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 3l0k_1_B DATA FIRST_RESID 0 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRLG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.582 176.600 -0.030 0.000 1.382 0 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 0 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 1 L N 2.756 123.979 121.223 -0.000 0.000 2.357 1 L HA 0.573 4.917 4.340 0.007 0.000 0.273 1 L C 0.706 177.577 176.870 0.001 0.000 1.080 1 L CA -0.850 53.996 54.840 0.009 0.000 0.803 1 L CB 1.535 43.621 42.059 0.045 0.000 1.174 1 L HN 0.682 nan 8.230 nan 0.000 0.443 2 S N 0.935 116.638 115.700 0.005 0.000 2.580 2 S HA 0.131 4.605 4.470 0.007 0.000 0.266 2 S C 1.045 175.720 174.600 0.125 0.000 1.354 2 S CA -0.245 57.977 58.200 0.036 0.000 1.008 2 S CB 0.254 63.505 63.200 0.084 0.000 0.898 2 S HN 0.469 nan 8.310 nan 0.000 0.555 3 F N 0.870 120.950 119.950 0.217 0.000 2.126 3 F HA 0.004 4.535 4.527 0.006 0.000 0.299 3 F C 2.780 178.639 175.800 0.099 0.000 1.096 3 F CA 0.860 58.917 58.000 0.094 0.000 1.255 3 F CB -0.882 38.126 39.000 0.013 0.000 0.997 3 F HN 0.809 nan 8.300 nan 0.000 0.479 4 G N -0.331 108.652 108.800 0.304 0.000 2.422 4 G HA2 -0.183 3.781 3.960 0.007 0.000 0.218 4 G HA3 -0.183 3.781 3.960 0.007 0.000 0.218 4 G C 1.794 176.777 174.900 0.138 0.000 1.146 4 G CA 0.753 45.971 45.100 0.198 0.000 0.769 4 G HN 0.433 nan 8.290 nan 0.000 0.547 5 A N 0.711 123.607 122.820 0.125 0.000 1.929 5 A HA 0.088 4.412 4.320 0.007 0.000 0.216 5 A C 2.414 180.051 177.584 0.089 0.000 1.176 5 A CA 1.349 53.439 52.037 0.088 0.000 0.628 5 A CB -0.309 18.731 19.000 0.068 0.000 0.816 5 A HN 0.336 nan 8.150 nan 0.000 0.444 6 R N -0.357 120.215 120.500 0.120 0.000 2.120 6 R HA -0.046 4.298 4.340 0.007 0.000 0.234 6 R C 2.289 178.638 176.300 0.081 0.000 1.123 6 R CA 1.022 57.188 56.100 0.110 0.000 0.975 6 R CB -0.423 29.975 30.300 0.164 0.000 0.866 6 R HN 0.493 nan 8.270 nan 0.000 0.446 7 A N 1.193 124.068 122.820 0.093 0.000 2.070 7 A HA -0.166 4.158 4.320 0.007 0.000 0.220 7 A C 1.420 179.027 177.584 0.039 0.000 1.159 7 A CA 1.280 53.353 52.037 0.060 0.000 0.656 7 A CB -0.140 18.902 19.000 0.071 0.000 0.800 7 A HN 0.336 nan 8.150 nan 0.000 0.453 8 E N -0.703 119.523 120.200 0.043 0.000 2.481 8 E HA 0.228 4.582 4.350 0.007 0.000 0.198 8 E C -0.439 176.173 176.600 0.020 0.000 1.027 8 E CA -0.464 55.953 56.400 0.029 0.000 0.900 8 E CB 0.096 29.817 29.700 0.034 0.000 0.993 8 E HN 0.539 nan 8.360 nan 0.000 0.482 9 L N 1.894 123.129 121.223 0.020 0.000 2.506 9 L HA -0.014 4.330 4.340 0.007 0.000 0.281 9 L C -1.360 175.509 176.870 -0.002 0.000 1.228 9 L CA -1.028 53.820 54.840 0.013 0.000 0.850 9 L CB 0.183 42.250 42.059 0.013 0.000 1.110 9 L HN -0.149 nan 8.230 nan 0.000 0.496 10 P HA -0.165 nan 4.420 nan 0.000 0.216 10 P C 0.833 178.122 177.300 -0.018 0.000 1.153 10 P CA 1.579 64.676 63.100 -0.005 0.000 0.858 10 P CB 0.145 31.846 31.700 0.003 0.000 0.789 11 R N -1.698 118.787 120.500 -0.025 0.000 2.359 11 R HA 0.183 4.527 4.340 0.007 0.000 0.231 11 R C 0.489 176.737 176.300 -0.086 0.000 0.913 11 R CA -0.575 55.498 56.100 -0.045 0.000 1.075 11 R CB -0.428 29.853 30.300 -0.031 0.000 1.087 11 R HN 0.187 nan 8.270 nan 0.000 0.515 12 I N 1.498 122.024 120.570 -0.073 0.000 2.710 12 I HA -0.122 4.052 4.170 0.007 0.000 0.286 12 I C 0.577 176.658 176.117 -0.060 0.000 1.181 12 I CA 0.099 61.350 61.300 -0.082 0.000 1.430 12 I CB 0.169 38.143 38.000 -0.044 0.000 1.367 12 I HN 0.128 nan 8.210 nan 0.000 0.577 13 H N 8.927 127.901 119.070 -0.160 0.000 2.652 13 H HA 0.199 4.760 4.556 0.007 0.000 0.349 13 H C -1.943 173.340 175.328 -0.075 0.000 1.099 13 H CA -1.585 54.392 56.048 -0.118 0.000 1.417 13 H CB 1.419 31.088 29.762 -0.155 0.000 1.457 13 H HN 0.443 nan 8.280 nan 0.000 0.568 14 P HA -0.171 nan 4.420 nan 0.000 0.216 14 P C 1.663 179.021 177.300 0.098 0.000 1.150 14 P CA 0.820 63.890 63.100 -0.051 0.000 0.837 14 P CB 0.338 31.978 31.700 -0.101 0.000 0.786 15 V N 0.107 120.205 119.914 0.307 0.000 2.358 15 V HA -0.229 3.895 4.120 0.007 0.000 0.246 15 V C 2.489 178.620 176.094 0.061 0.000 1.047 15 V CA 2.133 64.538 62.300 0.175 0.000 1.035 15 V CB -1.741 30.166 31.823 0.140 0.000 0.658 15 V HN 0.101 nan 8.190 nan 0.000 0.452 16 A N -0.597 122.253 122.820 0.050 0.000 1.908 16 A HA -0.252 4.073 4.320 0.007 0.000 0.218 16 A C 2.565 180.140 177.584 -0.015 0.000 1.181 16 A CA 2.321 54.335 52.037 -0.039 0.000 0.627 16 A CB -0.800 18.152 19.000 -0.081 0.000 0.818 16 A HN 0.477 nan 8.150 nan 0.000 0.445 17 S N -0.612 115.095 115.700 0.012 0.000 2.356 17 S HA -0.202 4.272 4.470 0.007 0.000 0.223 17 S C 2.128 176.737 174.600 0.014 0.000 1.032 17 S CA 1.906 60.114 58.200 0.012 0.000 1.005 17 S CB -0.322 62.884 63.200 0.010 0.000 0.867 17 S HN 0.619 nan 8.310 nan 0.000 0.449 18 K N 0.136 120.547 120.400 0.017 0.000 2.032 18 K HA -0.143 4.181 4.320 0.007 0.000 0.209 18 K C 2.161 178.764 176.600 0.004 0.000 1.048 18 K CA 1.660 57.956 56.287 0.015 0.000 0.927 18 K CB -0.406 32.107 32.500 0.022 0.000 0.712 18 K HN 0.370 nan 8.250 nan 0.000 0.441 19 L N 1.491 122.707 121.223 -0.011 0.000 2.017 19 L HA -0.144 4.200 4.340 0.007 0.000 0.208 19 L C 2.008 178.840 176.870 -0.064 0.000 1.073 19 L CA 1.585 56.402 54.840 -0.038 0.000 0.745 19 L CB -0.453 41.566 42.059 -0.067 0.000 0.894 19 L HN 0.245 nan 8.230 nan 0.000 0.432 20 L N -0.872 120.316 121.223 -0.057 0.000 2.083 20 L HA -0.199 4.145 4.340 0.007 0.000 0.209 20 L C 2.785 179.675 176.870 0.033 0.000 1.083 20 L CA 1.288 56.101 54.840 -0.045 0.000 0.752 20 L CB -0.477 41.599 42.059 0.028 0.000 0.899 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 R N 0.049 120.573 120.500 0.040 0.000 2.081 21 R HA -0.170 4.175 4.340 0.007 0.000 0.235 21 R C 2.250 178.580 176.300 0.049 0.000 1.131 21 R CA 1.659 57.795 56.100 0.060 0.000 0.960 21 R CB -0.499 29.827 30.300 0.043 0.000 0.856 21 R HN 0.329 nan 8.270 nan 0.000 0.436 22 L N -1.871 119.365 121.223 0.022 0.000 2.217 22 L HA 0.051 4.395 4.340 0.007 0.000 0.211 22 L C 2.073 178.942 176.870 -0.002 0.000 1.107 22 L CA 1.421 56.270 54.840 0.015 0.000 0.783 22 L CB -0.528 41.542 42.059 0.019 0.000 0.919 22 L HN -0.011 nan 8.230 nan 0.000 0.442 23 M N -0.230 119.357 119.600 -0.022 0.000 2.080 23 M HA -0.211 4.273 4.480 0.007 0.000 0.260 23 M C 2.518 178.872 176.300 0.090 0.000 1.068 23 M CA 2.146 57.426 55.300 -0.034 0.000 1.109 23 M CB -0.437 32.026 32.600 -0.228 0.000 1.342 23 M HN 0.388 nan 8.290 nan 0.000 0.405 24 Q N 0.704 120.637 119.800 0.221 0.000 2.079 24 Q HA -0.182 4.162 4.340 0.007 0.000 0.200 24 Q C 1.951 178.033 176.000 0.136 0.000 0.974 24 Q CA 1.752 57.764 55.803 0.348 0.000 0.840 24 Q CB -0.088 28.854 28.738 0.339 0.000 0.898 24 Q HN 0.362 nan 8.270 nan 0.000 0.430 25 K N -0.004 120.434 120.400 0.065 0.000 2.057 25 K HA -0.167 4.157 4.320 0.007 0.000 0.207 25 K C 1.316 177.886 176.600 -0.051 0.000 1.049 25 K CA 1.544 57.843 56.287 0.020 0.000 0.931 25 K CB 0.056 32.569 32.500 0.022 0.000 0.714 25 K HN 0.068 nan 8.250 nan 0.000 0.440 26 K N 0.425 120.763 120.400 -0.103 0.000 2.393 26 K HA 0.047 4.371 4.320 0.007 0.000 0.193 26 K C -0.585 175.798 176.600 -0.362 0.000 1.026 26 K CA 0.204 56.394 56.287 -0.161 0.000 1.064 26 K CB 0.507 32.949 32.500 -0.098 0.000 0.833 26 K HN 0.191 nan 8.250 nan 0.000 0.521 27 E N 1.139 120.955 120.200 -0.641 0.000 2.252 27 E HA -0.199 4.155 4.350 0.007 0.000 0.218 27 E C -0.667 175.196 176.600 -1.228 0.000 1.253 27 E CA 0.540 55.957 56.400 -1.638 0.000 0.705 27 E CB -1.473 27.435 29.700 -1.319 0.000 1.172 27 E HN 0.157 nan 8.360 nan 0.000 0.369 28 T N 0.768 114.947 114.554 -0.624 0.000 2.971 28 T HA 0.393 4.747 4.350 0.007 0.000 0.304 28 T C -0.487 174.266 174.700 0.089 0.000 1.038 28 T CA -0.651 61.371 62.100 -0.129 0.000 1.007 28 T CB 0.796 69.605 68.868 -0.098 0.000 1.055 28 T HN 0.268 nan 8.240 nan 0.000 0.451 29 N N 4.688 123.534 118.700 0.243 0.000 2.480 29 N HA 0.201 4.945 4.740 0.007 0.000 0.281 29 N C -0.694 174.875 175.510 0.099 0.000 1.381 29 N CA -0.505 52.615 53.050 0.118 0.000 0.903 29 N CB 0.237 38.818 38.487 0.156 0.000 1.274 29 N HN 0.405 nan 8.380 nan 0.000 0.505 30 L N 0.561 121.829 121.223 0.075 0.000 2.296 30 L HA 0.521 4.865 4.340 0.007 0.000 0.286 30 L C -0.840 176.031 176.870 0.002 0.000 1.023 30 L CA -0.861 54.010 54.840 0.053 0.000 0.812 30 L CB 1.333 43.428 42.059 0.061 0.000 1.223 30 L HN 0.279 nan 8.230 nan 0.000 0.421 31 C N 6.695 125.995 119.300 0.001 0.000 2.264 31 C HA 0.540 5.005 4.460 0.007 0.000 0.324 31 C C -0.068 174.887 174.990 -0.059 0.000 1.267 31 C CA -1.043 57.967 59.018 -0.013 0.000 1.618 31 C CB -0.176 27.593 27.740 0.049 0.000 2.278 31 C HN 0.865 nan 8.230 nan 0.000 0.499 32 L N 6.038 127.195 121.223 -0.111 0.000 2.410 32 L HA 0.320 4.664 4.340 0.007 0.000 0.273 32 L C 0.577 177.370 176.870 -0.129 0.000 1.144 32 L CA 0.974 55.731 54.840 -0.139 0.000 0.863 32 L CB 1.122 