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 3gyl_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QPR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 17 T N 2.901 117.455 114.554 -0.001 0.000 2.824 17 T HA 0.627 5.006 4.350 0.049 0.000 0.280 17 T C 0.836 175.534 174.700 -0.004 0.000 0.995 17 T CA 0.898 63.001 62.100 0.006 0.000 1.009 17 T CB 1.238 70.116 68.868 0.016 0.000 0.955 17 T HN 1.314 nan 8.240 nan 0.000 0.452 18 G N 2.784 111.583 108.800 -0.001 0.000 2.143 18 G HA2 -0.140 3.850 3.960 0.049 0.000 0.249 18 G HA3 -0.140 3.850 3.960 0.049 0.000 0.249 18 G C 0.540 175.437 174.900 -0.005 0.000 0.981 18 G CA 0.266 45.366 45.100 -0.001 0.000 0.665 18 G HN 1.149 nan 8.290 nan 0.000 0.528 19 G N -0.572 108.221 108.800 -0.011 0.000 2.782 19 G HA2 0.895 4.884 3.960 0.049 0.000 0.201 19 G HA3 0.895 4.884 3.960 0.049 0.000 0.201 19 G C 0.259 175.157 174.900 -0.003 0.000 1.374 19 G CA 0.727 45.817 45.100 -0.016 0.000 1.039 19 G HN 1.747 nan 8.290 nan 0.000 0.576 20 S N -2.050 113.649 115.700 -0.001 0.000 2.651 20 S HA 0.625 5.125 4.470 0.049 0.000 0.279 20 S C -0.613 173.999 174.600 0.020 0.000 1.148 20 S CA -0.573 57.637 58.200 0.017 0.000 0.837 20 S CB 1.463 64.683 63.200 0.033 0.000 1.138 20 S HN 0.567 nan 8.310 nan 0.000 0.478 21 S N 1.352 117.077 115.700 0.041 0.000 2.533 21 S HA 0.561 5.061 4.470 0.049 0.000 0.282 21 S C 0.770 175.438 174.600 0.112 0.000 1.304 21 S CA -0.159 58.087 58.200 0.076 0.000 1.063 21 S CB 0.212 63.475 63.200 0.105 0.000 0.881 21 S HN 1.062 nan 8.310 nan 0.000 0.493 22 A N 3.706 126.620 122.820 0.156 0.000 2.310 22 A HA 0.519 4.869 4.320 0.049 0.000 0.260 22 A C 0.122 177.759 177.584 0.088 0.000 1.112 22 A CA -0.502 51.640 52.037 0.175 0.000 0.804 22 A CB 0.124 19.292 19.000 0.281 0.000 1.081 22 A HN 0.619 nan 8.150 nan 0.000 0.499 23 V N 0.092 119.941 119.914 -0.109 0.000 2.617 23 V HA 0.533 4.682 4.120 0.049 0.000 0.298 23 V C 0.952 176.717 176.094 -0.548 0.000 1.048 23 V CA -0.352 61.763 62.300 -0.309 0.000 0.964 23 V CB 1.123 32.828 31.823 -0.197 0.000 1.004 23 V HN 1.188 nan 8.190 nan 0.000 0.466 24 A N 2.822 125.169 122.820 -0.788 0.000 2.565 24 A HA 0.465 4.815 4.320 0.049 0.000 0.237 24 A C 1.533 179.062 177.584 -0.092 0.000 1.053 24 A CA 0.768 52.538 52.037 -0.446 0.000 0.755 24 A CB -0.720 18.162 19.000 -0.196 0.000 0.980 24 A HN 2.267 nan 8.150 nan 0.000 0.506 25 G N 0.993 109.811 108.800 0.029 0.000 2.199 25 G HA2 -0.347 3.642 3.960 0.049 0.000 0.254 25 G HA3 -0.347 3.642 3.960 0.049 0.000 0.254 25 G C 1.003 175.684 174.900 -0.366 0.000 0.982 25 G CA 0.953 45.995 45.100 -0.095 0.000 0.632 25 G HN 0.994 nan 8.290 nan 0.000 0.529 26 Q N -1.129 118.396 119.800 -0.459 0.000 2.167 26 Q HA 0.029 4.398 4.340 0.049 0.000 0.202 26 Q C 0.630 175.831 176.000 -1.332 0.000 0.970 26 Q CA 1.191 56.485 55.803 -0.848 0.000 0.855 26 Q CB -0.002 28.224 28.738 -0.852 0.000 0.911 26 Q HN 0.723 nan 8.270 nan 0.000 0.438 27 W N 0.551 121.452 121.300 -0.665 0.000 1.950 27 W HA 0.337 5.027 4.660 0.050 0.000 0.289 27 W C -2.006 173.844 176.519 -1.115 0.000 0.883 27 W CA -1.444 55.232 57.345 -1.115 0.000 2.031 27 W CB 1.353 30.346 29.460 -0.778 0.000 2.266 27 W HN 0.112 nan 8.180 nan 0.000 0.400 28 P HA -0.081 nan 4.420 nan 0.000 0.245 28 P C 0.628 177.855 177.300 -0.121 0.000 1.212 28 P CA 0.753 63.635 63.100 -0.363 0.000 0.774 28 P CB -0.083 31.458 31.700 -0.264 0.000 0.999 29 W N -0.498 120.838 121.300 0.061 0.000 3.003 29 W HA 0.319 5.008 4.660 0.048 0.000 0.257 29 W C 0.692 177.278 176.519 0.111 0.000 1.308 29 W CA -0.449 56.937 57.345 0.068 0.000 1.529 29 W CB -1.272 28.214 29.460 0.045 0.000 1.115 29 W HN -0.136 nan 8.180 nan 0.000 0.659 30 Q N 3.023 122.850 119.800 0.046 0.000 2.313 30 Q HA 0.316 4.685 4.340 0.049 0.000 0.266 30 Q C -0.277 175.882 176.000 0.266 0.000 0.989 30 Q CA -0.222 55.655 55.803 0.124 0.000 0.890 30 Q CB 1.125 29.815 28.738 -0.079 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 V N 0.965 121.073 119.914 0.323 0.000 2.864 31 V HA 0.790 4.940 4.120 0.049 0.000 0.314 31 V C -0.588 175.790 176.094 0.473 0.000 1.073 31 V CA -0.751 61.761 62.300 0.353 0.000 0.956 31 V CB 1.982 33.944 31.823 0.233 0.000 1.023 31 V HN 0.749 nan 8.190 nan 0.000 0.435 32 S N 3.697 119.614 115.700 0.361 0.000 2.442 32 S HA 0.696 5.195 4.470 0.049 0.000 0.297 32 S C -0.568 174.127 174.600 0.158 0.000 1.131 32 S CA -0.704 57.684 58.200 0.314 0.000 1.092 32 S CB 0.491 63.687 63.200 -0.006 0.000 0.998 32 S HN 0.668 nan 8.310 nan 0.000 0.478 33 I N 5.299 125.910 120.570 0.068 0.000 2.339 33 I HA 0.328 4.527 4.170 0.049 0.000 0.290 33 I C 0.792 176.909 176.117 -0.001 0.000 0.994 33 I CA -0.263 61.066 61.300 0.048 0.000 1.191 33 I CB 0.942 38.963 38.000 0.034 0.000 1.343 33 I HN 0.798 nan 8.210 nan 0.000 0.458 34 T N 3.509 118.118 114.554 0.092 0.000 2.940 34 T HA 0.605 4.985 4.350 0.049 0.000 0.288 34 T C -1.047 173.720 174.700 0.111 0.000 1.033 34 T CA -0.709 61.428 62.100 0.062 0.000 1.033 34 T CB 2.270 71.152 68.868 0.024 0.000 1.079 34 T HN 0.350 nan 8.240 nan 0.000 0.496 35 Y N 1.139 121.361 120.300 -0.129 0.000 2.346 35 Y HA 0.456 4.998 4.550 -0.014 0.000 0.332 35 Y C 0.213 175.991 175.900 -0.203 0.000 0.985 35 Y CA -0.578 57.325 58.100 -0.327 0.000 1.112 35 Y CB 0.700 38.919 38.460 -0.402 0.000 1.170 35 Y HN 1.133 nan 8.280 nan 0.000 0.447 39 V N 2.573 122.475 119.914 -0.020 0.000 2.398 39 V HA 0.401 4.550 4.120 0.049 0.000 0.286 39 V C 0.259 176.396 176.094 0.072 0.000 1.026 39 V CA -1.153 61.169 62.300 0.037 0.000 0.868 39 V CB 1.439 33.290 31.823 0.048 0.000 0.982 39 V HN 0.401 nan 8.190 nan 0.000 0.443 40 H N 4.395 123.470 119.070 0.008 0.000 3.070 40 H HA 0.087 4.672 4.556 0.048 0.000 0.313 40 H C 0.553 175.925 175.328 0.074 0.000 0.997 40 H CA 1.017 57.083 56.048 0.029 0.000 1.438 40 H CB 1.565 31.325 29.762 -0.003 0.000 1.455 40 H HN 0.601 nan 8.280 nan 0.000 0.575 41 V N 3.096 122.785 119.914 -0.374 0.000 3.473 41 V HA 0.182 4.331 4.120 0.049 0.000 0.253 41 V C 0.738 176.679 176.094 -0.255 0.000 1.340 41 V CA 0.561 62.757 62.300 -0.173 0.000 1.103 41 V CB -0.494 31.322 31.823 -0.013 0.000 0.881 41 V HN 0.807 nan 8.190 nan 0.000 0.451 42 C N -1.224 117.792 119.300 -0.474 0.000 3.306 42 C HA 0.889 5.378 4.460 0.049 0.000 0.335 42 C C 0.472 175.426 174.990 -0.060 0.000 1.382 42 C CA -0.240 58.680 59.018 -0.162 0.000 1.254 42 C CB 0.925 28.627 27.740 -0.063 0.000 1.555 42 C HN 0.740 nan 8.230 nan 0.000 0.463 43 G N -0.482 108.395 108.800 0.127 0.000 2.522 43 G HA2 0.808 4.797 3.960 0.049 0.000 0.304 43 G HA3 0.808 4.797 3.960 0.049 0.000 0.304 43 G C -0.015 174.958 174.900 0.122 0.000 1.210 43 G CA -0.032 45.197 45.100 0.215 0.000 