.544 120.223 118.700 -0.034 0.000 2.149 124 N HA -0.226 4.520 4.740 0.010 0.000 0.188 124 N C 1.490 176.977 175.510 -0.039 0.000 1.019 124 N CA 1.061 54.088 53.050 -0.038 0.000 0.857 124 N CB -0.128 38.339 38.487 -0.035 0.000 0.997 124 N HN 0.565 nan 8.380 nan 0.000 0.426 125 E N 0.714 120.894 120.200 -0.033 0.000 2.085 125 E HA -0.197 4.159 4.350 0.010 0.000 0.194 125 E C 0.623 177.199 176.600 -0.041 0.000 0.994 125 E CA 1.221 57.601 56.400 -0.034 0.000 0.801 125 E CB 0.099 29.784 29.700 -0.026 0.000 0.743 125 E HN 0.305 nan 8.360 nan 0.000 0.453 126 D N 0.105 120.480 120.400 -0.041 0.000 2.097 126 D HA -0.121 4.525 4.640 0.010 0.000 0.197 126 D C 2.142 178.402 176.300 -0.066 0.000 0.984 126 D CA 1.001 54.971 54.000 -0.050 0.000 0.826 126 D CB -0.175 40.599 40.800 -0.043 0.000 0.973 126 D HN 0.143 nan 8.370 nan 0.000 0.460 127 V N 1.884 121.760 119.914 -0.064 0.000 2.490 127 V HA -0.207 3.919 4.120 0.010 0.000 0.250 127 V C 2.596 178.640 176.094 -0.082 0.000 1.061 127 V CA 1.521 63.776 62.300 -0.075 0.000 1.064 127 V CB -0.833 30.951 31.823 -0.066 0.000 0.670 127 V HN 0.161 nan 8.190 nan 0.000 0.461 128 A N -0.164 122.614 122.820 -0.070 0.000 2.032 128 A HA -0.160 4.166 4.320 0.010 0.000 0.221 128 A C 2.117 179.649 177.584 -0.087 0.000 1.165 128 A CA 1.670 53.664 52.037 -0.071 0.000 0.645 128 A CB -0.491 18.476 19.000 -0.056 0.000 0.807 128 A HN 0.563 nan 8.150 nan 0.000 0.453 129 L N -1.325 119.843 121.223 -0.092 0.000 2.492 129 L HA 0.164 4.510 4.340 0.010 0.000 0.223 129 L C 1.440 178.222 176.870 -0.146 0.000 1.132 129 L CA 0.093 54.870 54.840 -0.106 0.000 0.850 129 L CB -0.470 41.533 42.059 -0.094 0.000 0.966 129 L HN 0.415 nan 8.230 nan 0.000 0.454 130 A N 0.066 122.788 122.820 -0.162 0.000 2.252 130 A HA 0.282 4.608 4.320 0.010 0.000 0.305 130 A C 0.520 177.926 177.584 -0.298 0.000 1.097 130 A CA -0.370 51.529 52.037 -0.230 0.000 0.849 130 A CB 0.410 19.294 19.000 -0.193 0.000 1.142 130 A HN 0.181 nan 8.150 nan 0.000 0.499 131 N N -0.368 118.034 118.700 -0.496 0.000 2.333 131 N HA 0.350 5.096 4.740 0.010 0.000 0.178 131 N C 0.091 175.359 175.510 -0.403 0.000 1.018 131 N CA 1.238 53.926 53.050 -0.604 0.000 0.882 131 N CB 0.182 37.876 38.487 -1.322 0.000 0.984 131 N HN 0.842 nan 8.380 nan 0.000 0.434 132 A N -0.249 122.368 122.820 -0.338 0.000 2.594 132 A HA 0.597 4.923 4.320 0.010 0.000 0.295 132 A C -1.328 176.278 177.584 0.036 0.000 1.071 132 A CA -0.653 51.342 52.037 -0.070 0.000 0.685 132 A CB 0.978 20.036 19.000 0.097 0.000 1.285 132 A HN 0.015 nan 8.150 nan 0.000 0.405 133 I N 1.255 121.866 120.570 0.068 0.000 2.440 133 I HA 0.494 4.670 4.170 