43.072 42.059 -0.182 0.000 1.140 32 L HN 0.762 nan 8.230 nan 0.000 0.463 33 S N 4.678 120.304 115.700 -0.123 0.000 2.473 33 S HA 0.569 5.043 4.470 0.007 0.000 0.312 33 S C 0.363 174.897 174.600 -0.109 0.000 1.087 33 S CA -0.428 57.694 58.200 -0.130 0.000 1.077 33 S CB -0.063 63.077 63.200 -0.100 0.000 1.065 33 S HN 0.854 nan 8.310 nan 0.000 0.510 34 A N 4.596 127.346 122.820 -0.117 0.000 3.056 34 A HA 0.264 4.588 4.320 0.007 0.000 0.274 34 A C -0.139 177.415 177.584 -0.051 0.000 1.661 34 A CA -0.504 51.482 52.037 -0.085 0.000 1.363 34 A CB -0.274 18.673 19.000 -0.088 0.000 1.139 34 A HN 0.710 nan 8.150 nan 0.000 0.598 35 D N 1.896 122.280 120.400 -0.026 0.000 2.558 35 D HA 0.314 4.958 4.640 0.007 0.000 0.221 35 D C 0.167 176.470 176.300 0.006 0.000 1.143 35 D CA 0.430 54.442 54.000 0.020 0.000 1.010 35 D CB 0.576 41.405 40.800 0.048 0.000 1.068 35 D HN 0.386 nan 8.370 nan 0.000 0.511 36 V N -1.384 118.531 119.914 0.002 0.000 3.102 36 V HA 0.614 4.738 4.120 0.007 0.000 0.312 36 V C 0.892 176.990 176.094 0.007 0.000 1.135 36 V CA -0.829 61.470 62.300 -0.001 0.000 1.022 36 V CB 2.000 33.817 31.823 -0.010 0.000 1.056 36 V HN 0.150 nan 8.190 nan 0.000 0.436 37 S N 1.625 117.330 115.700 0.008 0.000 2.524 37 S HA 0.433 4.907 4.470 0.007 0.000 0.215 37 S C 0.249 174.862 174.600 0.021 0.000 0.986 37 S CA -0.139 58.072 58.200 0.017 0.000 0.911 37 S CB -0.398 62.810 63.200 0.015 0.000 0.805 37 S HN 0.638 nan 8.310 nan 0.000 0.501 38 L N 1.540 122.770 121.223 0.011 0.000 2.313 38 L HA 0.644 4.988 4.340 0.007 0.000 0.283 38 L C 1.347 178.218 176.870 0.001 0.000 1.013 38 L CA -0.578 54.268 54.840 0.009 0.000 0.816 38 L CB 1.582 43.643 42.059 0.003 0.000 1.236 38 L HN 0.172 nan 8.230 nan 0.000 0.419 39 A N 2.997 125.817 122.820 -0.001 0.000 1.908 39 A HA -0.222 4.102 4.320 0.007 0.000 0.218 39 A C 2.242 179.814 177.584 -0.020 0.000 1.181 39 A CA 1.938 53.964 52.037 -0.018 0.000 0.627 39 A CB -0.362 18.616 19.000 -0.036 0.000 0.818 39 A HN 0.876 nan 8.150 nan 0.000 0.445 40 R N 0.063 120.554 120.500 -0.014 0.000 2.092 40 R HA -0.119 4.225 4.340 0.007 0.000 0.231 40 R C 2.054 178.348 176.300 -0.009 0.000 1.119 40 R CA 1.954 58.047 56.100 -0.012 0.000 0.970 40 R CB -0.423 29.871 30.300 -0.009 0.000 0.864 40 R HN 0.689 nan 8.270 nan 0.000 0.440 41 E N -0.351 119.844 120.200 -0.009 0.000 2.072 41 E HA -0.179 4.175 4.350 0.007 0.000 0.191 41 E C 1.780 178.371 176.600 -0.014 0.000 0.985 41 E CA 1.061 57.455 56.400 -0.010 0.000 0.801 41 E CB -0.116 29.578 29.700 -0.010 0.000 0.750 41 E HN 0.286 nan 8.360 nan 0.000 0.452 42 L N 1.024 122.238 121.223 -0.015 0.000 1.990 42 L HA -0.213 4.131 4.340 0.007 0.000 0.213 42 L C 2.100 178.965 176.870 -0.008 0.000 1.072 42 L CA 1.762 56.591 54.840 -0.019 0.000 0.755 42 L CB -0.512 41.533 42.059 -0.023 0.000 0.889 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 L N -1.211 120.011 121.223 -0.001 0.000 2.056 43 L HA -0.192 4.152 4.340 0.007 0.000 0.207 43 L C 2.650 179.537 176.870 0.028 0.000 1.078 43 L CA 1.254 56.106 54.840 0.020 0.000 0.749 43 L CB -0.598 41.465 42.059 0.007 0.000 0.901 43 L HN 0.390 nan 8.230 nan 0.000 0.433 44 Q N -0.068 119.739 119.800 0.011 0.000 2.124 44 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 44 Q C 2.384 178.383 176.000 -0.002 0.000 0.977 44 Q CA 1.256 57.065 55.803 0.010 0.000 0.850 44 Q CB -0.119 28.620 28.738 0.001 0.000 0.901 44 Q HN 0.504 nan 8.270 nan 0.000 0.429 45 L N 0.065 121.277 121.223 -0.017 0.000 2.017 45 L HA -0.193 4.151 4.340 0.007 0.000 0.208 45 L C 2.528 179.362 176.870 -0.061 0.000 1.073 45 L CA 1.026 55.839 54.840 -0.045 0.000 0.745 45 L CB -0.601 41.424 42.059 -0.057 0.000 0.894 45 L HN 0.218 nan 8.230 nan 0.000 0.432 46 A N -0.284 122.521 122.820 -0.026 0.000 1.908 46 A HA -0.294 4.030 4.320 0.007 0.000 0.218 46 A C 1.992 179.639 177.584 0.105 0.000 1.181 46 A CA 2.246 54.288 52.037 0.009 0.000 0.627 46 A CB -0.607 18.487 19.000 0.156 0.000 0.818 46 A HN 0.439 nan 8.150 nan 0.000 0.445 47 D N -0.427 120.043 120.400 0.118 0.000 2.091 47 D HA 0.023 4.667 4.640 0.007 0.000 0.199 47 D C 2.114 178.386 176.300 -0.046 0.000 0.980 47 D CA 1.663 55.763 54.000 0.167 0.000 0.831 47 D CB -0.288 40.607 40.800 0.159 0.000 0.987 47 D HN 0.299 nan 8.370 nan 0.000 0.460 48 A N -0.366 122.424 122.820 -0.050 0.000 1.930 48 A HA -0.035 4.289 4.320 0.007 0.000 0.217 48 A C 2.031 179.528 177.584 -0.145 0.000 1.175 48 A CA 0.946 52.932 52.037 -0.085 0.000 0.627 48 A CB -0.416 18.555 19.000 -0.048 0.000 0.815 48 A HN 0.313 nan 8.150 nan 0.000 0.443 49 L N -0.684 120.446 121.223 -0.154 0.000 2.585 49 L HA 0.211 4.555 4.340 0.007 0.000 0.226 49 L C 2.454 179.188 176.870 -0.226 0.000 1.113 49 L CA 0.928 55.667 54.840 -0.167 0.000 0.876 49 L CB -0.572 41.396 42.059 -0.151 0.000 1.072 49 L HN 0.353 nan 8.230 nan 0.000 0.468 50 G N 1.076 109.710 108.800 -0.277 0.000 2.505 50 G HA2 -0.234 3.730 3.960 0.007 0.000 0.220 50 G HA3 -0.234 3.730 3.960 0.007 0.000 0.220 50 G C -0.664 174.197 174.900 -0.065 0.000 1.145 50 G CA 0.796 45.807 45.100 -0.148 0.000 0.761 50 G HN 0.301 nan 8.290 nan 0.000 0.571 51 P HA 0.035 nan 4.420 nan 0.000 0.222 51 P C 1.732 179.000 177.300 -0.054 0.000 1.147 51 P CA 1.166 64.227 63.100 -0.066 0.000 0.790 51 P CB 0.154 31.801 31.700 -0.088 0.000 0.780 52 S N -0.826 114.824 115.700 -0.083 0.000 2.548 52 S HA 0.162 4.636 4.470 0.007 0.000 0.215 52 S C 1.003 175.565 174.600 -0.064 0.000 0.976 52 S CA -0.172 57.986 58.200 -0.070 0.000 0.908 52 S CB -0.487 62.675 63.200 -0.064 0.000 0.781 52 S HN 0.189 nan 8.310 nan 0.000 0.519 53 I N -1.755 118.771 120.570 -0.073 0.000 2.740 53 I HA 0.478 4.652 4.170 0.007 0.000 0.303 53 I C 0.895 177.005 176.117 -0.010 0.000 1.044 53 I CA -1.246 60.006 61.300 -0.081 0.000 1.064 53 I CB 1.698 39.575 38.000 -0.204 0.000 1.249 53 I HN 0.098 nan 8.210 nan 0.000 0.433 54 C N 2.757 122.056 119.300 -0.001 0.000 2.780 54 C HA 0.541 5.005 4.460 0.007 0.000 0.267 54 C C 0.441 175.498 174.990 0.112 0.000 1.266 54 C CA -0.278 58.768 59.018 0.046 0.000 1.709 54 C CB -0.584 27.143 27.740 -0.023 0.000 1.975 54 C HN 0.865 nan 8.230 nan 0.000 0.582 55 M N 0.570 120.204 119.600 0.057 0.000 2.490 55 M HA 0.518 5.002 4.480 0.007 0.000 0.286 55 M C -2.475 173.795 176.300 -0.050 0.000 1.185 55 M CA -0.561 54.800 55.300 0.103 0.000 0.912 55 M CB 2.007 34.669 32.600 0.102 0.000 1.744 55 M HN 0.246 nan 8.290 nan 0.000 0.494 56 L N 4.011 125.236 121.223 0.003 0.000 2.343 56 L HA 0.589 4.933 4.340 0.007 0.000 0.278 56 L C -1.174 175.710 176.870 0.023 0.000 0.996 56 L CA -0.372 54.403 54.840 -0.108 0.000 0.831 56 L CB 1.397 43.315 42.059 -0.235 0.000 1.232 56 L HN 0.732 nan 8.230 nan 0.000 0.413 57 K N 3.328 123.683 120.400 -0.076 0.000 2.183 57 K HA 0.508 4.832 4.320 0.007 0.000 0.274 57 K C -0.585 175.853 176.600 -0.270 0.000 1.009 57 K CA -0.420 55.726 56.287 -0.235 0.000 0.888 57 K CB 1.134 33.398 32.500 -0.393 0.000 1.078 57 K HN 0.690 nan 8.250 nan 0.000 0.459 58 T N 0.360 114.750 114.554 -0.273 0.000 2.925 58 T HA 0.331 4.685 4.350 0.007 0.000 0.285 58 T C -0.370 174.103 174.700 -0.378 0.000 1.021 58 T CA -0.848 61.128 62.100 -0.206 0.000 1.042 58 T CB 1.157 70.019 68.868 -0.009 0.000 1.037 58 T HN 0.520 nan 8.240 nan 0.000 0.481 59 H N 2.437 121.424 119.070 -0.138 0.000 2.645 59 H HA 0.299 4.858 4.556 0.006 0.000 0.257 59 H C 1.349 176.568 175.328 -0.181 0.000 1.269 59 H CA -0.503 55.447 56.048 -0.163 0.000 1.409 59 H CB 1.118 30.796 29.762 -0.141 0.000 1.434 59 H HN 0.631 nan 8.280 nan 0.000 0.505 60 V N -0.153 119.668 119.914 -0.155 0.000 2.913 60 V HA -0.148 3.976 4.120 0.007 0.000 0.260 60 V C 1.609 177.409 176.094 -0.491 0.000 1.098 60 V CA 1.629 63.730 62.300 -0.330 0.000 1.121 60 V CB -0.137 31.400 31.823 -0.476 0.000 0.714 60 V HN 0.501 nan 8.190 nan 0.000 0.487 61 D N 1.780 121.920 120.400 -0.434 0.000 2.363 61 D HA -0.091 4.553 4.640 0.007 0.000 0.226 61 D C 1.568 177.867 176.300 -0.002 0.000 1.020 61 D CA 1.095 55.012 54.000 -0.139 0.000 0.892 61 D CB -0.285 40.512 40.800 -0.006 0.000 0.900 61 D HN 0.752 nan 8.370 nan 0.000 0.531 62 I N -3.111 117.445 120.570 -0.024 0.000 4.082 62 I HA 0.255 4.429 4.170 0.007 0.000 0.337 62 I C 0.039 176.176 176.117 0.033 0.000 1.352 62 I CA -0.617 60.686 61.300 0.004 0.000 1.097 62 I CB 0.186 38.173 38.000 -0.022 0.000 1.048 62 I HN -0.222 nan 8.210 nan 0.000 0.393 63 L N 2.990 124.243 121.223 0.049 0.000 2.385 63 L HA 0.293 4.637 4.340 0.007 0.000 0.281 63 L C 1.044 177.991 176.870 0.128 0.000 1.106 63 L CA 0.468 55.361 54.840 0.088 0.000 0.856 63 L CB 0.049 42.184 42.059 0.127 0.000 1.186 63 L HN 0.122 nan 8.230 nan 0.000 0.453 64 N N 2.097 120.850 118.700 0.089 0.000 2.309 64 N HA -0.118 4.626 4.740 0.007 0.000 0.182 64 N C 0.136 175.708 175.510 0.104 0.000 1.018 64 N CA 1.269 54.371 53.050 0.086 0.000 0.876 64 N CB -0.024 38.495 38.487 0.052 0.000 0.972 64 N HN 0.743 nan 8.380 nan 0.000 0.434 65 