0.960 43 G HN 2.030 nan 8.290 nan 0.000 0.497 44 G N -1.809 107.088 108.800 0.161 0.000 2.600 44 G HA2 0.534 4.523 3.960 0.049 0.000 0.293 44 G HA3 0.534 4.523 3.960 0.049 0.000 0.293 44 G C -1.379 173.630 174.900 0.182 0.000 1.408 44 G CA -0.336 44.842 45.100 0.131 0.000 0.782 44 G HN 0.860 nan 8.290 nan 0.000 0.482 45 S N -0.388 115.421 115.700 0.181 0.000 2.647 45 S HA 0.442 4.941 4.470 0.049 0.000 0.300 45 S C -0.675 174.058 174.600 0.221 0.000 1.129 45 S CA -0.462 57.880 58.200 0.237 0.000 1.029 45 S CB 1.593 64.909 63.200 0.193 0.000 1.007 45 S HN 0.735 nan 8.310 nan 0.000 0.484 46 L N 5.035 126.418 121.223 0.266 0.000 2.462 46 L HA 0.247 4.617 4.340 0.049 0.000 0.272 46 L C 0.858 177.846 176.870 0.197 0.000 1.166 46 L CA 0.632 55.618 54.840 0.243 0.000 0.880 46 L CB 0.767 42.984 42.059 0.263 0.000 1.142 46 L HN 0.624 nan 8.230 nan 0.000 0.473 47 V N 0.850 120.885 119.914 0.203 0.000 3.502 47 V HA 0.506 4.655 4.120 0.049 0.000 0.288 47 V C 0.397 176.610 176.094 0.198 0.000 1.461 47 V CA 0.757 63.145 62.300 0.148 0.000 1.029 47 V CB -0.462 31.434 31.823 0.121 0.000 0.843 47 V HN 0.875 nan 8.190 nan 0.000 0.438 48 S N -0.676 115.218 115.700 0.323 0.000 2.724 48 S HA 0.439 4.939 4.470 0.049 0.000 0.278 48 S C 0.165 175.076 174.600 0.519 0.000 1.190 48 S CA 0.117 58.579 58.200 0.437 0.000 0.860 48 S CB 1.352 64.759 63.200 0.345 0.000 1.206 48 S HN 0.034 nan 8.310 nan 0.000 0.507 49 E N 0.237 120.640 120.200 0.338 0.000 2.338 49 E HA 0.055 4.435 4.350 0.049 0.000 0.197 49 E C 1.335 177.976 176.600 0.069 0.000 1.007 49 E CA 1.185 57.595 56.400 0.016 0.000 0.849 49 E CB -0.040 29.515 29.700 -0.241 0.000 0.774 49 E HN 0.597 nan 8.360 nan 0.000 0.506 50 Q N -1.690 118.189 119.800 0.132 0.000 2.073 50 Q HA 0.147 4.517 4.340 0.049 0.000 0.215 50 Q C -1.214 174.639 176.000 -0.245 0.000 0.776 50 Q CA -0.278 55.479 55.803 -0.077 0.000 1.008 50 Q CB 0.687 29.321 28.738 -0.174 0.000 1.196 50 Q HN 0.102 nan 8.270 nan 0.000 0.458 51 W N -0.120 121.224 121.300 0.074 0.000 2.915 51 W HA 0.630 5.320 4.660 0.050 0.000 0.337 51 W C -0.835 175.732 176.519 0.079 0.000 1.102 51 W CA -0.640 56.739 57.345 0.056 0.000 1.224 51 W CB 1.580 31.061 29.460 0.035 0.000 1.416 51 W HN -0.303 nan 8.180 nan 0.000 0.503 52 V N 3.751 123.838 119.914 0.290 0.000 2.823 52 V HA 0.498 4.648 4.120 0.049 0.000 0.312 52 V C -0.462 175.752 176.094 0.201 0.000 1.072 52 V CA -1.179 61.246 62.300 0.208 0.000 0.937 52 V CB 1.934 33.837 31.823 0.134 0.000 1.013 52 V HN 0.376 nan 8.190 nan 0.000 0.430 53 L N 2.912 124.232 121.223 0.162 0.000 2.307 53 L HA 0.739 5.109 4.340 0.049 0.000 0.284 53 L C 0.192 177.108 176.870 0.076 0.000 1.023 53 L CA 0.238 55.154 54.840 0.126 0.000 0.810 53 L CB 1.842 43.974 42.059 0.122 0.000 1.231 53 L HN 0.795 nan 8.230 nan 0.000 0.423 54 S N 1.696 117.410 115.700 0.024 0.000 2.998 54 S HA 0.837 5.337 4.470 0.049 0.000 0.321 54 S C -1.162 173.361 174.600 -0.127 0.000 1.171 54 S CA -0.207 57.967 58.200 -0.043 0.000 0.882 54 S CB 1.614 64.776 63.200 -0.064 0.000 1.301 54 S HN 0.626 nan 8.310 nan 0.000 0.629 55 A N 0.495 123.162 122.820 -0.255 0.000 2.306 55 A HA 0.759 5.109 4.320 0.049 0.000 0.314 55 A C 1.114 178.398 177.584 -0.500 0.000 1.164 55 A CA 0.117 51.907 52.037 -0.411 0.000 0.822 55 A CB 0.524 19.121 19.000 -0.672 0.000 1.130 55 A HN 1.322 nan 8.150 nan 0.000 0.496 56 A N 1.181 123.676 122.820 -0.542 0.000 1.972 56 A HA -0.102 4.248 4.320 0.049 0.000 0.219 56 A C 1.257 178.478 177.584 -0.604 0.000 1.169 56 A CA 1.769 53.447 52.037 -0.599 0.000 0.635 56 A CB -1.182 17.329 19.000 -0.816 0.000 0.810 56 A HN 1.298 nan 8.150 nan 0.000 0.446 57 H N 1.525 120.274 119.070 -0.535 0.000 4.160 57 H HA 0.302 4.885 4.556 0.045 0.000 0.191 57 H C 0.393 175.671 175.328 -0.083 0.000 1.546 57 H CA -0.024 55.911 56.048 -0.189 0.000 1.415 57 H CB -1.138 28.618 29.762 -0.010 0.000 1.703 57 H HN 0.530 nan 8.280 nan 0.000 0.771 64 Y N 1.452 121.765 120.300 0.021 0.000 2.335 64 Y HA 0.625 5.221 4.550 0.076 0.000 0.323 64 Y C 0.769 176.673 175.900 0.006 0.000 1.224 64 Y CA 0.209 58.350 58.100 0.069 0.000 1.241 64 Y CB 0.820 39.347 38.460 0.111 0.000 1.235 64 Y HN 0.295 nan 8.280 nan 0.000 0.492 65 E N 0.652 120.961 120.200 0.182 0.000 2.416 65 E HA 0.645 5.025 4.350 0.049 0.000 0.273 65 E C -1.653 175.009 176.600 0.103 0.000 0.935 65 E CA -1.043 55.416 56.400 0.098 0.000 0.784 65 E CB 2.877 32.598 29.700 0.034 0.000 1.301 65 E HN 0.223 nan 8.360 nan 0.000 0.454 66 V N 1.713 121.666 119.914 0.066 0.000 2.531 66 V HA 0.324 4.474 4.120 0.049 0.000 0.301 66 V C -0.576 175.549 176.094 0.051 0.000 1.034 66 V CA -0.768 61.572 62.300 0.068 0.000 0.865 66 V CB 1.813 33.674 31.823 0.063 0.000 0.995 66 V HN 0.497 nan 8.190 nan 0.000 0.424 67 K N 4.592 125.021 120.400 0.049 0.000 2.265 67 K HA 0.763 5.113 4.320 0.049 0.000 0.267 67 K C -1.542 175.100 176.600 0.070 0.000 0.994 67 K CA -0.536 55.764 56.287 0.020 0.000 0.860 67 K CB 1.166 33.632 32.500 -0.056 0.000 1.099 67 K HN 0.524 nan 8.250 nan 0.000 0.448 68 L N 2.324 123.595 121.223 0.080 0.000 2.330 68 L HA 0.543 4.912 4.340 0.049 0.000 0.271 68 L C 1.032 177.973 176.870 0.118 0.000 1.013 68 L CA -0.118 54.801 54.840 0.131 0.000 0.816 68 L CB 1.929 44.070 42.059 0.138 0.000 1.287 68 L HN 0.909 nan 8.230 nan 0.000 0.435 69 G N 0.700 109.597 108.800 0.161 0.000 2.148 69 G HA2 -0.128 3.862 3.960 0.049 0.000 0.254 69 G HA3 -0.128 3.862 3.960 0.049 0.000 0.254 69 G C 0.177 175.141 174.900 0.106 0.000 0.981 69 G CA 0.112 45.304 45.100 0.154 0.000 0.670 69 G HN 0.955 nan 8.290 nan 0.000 0.528 70 A N -0.979 121.940 122.820 0.165 0.000 2.304 70 A HA 0.811 5.161 4.320 0.049 0.000 0.301 70 A C 0.557 178.370 177.584 0.382 0.000 1.132 70 A CA 0.778 52.904 52.037 0.148 0.000 0.819 70 A CB 1.038 20.030 19.000 -0.012 0.000 1.094 70 A HN 0.910 nan 8.150 nan 0.000 0.492 71 H N 0.577 119.755 119.070 0.181 0.000 2.249 71 H HA 0.255 4.842 4.556 0.051 0.000 0.261 71 H C 0.093 175.620 175.328 0.332 0.000 0.976 71 H CA 1.009 57.207 56.048 0.251 0.000 1.322 71 H CB 0.109 29.926 29.762 0.092 0.000 1.418 71 H HN 0.624 nan 8.280 nan 0.000 0.561 72 Q N 1.738 121.484 119.800 -0.089 0.000 2.377 72 Q HA 0.187 4.557 4.340 0.049 0.000 0.249 72 Q C 0.932 176.851 176.000 -0.135 0.000 1.005 72 Q CA -0.273 55.455 55.803 -0.126 0.000 0.912 72 Q CB 1.668 30.349 28.738 -0.095 0.000 1.223 72 Q HN 0.479 nan 8.270 nan 0.000 0.459 73 L N 1.797 122.856 121.223 -0.273 0.000 2.079 73 L HA -0.224 4.146 4.340 0.049 0.000 0.210 73 L C 0.808 177.525 176.870 -0.254 0.000 1.081 73 L CA 1.163 55.725 54.840 -0.464 0.000 0.752 73 L CB 0.045 41.654 42.059 -0.750 0.000 0.896 73 L HN 0.651 nan 8.230 nan 0.000 0.433 74 D N -0.865 119.436 120.400 -0.166 0.000 2.340 74 D HA 0.041 4.710 4.640 0.049 0.000 0.220 74 D C 0.579 176.847 176.300 -0.054 0.000 1.039 74 D CA 0.259 54.200 54.000 -0.099 0.000 0.866 74 D CB 0.337 41.095 40.800 -0.071 0.000 0.913 74 D HN 0.094 nan 8.370 nan 0.000 0.523 75 S N 0.256 115.924 115.700 -0.054 0.000 2.585 75 S HA 0.163 4.663 4.470 0.049 0.000 0.277 75 S C -0.257 174.349 174.600 0.010 0.000 1.241 75 S CA -0.712 57.485 58.200 -0.005 0.000 1.041 75 S CB 1.163 64.358 63.200 -0.009 0.000 0.987 75 S HN 0.175 nan 8.310 nan 0.000 0.512 76 Y N 2.681 122.953 120.300 -0.047 0.000 2.717 76 Y HA 0.269 4.848 4.550 0.048 0.000 0.330 76 Y C 0.322 176.192 175.900 -0.050 0.000 1.217 76 Y CA 0.435 58.508 58.100 -0.046 0.000 1.506 76 Y CB 0.214 38.653 38.460 -0.036 0.000 1.268 76 Y HN 0.533 nan 8.280 nan 0.000 0.561 77 S N 4.582 119.757 115.700 -0.874 0.000 2.572 77 S HA 0.305 4.805 4.470 0.049 0.000 0.274 77 S C -0.084 174.018 174.600 -0.831 0.000 1.150 77 S CA -0.728 57.014 58.200 -0.763 0.000 0.944 77 S CB 1.123 64.091 63.200 -0.387 0.000 1.071 77 S HN 0.841 nan 8.310 nan 0.000 0.479 78 E N 2.110 121.913 120.200 -0.661 0.000 2.482 78 E HA -0.014 4.366 4.350 0.049 0.000 0.196 78 E C 0.243 176.720 176.600 -0.205 0.000 1.047 78 E CA 0.437 56.628 56.400 -0.349 0.000 0.869 78 E CB 0.180 29.790 29.700 -0.151 0.000 0.836 78 E HN 0.604 nan 8.360 nan 0.000 0.520 79 D N 0.612 120.860 120.400 -0.253 0.000 2.327 79 D HA 0.058 4.727 4.640 0.049 0.000 0.205 79 D C 0.632 176.872 176.300 -0.100 0.000 0.989 79 D CA 0.169 54.072 54.000 -0.162 0.000 0.873 79 D CB 0.320 40.895 40.800 -0.374 0.000 0.955 79 D HN 0.044 nan 8.370 nan 0.000 0.515 80 A N 1.086 123.817 122.820 -0.148 0.000 2.351 80 A HA 0.389 4.739 4.320 0.049 0.000 0.257 80 A C 0.338 177.895 177.584 -0.044 0.000 1.087 80 A CA 0.021 52.011 52.037 -0.077 0.000 0.798 80 A CB 0.789 19.725 19.000 -0.107 0.000 1.033 80 A HN -0.195 nan 8.150 nan 0.000 0.488 81 K N 0.693 121.090 120.400 -0.004 0.000 2.464 81 K HA 0.572 4.922 4.320 0.049 0.000 0.253 81 K C -1.584 175.023 176.600 0.011 0.000 0.933 81 K CA -0.509 55.783 56.287 0.008 0.000 0.801 81 K CB 2.126 34.647 32.500 0.033 0.000 1.271 81 K HN 0.406 nan 8.250 nan 0.000 0.430 82 V N 0.698 120.614 119.914 0.004 0.000 2.555 82 V HA 0.579 4.728 4.120 0.049 0.000 0.302 82 V C -0.122 175.976 176.094 0.007 0.000 1.038 82 V CA -0.724 61.579 62.300 0.005 0.000 0.887 82 V CB 1.884 33.703 31.823 -0.007 0.000 0.991 82 V HN 0.818 nan 8.190 nan 0.000 0.434 83 S N 2.209 117.916 115.700 0.012 0.000 2.569 83 S HA 0.777 5.276 4.470 0.049 0.000 0.280 83 S C -0.143 174.462 174.600 0.009 0.000 1.111 83 S CA -0.118 58.084 58.200 0.004 0.000 0.887 83 S CB 2.126 65.326 63.200 -0.000 0.000 1.095 83 S HN 1.027 nan 8.310 nan 0.000 0.476 84 T N 1.435 115.989 114.554 0.000 0.000 2.849 84 T HA 0.675 5.054 4.350 0.049 0.000 0.276 84 T C -0.185 174.508 174.700 -0.011 0.000 0.971 84 T CA -0.824 61.283 62.100 0.011 0.000 0.949 84 T CB 0.214 69.087 68.868 0.007 0.000 1.093 84 T HN 0.536 nan 8.240 nan 0.000 0.545 85 L N 1.126 122.349 121.223 -0.001 0.000 2.329 85 L HA 0.488 4.858 4.340 0.049 0.000 0.279 85 L C 1.300 178.135 176.870 -0.057 0.000 1.014 85 L CA -0.995 53.815 54.840 -0.050 0.000 0.814 85 L CB 2.042 44.074 42.059 -0.046 0.000 1.257 85 L HN 0.924 nan 8.230 nan 0.000 0.424 86 K N -0.686 119.648 120.400 -0.111 0.000 2.361 86 K HA 0.237 4.586 4.320 0.049 0.000 0.194 86 K C -0.333 176.215 176.600 -0.087 0.000 1.032 86 K CA 0.062 56.295 56.287 -0.090 0.000 1.048 86 K CB 0.662 33.098 32.500 -0.106 0.000 0.842 86 K HN 0.403 nan 8.250 nan 0.000 0.526 87 D N 0.368 120.694 120.400 -0.123 0.000 2.837 87 D HA 0.413 5.083 4.640 0.049 0.000 0.220 87 D C -1.652 174.612 176.300 -0.058 0.000 1.236 87 D CA -0.547 53.411 54.000 -0.069 0.000 0.838 87 D CB 1.808 42.576 40.800 -0.053 0.000 1.647 87 D HN 0.138 nan 8.370 nan 0.000 0.486 88 I N 3.457 124.020 120.570 -0.011 0.000 2.447 88 I HA 0.423 4.623 4.170 0.049 0.000 0.287 88 I C -0.390 175.762 176.117 0.058 0.000 1.023 88 I CA -0.599 60.693 61.300 -0.013 0.000 1.083 88 I CB 1.820 39.770 38.000 -0.083 0.000 1.245 88 I HN 0.282 nan 8.210 nan 0.000 0.434 89 I N 7.983 128.628 120.570 0.125 0.000 2.595 89 I HA 0.317 4.516 4.170 0.049 0.000 0.275 89 I C -2.486 173.790 176.117 0.265 0.000 1.092 89 I CA -1.749 59.675 61.300 0.206 0.000 1.145 89 I CB 1.015 39.165 38.000 0.250 0.000 1.276 89 I HN 0.188 nan 8.210 nan 0.000 0.497 90 P HA 0.019 nan 4.420 nan 0.000 0.271 90 P C -0.231 177.118 177.300 0.082 0.000 1.218 90 P CA 0.010 63.160 63.100 0.083 0.000 0.780 90 P CB 0.405 32.123 31.700 0.031 0.000 0.901 91 H N 5.128 124.050 119.070 -0.248 0.000 2.928 91 H HA 0.007 4.592 4.556 0.048 0.000 0.338 91 H C -1.227 173.983 175.328 -0.197 0.000 1.047 91 H CA -0.944 54.757 56.048 -0.577 0.000 1.435 91 H CB 0.681 29.881 29.762 -0.937 0.000 1.428 91 H HN 0.284 nan 8.280 nan 0.000 0.590 92 P HA -0.125 nan 4.420 nan 0.000 0.226 92 P C 1.145 178.437 177.300 -0.014 0.000 1.153 92 P CA 0.992 63.992 63.100 -0.166 0.000 0.777 92 P CB 0.132 31.726 31.700 -0.177 0.000 0.794 93 S N -2.384 113.406 115.700 0.150 0.000 2.561 93 S HA -0.085 4.415 4.470 0.049 0.000 0.225 93 S C 0.677 175.364 174.600 0.145 0.000 0.977 93 S CA -0.447 57.865 58.200 0.187 0.000 0.926 93 S CB -1.220 62.136 63.200 0.259 0.000 0.769 93 S HN 0.049 nan 8.310 nan 0.000 0.533 94 Y N 2.400 122.725 120.300 0.042 0.000 2.480 94 Y HA 0.409 4.987 4.550 0.047 0.000 0.341 94 Y C 0.665 176.571 175.900 0.010 0.000 1.031 94 Y CA -0.805 57.303 58.100 0.013 0.000 1.295 94 Y CB 0.249 38.704 38.460 -0.008 0.000 1.162 94 Y HN 0.067 nan 8.280 nan 0.000 0.523 95 L N 3.967 124.880 121.223 -0.517 0.000 2.416 95 L HA 0.147 4.516 4.340 0.049 0.000 0.188 95 L C 0.403 176.948 176.870 -0.541 0.000 1.145 95 L CA 0.247 54.868 54.840 -0.364 0.000 0.826 95 L CB -0.081 41.850 42.059 -0.213 0.000 1.064 95 L HN 0.571 nan 8.230 nan 0.000 0.490 96 Q N -0.318 119.084 119.800 -0.663 0.000 2.605 96 Q HA 0.292 4.661 4.340 0.049 0.000 0.296 96 Q C -0.893 174.873 176.000 -0.389 0.000 1.056 96 Q CA -0.816 54.745 55.803 -0.404 0.000 0.778 96 Q CB 1.712 30.317 28.738 -0.221 0.000 1.497 96 Q HN 0.042 nan 8.270 nan 0.000 0.443 97 E N -0.485 119.637 120.200 -0.130 0.000 2.652 97 E HA 0.118 4.498 4.350 0.049 0.000 0.255 97 E C 0.485 177.011 176.600 -0.124 0.000 0.952 97 E CA 1.700 58.084 56.400 -0.027 0.000 0.947 97 E CB -0.359 29.320 29.700 -0.035 0.000 0.912 97 E HN 0.867 nan 8.360 nan 0.000 0.489 98 G N 3.090 111.854 108.800 -0.059 0.000 2.195 98 G HA2 -0.325 3.665 3.960 0.049 0.000 0.246 98 G HA3 -0.325 3.665 3.960 0.049 0.000 0.246 98 G C 0.368 175.213 174.900 -0.091 0.000 0.984 98 G CA 0.296 