0.010 0.000 0.294 133 I C -0.279 175.908 176.117 0.117 0.000 0.995 133 I CA -0.832 60.504 61.300 0.060 0.000 1.306 133 I CB 1.856 39.859 38.000 0.006 0.000 1.407 133 I HN 0.521 nan 8.210 nan 0.000 0.501 134 V N 1.690 121.643 119.914 0.065 0.000 2.407 134 V HA 0.580 4.706 4.120 0.010 0.000 0.291 134 V C -0.437 175.651 176.094 -0.009 0.000 1.018 134 V CA -0.240 62.070 62.300 0.018 0.000 0.842 134 V CB 1.278 33.055 31.823 -0.076 0.000 0.996 134 V HN 0.771 nan 8.190 nan 0.000 0.426 135 T N 4.298 118.855 114.554 0.005 0.000 2.841 135 T HA 0.581 4.937 4.350 0.010 0.000 0.285 135 T C -0.420 174.303 174.700 0.039 0.000 0.991 135 T CA -0.272 61.836 62.100 0.013 0.000 0.966 135 T CB 1.432 70.296 68.868 -0.006 0.000 0.962 135 T HN 0.765 nan 8.240 nan 0.000 0.438 136 V N 8.704 128.665 119.914 0.078 0.000 2.585 136 V HA 0.268 4.394 4.120 0.010 0.000 0.296 136 V C -1.769 174.384 176.094 0.098 0.000 1.035 136 V CA -1.381 60.980 62.300 0.102 0.000 1.084 136 V CB 0.570 32.485 31.823 0.153 0.000 0.953 136 V HN 0.736 nan 8.190 nan 0.000 0.483 137 P HA 0.248 nan 4.420 nan 0.000 0.276 137 P C -0.714 176.643 177.300 0.096 0.000 1.264 137 P CA 0.211 63.354 63.100 0.071 0.000 0.769 137 P CB 1.034 32.767 31.700 0.055 0.000 0.840 138 V N 3.417 123.398 119.914 0.111 0.000 3.001 138 V HA 0.280 4.406 4.120 0.010 0.000 0.314 138 V C 0.499 176.673 176.094 0.133 0.000 1.099 138 V CA -1.042 61.349 62.300 0.152 0.000 0.989 138 V CB 2.232 34.214 31.823 0.266 0.000 1.040 138 V HN 0.470 nan 8.190 nan 0.000 0.434 139 N N 3.913 122.704 118.700 0.151 0.000 2.315 139 N HA 0.011 4.757 4.740 0.010 0.000 0.270 139 N C -1.696 173.903 175.510 0.149 0.000 1.329 139 N CA -0.831 52.309 53.050 0.149 0.000 0.860 139 N CB 1.295 39.900 38.487 0.196 0.000 1.095 139 N HN 0.296 nan 8.380 nan 0.000 0.487 140 P HA -0.107 nan 4.420 nan 0.000 0.218 140 P C 0.286 177.648 177.300 0.103 0.000 1.148 140 P CA 1.360 64.510 63.100 0.084 0.000 0.822 140 P CB 0.254 31.988 31.700 0.058 0.000 0.784 141 E N -2.619 117.660 120.200 0.132 0.000 2.435 141 E HA 0.069 4.425 4.350 0.010 0.000 0.195 141 E C -0.050 176.713 176.600 0.272 0.000 1.029 141 E CA 0.165 56.660 56.400 0.159 0.000 0.865 141 E CB 0.011 29.789 29.700 0.131 0.000 0.833 141 E HN 0.213 nan 8.360 nan 0.000 0.510 142 F N 0.713 120.715 119.950 0.086 0.000 2.630 142 F HA 0.345 4.879 4.527 0.010 0.000 0.325 142 F C -1.852 174.042 175.800 0.158 0.000 1.184 142 F CA -1.318 56.740 58.000 0.096 0.000 1.011 142 F CB 1.279 40.309 39.000 0.050 0.000 1.268 142 F HN -0.217 nan 8.300 nan 0.000 0.480 143 F N 4.653 124.286 119.950 -0.528 0.000 2.547 143 F HA 0.572 5.105 4.527 0.010 0.000 