D N -1.059 119.401 120.400 0.101 0.000 2.788 65 D HA 0.010 4.654 4.640 0.007 0.000 0.289 65 D C -0.181 176.171 176.300 0.087 0.000 1.340 65 D CA -0.776 53.271 54.000 0.080 0.000 0.831 65 D CB -1.247 39.571 40.800 0.029 0.000 1.103 65 D HN 0.005 nan 8.370 nan 0.000 0.476 66 F N 2.785 122.763 119.950 0.045 0.000 2.623 66 F HA 0.285 4.817 4.527 0.007 0.000 0.383 66 F C 0.358 176.190 175.800 0.052 0.000 1.077 66 F CA 0.520 58.552 58.000 0.054 0.000 1.268 66 F CB 0.603 39.708 39.000 0.175 0.000 1.053 66 F HN 0.119 nan 8.300 nan 0.000 0.571 67 T N 3.565 117.480 114.554 -1.065 0.000 2.843 67 T HA 0.369 4.723 4.350 0.007 0.000 0.302 67 T C 0.570 174.539 174.700 -1.218 0.000 1.232 67 T CA -0.956 60.571 62.100 -0.956 0.000 1.009 67 T CB 1.147 69.792 68.868 -0.370 0.000 1.254 67 T HN 0.640 nan 8.240 nan 0.000 0.504 68 L N 0.456 121.309 121.223 -0.617 0.000 2.201 68 L HA -0.004 4.340 4.340 0.007 0.000 0.212 68 L C 2.025 178.743 176.870 -0.254 0.000 1.105 68 L CA 1.217 55.875 54.840 -0.303 0.000 0.775 68 L CB -0.411 41.650 42.059 0.004 0.000 0.913 68 L HN 0.706 nan 8.230 nan 0.000 0.440 69 D N -0.467 119.794 120.400 -0.233 0.000 2.144 69 D HA -0.136 4.508 4.640 0.007 0.000 0.200 69 D C 2.334 178.518 176.300 -0.193 0.000 0.978 69 D CA 0.990 54.892 54.000 -0.164 0.000 0.833 69 D CB -0.080 40.648 40.800 -0.120 0.000 0.961 69 D HN 0.098 nan 8.370 nan 0.000 0.470 70 V N 1.213 120.960 119.914 -0.280 0.000 2.332 70 V HA -0.263 3.861 4.120 0.007 0.000 0.248 70 V C 2.463 178.406 176.094 -0.253 0.000 1.055 70 V CA 1.232 63.382 62.300 -0.251 0.000 1.038 70 V CB -0.341 31.308 31.823 -0.290 0.000 0.651 70 V HN 0.223 nan 8.190 nan 0.000 0.450 71 M N -0.247 119.136 119.600 -0.362 0.000 2.175 71 M HA -0.154 4.330 4.480 0.007 0.000 0.264 71 M C 2.182 178.387 176.300 -0.158 0.000 1.063 71 M CA 1.681 56.751 55.300 -0.383 0.000 1.119 71 M CB -1.184 31.004 32.600 -0.687 0.000 1.377 71 M HN 0.400 nan 8.290 nan 0.000 0.415 72 K N 0.873 121.205 120.400 -0.114 0.000 2.057 72 K HA -0.182 4.142 4.320 0.007 0.000 0.207 72 K C 1.670 178.242 176.600 -0.047 0.000 1.049 72 K CA 1.582 57.841 56.287 -0.046 0.000 0.931 72 K CB 0.019 32.494 32.500 -0.042 0.000 0.714 72 K HN 0.395 nan 8.250 nan 0.000 0.440 73 E N 0.574 120.734 120.200 -0.066 0.000 2.110 73 E HA -0.199 4.156 4.350 0.007 0.000 0.193 73 E C 2.027 178.613 176.600 -0.024 0.000 0.988 73 E CA 0.959 57.331 56.400 -0.046 0.000 0.804 73 E CB -0.105 29.565 29.700 -0.050 0.000 0.745 73 E HN 0.200 nan 8.360 nan 0.000 0.458 74 L N 1.160 122.365 121.223 -0.029 0.000 2.046 74 L HA -0.137 4.207 4.340 0.007 0.000 0.208 74 L C 2.039 178.925 176.870 0.027 0.000 1.077 74 L CA 1.443 56.301 54.840 0.030 0.000 0.747 74 L CB -0.213 41.852 42.059 0.009 0.000 0.896 74 L HN 0.101 nan 8.230 nan 0.000 0.432 75 I N -1.097 119.477 120.570 0.006 0.000 2.208 75 I HA -0.330 3.844 4.170 0.007 0.000 0.245 75 I C 2.211 178.281 176.117 -0.078 0.000 1.097 75 I CA 1.696 62.988 61.300 -0.013 0.000 1.363 75 I CB -0.685 37.334 38.000 0.032 0.000 1.051 75 I HN 0.267 nan 8.210 nan 0.000 0.413 76 T N 1.341 115.858 114.554 -0.061 0.000 2.684 76 T HA -0.168 4.186 4.350 0.007 0.000 0.267 76 T C 1.918 176.541 174.700 -0.129 0.000 1.036 76 T CA 1.391 63.441 62.100 -0.083 0.000 1.148 76 T CB -0.344 68.489 68.868 -0.059 0.000 0.863 76 T HN 0.254 nan 8.240 nan 0.000 0.436 77 L N 0.637 121.808 121.223 -0.087 0.000 2.056 77 L HA -0.061 4.283 4.340 0.007 0.000 0.207 77 L C 3.055 179.742 176.870 -0.303 0.000 1.078 77 L CA 1.150 55.953 54.840 -0.060 0.000 0.749 77 L CB -0.692 41.482 42.059 0.191 0.000 0.901 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 A N 0.206 122.675 122.820 -0.585 0.000 1.902 78 A HA -0.213 4.111 4.320 0.007 0.000 0.217 78 A C 2.341 179.538 177.584 -0.644 0.000 1.181 78 A CA 1.677 52.955 52.037 -1.265 0.000 0.623 78 A CB -0.310 18.231 19.000 -0.765 0.000 0.818 78 A HN 0.331 nan 8.150 nan 0.000 0.443 79 K N -1.020 119.171 120.400 -0.348 0.000 2.062 79 K HA -0.111 4.213 4.320 0.007 0.000 0.205 79 K C 2.202 178.677 176.600 -0.208 0.000 1.051 79 K CA 1.170 57.326 56.287 -0.218 0.000 0.941 79 K CB -0.531 31.883 32.500 -0.143 0.000 0.719 79 K HN 0.606 nan 8.250 nan 0.000 0.440 80 C N 1.139 120.281 119.300 -0.264 0.000 2.436 80 C HA -0.107 4.357 4.460 0.007 0.000 0.277 80 C C 2.422 177.244 174.990 -0.280 0.000 1.241 80 C CA 0.844 59.674 59.018 -0.312 0.000 1.721 80 C CB -0.833 26.620 27.740 -0.478 0.000 2.043 80 C HN 0.438 nan 8.230 nan 0.000 0.472 81 H N 0.111 119.142 119.070 -0.065 0.000 2.563 81 H HA 0.213 4.773 4.556 0.007 0.000 0.264 81 H C 0.282 175.631 175.328 0.035 0.000 0.957 81 H CA 0.857 56.928 56.048 0.038 0.000 1.173 81 H CB -0.338 29.551 29.762 0.212 0.000 1.420 81 H HN 0.660 nan 8.280 nan 0.000 0.551 82 E N 0.107 120.300 120.200 -0.012 0.000 2.807 82 E HA -0.174 4.180 4.350 0.007 0.000 0.169 82 E C -1.139 175.524 176.600 0.105 0.000 1.548 82 E CA 0.293 56.684 56.400 -0.015 0.000 0.697 82 E CB -1.808 27.907 29.700 0.024 0.000 1.106 82 E HN 0.361 nan 8.360 nan 0.000 0.382 83 F N -1.403 118.578 119.950 0.053 0.000 2.626 83 F HA 0.704 5.235 4.527 0.007 0.000 0.311 83 F C -0.655 175.176 175.800 0.050 0.000 1.088 83 F CA -1.502 56.523 58.000 0.041 0.000 0.949 83 F CB 1.033 40.060 39.000 0.044 0.000 1.322 83 F HN -0.057 nan 8.300 nan 0.000 0.461 84 L N 2.389 123.798 121.223 0.310 0.000 2.421 84 L HA 0.528 4.872 4.340 0.007 0.000 0.263 84 L C -0.392 176.701 176.870 0.372 0.000 1.122 84 L CA -0.954 54.024 54.840 0.230 0.000 0.804 84 L CB 1.601 43.741 42.059 0.134 0.000 1.150 84 L HN 0.604 nan 8.230 nan 0.000 0.457 85 I N 1.918 122.672 120.570 0.306 0.000 2.339 85 I HA 0.227 4.401 4.170 0.007 0.000 0.290 85 I C -0.878 175.450 176.117 0.353 0.000 0.994 85 I CA -0.265 61.252 61.300 0.362 0.000 1.191 85 I CB 1.499 39.740 38.000 0.403 0.000 1.343 85 I HN 0.290 nan 8.210 nan 0.000 0.458 86 F N 7.088 127.118 119.950 0.133 0.000 2.403 86 F HA 0.458 4.989 4.527 0.006 0.000 0.355 86 F C -0.173 175.654 175.800 0.044 0.000 1.119 86 F CA -1.541 56.489 58.000 0.050 0.000 1.007 86 F CB 1.116 40.113 39.000 -0.005 0.000 1.194 86 F HN 0.394 nan 8.300 nan 0.000 0.443 87 E N 3.943 124.266 120.200 0.205 0.000 2.152 87 E HA 0.139 4.493 4.350 0.007 0.000 0.285 87 E C -0.928 175.526 176.600 -0.243 0.000 1.043 87 E CA -0.039 56.337 56.400 -0.040 0.000 0.839 87 E CB 0.582 30.287 29.700 0.007 0.000 1.069 87 E HN 0.493 nan 8.360 nan 0.000 0.399 88 D N 3.957 124.007 120.400 -0.582 0.000 2.713 88 D HA 0.071 4.715 4.640 0.007 0.000 0.229 88 D C 0.665 176.827 176.300 -0.230 0.000 1.136 88 D CA -0.133 53.520 54.000 -0.578 0.000 1.010 88 D CB 0.023 40.264 40.800 -0.932 0.000 1.084 88 D HN 0.367 nan 8.370 nan 0.000 0.495 89 R N 1.813 122.162 120.500 -0.253 0.000 2.200 89 R HA 0.093 4.437 4.340 0.007 0.000 0.208 89 R C 0.356 176.421 176.300 -0.392 0.000 1.033 89 R CA 0.469 56.328 56.100 -0.401 0.000 1.000 89 R CB -0.201 29.610 30.300 -0.815 0.000 0.906 89 R HN 0.113 nan 8.270 nan 0.000 0.462 90 K N 0.782 121.020 120.400 -0.271 0.000 3.419 90 K HA -0.190 4.134 4.320 0.007 0.000 0.272 90 K C -1.016 175.531 176.600 -0.090 0.000 0.973 90 K CA 0.455 56.639 56.287 -0.173 0.000 0.749 90 K CB -1.918 30.516 32.500 -0.109 0.000 1.403 90 K HN 0.102 nan 8.250 nan 0.000 0.456 91 F N 0.606 120.553 119.950 -0.006 0.000 2.629 91 F HA -0.014 4.516 4.527 0.005 0.000 0.377 91 F C 1.387 177.230 175.800 0.071 0.000 1.101 91 F CA 1.106 59.117 58.000 0.017 0.000 1.301 91 F CB 0.617 39.592 39.000 -0.043 0.000 1.062 91 F HN 0.377 nan 8.300 nan 0.000 0.583 92 A N 1.704 124.686 122.820 0.271 0.000 2.683 92 A HA 0.211 4.535 4.320 0.007 0.000 0.207 92 A C -0.485 177.187 177.584 0.147 0.000 0.945 92 A CA -0.421 51.747 52.037 0.218 0.000 1.233 92 A CB -0.295 18.856 19.000 0.251 0.000 1.227 92 A HN 0.608 nan 8.150 nan 0.000 0.470 93 D N 0.071 120.556 120.400 0.141 0.000 2.553 93 D HA 0.520 5.164 4.640 0.007 0.000 0.249 93 D C 0.495 176.837 176.300 0.070 0.000 1.062 93 D CA -0.380 53.679 54.000 0.099 0.000 1.085 93 D CB 1.634 42.499 40.800 0.109 0.000 1.350 93 D HN 0.466 nan 8.370 nan 0.000 0.575 94 I N -1.485 119.115 120.570 0.050 0.000 2.993 94 I HA 0.258 4.432 4.170 0.007 0.000 0.286 94 I C 1.461 177.590 176.117 0.022 0.000 1.215 94 I CA -0.220 61.099 61.300 0.031 0.000 1.393 94 I CB 0.487 38.502 38.000 0.025 0.000 1.371 94 I HN 0.387 nan 8.210 nan 0.000 0.602 95 G N 3.310 112.113 108.800 0.005 0.000 2.469 95 G HA2 -0.329 3.635 3.960 0.007 0.000 0.219 95 G HA3 -0.329 3.635 3.960 0.007 0.000 0.219 95 G C 1.339 176.231 174.900 -0.013 0.000 1.150 95 G CA 1.095 46.187 45.100 -0.014 0.000 0.763 95 G HN 0.938 nan 8.290 nan 0.000 0.561 96 N N -0.026 118.673 118.700 -0.001 0.000 2.223 96 N HA -0.107 4.637 4.740 0.007 0.000 0.185 96 N C 2.060 177.577 175.510 0.012 0.000 1.016 96 N CA 1.677 54.728 53.050 0.002 0.000 0.863 96 N CB -0.057 38.434 38.487 0.006 0.000 0.983 96 N HN 0.253 nan 8.380 nan 0.000 0.429 97 T N 