45.224 45.100 -0.286 0.000 0.633 98 G HN 0.715 nan 8.290 nan 0.000 0.525 99 S N 0.847 116.515 115.700 -0.052 0.000 2.573 99 S HA 0.436 4.936 4.470 0.049 0.000 0.277 99 S C 1.162 175.861 174.600 0.164 0.000 1.346 99 S CA 0.682 58.853 58.200 -0.047 0.000 1.034 99 S CB 0.392 63.393 63.200 -0.331 0.000 0.879 99 S HN 0.936 nan 8.310 nan 0.000 0.528 100 Q N 2.307 122.179 119.800 0.120 0.000 2.584 100 Q HA 0.382 4.751 4.340 0.049 0.000 0.235 100 Q C 0.999 177.117 176.000 0.197 0.000 1.079 100 Q CA 0.077 55.977 55.803 0.162 0.000 0.977 100 Q CB -0.336 28.466 28.738 0.108 0.000 1.293 100 Q HN 1.270 nan 8.270 nan 0.000 0.553 101 G N 0.878 109.749 108.800 0.119 0.000 2.147 101 G HA2 -0.260 3.730 3.960 0.049 0.000 0.244 101 G HA3 -0.260 3.730 3.960 0.049 0.000 0.244 101 G C -0.392 174.424 174.900 -0.140 0.000 1.005 101 G CA 0.226 45.259 45.100 -0.111 0.000 0.713 101 G HN 0.821 nan 8.290 nan 0.000 0.515 102 D N 0.338 120.701 120.400 -0.062 0.000 2.608 102 D HA 0.504 5.174 4.640 0.049 0.000 0.224 102 D C 0.365 176.477 176.300 -0.312 0.000 1.123 102 D CA -0.047 53.820 54.000 -0.221 0.000 1.030 102 D CB -0.445 40.384 40.800 0.049 0.000 1.093 102 D HN 0.552 nan 8.370 nan 0.000 0.497 103 I N 0.536 120.862 120.570 -0.407 0.000 2.841 103 I HA 0.655 4.854 4.170 0.049 0.000 0.298 103 I C -1.906 174.090 176.117 -0.202 0.000 1.304 103 I CA -0.747 60.359 61.300 -0.323 0.000 1.019 103 I CB 1.895 39.610 38.000 -0.476 0.000 1.282 103 I HN 0.183 nan 8.210 nan 0.000 0.432 104 A N 7.208 129.994 122.820 -0.057 0.000 2.427 104 A HA 0.696 5.046 4.320 0.049 0.000 0.298 104 A C -1.808 175.877 177.584 0.167 0.000 1.036 104 A CA -0.478 51.597 52.037 0.063 0.000 0.701 104 A CB 1.484 20.452 19.000 -0.053 0.000 1.250 104 A HN 0.644 nan 8.150 nan 0.000 0.412 105 L N 2.583 123.980 121.223 0.290 0.000 2.292 105 L HA 0.502 4.872 4.340 0.049 0.000 0.284 105 L C -0.808 176.236 176.870 0.289 0.000 1.065 105 L CA -0.298 54.722 54.840 0.300 0.000 0.806 105 L CB 1.093 43.289 42.059 0.228 0.000 1.175 105 L HN 0.606 nan 8.230 nan 0.000 0.431 106 L N 4.322 125.694 121.223 0.249 0.000 2.333 106 L HA 0.468 4.837 4.340 0.049 0.000 0.280 106 L C -0.373 176.417 176.870 -0.133 0.000 1.004 106 L CA -0.438 54.427 54.840 0.041 0.000 0.820 106 L CB 1.774 43.822 42.059 -0.017 0.000 1.247 106 L HN 0.582 nan 8.230 nan 0.000 0.416 107 Q N 3.641 123.165 119.800 -0.460 0.000 2.314 107 Q HA 0.499 4.868 4.340 0.049 0.000 0.259 107 Q C -0.840 174.857 176.000 -0.505 0.000 0.951 107 Q CA -0.669 54.535 55.803 -0.998 0.000 0.909 107 Q CB 1.456 29.355 28.738 -1.399 0.000 1.236 107 Q HN 0.582 nan 8.270 nan 0.000 0.444 108 L N 2.033 123.012 121.223 -0.407 0.000 2.473 108 L HA 0.048 4.418 4.340 0.049 0.000 0.268 108 L C 1.434 178.181 176.870 -0.204 0.000 1.215 108 L CA -0.167 54.544 54.840 -0.214 0.000 0.823 108 L CB 0.550 42.528 42.059 -0.136 0.000 1.099 108 L HN 0.775 nan 8.230 nan 0.000 0.483 109 S N 0.093 115.719 115.700 -0.122 0.000 2.382 109 S HA 0.005 4.505 4.470 0.049 0.000 0.228 109 S C 0.615 175.159 174.600 -0.093 0.000 1.027 109 S CA 1.031 59.172 58.200 -0.097 0.000 0.991 109 S CB -0.071 63.095 63.200 -0.057 0.000 0.823 109 S HN 0.434 nan 8.310 nan 0.000 0.469 110 R N 0.286 120.735 120.500 -0.085 0.000 2.771 110 R HA 0.440 4.809 4.340 0.049 0.000 0.274 110 R C -3.152 173.101 176.300 -0.079 0.000 0.987 110 R CA -2.416 53.641 56.100 -0.073 0.000 0.908 110 R CB 0.576 30.847 30.300 -0.048 0.000 1.213 110 R HN 0.020 nan 8.270 nan 0.000 0.468 111 P HA 0.184 nan 4.420 nan 0.000 0.272 111 P C -0.238 177.022 177.300 -0.067 0.000 1.223 111 P CA -0.361 62.694 63.100 -0.075 0.000 0.784 111 P CB 0.434 32.087 31.700 -0.077 0.000 0.923 112 I N -1.438 119.093 120.570 -0.065 0.000 3.062 112 I HA 0.642 4.842 4.170 0.049 0.000 0.316 112 I C -0.034 176.007 176.117 -0.127 0.000 1.041 112 I CA -0.652 60.621 61.300 -0.045 0.000 1.069 112 I CB 0.305 38.323 38.000 0.030 0.000 1.300 112 I HN 0.071 nan 8.210 nan 0.000 0.518 113 T N 2.956 117.468 114.554 -0.070 0.000 2.779 113 T HA 0.548 4.928 4.350 0.049 0.000 0.280 113 T C -0.398 174.327 174.700 0.041 0.000 0.987 113 T CA -0.057 61.978 62.100 -0.109 0.000 0.966 113 T CB 0.217 69.062 68.868 -0.037 0.000 0.933 113 T HN 0.246 nan 8.240 nan 0.000 0.442 114 F N 2.628 122.609 119.950 0.052 0.000 2.545 114 F HA 0.459 5.015 4.527 0.048 0.000 0.348 114 F C 1.421 177.249 175.800 0.047 0.000 1.163 114 F CA -0.646 57.388 58.000 0.058 0.000 1.331 114 F CB 0.230 39.264 39.000 0.057 0.000 1.138 114 F HN 0.648 nan 8.300 nan 0.000 0.602 115 S N 1.204 117.060 115.700 0.259 0.000 2.790 115 S HA 0.556 5.056 4.470 0.049 0.000 0.292 115 S C 0.284 174.910 174.600 0.043 0.000 1.197 115 S CA -1.066 57.219 58.200 0.141 0.000 0.851 115 S CB 1.586 64.881 63.200 0.159 0.000 1.217 115 S HN 0.433 nan 8.310 nan 0.000 0.526 116 R N -0.761 119.708 120.500 -0.051 0.000 2.316 116 R HA 0.201 4.571 4.340 0.049 0.000 0.202 116 R C 0.448 176.442 176.300 -0.511 0.000 1.029 116 R CA 1.178 57.106 56.100 -0.287 0.000 1.018 116 R CB -0.437 29.628 30.300 -0.391 0.000 0.888 116 R HN 0.663 nan 8.270 nan 0.000 0.471 117 Y N -0.988 119.305 120.300 -0.011 0.000 2.445 117 Y HA 0.361 4.941 4.550 0.050 0.000 0.247 117 Y C 0.231 176.132 175.900 0.002 0.000 1.129 117 Y CA -0.312 57.773 58.100 -0.026 0.000 1.251 117 Y CB 0.991 39.443 38.460 -0.013 0.000 1.176 117 Y HN -0.145 nan 8.280 nan 0.000 0.522 118 I N 1.786 122.440 120.570 0.140 0.000 2.503 118 I HA 0.404 4.603 4.170 0.049 0.000 0.282 118 I C -0.896 175.284 176.117 0.105 0.000 1.059 118 I CA -0.626 60.773 61.300 0.164 0.000 1.081 118 I CB 1.046 39.186 38.000 0.234 0.000 1.210 118 I HN -0.133 nan 8.210 nan 0.000 0.450 119 R N 6.146 126.650 120.500 0.007 0.000 2.668 119 R HA 0.539 4.909 4.340 0.049 0.000 0.272 119 R C -2.929 173.309 176.300 -0.103 0.000 1.019 119 R CA -1.770 54.190 56.100 -0.233 0.000 0.894 119 R CB 2.868 33.118 30.300 -0.084 0.000 1.228 119 R HN 0.197 nan 8.270 nan 0.000 0.460 120 P HA 0.321 nan 4.420 nan 0.000 0.281 120 P C -0.396 176.851 177.300 -0.087 0.000 1.249 120 P CA -0.495 62.532 63.100 -0.123 0.000 0.810 120 P CB 1.368 32.935 31.700 -0.222 0.000 1.008 121 I N 0.832 121.288 120.570 -0.190 0.000 2.437 121 I HA 0.173 4.373 4.170 0.049 0.000 0.298 121 I C 0.174 176.065 176.117 -0.378 0.000 0.984 121 I CA -0.559 60.371 61.300 -0.617 0.000 1.214 121 I CB 1.301 38.577 38.000 -1.207 0.000 1.365 121 I HN 0.254 nan 8.210 nan 0.000 0.469 122 S N 7.082 122.513 115.700 -0.449 0.000 2.562 122 S HA 0.330 4.830 4.470 0.049 0.000 0.281 122 S C -0.216 174.301 174.600 -0.139 0.000 1.333 122 S CA -0.431 57.568 58.200 -0.334 0.000 1.052 122 S CB 0.451 63.242 63.200 -0.682 0.000 0.884 122 S HN 0.384 nan 8.310 nan 