0.316 143 F C -0.148 175.297 175.800 -0.591 0.000 1.121 143 F CA -0.057 57.718 58.000 -0.375 0.000 0.911 143 F CB 2.321 41.214 39.000 -0.178 0.000 1.179 143 F HN 0.330 nan 8.300 nan 0.000 0.443 144 S N 4.851 119.868 115.700 -1.139 0.000 2.744 144 S HA 0.359 4.835 4.470 0.010 0.000 0.265 144 S C -0.096 174.050 174.600 -0.758 0.000 1.065 144 S CA -0.332 57.383 58.200 -0.809 0.000 1.191 144 S CB -0.043 62.858 63.200 -0.499 0.000 1.150 144 S HN 0.548 nan 8.310 nan 0.000 0.646 145 L N 4.272 124.814 121.223 -1.136 0.000 2.706 145 L HA 0.009 4.355 4.340 0.010 0.000 0.282 145 L C 0.554 177.258 176.870 -0.276 0.000 1.219 145 L CA -0.159 54.347 54.840 -0.556 0.000 0.935 145 L CB -0.358 41.455 42.059 -0.411 0.000 1.204 145 L HN 0.443 nan 8.230 nan 0.000 0.491 146 N N 3.098 121.726 118.700 -0.120 0.000 2.405 146 N HA 0.130 4.876 4.740 0.010 0.000 0.269 146 N C 0.565 176.095 175.510 0.033 0.000 1.249 146 N CA -0.720 52.315 53.050 -0.025 0.000 0.974 146 N CB 0.495 38.969 38.487 -0.022 0.000 1.204 146 N HN 0.419 nan 8.380 nan 0.000 0.565 147 L N -0.428 120.824 121.223 0.048 0.000 1.994 147 L HA 0.042 4.388 4.340 0.010 0.000 0.208 147 L C 2.159 179.030 176.870 0.001 0.000 1.071 147 L CA 2.350 57.223 54.840 0.055 0.000 0.745 147 L CB -1.382 40.703 42.059 0.044 0.000 0.892 147 L HN 0.742 nan 8.230 nan 0.000 0.431 148 A N -1.216 121.597 122.820 -0.010 0.000 1.940 148 A HA -0.261 4.065 4.320 0.010 0.000 0.219 148 A C 2.206 179.792 177.584 0.004 0.000 1.176 148 A CA 1.914 53.938 52.037 -0.023 0.000 0.631 148 A CB -0.581 18.412 19.000 -0.012 0.000 0.814 148 A HN 0.700 nan 8.150 nan 0.000 0.446 149 Q N -1.119 118.692 119.800 0.017 0.000 2.083 149 Q HA -0.146 4.200 4.340 0.010 0.000 0.198 149 Q C 2.332 178.379 176.000 0.079 0.000 0.969 149 Q CA 1.547 57.369 55.803 0.033 0.000 0.838 149 Q CB -0.393 28.343 28.738 -0.005 0.000 0.900 149 Q HN 0.777 nan 8.270 nan 0.000 0.436 150 C N -0.173 119.194 119.300 0.113 0.000 2.413 150 C HA -0.112 4.354 4.460 0.010 0.000 0.276 150 C C 2.675 177.833 174.990 0.280 0.000 1.236 150 C CA 0.448 59.608 59.018 0.236 0.000 1.735 150 C CB -0.919 27.032 27.740 0.351 0.000 2.031 150 C HN 0.329 nan 8.230 nan 0.000 0.474 151 V N 0.785 120.727 119.914 0.046 0.000 2.332 151 V HA -0.223 3.903 4.120 0.010 0.000 0.248 151 V C 2.364 178.557 176.094 0.164 0.000 1.055 151 V CA 2.120 64.374 62.300 -0.076 0.000 1.038 151 V CB -0.750 30.873 31.823 -0.332 0.000 0.651 151 V HN 0.548 nan 8.190 nan 0.000 0.450 152 L N -0.560 120.738 121.223 0.125 0.000 2.012 152 L HA -0.178 4.168 4.340 0.010 0.000 0.210 152 L C 2.214 179.202 176.870 0.196 0.000 1.073 152 L CA 1.923 56.880 