0.782 115.351 114.554 0.025 0.000 2.809 97 T HA -0.068 4.286 4.350 0.007 0.000 0.260 97 T C 2.050 176.786 174.700 0.060 0.000 1.039 97 T CA 1.364 63.492 62.100 0.046 0.000 1.141 97 T CB -0.267 68.636 68.868 0.059 0.000 0.869 97 T HN 0.312 nan 8.240 nan 0.000 0.437 98 V N 2.230 122.171 119.914 0.043 0.000 2.594 98 V HA -0.173 3.951 4.120 0.007 0.000 0.253 98 V C 2.312 178.362 176.094 -0.072 0.000 1.069 98 V CA 1.832 64.140 62.300 0.013 0.000 1.082 98 V CB -1.027 30.757 31.823 -0.065 0.000 0.680 98 V HN 0.597 nan 8.190 nan 0.000 0.469 99 K N 1.441 121.815 120.400 -0.043 0.000 2.063 99 K HA -0.214 4.110 4.320 0.007 0.000 0.208 99 K C 2.117 178.729 176.600 0.020 0.000 1.048 99 K CA 2.015 58.287 56.287 -0.024 0.000 0.928 99 K CB -0.526 31.955 32.500 -0.032 0.000 0.713 99 K HN 0.486 nan 8.250 nan 0.000 0.442 100 K N 0.850 121.272 120.400 0.037 0.000 2.103 100 K HA -0.084 4.240 4.320 0.007 0.000 0.204 100 K C 2.351 179.020 176.600 0.116 0.000 1.052 100 K CA 1.514 57.836 56.287 0.057 0.000 0.945 100 K CB -0.049 32.480 32.500 0.049 0.000 0.722 100 K HN 0.291 nan 8.250 nan 0.000 0.443 101 Q N -0.445 119.460 119.800 0.175 0.000 2.224 101 Q HA -0.171 4.173 4.340 0.007 0.000 0.203 101 Q C 1.671 177.950 176.000 0.466 0.000 0.970 101 Q CA 1.156 57.149 55.803 0.316 0.000 0.865 101 Q CB -0.052 28.946 28.738 0.434 0.000 0.922 101 Q HN 0.329 nan 8.270 nan 0.000 0.445 102 Y N 0.941 121.309 120.300 0.113 0.000 2.269 102 Y HA -0.029 4.526 4.550 0.008 0.000 0.294 102 Y C 1.930 177.853 175.900 0.040 0.000 1.120 102 Y CA 1.197 59.320 58.100 0.038 0.000 1.159 102 Y CB 0.143 38.366 38.460 -0.395 0.000 1.024 102 Y HN 0.026 nan 8.280 nan 0.000 0.532 103 E N -0.511 119.693 120.200 0.006 0.000 2.140 103 E HA 0.146 4.500 4.350 0.007 0.000 0.191 103 E C 1.303 177.908 176.600 0.008 0.000 0.973 103 E CA 0.618 56.957 56.400 -0.100 0.000 0.829 103 E CB -0.103 29.535 29.700 -0.104 0.000 0.781 103 E HN 0.453 nan 8.360 nan 0.000 0.466 104 G N -0.686 108.153 108.800 0.065 0.000 3.039 104 G HA2 0.498 4.462 3.960 0.007 0.000 0.159 104 G HA3 0.498 4.462 3.960 0.007 0.000 0.159 104 G C 0.339 175.292 174.900 0.089 0.000 1.284 104 G CA -0.161 44.979 45.100 0.068 0.000 0.996 104 G HN 0.476 nan 8.290 nan 0.000 0.592 105 G N -0.578 108.252 108.800 0.050 0.000 2.633 105 G HA2 -0.188 3.776 3.960 0.007 0.000 0.263 105 G HA3 -0.188 3.776 3.960 0.007 0.000 0.263 105 G C 1.179 176.077 174.900 -0.004 0.000 1.310 105 G CA 0.972 46.073 45.100 0.002 0.000 0.914 105 G HN 1.592 nan 8.290 nan 0.000 0.569 106 I N -3.406 117.084 120.570 -0.133 0.000 2.617 106 I HA 0.214 4.388 4.170 0.007 0.000 0.256 106 I C 2.316 178.484 176.117 0.085 0.000 1.167 106 I CA 1.509 62.760 61.300 -0.082 0.000 1.469 106 I CB -0.321 37.562 38.000 -0.194 0.000 1.098 106 I HN 0.262 nan 8.210 nan 0.000 0.436 107 F N 1.733 121.742 119.950 0.099 0.000 2.416 107 F HA 0.201 4.732 4.527 0.006 0.000 0.296 107 F C 1.114 177.172 175.800 0.430 0.000 1.099 107 F CA -0.267 57.803 58.000 0.117 0.000 1.427 107 F CB -0.664 38.320 39.000 -0.026 0.000 1.079 107 F HN -0.009 nan 8.300 nan 0.000 0.536 108 K N 0.610 121.264 120.400 0.423 0.000 3.490 108 K HA -0.246 4.078 4.320 0.007 0.000 0.273 108 K C 1.008 177.701 176.600 0.155 0.000 0.916 108 K CA 0.084 56.540 56.287 0.281 0.000 0.718 108 K CB -1.740 30.932 32.500 0.286 0.000 1.477 108 K HN 0.351 nan 8.250 nan 0.000 0.452 109 I N 0.102 120.713 120.570 0.068 0.000 2.208 109 I HA -0.324 3.850 4.170 0.007 0.000 0.245 109 I C 2.472 178.203 176.117 -0.644 0.000 1.097 109 I CA 1.764 62.806 61.300 -0.430 0.000 1.363 109 I CB -0.232 37.757 38.000 -0.019 0.000 1.051 109 I HN 0.574 nan 8.210 nan 0.000 0.413 110 A N 0.474 123.064 122.820 -0.384 0.000 2.070 110 A HA -0.196 4.128 4.320 0.007 0.000 0.220 110 A C 2.437 179.848 177.584 -0.288 0.000 1.159 110 A CA 1.848 53.585 52.037 -0.500 0.000 0.656 110 A CB -0.696 17.759 19.000 -0.907 0.000 0.800 110 A HN 0.549 nan 8.150 nan 0.000 0.453 111 S N -0.892 114.685 115.700 -0.204 0.000 2.453 111 S HA -0.104 4.370 4.470 0.007 0.000 0.231 111 S C 1.548 176.213 174.600 0.109 0.000 1.005 111 S CA 0.972 59.168 58.200 -0.007 0.000 0.949 111 S CB -0.566 62.709 63.200 0.126 0.000 0.774 111 S HN 0.987 nan 8.310 nan 0.000 0.510 112 W N 0.063 121.428 121.300 0.107 0.000 2.661 112 W HA 0.654 5.318 4.660 0.007 0.000 0.288 112 W C 0.059 176.655 176.519 0.129 0.000 1.014 112 W CA -0.275 57.136 57.345 0.110 0.000 1.396 112 W CB -0.047 29.488 29.460 0.125 0.000 0.963 112 W HN 0.316 nan 8.180 nan 0.000 0.584 113 A N 2.766 125.455 122.820 -0.219 0.000 2.269 113 A HA 0.258 4.582 4.320 0.007 0.000 0.302 113 A C 0.988 178.615 177.584 0.072 0.000 1.266 113 A CA -0.124 51.875 52.037 -0.062 0.000 0.894 113 A CB 0.483 19.274 19.000 -0.349 0.000 1.147 113 A HN 0.125 nan 8.150 nan 0.000 0.537 114 D N 1.739 122.223 120.400 0.141 0.000 2.117 114 D HA -0.058 4.586 4.640 0.007 0.000 0.197 114 D C 0.310 176.654 176.300 0.073 0.000 0.987 114 D CA 1.502 55.568 54.000 0.110 0.000 0.829 114 D CB 0.129 40.990 40.800 0.102 0.000 0.961 114 D HN 0.501 nan 8.370 nan 0.000 0.460 115 L N 0.441 121.708 121.223 0.074 0.000 2.381 115 L HA 0.402 4.746 4.340 0.007 0.000 0.268 115 L C -0.202 176.739 176.870 0.117 0.000 0.997 115 L CA -0.910 53.909 54.840 -0.035 0.000 0.818 115 L CB 2.666 44.584 42.059 -0.236 0.000 1.310 115 L HN -0.208 nan 8.230 nan 0.000 0.416 116 V N -1.169 118.763 119.914 0.029 0.000 3.158 116 V HA 0.748 4.872 4.120 0.007 0.000 0.311 116 V C -1.173 174.957 176.094 0.059 0.000 1.181 116 V CA -0.746 61.655 62.300 0.169 0.000 1.054 116 V CB 2.060 33.983 31.823 0.168 0.000 1.085 116 V HN 0.890 nan 8.190 nan 0.000 0.446 117 N N 0.258 119.072 118.700 0.190 0.000 2.469 117 N HA 0.896 5.640 4.740 0.007 0.000 0.286 117 N C -0.797 174.758 175.510 0.075 0.000 1.275 117 N CA -0.275 52.814 53.050 0.066 0.000 0.790 117 N CB 2.103 40.672 38.487 0.137 0.000 1.446 117 N HN 1.504 nan 8.380 nan 0.000 0.501 118 A N -0.316 122.504 122.820 0.000 0.000 2.520 118 A HA 0.483 4.807 4.320 0.007 0.000 0.298 118 A C -1.300 176.278 177.584 -0.009 0.000 1.051 118 A CA -0.715 51.349 52.037 0.046 0.000 0.690 118 A CB 0.900 19.941 19.000 0.069 0.000 1.281 118 A HN 0.728 nan 8.150 nan 0.000 0.402 119 H N 1.124 120.260 119.070 0.111 0.000 2.615 119 H HA 0.280 4.840 4.556 0.007 0.000 0.363 119 H C 1.370 176.750 175.328 0.086 0.000 1.148 119 H CA 0.907 57.031 56.048 0.127 0.000 1.401 119 H CB 1.771 31.616 29.762 0.138 0.000 1.461 119 H HN 0.645 nan 8.280 nan 0.000 0.588 120 V N 0.750 120.795 119.914 0.217 0.000 3.650 120 V HA -0.001 4.123 4.120 0.007 0.000 0.271 120 V C 2.025 178.095 176.094 -0.041 0.000 1.281 120 V CA 0.330 62.638 62.300 0.013 0.000 1.120 120 V CB -0.387 31.367 31.823 -0.115 0.000 0.856 120 V HN 0.455 nan 8.190 nan 0.000 0.443 121 V N 2.262 122.226 119.914 0.083 0.000 2.453 121 V HA -0.108 4.016 4.120 0.007 0.000 0.252 121 V C 0.423 176.541 176.094 0.041 0.000 1.068 121 V CA 2.880 65.232 62.300 0.088 0.000 1.070 121 V CB -0.995 30.942 31.823 0.189 0.000 0.664 121 V HN 0.616 nan 8.190 nan 0.000 0.461 122 P HA 0.260 nan 4.420 nan 0.000 0.237 122 P C 0.605 177.909 177.300 0.007 0.000 1.178 122 P CA 1.188 64.306 63.100 0.030 0.000 0.766 122 P CB -0.363 31.362 31.700 0.042 0.000 0.876 123 G N -0.164 108.627 108.800 -0.014 0.000 2.757 123 G HA2 -0.175 3.789 3.960 0.007 0.000 0.638 123 G HA3 -0.175 3.789 3.960 0.007 0.000 0.638 123 G C 0.884 175.767 174.900 -0.029 0.000 1.344 123 G CA -0.093 44.993 45.100 -0.023 0.000 0.855 123 G HN 0.169 nan 8.290 nan 0.000 0.537 124 S N -0.679 115.008 115.700 -0.022 0.000 2.507 124 S HA 0.135 4.609 4.470 0.007 0.000 0.235 124 S C 2.509 177.064 174.600 -0.075 0.000 0.988 124 S CA 1.580 59.745 58.200 -0.058 0.000 0.944 124 S CB -0.229 63.001 63.200 0.050 0.000 0.762 124 S HN 2.202 nan 8.310 nan 0.000 0.526 125 G N 1.371 110.155 108.800 -0.026 0.000 2.462 125 G HA2 -0.171 3.793 3.960 0.007 0.000 0.220 125 G HA3 -0.171 3.793 3.960 0.007 0.000 0.220 125 G C 1.378 176.252 174.900 -0.043 0.000 1.121 125 G CA 0.784 45.870 45.100 -0.023 0.000 0.758 125 G HN 0.488 nan 8.290 nan 0.000 0.559 126 V N 0.367 120.256 119.914 -0.042 0.000 2.343 126 V HA -0.162 3.962 4.120 0.007 0.000 0.247 126 V C 2.928 178.976 176.094 -0.077 0.000 1.051 126 V CA 2.045 64.323 62.300 -0.036 0.000 1.036 126 V CB -0.132 31.697 31.823 0.009 0.000 0.654 126 V HN 0.227 nan 8.190 nan 0.000 0.451 127 V N -0.155 119.682 119.914 -0.128 0.000 2.379 127 V HA -0.178 3.946 4.120 0.007 0.000 0.245 127 V C 2.476 178.495 176.094 -0.125 0.000 1.044 127 V CA 2.090 64.302 62.300 -0.146 0.000 1.036 127 V CB -0.746 30.845 31.823 -0.386 0.000 0.664 127 V HN 0.515 nan 8.190 nan 0.000 0.453 128 K N 0.597 120.922 120.400 -0.126 0.000 2.057 128 K HA -0.109 4.215 4.320 0.007 0.000 0.207 128 K C 2.277 178.827 176.600 -0.084 0.000 1.049 128 K CA 1.528 57.785 56.287 -0.050 0.000 0.931 128 K CB -0.638 31.867 32.500 0.008 0.000 0.714 128 