0.000 0.506 123 L N 5.029 126.276 121.223 0.040 0.000 2.334 123 L HA 0.426 4.795 4.340 0.049 0.000 0.277 123 L C -1.800 175.259 176.870 0.315 0.000 1.075 123 L CA -2.051 52.882 54.840 0.154 0.000 0.804 123 L CB 0.780 42.900 42.059 0.102 0.000 1.174 123 L HN 0.409 nan 8.230 nan 0.000 0.438 124 P HA 0.167 nan 4.420 nan 0.000 0.274 124 P C -0.662 176.713 177.300 0.124 0.000 1.237 124 P CA -0.484 62.762 63.100 0.243 0.000 0.793 124 P CB 0.918 32.830 31.700 0.354 0.000 0.977 125 A N 1.813 124.650 122.820 0.029 0.000 2.448 125 A HA 0.350 4.699 4.320 0.049 0.000 0.239 125 A C 1.779 179.368 177.584 0.008 0.000 1.080 125 A CA 0.370 52.409 52.037 0.004 0.000 0.779 125 A CB -0.574 18.396 19.000 -0.050 0.000 1.026 125 A HN 0.614 nan 8.150 nan 0.000 0.499 126 A N 0.100 122.922 122.820 0.003 0.000 1.917 126 A HA -0.139 4.211 4.320 0.049 0.000 0.219 126 A C 1.564 179.130 177.584 -0.029 0.000 1.182 126 A CA 1.820 53.851 52.037 -0.010 0.000 0.633 126 A CB -0.308 18.682 19.000 -0.017 0.000 0.819 126 A HN 0.714 nan 8.150 nan 0.000 0.448 127 Q N -0.571 119.200 119.800 -0.047 0.000 2.201 127 Q HA 0.433 4.803 4.340 0.049 0.000 0.217 127 Q C 0.174 176.107 176.000 -0.112 0.000 0.860 127 Q CA 0.398 56.161 55.803 -0.067 0.000 0.984 127 Q CB -0.363 28.338 28.738 -0.062 0.000 1.095 127 Q HN 0.562 nan 8.270 nan 0.000 0.477 128 A N 0.943 123.680 122.820 -0.137 0.000 2.488 128 A HA 0.340 4.690 4.320 0.049 0.000 0.249 128 A C 0.086 177.484 177.584 -0.311 0.000 1.083 128 A CA 0.091 51.948 52.037 -0.300 0.000 0.768 128 A CB 0.403 19.182 19.000 -0.369 0.000 1.017 128 A HN 0.095 nan 8.150 nan 0.000 0.496 129 S N 1.273 116.736 115.700 -0.395 0.000 2.451 129 S HA 0.631 5.131 4.470 0.049 0.000 0.301 129 S C -0.949 173.357 174.600 -0.490 0.000 1.116 129 S CA -0.119 57.913 58.200 -0.280 0.000 1.093 129 S CB 0.326 63.426 63.200 -0.166 0.000 1.017 129 S HN 0.455 nan 8.310 nan 0.000 0.482 130 F N 4.630 124.542 119.950 -0.065 0.000 2.402 130 F HA 0.394 4.951 4.527 0.051 0.000 0.355 130 F C -1.823 173.952 175.800 -0.041 0.000 1.123 130 F CA -2.127 55.837 58.000 -0.059 0.000 1.021 130 F CB 1.094 40.063 39.000 -0.053 0.000 1.160 130 F HN 0.323 nan 8.300 nan 0.000 0.451 131 P HA 0.062 nan 4.420 nan 0.000 0.275 131 P C -0.584 176.755 177.300 0.066 0.000 1.228 131 P CA -0.437 62.692 63.100 0.048 0.000 0.786 131 P CB 0.664 32.373 31.700 0.016 0.000 0.927 132 N N 0.889 119.616 118.700 0.046 0.000 2.293 132 N HA 0.089 4.859 4.740 0.049 0.000 0.253 132 N C 1.696 177.237 175.510 0.053 0.000 1.248 132 N CA 1.788 54.864 53.050 0.043 0.000 0.845 132 N CB -0.444 38.061 38.487 0.031 0.000 1.073 132 N HN 0.814 nan 8.380 nan 0.000 0.464 133 G N 0.093 108.930 108.800 0.061 0.000 2.225 133 G HA2 -0.293 3.697 3.960 0.049 0.000 0.254 133 G HA3 -0.293 3.697 3.960 0.049 0.000 0.254 133 G C 0.103 175.105 174.900 0.170 0.000 0.988 133 G CA 0.152 45.312 45.100 0.099 0.000 0.625 133 G HN 0.576 nan 8.290 nan 0.000 0.527 134 L N 2.543 123.844 121.223 0.130 0.000 2.499 134 L HA 0.332 4.701 4.340 0.049 0.000 0.273 134 L C 0.730 177.729 176.870 0.215 0.000 1.195 134 L CA -0.037 54.899 54.840 0.161 0.000 0.882 134 L CB 0.025 42.165 42.059 0.136 0.000 1.133 134 L HN 0.338 nan 8.230 nan 0.000 0.483 135 H N 5.221 124.318 119.070 0.044 0.000 2.911 135 H HA 0.201 4.787 4.556 0.050 0.000 0.273 135 H C -0.260 175.128 175.328 0.099 0.000 1.157 135 H CA -0.806 55.278 56.048 0.059 0.000 1.402 135 H CB 0.315 30.122 29.762 0.075 0.000 1.463 135 H HN 0.692 nan 8.280 nan 0.000 0.475 136 c N 2.300 120.961 118.600 0.102 0.000 2.354 136 c HA 0.433 5.033 4.570 0.049 0.000 0.381 136 c C 0.701 174.820 174.090 0.048 0.000 1.240 136 c CA -0.533 55.860 56.329 0.107 0.000 2.089 136 c CB 1.644 44.120 42.510 -0.056 0.000 2.234 136 c HN 0.690 nan 8.230 nan 0.000 0.544 137 T N 0.793 115.346 114.554 -0.001 0.000 2.848 137 T HA 0.492 4.872 4.350 0.049 0.000 0.285 137 T C -0.863 173.629 174.700 -0.347 0.000 0.995 137 T CA -0.226 61.751 62.100 -0.207 0.000 0.970 137 T CB 1.529 70.177 68.868 -0.367 0.000 0.976 137 T HN 0.574 nan 8.240 nan 0.000 0.441 138 V N 4.327 124.071 119.914 -0.283 0.000 2.547 138 V HA 0.867 5.016 4.120 0.049 0.000 0.299 138 V C -0.269 175.617 176.094 -0.347 0.000 1.040 138 V CA -0.163 62.003 62.300 -0.225 0.000 0.913 138 V CB 1.629 33.454 31.823 0.003 0.000 0.992 138 V HN 1.119 nan 8.190 nan 0.000 0.449 139 T N 2.650 116.983 114.554 -0.368 0.000 2.906 139 T HA 0.976 5.355 4.350 0.049 0.000 0.295 139 T C -0.191 174.308 174.700 -0.334 0.000 1.061 139 T CA -0.226 61.597 62.100 -0.460 0.000 1.000 139 T CB 1.734 70.177 68.868 -0.709 0.000 1.103 139 T HN 1.604 nan 8.240 nan 0.000 0.486 140 G N -0.429 108.123 108.800 -0.414 0.000 2.328 140 G HA2 0.395 4.385 3.960 0.049 0.000 0.295 140 G HA3 0.395 4.385 3.960 0.049 0.000 0.295 140 G C -1.444 173.218 174.900 -0.397 0.000 1.413 140 G CA -0.847 44.048 45.100 -0.343 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.546 141 W N 1.217 122.462 121.300 -0.092 0.000 2.926 141 W HA 0.407 5.097 4.660 0.051 0.000 0.419 141 W C 1.008 177.434 176.519 -0.155 0.000 0.993 141 W CA -0.168 57.053 57.345 -0.206 0.000 2.025 141 W CB 0.881 30.069 29.460 -0.453 0.000 1.152 141 W HN 0.819 nan 8.180 nan 0.000 0.659 142 G N -0.515 108.368 108.800 0.139 0.000 2.588 142 G HA2 0.025 4.014 3.960 0.049 0.000 0.278 142 G HA3 0.025 4.014 3.960 0.049 0.000 0.278 142 G C -0.427 174.587 174.900 0.190 0.000 1.307 142 G CA -0.596 44.592 45.100 0.146 0.000 1.016 142 G HN 0.279 nan 8.290 nan 0.000 0.503 143 H N 2.290 121.394 119.070 0.057 0.000 3.440 143 H HA 0.036 4.617 4.556 0.042 0.000 0.232 143 H C -1.335 174.003 175.328 0.017 0.000 1.130 143 H CA -1.307 54.763 56.048 0.036 0.000 1.459 143 H CB -0.226 29.557 29.762 0.035 0.000 1.607 143 H HN 0.277 nan 8.280 nan 0.000 0.515 154 P HA -0.014 nan 4.420 nan 0.000 0.271 154 P C -0.047 177.189 177.300 -0.107 0.000 1.216 154 P CA -0.611 62.345 63.100 -0.239 0.000 0.771 154 P CB 0.691 32.282 31.700 -0.181 0.000 0.864 155 L N 3.664 124.768 121.223 -0.199 0.000 2.540 155 L HA -0.025 4.344 4.340 0.049 0.000 0.276 155 L C 0.449 177.155 176.870 -0.273 0.000 1.212 155 L CA 1.048 55.560 54.840 -0.547 0.000 0.893 155 L CB -0.312 41.462 42.059 -0.476 0.000 1.138 155 L HN 0.309 nan 8.230 nan 0.000 0.491 156 Q N 4.597 124.190 119.800 -0.345 0.000 2.214 156 Q HA 0.436 4.806 4.340 0.049 0.000 0.251 156 Q C -0.899 174.958 176.000 -0.239 0.000 0.936 156 Q CA -0.397 55.293 55.803 -0.189 0.000 0.894 156 Q CB 1.785 30.440 28.738 -0.138 0.000 1.252 156 Q HN 0.771 nan 8.270 nan 0.000 0.448 157 Q N 0.266 119.971 119.800 -0.158 0.000 2.416 157 Q HA 0.778 5.147 4.340 0.049 0.000 0.281 157 Q C -1.557 174.368 176.000 -0.125 0.000 1.067 