54.840 0.195 0.000 0.748 152 L CB -0.381 41.776 42.059 0.163 0.000 0.891 152 L HN 0.210 nan 8.230 nan 0.000 0.431 153 L N -1.474 119.853 121.223 0.173 0.000 2.046 153 L HA -0.229 4.117 4.340 0.010 0.000 0.208 153 L C 2.445 179.440 176.870 0.209 0.000 1.077 153 L CA 0.782 55.725 54.840 0.172 0.000 0.747 153 L CB -0.627 41.520 42.059 0.146 0.000 0.896 153 L HN 0.296 nan 8.230 nan 0.000 0.432 154 L N -0.335 121.049 121.223 0.269 0.000 2.056 154 L HA -0.172 4.174 4.340 0.010 0.000 0.207 154 L C 2.854 179.919 176.870 0.325 0.000 1.078 154 L CA 1.896 56.902 54.840 0.278 0.000 0.749 154 L CB -1.426 40.835 42.059 0.337 0.000 0.901 154 L HN 0.255 nan 8.230 nan 0.000 0.433 155 A N -0.807 122.242 122.820 0.382 0.000 1.898 155 A HA -0.285 4.041 4.320 0.010 0.000 0.216 155 A C 2.231 179.723 177.584 -0.155 0.000 1.181 155 A CA 1.409 53.612 52.037 0.277 0.000 0.620 155 A CB -0.932 18.187 19.000 0.199 0.000 0.819 155 A HN 0.448 nan 8.150 nan 0.000 0.442 156 Y N 0.674 120.569 120.300 -0.675 0.000 2.081 156 Y HA -0.249 4.307 4.550 0.010 0.000 0.280 156 Y C 2.355 178.016 175.900 -0.398 0.000 1.163 156 Y CA 2.395 59.854 58.100 -1.069 0.000 1.135 156 Y CB -0.179 37.844 38.460 -0.729 0.000 0.970 156 Y HN 0.288 nan 8.280 nan 0.000 0.498 157 E N 0.156 120.217 120.200 -0.232 0.000 2.110 157 E HA -0.262 4.095 4.350 0.010 0.000 0.193 157 E C 2.098 178.601 176.600 -0.160 0.000 0.988 157 E CA 1.269 57.533 56.400 -0.227 0.000 0.804 157 E CB -1.012 28.668 29.700 -0.034 0.000 0.745 157 E HN 0.767 nan 8.360 nan 0.000 0.458 158 W N 1.126 122.325 121.300 -0.168 0.000 2.338 158 W HA -0.241 4.424 4.660 0.010 0.000 0.304 158 W C 1.811 178.257 176.519 -0.121 0.000 1.212 158 W CA 1.442 58.731 57.345 -0.092 0.000 1.264 158 W CB -0.054 29.428 29.460 0.036 0.000 1.142 158 W HN 0.030 nan 8.180 nan 0.000 0.512 159 R N 0.543 121.009 120.500 -0.057 0.000 2.075 159 R HA -0.016 4.330 4.340 0.010 0.000 0.226 159 R C 2.440 178.616 176.300 -0.207 0.000 1.114 159 R CA 0.886 56.944 56.100 -0.069 0.000 0.972 159 R CB -1.163 29.186 30.300 0.081 0.000 0.869 159 R HN 0.017 nan 8.270 nan 0.000 0.437 160 R N 0.877 121.151 120.500 -0.377 0.000 2.133 160 R HA -0.186 4.160 4.340 0.010 0.000 0.245 160 R C 0.246 176.393 176.300 -0.254 0.000 1.137 160 R CA 1.645 57.526 56.100 -0.365 0.000 0.947 160 R CB -0.325 29.653 30.300 -0.537 0.000 0.865 160 R HN 0.465 nan 8.270 nan 0.000 0.437 161 Q N 0.000 119.626 119.800 -0.290 0.000 2.315 161 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 161 Q CA 0.000 55.644 55.803 -0.265 0.000 1.022 161 Q CB 0.000 28.584 28.738 -0.257 0.000 1.108 161 Q HN 0.000 nan 8.270 nan 0.000 0.481