K HN 0.545 nan 8.250 nan 0.000 0.440 129 G N 1.740 110.490 108.800 -0.083 0.000 2.421 129 G HA2 -0.222 3.742 3.960 0.007 0.000 0.216 129 G HA3 -0.222 3.742 3.960 0.007 0.000 0.216 129 G C 1.540 176.363 174.900 -0.129 0.000 1.171 129 G CA 0.516 45.563 45.100 -0.089 0.000 0.775 129 G HN 0.083 nan 8.290 nan 0.000 0.543 130 L N -0.157 120.965 121.223 -0.169 0.000 2.046 130 L HA -0.145 4.199 4.340 0.007 0.000 0.208 130 L C 3.139 179.795 176.870 -0.357 0.000 1.077 130 L CA 1.211 55.927 54.840 -0.206 0.000 0.747 130 L CB -0.493 41.432 42.059 -0.223 0.000 0.896 130 L HN 0.287 nan 8.230 nan 0.000 0.432 131 Q N -0.152 119.304 119.800 -0.573 0.000 2.135 131 Q HA -0.236 4.108 4.340 0.007 0.000 0.204 131 Q C 2.085 177.808 176.000 -0.462 0.000 0.981 131 Q CA 1.478 56.758 55.803 -0.872 0.000 0.856 131 Q CB -0.071 28.412 28.738 -0.426 0.000 0.902 131 Q HN 0.550 nan 8.270 nan 0.000 0.425 132 E N -0.348 119.697 120.200 -0.257 0.000 2.160 132 E HA -0.171 4.183 4.350 0.007 0.000 0.195 132 E C 1.921 178.427 176.600 -0.157 0.000 0.991 132 E CA 1.323 57.627 56.400 -0.161 0.000 0.810 132 E CB 0.130 29.768 29.700 -0.103 0.000 0.742 132 E HN 0.203 nan 8.360 nan 0.000 0.466 133 V N 0.024 119.839 119.914 -0.165 0.000 2.575 133 V HA -0.007 4.117 4.120 0.007 0.000 0.242 133 V C 2.256 178.225 176.094 -0.210 0.000 1.045 133 V CA 1.552 63.743 62.300 -0.183 0.000 1.065 133 V CB -0.162 31.532 31.823 -0.215 0.000 0.717 133 V HN 0.314 nan 8.190 nan 0.000 0.467 134 G N -0.230 108.460 108.800 -0.184 0.000 2.403 134 G HA2 -0.107 3.857 3.960 0.007 0.000 0.216 134 G HA3 -0.107 3.857 3.960 0.007 0.000 0.216 134 G C 1.579 176.430 174.900 -0.081 0.000 1.154 134 G CA 0.519 45.590 45.100 -0.049 0.000 0.784 134 G HN 0.394 nan 8.290 nan 0.000 0.538 135 L N 0.857 121.923 121.223 -0.262 0.000 1.994 135 L HA -0.052 4.292 4.340 0.007 0.000 0.208 135 L C 0.130 176.933 176.870 -0.111 0.000 1.071 135 L CA 1.280 56.034 54.840 -0.143 0.000 0.745 135 L CB -1.145 40.813 42.059 -0.169 0.000 0.892 135 L HN 0.168 nan 8.230 nan 0.000 0.431 136 P HA -0.146 nan 4.420 nan 0.000 0.220 136 P C 1.505 178.872 177.300 0.111 0.000 1.148 136 P CA 1.341 64.438 63.100 -0.006 0.000 0.803 136 P CB 0.071 31.754 31.700 -0.028 0.000 0.782 137 L N -2.675 118.589 121.223 0.068 0.000 2.629 137 L HA 0.136 4.480 4.340 0.007 0.000 0.230 137 L C 0.048 177.063 176.870 0.241 0.000 1.151 137 L CA -0.000 54.909 54.840 0.115 0.000 0.924 137 L CB -1.139 40.912 42.059 -0.013 0.000 1.137 137 L HN 0.103 nan 8.230 nan 0.000 0.457 138 H N -0.713 118.396 119.070 0.065 0.000 2.862 138 H HA -0.131 4.430 4.556 0.007 0.000 0.290 138 H C 0.257 175.697 175.328 0.187 0.000 1.211 138 H CA 0.219 56.331 56.048 0.108 0.000 1.140 138 H CB -1.147 28.646 29.762 0.053 0.000 1.341 138 H HN 0.194 nan 8.280 nan 0.000 0.392 139 R N -0.029 120.658 120.500 0.312 0.000 2.607 139 R HA 0.783 5.127 4.340 0.007 0.000 0.261 139 R C 1.101 177.580 176.300 0.298 0.000 1.051 139 R CA -0.044 56.245 56.100 0.316 0.000 1.110 139 R CB 0.964 31.491 30.300 0.379 0.000 1.158 139 R HN 0.290 nan 8.270 nan 0.000 0.543 140 G N -1.131 107.658 108.800 -0.019 0.000 2.537 140 G HA2 0.533 4.497 3.960 0.007 0.000 0.308 140 G HA3 0.533 4.497 3.960 0.007 0.000 0.308 140 G C -1.334 173.135 174.900 -0.718 0.000 1.237 140 G CA -0.321 44.469 45.100 -0.517 0.000 0.968 140 G HN 0.572 nan 8.290 nan 0.000 0.481 141 C N 0.382 119.057 119.300 -1.042 0.000 2.797 141 C HA 0.807 5.271 4.460 0.007 0.000 0.306 141 C C -0.781 173.843 174.990 -0.610 0.000 1.207 141 C CA -0.730 57.778 59.018 -0.850 0.000 1.507 141 C CB 0.394 27.406 27.740 -1.213 0.000 2.028 141 C HN 0.643 nan 8.230 nan 0.000 0.475 142 L N 5.088 126.034 121.223 -0.462 0.000 2.322 142 L HA 0.597 4.941 4.340 0.007 0.000 0.281 142 L C -0.517 176.204 176.870 -0.248 0.000 1.014 142 L CA -0.456 54.148 54.840 -0.394 0.000 0.815 142 L CB 1.361 43.169 42.059 -0.419 0.000 1.247 142 L HN 0.497 nan 8.230 nan 0.000 0.421 143 L N 4.079 125.170 121.223 -0.220 0.000 2.307 143 L HA 0.477 4.821 4.340 0.007 0.000 0.282 143 L C -0.207 176.731 176.870 0.113 0.000 1.051 143 L CA -0.614 54.201 54.840 -0.041 0.000 0.804 143 L CB 1.875 43.933 42.059 -0.001 0.000 1.197 143 L HN 0.497 nan 8.230 nan 0.000 0.431 144 I N 2.760 123.393 120.570 0.105 0.000 2.294 144 I HA 0.105 4.279 4.170 0.007 0.000 0.295 144 I C 1.027 177.306 176.117 0.270 0.000 1.098 144 I CA 0.174 61.564 61.300 0.150 0.000 1.277 144 I CB 1.243 39.253 38.000 0.016 0.000 1.434 144 I HN 0.784 nan 8.210 nan 0.000 0.498 145 A N 5.545 128.519 122.820 0.256 0.000 2.044 145 A HA 0.214 4.538 4.320 0.007 0.000 0.213 145 A C 0.700 178.393 177.584 0.182 0.000 1.169 145 A CA 0.677 52.839 52.037 0.209 0.000 0.724 145 A CB 0.215 19.244 19.000 0.050 0.000 0.840 145 A HN 0.679 nan 8.150 nan 0.000 0.463 146 E N -1.384 118.901 120.200 0.142 0.000 2.390 146 E HA 0.615 4.969 4.350 0.007 0.000 0.277 146 E C -1.421 175.229 176.600 0.084 0.000 0.939 146 E CA -0.523 55.928 56.400 0.086 0.000 0.769 146 E CB 1.932 31.661 29.700 0.049 0.000 1.251 146 E HN 0.251 nan 8.360 nan 0.000 0.450 147 M N 0.794 120.421 119.600 0.045 0.000 2.662 147 M HA 0.234 4.718 4.480 0.007 0.000 0.310 147 M C 0.708 177.015 176.300 0.011 0.000 1.204 147 M CA -0.604 54.720 55.300 0.041 0.000 0.891 147 M CB 2.044 34.669 32.600 0.041 0.000 1.732 147 M HN 0.634 nan 8.290 nan 0.000 0.467 148 S N -1.012 114.691 115.700 0.004 0.000 2.562 148 S HA 0.060 4.534 4.470 0.007 0.000 0.221 148 S C 0.565 175.130 174.600 -0.058 0.000 0.975 148 S CA -0.182 58.004 58.200 -0.023 0.000 0.918 148 S CB -0.439 62.743 63.200 -0.030 0.000 0.772 148 S HN 0.704 nan 8.310 nan 0.000 0.531 149 S N 1.404 117.073 115.700 -0.051 0.000 2.616 149 S HA 0.474 4.948 4.470 0.007 0.000 0.277 149 S C -0.086 174.478 174.600 -0.060 0.000 1.234 149 S CA -0.684 57.476 58.200 -0.067 0.000 1.028 149 S CB 0.694 63.861 63.200 -0.054 0.000 0.988 149 S HN 0.201 nan 8.310 nan 0.000 0.522 150 T N 1.997 116.513 114.554 -0.063 0.000 2.902 150 T HA 0.468 4.822 4.350 0.007 0.000 0.301 150 T C 1.457 176.127 174.700 -0.050 0.000 1.012 150 T CA 0.858 62.926 62.100 -0.052 0.000 1.151 150 T CB 0.058 68.897 68.868 -0.049 0.000 0.946 150 T HN 1.516 nan 8.240 nan 0.000 0.542 151 G N 2.756 111.527 108.800 -0.048 0.000 2.176 151 G HA2 -0.290 3.674 3.960 0.007 0.000 0.253 151 G HA3 -0.290 3.674 3.960 0.007 0.000 0.253 151 G C 0.453 175.312 174.900 -0.067 0.000 0.979 151 G CA 0.210 45.279 45.100 -0.052 0.000 0.641 151 G HN 1.022 nan 8.290 nan 0.000 0.530 152 S N -0.366 115.291 115.700 -0.071 0.000 2.593 152 S HA 0.241 4.715 4.470 0.007 0.000 0.300 152 S C 1.607 176.131 174.600 -0.128 0.000 1.267 152 S CA 0.451 58.594 58.200 -0.095 0.000 1.065 152 S CB 0.186 63.340 63.200 -0.075 0.000 0.807 152 S HN 0.583 nan 8.310 nan 0.000 0.499 153 L N 3.880 124.984 121.223 -0.199 0.000 2.607 153 L HA 0.286 4.630 4.340 0.007 0.000 0.228 153 L C 1.340 177.947 176.870 -0.438 0.000 1.123 153 L CA -0.049 54.640 54.840 -0.252 0.000 0.890 153 L CB -0.327 41.587 42.059 -0.242 0.000 1.103 153 L HN 0.743 nan 8.230 nan 0.000 0.468 154 A N 1.271 123.830 122.820 -0.435 0.000 3.056 154 A HA 0.453 4.777 4.320 0.007 0.000 0.274 154 A C 0.475 178.005 177.584 -0.090 0.000 1.661 154 A CA -0.055 51.706 52.037 -0.460 0.000 1.363 154 A CB -0.815 18.047 19.000 -0.230 0.000 1.139 154 A HN 0.319 nan 8.150 nan 0.000 0.598 155 T N -3.089 111.441 114.554 -0.041 0.000 2.841 155 T HA 0.746 5.100 4.350 0.007 0.000 0.296 155 T C 0.843 175.581 174.700 0.063 0.000 1.166 155 T CA 0.197 62.305 62.100 0.013 0.000 1.007 155 T CB 1.160 70.015 68.868 -0.021 0.000 1.253 155 T HN 1.973 nan 8.240 nan 0.000 0.511 156 G N 1.717 110.540 108.800 0.038 0.000 2.685 156 G HA2 -0.359 3.605 3.960 0.007 0.000 0.329 156 G HA3 -0.359 3.605 3.960 0.007 0.000 0.329 156 G C 0.590 175.524 174.900 0.056 0.000 1.271 156 G CA 1.008 46.130 45.100 0.037 0.000 1.003 156 G HN 0.845 nan 8.290 nan 0.000 0.549 157 D N -0.605 119.832 120.400 0.061 0.000 2.218 157 D HA -0.024 4.620 4.640 0.007 0.000 0.204 157 D C 1.853 178.200 176.300 0.077 0.000 0.976 157 D CA 1.610 55.641 54.000 0.052 0.000 0.853 157 D CB -0.217 40.608 40.800 0.041 0.000 0.939 157 D HN 0.488 nan 8.370 nan 0.000 0.481 158 Y N 1.534 121.832 120.300 -0.003 0.000 2.145 158 Y HA -0.248 4.299 4.550 -0.005 0.000 0.286 158 Y C 2.359 178.262 175.900 0.004 0.000 1.145 158 Y CA 1.880 59.984 58.100 0.005 0.000 1.148 158 Y CB -0.246 38.218 38.460 0.007 0.000 0.981 158 Y HN -0.113 nan 8.280 nan 0.000 0.507 159 T N 0.625 115.327 114.554 0.247 0.000 2.720 159 T HA -0.188 4.166 4.350 0.007 0.000 0.268 159 T C 1.839 176.537 174.700 -0.004 0.000 1.037 159 T CA 1.754 63.925 62.100 0.119 0.000 1.144 159 T CB -0.254 68.650 68.868 0.061 0.000 0.864 159 T HN 0.333 nan 8.240 nan 0.000 0.444 160 R N 0.812 121.307 120.500 -0.009 0.000 2.096 160 R HA 0.040 4.384 4.340 0.007 0.000 0.235 160 R C 2.814 179.086 176.300 -0.047 0.000 1.127 160 R CA 1.195 