157 Q CA -1.059 54.612 55.803 -0.220 0.000 0.809 157 Q CB 2.016 30.664 28.738 -0.150 0.000 1.418 157 Q HN 0.354 nan 8.270 nan 0.000 0.411 158 L N 0.713 121.846 121.223 -0.150 0.000 2.476 158 L HA 0.444 4.814 4.340 0.049 0.000 0.269 158 L C -1.340 175.480 176.870 -0.082 0.000 0.965 158 L CA -0.187 54.603 54.840 -0.083 0.000 0.845 158 L CB 2.309 44.325 42.059 -0.072 0.000 1.259 158 L HN 0.889 nan 8.230 nan 0.000 0.403 159 E N 3.629 123.810 120.200 -0.032 0.000 2.259 159 E HA 0.591 4.971 4.350 0.049 0.000 0.281 159 E C -1.217 175.319 176.600 -0.106 0.000 1.037 159 E CA -0.513 55.873 56.400 -0.023 0.000 0.854 159 E CB 1.014 30.751 29.700 0.063 0.000 1.051 159 E HN 0.530 nan 8.360 nan 0.000 0.409 160 V N 2.560 122.382 119.914 -0.154 0.000 2.686 160 V HA 0.618 4.768 4.120 0.049 0.000 0.306 160 V C -2.689 173.255 176.094 -0.250 0.000 1.065 160 V CA -2.448 59.741 62.300 -0.186 0.000 0.894 160 V CB 1.504 33.261 31.823 -0.110 0.000 1.004 160 V HN 0.596 nan 8.190 nan 0.000 0.424 161 P HA 0.397 nan 4.420 nan 0.000 0.279 161 P C -0.296 176.952 177.300 -0.086 0.000 1.239 161 P CA -0.381 62.604 63.100 -0.190 0.000 0.789 161 P CB 1.315 32.925 31.700 -0.149 0.000 0.933 162 L N 3.424 124.623 121.223 -0.040 0.000 2.453 162 L HA 0.245 4.614 4.340 0.049 0.000 0.272 162 L C 0.725 177.591 176.870 -0.007 0.000 1.182 162 L CA 0.124 54.941 54.840 -0.038 0.000 0.858 162 L CB -0.213 41.840 42.059 -0.010 0.000 1.120 162 L HN 0.267 nan 8.230 nan 0.000 0.474 163 I N 1.923 122.490 120.570 -0.004 0.000 2.418 163 I HA 0.188 4.387 4.170 0.049 0.000 0.287 163 I C 0.193 176.324 176.117 0.022 0.000 1.008 163 I CA -0.352 60.955 61.300 0.012 0.000 1.104 163 I CB 1.993 39.999 38.000 0.011 0.000 1.264 163 I HN 0.587 nan 8.210 nan 0.000 0.438 164 S N 4.918 120.634 115.700 0.027 0.000 2.566 164 S HA -0.002 4.498 4.470 0.049 0.000 0.280 164 S C 1.461 176.084 174.600 0.038 0.000 1.343 164 S CA -0.414 57.806 58.200 0.032 0.000 1.036 164 S CB 0.533 63.750 63.200 0.029 0.000 0.866 164 S HN 0.754 nan 8.310 nan 0.000 0.526 165 R N 1.603 122.130 120.500 0.045 0.000 2.120 165 R HA -0.147 4.223 4.340 0.049 0.000 0.234 165 R C 1.119 177.452 176.300 0.055 0.000 1.123 165 R CA 1.611 57.745 56.100 0.057 0.000 0.975 165 R CB -0.365 29.975 30.300 0.067 0.000 0.866 165 R HN 0.523 nan 8.270 nan 0.000 0.446 166 E N 1.076 121.301 120.200 0.043 0.000 2.047 166 E HA -0.118 4.262 4.350 0.049 0.000 0.191 166 E C 2.147 178.770 176.600 0.037 0.000 0.987 166 E CA 2.219 58.642 56.400 0.038 0.000 0.799 166 E CB -0.281 29.436 29.700 0.029 0.000 0.752 166 E HN 0.602 nan 8.360 nan 0.000 0.449 167 T N -1.065 113.509 114.554 0.033 0.000 2.777 167 T HA -0.211 4.169 4.350 0.049 0.000 0.266 167 T C 2.267 176.988 174.700 0.036 0.000 1.040 167 T CA 1.070 63.188 62.100 0.031 0.000 1.141 167 T CB -1.002 67.882 68.868 0.026 0.000 0.868 167 T HN 0.277 nan 8.240 nan 0.000 0.444 168 c N 2.050 120.675 118.600 0.041 0.000 2.429 168 c HA -0.047 4.553 4.570 0.049 0.000 0.277 168 c C 2.701 176.833 174.090 0.069 0.000 1.262 168 c CA 0.998 57.355 56.329 0.047 0.000 1.733 168 c CB -1.908 40.628 42.510 0.043 0.000 2.010 168 c HN 0.664 nan 8.230 nan 0.000 0.483 169 N N -0.058 118.688 118.700 0.077 0.000 2.166 169 N HA -0.117 4.652 4.740 0.049 0.000 0.186 169 N C 1.897 177.447 175.510 0.067 0.000 1.019 169 N CA 1.658 54.762 53.050 0.089 0.000 0.856 169 N CB -0.065 38.470 38.487 0.079 0.000 0.993 169 N HN 0.430 nan 8.380 nan 0.000 0.426 170 S N 0.390 116.120 115.700 0.050 0.000 2.406 170 S HA 0.044 4.544 4.470 0.049 0.000 0.228 170 S C 1.832 176.456 174.600 0.040 0.000 1.020 170 S CA 0.574 58.797 58.200 0.039 0.000 0.965 170 S CB -0.065 63.153 63.200 0.030 0.000 0.798 170 S HN 0.237 nan 8.310 nan 0.000 0.488 171 L N 0.855 122.104 121.223 0.043 0.000 2.056 171 L HA -0.077 4.293 4.340 0.049 0.000 0.207 171 L C 1.522 178.423 176.870 0.052 0.000 1.078 171 L CA 0.875 55.739 54.840 0.040 0.000 0.749 171 L CB -0.373 41.706 42.059 0.034 0.000 0.901 171 L HN 0.296 nan 8.230 nan 0.000 0.433 179 D N 0.921 121.360 120.400 0.064 0.000 2.395 179 D HA 0.135 4.804 4.640 0.049 0.000 0.226 179 D C 0.443 176.818 176.300 0.124 0.000 1.146 179 D CA 0.083 54.125 54.000 0.071 0.000 0.830 179 D CB 0.074 40.937 40.800 0.105 0.000 0.958 179 D HN 0.119 nan 8.370 nan 0.000 0.501 180 M N -0.215 119.453 119.600 0.114 0.000 2.690 180 M HA 0.528 5.037 4.480 0.049 0.000 0.302 180 M C -1.023 175.334 176.300 0.095 0.000 1.234 180 M CA -1.211 54.160 55.300 0.119 0.000 0.853 180 M CB 3.380 36.060 32.600 0.134 0.000 1.748 180 M HN -0.158 nan 8.290 nan 0.000 0.469 181 V N -0.078 119.896 119.914 0.098 0.000 3.181 181 V HA 0.691 4.841 4.120 0.049 0.000 0.308 181 V C -1.538 174.622 176.094 0.110 0.000 1.214 181 V CA -0.394 61.953 62.300 0.078 0.000 1.053 181 V CB 2.485 34.335 31.823 0.045 0.000 1.069 181 V HN 1.075 nan 8.190 nan 0.000 0.441 182 c N 2.004 120.651 118.600 0.078 0.000 2.668 182 c HA 0.961 5.561 4.570 0.049 0.000 0.355 182 c C 0.808 174.938 174.090 0.066 0.000 1.277 182 c CA 0.351 56.746 56.329 0.111 0.000 1.787 182 c CB 1.417 43.949 42.510 0.036 0.000 2.233 182 c HN 1.193 nan 8.230 nan 0.000 0.495 183 A N -0.034 122.852 122.820 0.110 0.000 2.504 183 A HA 0.555 4.905 4.320 0.049 0.000 0.233 183 A C 0.735 178.338 177.584 0.030 0.000 1.079 183 A CA 0.664 52.700 52.037 -0.001 0.000 1.080 183 A CB -0.979 17.916 19.000 -0.176 0.000 1.144 183 A HN 1.805 nan 8.150 nan 0.000 0.491 189 D N 0.712 121.101 120.400 -0.017 0.000 2.694 189 D HA 0.500 5.170 4.640 0.049 0.000 0.260 189 D C -1.440 174.841 176.300 -0.030 0.000 1.250 189 D CA -0.341 53.644 54.000 -0.024 0.000 0.763 189 D CB 1.809 42.594 40.800 -0.026 0.000 1.311 189 D HN 0.391 nan 8.370 nan 0.000 0.420 190 A N 0.340 123.130 122.820 -0.049 0.000 2.340 190 A HA 0.642 4.991 4.320 0.049 0.000 0.268 190 A C -0.067 177.480 177.584 -0.062 0.000 1.100 190 A CA -0.172 51.828 52.037 -0.062 0.000 0.803 190 A CB 0.184 19.123 19.000 -0.102 0.000 1.043 190 A HN 0.650 nan 8.150 nan 0.000 0.488 191 c N -0.607 117.969 118.600 -0.040 0.000 3.256 191 c HA 0.535 5.135 4.570 0.049 0.000 0.361 191 c C 0.226 174.272 174.090 -0.073 0.000 1.665 191 c CA -0.604 55.706 56.329 -0.032 0.000 1.445 191 c CB 1.122 43.650 42.510 0.030 0.000 2.144 191 c HN 0.963 nan 8.230 nan 0.000 0.448 192 Q N 0.169 119.877 119.800 -0.153 0.000 2.263 192 Q HA 0.368 4.738 4.340 0.049 0.000 0.289 192 Q C 1.065 176.918 176.000 -0.244 0.000 1.061 192 Q CA 1.652 57.302 55.803 -0.255 0.000 0.927 192 Q CB -0.081 28.371 28.738 -0.478 0.000 1.154 192 Q HN 1.253 nan 8.270 nan 0.000 0.378 193 G N 3.882 112.653 108.800 -0.049 0.000 2.213 193 G HA2 -0.204 3.785 3.960 0.049 0.000 0.226 193 G HA3 -0.204 3.785 3.960 0.049 0.000 0.226 193 G C 0.356 175.404 174.900 0.246 0.000 0.992 193 G CA 0.210 45.395 45.100 0.142 0.000 0.632 193 G HN 0.739 nan 8.290 nan 0.000 0.511 194 D N 0.931 121.396 120.400 0.108 0.000 2.346 194 D HA 0.149 4.819 4.640 0.049 0.000 0.206 194 D C 1.887 178.224 176.300 0.061 0.000 1.001 194 D CA 0.987 55.039 54.000 0.087 0.000 0.871 194 D CB 0.226 41.029 40.800 0.005 0.000 0.943 194 D HN 0.688 nan 8.370 nan 0.000 0.518 195 S N -0.786 114.951 115.700 0.062 0.000 2.573 195 S HA 0.353 4.853 4.470 0.049 0.000 0.277 195 S C 1.480 176.110 174.600 0.050 0.000 1.346 195 S CA 0.392 58.643 58.200 0.085 0.000 1.034 195 S CB 1.625 64.962 63.200 0.228 0.000 0.879 195 S HN 0.345 nan 8.310 nan 0.000 0.528 196 G N 1.723 110.517 108.800 -0.010 0.000 2.284 196 G HA2 -0.145 3.845 3.960 0.049 0.000 0.247 196 G HA3 -0.145 3.845 3.960 0.049 0.000 0.247 196 G C 0.601 175.511 174.900 0.017 0.000 1.012 196 G CA 0.204 45.264 45.100 -0.066 0.000 0.618 196 G HN 1.453 nan 8.290 nan 0.000 0.521 197 G N 0.827 109.657 108.800 0.050 0.000 2.588 197 G HA2 0.635 4.625 3.960 0.049 0.000 0.281 197 G HA3 0.635 4.625 3.960 0.049 0.000 0.281 197 G C -2.217 172.735 174.900 0.088 0.000 1.236 197 G CA -0.366 44.779 45.100 0.075 0.000 0.969 197 G HN 0.349 nan 8.290 nan 0.000 0.504 198 P HA 0.245 nan 4.420 nan 0.000 0.284 198 P C -0.938 176.382 177.300 0.034 0.000 1.253 198 P CA -0.519 62.636 63.100 0.092 0.000 0.800 198 P CB 1.837 33.652 31.700 0.191 0.000 0.961 199 L N 2.999 124.218 121.223 -0.007 0.000 2.264 199 L HA 0.343 4.713 4.340 0.049 0.000 0.287 199 L C -0.368 176.423 176.870 -0.132 0.000 1.039 199 L CA 0.083 54.812 54.840 -0.185 0.000 0.829 199 L CB 0.459 42.191 42.059 -0.545 0.000 1.211 199 L HN 0.207 nan 8.230 nan 0.000 0.427 200 S N 4.117 119.793 115.700 -0.039 0.000 2.457 200 S HA 0.552 5.052 4.470 0.049 0.000 0.289 200 S C -0.583 174.220 174.600 0.337 0.000 1.163 200 S CA -0.509 57.802 58.200 0.185 0.000 1.078 200 S CB 0.640 64.083 63.200 0.405 0.000 0.987 200 S HN 0.704 nan 8.310 nan 0.000 0.482 201 c N 5.243 124.012 118.600 0.280 0.000 2.456 201 c HA 0.664 5.263 4.570 0.049 0.000 0.325 201 c C -2.388 171.823 174.090 0.202 0.000 1.217 201 c CA -1.691 54.770 56.329 0.219 0.000 1.687 201 c CB 1.481 43.933 42.510 -0.097 0.000 2.270 201 c HN 0.579 nan 8.230 nan 0.000 0.499 202 P HA 0.423 nan 4.420 nan 0.000 0.286 202 P C -1.322 175.891 177.300 -0.145 0.000 1.269 202 P CA 0.042 62.815 63.100 -0.545 0.000 0.787 202 P CB 1.071 32.343 31.700 -0.712 0.000 0.920 203 V N 3.406 123.264 119.914 -0.094 0.000 2.612 203 V HA 0.176 4.326 4.120 0.049 0.000 0.301 203 V C 0.306 176.388 176.094 -0.020 0.000 1.059 203 V CA -0.714 61.585 62.300 -0.002 0.000 0.886 203 V CB 1.319 33.182 31.823 0.067 0.000 1.007 203 V HN 0.546 nan 8.190 nan 0.000 0.426 204 E N 3.329 123.493 120.200 -0.060 0.000 2.328 204 E HA -0.292 4.087 4.350 0.049 0.000 0.233 204 E C 1.323 177.890 176.600 -0.054 0.000 1.219 204 E CA 1.251 57.623 56.400 -0.047 0.000 0.717 204 E CB -1.326 28.361 29.700 -0.021 0.000 1.210 204 E HN 1.763 nan 8.360 nan 0.000 0.381 205 G N -1.335 107.397 108.800 -0.114 0.000 2.199 205 G HA2 -0.337 3.653 3.960 0.049 0.000 0.254 205 G HA3 -0.337 3.653 3.960 0.049 0.000 0.254 205 G C 0.403 175.212 174.900 -0.151 0.000 0.982 205 G CA 0.611 45.641 45.100 -0.117 0.000 0.632 205 G HN 0.299 nan 8.290 nan 0.000 0.529 206 L N -1.940 119.185 121.223 -0.162 0.000 2.299 206 L HA 0.869 5.239 4.340 0.049 0.000 0.268 206 L C -0.088 176.570 176.870 -0.353 0.000 1.012 206 L CA -1.471 53.283 54.840 -0.143 0.000 0.816 206 L CB 1.016 43.045 42.059 -0.050 0.000 1.355 206 L HN 0.114 nan 8.230 nan 0.000 0.457 207 W N -0.671 120.599 121.300 -0.051 0.000 2.702 207 W HA 0.567 5.258 4.660 0.051 0.000 0.331 207 W C -1.010 175.312 176.519 -0.329 0.000 1.049 207 W CA -0.206 57.122 57.345 -0.029 0.000 1.230 207 W CB 1.158 30.657 29.460 0.066 0.000 1.408 207 W HN 0.087 nan 8.180 nan 0.000 0.492 208 Y N 2.031 122.394 120.300 0.105 0.000 2.524 208 Y HA 0.476 5.056 4.550 0.049 0.000 0.344 208 Y C -0.198 175.627 175.900 -0.124 0.000 1.012 208 Y CA -1.368 56.724 58.100 -0.013 0.000 1.068 208 Y CB 1.555 40.115 38.460 0.167 0.000 1.249 208 Y HN 0.157 nan 8.280 nan 0.000 0.468 209 L N 2.231 123.433 121.223 -0.035 0.000 2.385 209 L HA 0.234 4.604 4.340 0.049 0.000 0.285 209 L C 0.760 177.562 176.870 -0.113 0.000 1.125 209 L CA 0.824 55.608 54.840 -0.093 0.000 0.890 209 L CB -0.319 41.689 42.059 -0.084 0.000 1.251 209 L HN 0.806 nan 8.230 nan 0.000 0.445 210 T N 2.522 116.890 114.554 -0.310 0.000 2.896 210 T HA 0.246 4.626 4.350 0.049 0.000 0.263 210 T C 0.669 175.231 174.700 -0.230 0.000 1.050 210 T CA 0.860 62.637 62.100 -0.537 0.000 1.140 210 T CB 0.024 68.324 68.868 -0.947 0.000 0.877 210 T HN 0.687 nan 8.240 nan 0.000 0.457 211 G N -0.169 108.534 108.800 -0.163 0.000 2.672 211 G HA2 0.682 4.672 3.960 0.049 0.000 0.292 211 G HA3 0.682 4.672 3.960 0.049 0.000 0.292 211 G C -1.753 173.211 174.900 0.108 0.000 1.375 211 G CA -0.769 44.325 45.100 -0.010 0.000 0.890 211 G HN 0.267 nan 8.290 nan 0.000 0.476 212 I N 0.958 121.639 120.570 0.184 0.000 2.447 212 I HA 0.231 4.431 4.170 0.049 0.000 0.287 212 I C 0.022 176.216 176.117 0.127 0.000 1.023 212 I CA -0.989 60.394 61.300 0.138 0.000 1.083 212 I CB 2.264 40.298 38.000 0.056 0.000 1.245 212 I HN 0.135 nan 8.210 nan 0.000 0.434 213 V N 5.557 125.509 119.914 0.064 0.000 2.509 213 V HA -0.030 4.119 4.120 0.049 0.000 0.297 213 V C 0.718 176.745 176.094 -0.112 0.000 1.014 213 V CA 0.681 62.843 62.300 -0.230 0.000 1.127 213 V CB 0.688 32.389 31.823 -0.203 0.000 0.925 213 V HN 0.909 nan 8.190 nan 0.000 0.480 214 S N 5.653 121.221 115.700 -0.221 0.000 3.006 214 S HA 0.446 4.945 4.470 0.049 0.000 0.225 214 S C -0.064 174.450 174.600 -0.144 0.000 1.097 214 S CA -0.660 57.519 58.200 -0.034 0.000 1.260 214 S CB 0.564 63.723 63.200 -0.068 0.000 1.085 214 S HN 0.824 nan 8.310 nan 0.000 0.568 215 W N 1.091 122.316 121.300 -0.124 0.000 2.126 215 W HA 0.583 5.270 4.660 0.045 0.000 0.346 215 W C -0.071 176.342 176.519 -0.177 0.000 1.279 215 W CA -0.130 57.088 57.345 -0.213 0.000 1.259 215 W CB -0.879 28.512 29.460 -0.114 0.000 1.133 215 W HN 0.928 nan 8.180 nan 0.000 0.592 216 G N 1.194 110.120 108.800 0.209 0.000 2.343 216 G HA2 -0.044 3.946 3.960 0.049 0.000 0.298 216 G HA3 -0.044 3.946 3.960 0.049 0.000 0.298 216 G C -0.658 174.282 174.900 0.066 0.000 1.644 216 G CA -0.567 44.638 45.100 0.175 0.000 0.958 216 G HN 0.414 nan 8.290 nan 0.000 0.702 217 D N 0.144 120.598 120.400 0.090 0.000 2.324 217 D HA 0.287 4.957 4.640 0.049 0.000 0.212 217 D C 1.911 178.226 176.300 0.026 0.000 0.984 217 D CA 1.085 55.110 54.000 0.041 0.000 0.885 