57.272 56.100 -0.039 0.000 0.968 160 R CB -0.435 29.852 30.300 -0.023 0.000 0.861 160 R HN 0.371 nan 8.270 nan 0.000 0.440 161 A N 1.194 123.977 122.820 -0.062 0.000 1.933 161 A HA -0.110 4.214 4.320 0.007 0.000 0.218 161 A C 2.357 179.894 177.584 -0.078 0.000 1.175 161 A CA 1.624 53.608 52.037 -0.088 0.000 0.628 161 A CB -0.560 18.347 19.000 -0.154 0.000 0.814 161 A HN 0.395 nan 8.150 nan 0.000 0.444 162 A N -0.512 122.258 122.820 -0.082 0.000 1.902 162 A HA -0.020 4.304 4.320 0.007 0.000 0.217 162 A C 2.232 179.890 177.584 0.123 0.000 1.181 162 A CA 1.859 53.907 52.037 0.019 0.000 0.623 162 A CB -0.916 18.132 19.000 0.080 0.000 0.818 162 A HN 0.392 nan 8.150 nan 0.000 0.443 163 V N -0.031 119.892 119.914 0.015 0.000 2.307 163 V HA -0.244 3.880 4.120 0.007 0.000 0.245 163 V C 2.645 178.752 176.094 0.022 0.000 1.045 163 V CA 2.254 64.550 62.300 -0.007 0.000 1.024 163 V CB -0.814 30.894 31.823 -0.192 0.000 0.651 163 V HN 0.679 nan 8.190 nan 0.000 0.449 164 R N -0.335 120.165 120.500 0.001 0.000 2.081 164 R HA -0.188 4.156 4.340 0.007 0.000 0.235 164 R C 2.361 178.694 176.300 0.055 0.000 1.131 164 R CA 2.121 58.229 56.100 0.012 0.000 0.960 164 R CB -0.295 30.008 30.300 0.004 0.000 0.856 164 R HN 0.475 nan 8.270 nan 0.000 0.436 165 M N -0.037 119.606 119.600 0.072 0.000 2.159 165 M HA -0.139 4.345 4.480 0.007 0.000 0.263 165 M C 2.129 178.548 176.300 0.198 0.000 1.063 165 M CA 1.925 57.310 55.300 0.142 0.000 1.110 165 M CB -0.082 32.548 32.600 0.051 0.000 1.374 165 M HN 0.346 nan 8.290 nan 0.000 0.411 166 A N 0.247 123.120 122.820 0.088 0.000 1.877 166 A HA -0.209 4.115 4.320 0.007 0.000 0.216 166 A C 1.818 179.428 177.584 0.043 0.000 1.186 166 A CA 2.002 54.032 52.037 -0.012 0.000 0.620 166 A CB -0.851 17.989 19.000 -0.267 0.000 0.822 166 A HN 0.651 nan 8.150 nan 0.000 0.443 167 E N -0.362 119.812 120.200 -0.044 0.000 2.204 167 E HA -0.169 4.185 4.350 0.007 0.000 0.195 167 E C 1.601 178.266 176.600 0.109 0.000 0.990 167 E CA 1.200 57.621 56.400 0.035 0.000 0.821 167 E CB -0.109 29.574 29.700 -0.028 0.000 0.750 167 E HN 0.738 nan 8.360 nan 0.000 0.477 168 E N -0.426 119.818 120.200 0.073 0.000 2.489 168 E HA -0.021 4.333 4.350 0.007 0.000 0.193 168 E C 0.022 176.446 176.600 -0.293 0.000 1.057 168 E CA 0.286 56.646 56.400 -0.067 0.000 0.866 168 E CB 0.291 29.941 29.700 -0.083 0.000 0.916 168 E HN 0.312 nan 8.360 nan 0.000 0.500 169 H N -1.149 117.977 119.070 0.094 0.000 2.676 169 H HA 0.101 4.660 4.556 0.005 0.000 0.238 169 H C 1.007 176.425 175.328 0.149 0.000 1.276 169 H CA -0.130 55.985 56.048 0.112 0.000 0.983 169 H CB 0.546 30.373 29.762 0.109 0.000 2.000 169 H HN 0.027 nan 8.280 nan 0.000 0.584 170 S N -0.643 115.187 115.700 0.216 0.000 2.515 170 S HA -0.111 4.363 4.470 0.007 0.000 0.231 170 S C 1.554 176.252 174.600 0.163 0.000 0.987 170 S CA 0.610 58.935 58.200 0.208 0.000 0.936 170 S CB 0.176 63.499 63.200 0.205 0.000 0.766 170 S HN 0.492 nan 8.310 nan 0.000 0.528 171 E N -0.435 119.874 120.200 0.182 0.000 2.268 171 E HA -0.024 4.330 4.350 0.007 0.000 0.195 171 E C 1.149 177.984 176.600 0.391 0.000 0.995 171 E CA 0.929 57.453 56.400 0.207 0.000 0.836 171 E CB -0.061 29.714 29.700 0.124 0.000 0.763 171 E HN 0.730 nan 8.360 nan 0.000 0.491 172 F N -0.333 119.687 119.950 0.117 0.000 2.671 172 F HA 0.145 4.676 4.527 0.006 0.000 0.303 172 F C 0.335 176.035 175.800 -0.166 0.000 0.935 172 F CA -0.076 57.929 58.000 0.008 0.000 1.136 172 F CB 0.703 39.718 39.000 0.024 0.000 0.929 172 F HN -0.388 nan 8.300 nan 0.000 0.659 173 V N 3.453 123.270 119.914 -0.163 0.000 2.488 173 V HA 0.184 4.308 4.120 0.007 0.000 0.277 173 V C 1.111 177.049 176.094 -0.260 0.000 1.046 173 V CA 0.399 62.512 62.300 -0.312 0.000 0.986 173 V CB 0.920 32.672 31.823 -0.118 0.000 0.989 173 V HN 0.225 nan 8.190 nan 0.000 0.475 174 V N 1.923 121.581 119.914 -0.426 0.000 3.528 174 V HA 0.820 4.944 4.120 0.007 0.000 0.294 174 V C 0.639 176.557 176.094 -0.293 0.000 1.404 174 V CA 0.861 62.914 62.300 -0.413 0.000 1.065 174 V CB -0.083 31.446 31.823 -0.489 0.000 0.904 174 V HN 1.069 nan 8.190 nan 0.000 0.435 175 G N -0.089 108.492 108.800 -0.365 0.000 2.336 175 G HA2 0.452 4.416 3.960 0.007 0.000 0.286 175 G HA3 0.452 4.416 3.960 0.007 0.000 0.286 175 G C -1.850 172.502 174.900 -0.914 0.000 1.269 175 G CA -0.556 44.214 45.100 -0.549 0.000 0.873 175 G HN 0.152 nan 8.290 nan 0.000 0.494 176 F N -0.271 119.591 119.950 -0.145 0.000 2.588 176 F HA 0.683 5.215 4.527 0.010 0.000 0.314 176 F C -0.029 175.748 175.800 -0.039 0.000 1.069 176 F CA -1.097 56.856 58.000 -0.080 0.000 0.931 176 F CB 2.013 41.003 39.000 -0.017 0.000 1.260 176 F HN 0.171 nan 8.300 nan 0.000 0.465 177 I N 2.467 123.146 120.570 0.181 0.000 2.325 177 I HA 0.458 4.632 4.170 0.007 0.000 0.291 177 I C 0.094 176.334 176.117 0.205 0.000 1.019 177 I CA -0.124 61.276 61.300 0.167 0.000 1.302 177 I CB 0.251 38.328 38.000 0.129 0.000 1.401 177 I HN 0.697 nan 8.210 nan 0.000 0.485 178 S N 3.089 118.902 115.700 0.189 0.000 2.615 178 S HA 0.629 5.103 4.470 0.007 0.000 0.269 178 S C 0.352 175.014 174.600 0.105 0.000 1.161 178 S CA -0.236 58.050 58.200 0.143 0.000 0.817 178 S CB 1.417 64.710 63.200 0.155 0.000 1.131 178 S HN 0.625 nan 8.310 nan 0.000 0.467 179 G N -0.172 108.664 108.800 0.059 0.000 2.838 179 G HA2 0.499 4.463 3.960 0.007 0.000 0.210 179 G HA3 0.499 4.463 3.960 0.007 0.000 0.210 179 G C 0.108 175.022 174.900 0.023 0.000 1.153 179 G CA 0.252 45.378 45.100 0.044 0.000 0.778 179 G HN 0.858 nan 8.290 nan 0.000 0.539 180 S N -1.681 114.014 115.700 -0.009 0.000 2.643 180 S HA 0.444 4.918 4.470 0.007 0.000 0.270 180 S C -0.741 173.731 174.600 -0.212 0.000 1.166 180 S CA -0.902 57.254 58.200 -0.073 0.000 0.815 180 S CB 1.877 65.034 63.200 -0.072 0.000 1.139 180 S HN 0.292 nan 8.310 nan 0.000 0.472 181 R N 1.272 121.562 120.500 -0.351 0.000 2.502 181 R HA 0.209 4.553 4.340 0.007 0.000 0.292 181 R C 0.700 176.743 176.300 -0.429 0.000 0.998 181 R CA 0.296 55.951 56.100 -0.741 0.000 1.056 181 R CB 0.029 30.069 30.300 -0.434 0.000 0.939 181 R HN 0.580 nan 8.270 nan 0.000 0.411 182 V N 0.061 119.753 119.914 -0.370 0.000 3.612 182 V HA 0.232 4.356 4.120 0.007 0.000 0.268 182 V C 0.367 176.353 176.094 -0.180 0.000 1.365 182 V CA 0.230 62.393 62.300 -0.229 0.000 1.044 182 V CB 0.869 32.491 31.823 -0.336 0.000 0.820 182 V HN 0.513 nan 8.190 nan 0.000 0.444 183 S N 0.194 115.913 115.700 0.032 0.000 2.503 183 S HA 0.625 5.099 4.470 0.007 0.000 0.301 183 S C 0.412 175.107 174.600 0.158 0.000 1.087 183 S CA -0.665 57.569 58.200 0.057 0.000 1.042 183 S CB 1.721 64.981 63.200 0.101 0.000 1.043 183 S HN 0.200 nan 8.310 nan 0.000 0.489 184 M N 2.608 122.269 119.600 0.101 0.000 2.495 184 M HA 0.209 4.693 4.480 0.007 0.000 0.237 184 M C -0.008 176.386 176.300 0.156 0.000 1.131 184 M CA 0.517 55.881 55.300 0.107 0.000 1.032 184 M CB -0.928 31.707 32.600 0.058 0.000 1.513 184 M HN 0.513 nan 8.290 nan 0.000 0.488 185 K N 2.126 122.659 120.400 0.221 0.000 2.285 185 K HA 0.167 4.491 4.320 0.007 0.000 0.286 185 K C -1.613 175.180 176.600 0.320 0.000 1.072 185 K CA -1.375 55.079 56.287 0.277 0.000 0.913 185 K CB 1.147 33.882 32.500 0.391 0.000 1.067 185 K HN -0.081 nan 8.250 nan 0.000 0.479 186 P HA -0.168 nan 4.420 nan 0.000 0.237 186 P C 0.567 177.951 177.300 0.140 0.000 1.178 186 P CA 0.902 64.115 63.100 0.187 0.000 0.766 186 P CB 0.277 32.056 31.700 0.132 0.000 0.876 187 E N -0.131 120.117 120.200 0.081 0.000 2.418 187 E HA -0.091 4.263 4.350 0.007 0.000 0.197 187 E C -0.082 176.339 176.600 -0.298 0.000 1.026 187 E CA 0.318 56.643 56.400 -0.125 0.000 0.862 187 E CB -0.575 28.980 29.700 -0.241 0.000 0.799 187 E HN 0.233 nan 8.360 nan 0.000 0.518 188 F N 1.133 121.086 119.950 0.005 0.000 2.404 188 F HA 0.371 4.905 4.527 0.011 0.000 0.339 188 F C 0.543 176.259 175.800 -0.140 0.000 1.105 188 F CA -1.000 56.938 58.000 -0.104 0.000 1.087 188 F CB 1.131 40.092 39.000 -0.066 0.000 1.143 188 F HN -0.227 nan 8.300 nan 0.000 0.491 189 L N 3.229 124.415 121.223 -0.061 0.000 2.350 189 L HA 0.359 4.703 4.340 0.007 0.000 0.275 189 L C -0.748 176.029 176.870 -0.155 0.000 1.099 189 L CA -0.489 54.309 54.840 -0.070 0.000 0.808 189 L CB 0.611 42.603 42.059 -0.112 0.000 1.149 189 L HN 0.568 nan 8.230 nan 0.000 0.442 190 H N 2.928 122.103 119.070 0.175 0.000 2.587 190 H HA 0.544 5.103 4.556 0.006 0.000 0.325 190 H C -1.085 174.309 175.328 0.110 0.000 1.012 190 H CA -0.503 55.654 56.048 0.183 0.000 1.213 190 H CB 1.291 31.159 29.762 0.177 0.000 1.431 190 H HN 0.251 nan 8.280 nan 0.000 0.492 191 L N 3.139 124.472 121.223 0.183 0.000 2.333 191 L HA 0.451 4.795 4.340 0.007 0.000 0.280 191 L C -0.087 176.871 176.870 0.146 0.000 1.004 191 L CA -0.234 54.680 54.840 0.124 0.000 0.820 191 L CB 1.930 44.022 42.059 0.055 0.000 1.247 191 L HN 0.627 nan 8.230 nan 0.000 0.416 192 T N 4.512 119.146 114.554 0.133 0.000 2.833 192 T HA 0.523 4.877 4.350 0.007 0.000 0.297 192 T C -2.586 172.180 174.700 0.110 0.000 1.015 192 T CA -1.054 61.119 62.100 0.122 0.000 0.963 192 T CB 1.829 70.766 68.868 0.115 0.000 0.955 192 T HN 0.295 nan 8.240 nan 0.000 0.449 193 P HA 0.497 nan 4.420 nan 0.000 0.301 193 P C 0.411 177.774 177.300 0.105 0.000 1.309 193 P CA -0.240 62.918 63.100 0.096 0.000 0.782 193 P CB 0.597 32.347 31.700 0.084 0.000 1.282 194 G N -1.793 107.086 108.800 0.132 0.000 2.289 194 G HA2 -0.082 3.882 3.960 0.007 0.000 0.280 194 G HA3 -0.082 3.882 3.960 0.007 0.000 0.280 194 G C -0.539 174.564 174.900 0.339 0.000 1.089 194 G CA -0.182 45.010 45.100 0.155 0.000 0.939 194 G HN 0.464 nan 8.290 nan 0.000 0.499 195 V N 0.590 120.721 119.914 0.362 0.000 2.531 195 V HA 0.732 4.856 4.120 0.007 0.000 0.301 195 V C 0.142 176.283 176.094 0.079 0.000 1.034 195 V CA -0.532 61.906 62.300 0.229 0.000 0.865 195 V CB 1.831 33.738 31.823 0.139 0.000 0.995 195 V HN 0.557 nan 8.190 nan 0.000 0.424 196 Q N 2.559 122.411 119.800 0.085 0.000 2.462 196 Q HA 0.507 4.851 4.340 0.007 0.000 0.285 196 Q C 0.317 176.415 176.000 0.164 0.000 1.035 196 Q CA -0.859 54.970 55.803 0.044 0.000 0.799 196 Q CB 3.048 31.535 28.738 -0.417 0.000 1.452 196 Q HN 0.541 nan 8.270 nan 0.000 0.404 197 L N 0.133 121.440 121.223 0.139 0.000 2.093 197 L HA -0.048 4.296 4.340 0.007 0.000 0.208 197 L C 0.555 177.425 176.870 -0.001 0.000 1.085 197 L CA 1.198 56.023 54.840 -0.024 0.000 0.755 197 L CB -0.022 41.921 42.059 -0.194 0.000 0.904 197 L HN 0.490 nan 8.230 nan 0.000 0.435 198 E N 0.347 120.548 120.200 0.001 0.000 2.248 198 E HA 0.403 4.757 4.350 0.007 0.000 0.272 198 E C -0.275 176.352 176.600 0.044 0.000 1.008 198 E CA -0.338 56.069 56.400 0.011 0.000 0.856 198 E CB 1.501 31.201 29.700 0.001 0.000 1.120 198 E HN 0.067 nan 8.360 nan 0.000 0.397 199 A N 1.096 123.949 122.820 0.055 0.000 2.483 199 A HA 0.528 4.852 4.320 0.007 0.000 0.238 199 A C 0.677 178.326 177.584 0.109 0.000 1.070 199 A CA 0.967 53.054 52.037 0.084 0.000 0.770 199 A CB 0.114 19.150 19.000 0.059 0.000 1.008 199 A HN 0.683 nan 8.150 nan 0.000 0.497 200 G N -0.528 108.370 108.800 0.164 0.000 2.356 200 G HA2 0.607 4.571 3.960 0.007 0.000 0.266 200 G HA3 0.607 4.571 3.960 0.007 0.000 0.266 200 G C -0.272 174.782 174.900 0.258 0.000 1.312 200 G CA 0.128 45.337 45.100 0.183 0.000 0.922 200 G HN 2.200 nan 8.290 nan 0.000 0.480 201 G N -0.994 107.950 108.800 0.240 0.000 2.561 201 G HA2 0.743 4.707 3.960 0.007 0.000 0.310 201 G HA3 0.743 4.707 3.960 0.007 0.000 0.310 201 G C -1.605 173.362 174.900 0.112 0.000 1.292 201 G CA 0.908 46.032 45.100 0.041 0.000 0.811 201 G HN 1.417 nan 8.290 nan 0.000 0.482 202 D N -1.995 118.400 120.400 -0.009 0.000 2.654 202 D HA 0.338 4.982 4.640 0.007 0.000 0.255 202 D C 0.087 176.389 176.300 0.002 0.000 1.101 202 D CA -0.843 53.179 54.000 0.037 0.000 1.116 202 D CB 0.673 41.501 40.800 0.047 0.000 1.348 202 D HN 0.111 nan 8.370 nan 0.000 0.609 203 N N -0.986 117.718 118.700 0.007 0.000 2.383 203 N HA 0.140 4.884 4.740 0.007 0.000 0.192 203 N C -0.025 175.477 175.510 -0.013 0.000 1.141 203 N CA 0.263 53.312 53.050 -0.001 0.000 0.851 203 N CB 0.236 38.725 38.487 0.005 0.000 0.976 203 N HN 0.378 nan 8.380 nan 0.000 0.465 204 L N -0.938 120.271 121.223 -0.023 0.000 3.291 204 L HA 0.326 4.670 4.340 0.007 0.000 0.307 204 L C 0.864 177.707 176.870 -0.045 0.000 1.303 204 L CA -0.317 54.505 54.840 -0.030 0.000 0.949 204 L CB 0.591 42.634 42.059 -0.026 0.000 1.375 204 L HN 0.074 nan 8.230 nan 0.000 0.596 205 G N -0.059 108.709 108.800 -0.054 0.000 2.175 205 G HA2 -0.323 3.641 3.960 0.007 0.000 0.244 205 G HA3 -0.323 3.641 3.960 0.007 0.000 0.244 205 G C 0.215 175.051 174.900 -0.107 0.000 0.982 205 G CA 0.139 45.198 45.100 -0.068 0.000 0.641 205 G HN 0.406 nan 8.290 nan 0.000 0.527 206 Q N 1.007 120.718 119.800 -0.147 0.000 2.352 206 Q HA 0.621 4.965 4.340 0.007 0.000 0.260 206 Q C 0.195 175.976 176.000 -0.364 0.000 0.976 206 Q CA 0.445 56.086 55.803 -0.270 0.000 0.881 206 Q CB 0.390 28.926 28.738 -0.336 0.000 1.235 206 Q HN 0.573 nan 8.270 nan 0.000 0.419 207 Q N 2.615 122.174 119.800 -0.402 0.000 2.356 207 Q HA 0.425 4.769 4.340 0.007 0.000 0.270 207 Q C -1.373 174.391 176.000 -0.394 0.000 1.058 207 Q CA -0.742 54.870 55.803 -0.319 0.000 0.802 207 Q CB 1.745 30.402 28.738 -0.136 0.000 1.303 207 Q HN 0.578 nan 8.270 nan 0.000 0.444 208 Y N 0.699 121.014 120.300 0.025 0.000 2.409 208 Y HA 0.446 5.001 4.550 0.008 0.000 0.339 208 Y C 0.174 176.097 175.900 0.039 0.000 1.033 208 Y CA -0.754 57.367 58.100 0.035 0.000 1.094 208 Y CB 1.552 40.037 38.460 0.043 0.000 1.210 208 Y HN 0.514 nan 8.280 nan 0.000 0.456 209 N N -0.017 118.822 118.700 0.232 0.000 2.380 209 N HA 0.397 5.141 4.740 0.007 0.000 0.290 209 N C -1.067 174.536 175.510 0.155 0.000 1.236 209 N CA -0.617 52.525 53.050 0.152 0.000 0.780 209 N CB 2.234 40.782 38.487 0.103 0.000 1.438 209 N HN 0.629 nan 8.380 nan 0.000 0.491 210 S N -0.110 115.659 115.700 0.115 0.000 2.632 210 S HA 0.365 4.839 4.470 0.007 0.000 0.267 210 S C -1.882 172.788 174.600 0.117 0.000 1.276 210 S CA -0.914 57.352 58.200 0.110 0.000 0.998 210 S CB 1.830 65.071 63.200 0.068 0.000 0.953 210 S HN 0.264 nan 8.310 nan 0.000 0.547 211 P HA -0.143 nan 4.420 nan 0.000 0.215 211 P C 1.661 179.021 177.300 0.100 0.000 1.153 211 P CA 1.217 64.400 63.100 0.138 0.000 0.853 211 P CB 0.006 31.803 31.700 0.161 0.000 0.788 212 Q N -0.165 119.678 119.800 0.072 0.000 2.096 212 Q HA -0.261 4.083 4.340 0.007 0.000 0.204 212 Q C 2.215 178.243 176.000 0.047 0.000 0.982 212 Q CA 1.707 57.541 55.803 0.051 0.000 0.850 212 Q CB -0.306 28.451 28.738 0.032 0.000 0.901 212 Q HN 0.058 nan 8.270 nan 0.000 0.422 213 E N -0.217 120.014 120.200 0.051 0.000 2.051 213 E HA -0.169 4.185 4.350 0.007 0.000 0.192 213 E C 1.867 178.496 176.600 0.048 0.000 0.991 213 E CA 1.924 58.351 56.400 0.044 0.000 0.799 213 E CB -0.213 29.516 29.700 0.048 0.000 0.748 213 E HN 0.363 nan 8.360 nan 0.000 0.449 214 V N -1.267 118.687 119.914 0.068 0.000 2.649 214 V HA -0.022 4.102 4.120 0.007 0.000 0.248 214 V C 2.104 178.242 176.094 0.073 0.000 1.054 214 V CA 1.057 63.398 62.300 0.069 0.000 1.073 214 V CB -0.327 31.549 31.823 0.088 0.000 0.699 214 V HN 0.176 nan 8.190 nan 0.000 0.463 215 I N 1.887 122.511 120.570 0.089 0.000 2.429 215 I HA 0.154 4.328 4.170 0.007 0.000 0.247 215 I C 2.712 178.869 176.117 0.067 0.000 1.099 215 I CA 1.681 63.043 61.300 0.103 0.000 1.422 215 I CB -1.814 36.271 38.000 0.141 0.000 1.112 215 I HN 0.405 nan 8.210 nan 0.000 0.430 216 G N 1.029 109.857 108.800 0.046 0.000 2.404 216 G HA2 -0.183 3.781 3.960 0.007 0.000 0.214 216 G HA3 -0.183 3.781 3.960 0.007 0.000 0.214 216 G C 1.709 176.610 174.900 0.003 0.000 1.189 216 G CA 0.552 45.660 45.100 0.014 0.000 0.789 216 G HN 0.213 nan 8.290 nan 0.000 0.533 217 K N -0.027 120.379 120.400 0.009 0.000 2.166 217 K HA 0.246 4.570 4.320 0.007 0.000 0.201 217 K C 2.390 178.987 176.600 -0.005 0.000 1.052 217 K CA 0.417 56.704 56.287 -0.000 0.000 0.969 217 K CB -0.019 32.483 32.500 0.004 0.000 0.761 217 K HN 0.132 nan 8.250 nan 0.000 0.459 218 R N -0.640 119.860 120.500 0.001 0.000 2.312 218 R HA 0.169 4.513 4.340 0.007 0.000 0.205 218 R C 0.455 176.735 176.300 -0.033 0.000 0.904 218 R CA 0.614 56.705 56.100 -0.014 0.000 1.052 218 R CB 0.492 30.791 30.300 -0.002 0.000 1.014 218 R HN 0.331 nan 8.270 nan 0.000 0.503 219 G N 1.132 109.926 108.800 -0.011 0.000 2.143 219 G HA2 -0.286 3.679 3.960 0.007 0.000 0.248 219 G HA3 -0.286 3.679 3.960 0.007 0.000 0.248 219 G C 0.091 174.991 174.900 -0.001 0.000 0.991 219 G CA 0.340 45.432 45.100 -0.014 0.000 0.689 219 G HN 0.303 nan 8.290 nan 0.000 0.522 220 S N -0.260 115.461 115.700 0.036 0.000 2.608 220 S HA 0.419 4.893 4.470 0.007 0.000 0.261 220 S C 1.053 175.775 174.600 0.204 0.000 1.314 220 S CA 0.017 58.283 58.200 0.110 0.000 0.992 220 S CB 0.933 64.203 63.200 0.118 0.000 0.935 220 S HN 0.282 nan 8.310 nan 0.000 0.564 221 D N 0.066 120.625 120.400 0.265 0.000 2.338 221 D HA 0.266 4.910 4.640 0.007 0.000 0.224 221 D C 0.187 176.602 176.300 0.192 0.000 0.967 221 D CA 0.871 55.051 54.000 0.300 0.000 0.896 221 D CB 0.331 41.297 40.800 0.276 0.000 1.028 221 D HN 0.310 nan 8.370 nan 0.000 0.493 222 I N 1.589 122.236 120.570 0.129 0.000 2.582 222 I HA 0.268 4.442 4.170 0.007 0.000 0.292 222 I C -0.433 175.748 176.117 0.106 0.000 1.066 222 I CA -1.065 60.283 61.300 0.079 0.000 1.053 222 I CB 2.870 40.877 38.000 0.012 0.000 1.241 222 I HN -0.171 nan 8.210 nan 0.000 0.421 223 I N 3.985 124.620 120.570 0.108 0.000 2.385 223 I HA 0.561 4.735 4.170 0.007 0.000 0.294 223 I C -0.789 175.366 176.117 0.063 0.000 0.988 223 I CA -0.418 60.943 61.300 0.101 0.000 1.265 223 I CB 1.290 39.366 38.000 0.127 0.000 1.388 223 I HN 0.381 nan 8.210 nan 0.000 0.480 224 I N 6.527 127.132 120.570 0.057 0.000 2.330 224 I HA 0.402 4.576 4.170 0.007 0.000 0.289 224 I C -0.686 175.416 176.117 -0.026 0.000 1.001 224 I CA -0.758 60.558 61.300 0.026 0.000 1.193 224 I CB 1.722 39.761 38.000 0.066 0.000 1.345 224 I HN 0.389 nan 8.210 nan 0.000 0.461 225 V N 5.879 125.727 119.914 -0.110 0.000 2.483 225 V HA 0.509 4.633 4.120 0.007 0.000 0.297 225 V C 0.591 176.569 176.094 -0.192 0.000 1.027 225 V CA -0.341 61.823 62.300 -0.227 0.000 0.855 225 V CB 1.300 32.803 31.823 -0.532 0.000 0.995 225 V HN 0.937 nan 8.190 nan 0.000 0.424 226 G N 3.357 112.079 108.800 -0.129 0.000 2.543 226 G HA2 0.091 4.055 3.960 0.007 0.000 0.221 226 G HA3 0.091 4.055 3.960 0.007 0.000 0.221 226 G C 1.099 175.935 174.900 -0.105 0.000 1.902 226 G CA -0.128 44.918 45.100 -0.089 0.000 0.838 226 G HN 0.548 nan 8.290 nan 0.000 0.650 227 R N 0.342 120.806 120.500 -0.060 0.000 2.127 227 R HA -0.042 4.302 4.340 0.007 0.000 0.238 227 R C 2.646 178.885 176.300 -0.102 0.000 1.134 227 R CA 1.058 57.125 56.100 -0.055 0.000 0.975 227 R CB -0.488 29.811 30.300 -0.001 0.000 0.865 227 R HN 0.404 nan 8.270 nan 0.000 0.447 228 G N 0.641 109.326 108.800 -0.192 0.000 2.450 228 G HA2 -0.234 3.730 3.960 0.007 0.000 0.220 228 G HA3 -0.234 3.730 3.960 0.007 0.000 0.220 228 G C 1.336 176.199 174.900 -0.062 0.000 1.130 228 G CA 0.824 45.827 45.100 -0.161 0.000 0.760 228 G HN 0.226 nan 8.290 nan 0.000 0.557 229 I N 0.062 120.539 120.570 -0.155 0.000 2.685 229 I HA 0.094 4.268 4.170 0.007 0.000 0.251 229 I C 2.284 178.375 176.117 -0.044 0.000 1.102 229 I CA -0.021 61.240 61.300 -0.065 0.000 1.442 229 I CB 0.025 37.956 38.000 -0.115 0.000 1.194 229 I HN -0.028 nan 8.210 nan 0.000 0.448 230 I N 0.549 121.082 120.570 -0.062 0.000 2.394 230 I HA -0.183 3.991 4.170 0.007 0.000 0.251 230 I C 2.217 178.319 176.117 -0.025 0.000 1.136 230 I CA 1.512 62.787 61.300 -0.042 0.000 1.425 230 I CB -1.076 36.898 38.000 -0.042 0.000 1.079 230 I HN 0.131 nan 8.210 nan 0.000 0.425 231 S N 0.496 116.183 115.700 -0.022 0.000 2.558 231 S HA 0.260 4.734 4.470 0.007 0.000 0.217 231 S C 1.127 175.724 174.600 -0.005 0.000 0.975 231 S CA -0.045 58.149 58.200 -0.011 0.000 0.912 231 S CB -0.064 63.131 63.200 -0.008 0.000 0.776 231 S HN 0.418 nan 8.310 nan 0.000 0.526 232 A N 1.151 123.970 122.820 -0.002 0.000 2.386 232 A HA 0.698 5.022 4.320 0.007 0.000 0.248 232 A C 1.516 179.101 177.584 0.001 0.000 1.082 232 A CA 0.217 52.258 52.037 0.006 0.000 0.789 232 A CB 0.012 19.024 19.000 0.020 0.000 1.025 232 A HN 0.320 nan 8.150 nan 0.000 0.490 233 A N 0.724 123.545 122.820 0.002 0.000 1.858 233 A HA -0.019 4.305 4.320 0.007 0.000 0.216 233 A C 1.041 178.624 177.584 -0.002 0.000 1.190 233 A CA 1.857 53.894 52.037 -0.001 0.000 0.617 233 A CB -0.334 18.665 19.000 -0.000 0.000 0.827 233 A HN 0.787 nan 8.150 nan 0.000 0.443 234 D N -1.247 119.154 120.400 0.000 0.000 2.467 234 D HA 0.411 5.055 4.640 0.007 0.000 0.220 234 D C 0.832 177.133 176.300 0.002 0.000 1.103 234 D CA -0.355 53.645 54.000 -0.001 0.000 0.886 234 D CB 0.705 41.505 40.800 -0.001 0.000 1.025 234 D HN 0.036 nan 8.370 nan 0.000 0.514 235 R N 2.114 122.611 120.500 -0.005 0.000 2.148 235 R HA 0.010 4.354 4.340 0.007 0.000 0.223 235 R C 1.723 178.019 176.300 -0.007 0.000 1.088 235 R CA 0.393 56.489 56.100 -0.007 0.000 0.985 235 R CB -0.227 30.059 30.300 -0.023 0.000 0.880 235 R HN 0.394 nan 8.270 nan 0.000 0.451 236 L N 0.663 121.878 121.223 -0.013 0.000 2.044 236 L HA -0.081 4.263 4.340 0.007 0.000 0.205 236 L C 2.010 178.878 176.870 -0.003 0.000 1.075 236 L CA 1.911 56.740 54.840 -0.018 0.000 0.747 236 L CB -0.574 41.470 42.059 -0.025 0.000 0.903 236 L HN 0.070 nan 8.230 nan 0.000 0.435 237 E N 0.045 120.246 120.200 0.001 0.000 2.077 237 E HA -0.173 4.181 4.350 0.007 0.000 0.193 237 E C 2.080 178.694 176.600 0.023 0.000 0.989 237 E CA 1.572 57.975 56.400 0.005 0.000 0.800 237 E CB -0.415 29.286 29.700 0.000 0.000 0.746 237 E HN 0.539 nan 8.360 nan 0.000 0.452 238 A N 0.885 123.731 122.820 0.044 0.000 1.883 238 A HA -0.087 4.237 4.320 0.007 0.000 0.217 238 A C 2.484 180.181 177.584 0.189 0.000 1.186 238 A CA 2.329 54.432 52.037 0.109 0.000 0.624 238 A CB -1.156 17.916 19.000 0.120 0.000 0.822 238 A HN 0.403 nan 8.150 nan 0.000 0.444 239 A N -0.638 122.249 122.820 0.111 0.000 1.902 239 A HA -0.165 4.159 4.320 0.007 0.000 0.217 239 A C 1.967 179.612 177.584 0.101 0.000 1.181 239 A CA 1.718 53.816 52.037 0.102 0.000 0.623 239 A CB -0.439 18.566 19.000 0.008 0.000 0.818 239 A HN 0.480 nan 8.150 nan 0.000 0.443 240 E N -0.623 119.607 120.200 0.051 0.000 2.110 240 E HA -0.157 4.197 4.350 0.007 0.000 0.193 240 E C 2.089 178.708 176.600 0.032 0.000 0.988 240 E CA 1.017 57.435 56.400 0.030 0.000 0.804 240 E CB -0.354 29.349 29.700 0.006 0.000 0.745 240 E HN 0.515 nan 8.360 nan 0.000 0.458 241 M N -0.338 119.267 119.600 0.009 0.000 2.080 241 M HA -0.172 4.312 4.480 0.007 0.000 0.260 241 M C 2.197 178.431 176.300 -0.112 0.000 1.068 241 M CA 1.434 56.685 55.300 -0.080 0.000 1.109 241 M CB -1.200 31.297 32.600 -0.172 0.000 1.342 241 M HN 0.145 nan 8.290 nan 0.000 0.405 242 Y N -0.205 120.105 120.300 0.017 0.000 2.242 242 Y HA -0.146 4.408 4.550 0.006 0.000 0.291 242 Y C 2.725 178.662 175.900 0.063 0.000 1.137 242 Y CA 1.614 59.732 58.100 0.031 0.000 1.181 242 Y CB -0.590 37.877 38.460 0.012 0.000 0.989 242 Y HN 0.233 nan 8.280 nan 0.000 0.527 243 R N 0.929 121.542 120.500 0.189 0.000 2.073 243 R HA -0.190 4.154 4.340 0.007 0.000 0.234 243 R C 1.977 178.392 176.300 0.192 0.000 1.134 243 R CA 1.886 58.081 56.100 0.159 0.000 0.952 243 R CB -0.139 30.207 30.300 0.077 0.000 0.850 243 R HN 0.261 nan 8.270 nan 0.000 0.433 244 K N -0.101 120.380 120.400 0.134 0.000 2.057 244 K HA -0.087 4.237 4.320 0.007 0.000 0.207 244 K C 2.131 178.832 176.600 0.170 0.000 1.049 244 K CA 1.331 57.710 56.287 0.153 0.000 0.931 244 K CB -0.141 32.407 32.500 0.081 0.000 0.714 244 K HN 0.239 nan 8.250 nan 0.000 0.440 245 A N 1.635 124.519 122.820 0.107 0.000 1.858 245 A HA -0.141 4.183 4.320 0.007 0.000 0.216 245 A C 2.407 180.084 177.584 0.155 0.000 1.190 245 A CA 1.975 54.066 52.037 0.089 0.000 0.617 245 A CB -0.822 18.186 19.000 0.014 0.000 0.827 245 A HN 0.332 nan 8.150 nan 0.000 0.443 246 A N -1.768 121.179 122.820 0.211 0.000 1.930 246 A HA -0.158 4.166 4.320 0.007 0.000 0.217 246 A C 2.127 179.899 177.584 0.314 0.000 1.175 246 A CA 1.299 53.483 52.037 0.245 0.000 0.627 246 A CB -0.801 18.353 19.000 0.256 0.000 0.815 246 A HN 0.848 nan 8.150 nan 0.000 0.443 247 W N 0.757 122.163 121.300 0.176 0.000 2.409 247 W HA -0.138 4.526 4.660 0.007 0.000 0.299 247 W C 1.899 178.559 176.519 0.235 0.000 1.203 247 W CA 1.970 59.460 57.345 0.242 0.000 1.298 247 W CB -0.037 29.535 29.460 0.187 0.000 1.127 247 W HN 0.495 nan 8.180 nan 0.000 0.528 248 E N 1.006 121.335 120.200 0.216 0.000 2.150 248 E HA -0.130 4.224 4.350 0.007 0.000 0.193 248 E C 2.111 178.701 176.600 -0.018 0.000 0.985 248 E CA 2.048 58.487 56.400 0.065 0.000 0.814 248 E CB -0.642 29.115 29.700 0.096 0.000 0.752 248 E HN 0.115 nan 8.360 nan 0.000 0.466 249 A N -0.127 122.716 122.820 0.038 0.000 1.933 249 A HA -0.173 4.151 4.320 0.007 0.000 0.218 249 A C 2.224 179.792 177.584 -0.027 0.000 1.175 249 A CA 1.578 53.625 52.037 0.017 0.000 0.628 249 A CB -1.058 17.983 19.000 0.067 0.000 0.814 249 A HN 0.559 nan 8.150 nan 0.000 0.444 250 Y N 0.616 120.818 120.300 -0.162 0.000 2.145 250 Y HA -0.158 4.396 4.550 0.006 0.000 0.286 250 Y C 1.873 177.539 175.900 -0.389 0.000 1.145 250 Y CA 1.766 59.691 58.100 -0.291 0.000 1.148 250 Y CB -0.507 37.720 38.460 -0.389 0.000 0.981 250 Y HN 0.187 nan 8.280 nan 0.000 0.507 251 L N 0.315 121.073 121.223 -0.775 0.000 2.079 251 L HA -0.255 4.089 4.340 0.007 0.000 0.210 251 L C 2.830 179.426 176.870 -0.457 0.000 1.081 251 L CA 1.851 56.242 54.840 -0.749 0.000 0.752 251 L CB -0.973 40.824 42.059 -0.437 0.000 0.896 251 L HN 0.482 nan 8.230 nan 0.000 0.433 252 S N -0.468 115.058 115.700 -0.290 0.000 2.383 252 S HA -0.224 4.250 4.470 0.007 0.000 0.227 252 S C 2.142 176.631 174.600 -0.185 0.000 1.026 252 S CA 0.794 58.885 58.200 -0.183 0.000 0.981 252 S CB -0.360 62.774 63.200 -0.109 0.000 0.818 252 S HN 0.346 nan 8.310 nan 0.000 0.472 253 R N -0.043 120.330 120.500 -0.212 0.000 2.115 253 R HA 0.146 4.490 4.340 0.007 0.000 0.226 253 R C 2.178 178.346 176.300 -0.220 0.000 1.100 253 R CA 0.952 56.949 56.100 -0.173 0.000 0.980 253 R CB -0.437 29.785 30.300 -0.129 0.000 0.875 253 R HN 0.423 nan 8.270 nan 0.000 0.445 254 L N -0.012 120.993 121.223 -0.363 0.000 2.201 254 L HA 0.047 4.391 4.340 0.007 0.000 0.212 254 L C 0.888 177.612 176.870 -0.242 0.000 1.105 254 L CA 1.624 56.240 54.840 -0.372 0.000 0.775 254 L CB -0.388 41.285 42.059 -0.644 0.000 0.913 254 L HN 0.422 nan 8.230 nan 0.000 0.440 255 G N 0.000 108.671 108.800 -0.215 0.000 5.446 255 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 255 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 255 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 255 G HN 0.000 nan 8.290 nan 0.000 0.925