217 D CB 0.332 41.161 40.800 0.048 0.000 0.996 217 D HN 0.853 nan 8.370 nan 0.000 0.505 218 A N 0.557 123.395 122.820 0.030 0.000 2.531 218 A HA 0.185 4.535 4.320 0.049 0.000 0.236 218 A C 0.350 177.933 177.584 -0.002 0.000 1.062 218 A CA 0.080 52.127 52.037 0.017 0.000 0.760 218 A CB 0.216 19.225 19.000 0.015 0.000 0.995 218 A HN 0.384 nan 8.150 nan 0.000 0.501 219 c N 2.851 121.458 118.600 0.011 0.000 3.002 219 c HA 0.632 5.232 4.570 0.049 0.000 0.248 219 c C 1.079 175.176 174.090 0.013 0.000 1.153 219 c CA 0.504 56.841 56.329 0.012 0.000 1.502 219 c CB -1.118 41.416 42.510 0.040 0.000 1.805 219 c HN 2.271 nan 8.230 nan 0.000 0.450 220 G N 3.207 112.007 108.800 0.001 0.000 2.159 220 G HA2 0.082 4.072 3.960 0.049 0.000 0.227 220 G HA3 0.082 4.072 3.960 0.049 0.000 0.227 220 G C 0.352 175.256 174.900 0.006 0.000 0.986 220 G CA 0.172 45.273 45.100 0.003 0.000 0.651 220 G HN 1.715 nan 8.290 nan 0.000 0.523 221 A N 0.566 123.391 122.820 0.008 0.000 2.445 221 A HA 0.628 4.977 4.320 0.049 0.000 0.242 221 A C 1.091 178.681 177.584 0.010 0.000 1.075 221 A CA 0.663 52.707 52.037 0.012 0.000 0.777 221 A CB 0.097 19.108 19.000 0.018 0.000 1.013 221 A HN 1.429 nan 8.150 nan 0.000 0.493 222 R N 1.826 122.333 120.500 0.012 0.000 2.734 222 R HA 0.139 4.509 4.340 0.049 0.000 0.266 222 R C -0.370 175.939 176.300 0.015 0.000 1.044 222 R CA 0.172 56.279 56.100 0.012 0.000 1.128 222 R CB 0.028 30.335 30.300 0.012 0.000 1.010 222 R HN 0.716 nan 8.270 nan 0.000 0.461 223 N N 0.478 119.187 118.700 0.014 0.000 2.747 223 N HA -0.149 4.620 4.740 0.049 0.000 0.249 223 N C -1.019 174.505 175.510 0.023 0.000 1.107 223 N CA 1.012 54.074 53.050 0.020 0.000 0.707 223 N CB -0.513 37.989 38.487 0.025 0.000 1.054 223 N HN 0.681 nan 8.380 nan 0.000 0.555 224 R N -0.818 119.688 120.500 0.010 0.000 2.638 224 R HA 0.250 4.620 4.340 0.049 0.000 0.261 224 R C -2.518 173.760 176.300 -0.036 0.000 1.515 224 R CA -1.021 55.079 56.100 0.000 0.000 1.623 224 R CB 1.033 31.340 30.300 0.012 0.000 1.347 224 R HN 0.133 nan 8.270 nan 0.000 0.705 225 P HA 0.045 nan 4.420 nan 0.000 0.269 225 P C 0.583 177.824 177.300 -0.099 0.000 1.215 225 P CA 0.042 63.118 63.100 -0.039 0.000 0.780 225 P CB 0.781 32.474 31.700 -0.012 0.000 0.898 226 G N 0.827 109.581 108.800 -0.076 0.000 2.414 226 G HA2 0.323 4.313 3.960 0.049 0.000 0.236 226 G HA3 0.323 4.313 3.960 0.049 0.000 0.236 226 G C -0.419 174.307 174.900 -0.291 0.000 1.293 226 G CA -0.292 44.668 45.100 -0.234 0.000 0.869 226 G HN 0.359 nan 8.290 nan 0.000 0.556 227 V N 2.490 122.023 119.914 -0.635 0.000 2.483 227 V HA 0.496 4.646 4.120 0.049 0.000 0.295 227 V C -0.897 174.801 176.094 -0.660 0.000 1.035 227 V CA -0.575 61.375 62.300 -0.584 0.000 0.896 227 V CB 1.072 32.246 31.823 -1.081 0.000 0.986 227 V HN 0.628 nan 8.190 nan 0.000 0.447 228 Y N 0.765 120.949 120.300 -0.193 0.000 2.477 228 Y HA 0.481 5.062 4.550 0.051 0.000 0.347 228 Y C 0.590 176.466 175.900 -0.040 0.000 0.981 228 Y CA -0.863 57.174 58.100 -0.105 0.000 1.033 228 Y CB 2.009 40.415 38.460 -0.089 0.000 1.245 228 Y HN 0.521 nan 8.280 nan 0.000 0.455 229 T N 4.237 118.871 114.554 0.132 0.000 2.851 229 T HA 0.312 4.692 4.350 0.049 0.000 0.298 229 T C 0.076 174.876 174.700 0.166 0.000 0.977 229 T CA -0.425 61.763 62.100 0.146 0.000 1.126 229 T CB 0.081 69.007 68.868 0.097 0.000 0.916 229 T HN 0.356 nan 8.240 nan 0.000 0.529 230 L N 3.105 124.430 121.223 0.171 0.000 2.418 230 L HA 0.219 4.589 4.340 0.049 0.000 0.274 230 L C 1.703 178.691 176.870 0.196 0.000 1.135 230 L CA -0.527 54.395 54.840 0.136 0.000 0.870 230 L CB 0.484 42.603 42.059 0.100 0.000 1.154 230 L HN 0.856 nan 8.230 nan 0.000 0.462 231 A N 2.351 125.264 122.820 0.155 0.000 1.978 231 A HA -0.186 4.163 4.320 0.049 0.000 0.220 231 A C 2.335 180.029 177.584 0.183 0.000 1.170 231 A CA 1.833 53.988 52.037 0.197 0.000 0.636 231 A CB -0.481 18.601 19.000 0.137 0.000 0.810 231 A HN 0.868 nan 8.150 nan 0.000 0.448 232 S N -0.325 115.459 115.700 0.139 0.000 2.400 232 S HA -0.147 4.352 4.470 0.049 0.000 0.232 232 S C 1.879 176.466 174.600 -0.021 0.000 1.025 232 S CA 1.622 59.875 58.200 0.088 0.000 0.993 232 S CB -0.744 62.518 63.200 0.104 0.000 0.808 232 S HN 0.425 nan 8.310 nan 0.000 0.478 233 S N 0.380 116.012 115.700 -0.112 0.000 2.474 233 S HA 0.073 4.572 4.470 0.049 0.000 0.235 233 S C 0.354 174.437 174.600 -0.862 0.000 0.997 233 S CA 0.750 58.674 58.200 -0.460 0.000 0.949 233 S CB -0.332 62.534 63.200 -0.556 0.000 0.766 233 S HN 0.751 nan 8.310 nan 0.000 0.517 234 Y N -0.404 119.929 120.300 0.056 0.000 2.641 234 Y HA 0.518 5.099 4.550 0.052 0.000 0.248 234 Y C 1.677 177.700 175.900 0.205 0.000 1.170 234 Y CA -0.587 57.597 58.100 0.141 0.000 1.201 234 Y CB -0.456 38.092 38.460 0.147 0.000 1.232 234 Y HN 0.173 nan 8.280 nan 0.000 0.537 235 A N -0.276 122.639 122.820 0.159 0.000 1.908 235 A HA -0.225 4.125 4.320 0.049 0.000 0.218 235 A C 2.458 180.118 177.584 0.127 0.000 1.181 235 A CA 2.284 54.403 52.037 0.137 0.000 0.627 235 A CB -0.773 18.276 19.000 0.082 0.000 0.818 235 A HN 0.353 nan 8.150 nan 0.000 0.445 236 S N -2.073 113.700 115.700 0.122 0.000 2.368 236 S HA -0.190 4.310 4.470 0.049 0.000 0.224 236 S C 1.700 176.408 174.600 0.180 0.000 1.029 236 S CA 1.570 59.838 58.200 0.114 0.000 0.988 236 S CB -0.492 62.763 63.200 0.093 0.000 0.838 236 S HN 0.740 nan 8.310 nan 0.000 0.462 237 W N 1.844 123.197 121.300 0.088 0.000 2.358 237 W HA 0.009 4.697 4.660 0.047 0.000 0.303 237 W C 1.739 178.301 176.519 0.071 0.000 1.208 237 W CA 1.383 58.807 57.345 0.131 0.000 1.274 237 W CB -0.514 29.134 29.460 0.312 0.000 1.138 237 W HN 0.305 nan 8.180 nan 0.000 0.515 238 I N 0.346 121.014 120.570 0.162 0.000 2.179 238 I HA -0.376 3.823 4.170 0.049 0.000 0.242 238 I C 2.688 178.658 176.117 -0.245 0.000 1.088 238 I CA 2.070 63.284 61.300 -0.144 0.000 1.357 238 I CB -0.841 37.189 38.000 0.051 0.000 1.051 238 I HN 0.126 nan 8.210 nan 0.000 0.409 239 Q N 0.236 119.971 119.800 -0.110 0.000 2.084 239 Q HA -0.232 4.137 4.340 0.049 0.000 0.202 239 Q C 2.345 178.244 176.000 -0.168 0.000 0.978 239 Q CA 2.082 57.810 55.803 -0.126 0.000 0.844 239 Q CB -0.055 28.653 28.738 -0.050 0.000 0.898 239 Q HN 0.404 nan 8.270 nan 0.000 0.426 240 S N -0.176 115.436 115.700 -0.148 0.000 2.359 240 S HA -0.156 4.344 4.470 0.049 0.000 0.224 240 S C 1.847 176.290 174.600 -0.261 0.000 1.035 240 S CA 1.251 59.356 58.200 -0.157 0.000 1.018 240 S CB -0.076 63.069 63.200 -0.092 0.000 0.876 240 S HN 0.276 nan 8.310 nan 0.000 0.448 241 K N 1.149 121.280 120.400 -0.448 0.000 2.026 241 K HA -0.040 4.309 4.320 0.049 0.000 0.208 241 K C 2.312 178.616 176.600 -0.494 0.000 1.048 241 K CA 1.622 57.590 56.287 -0.532 0.000 0.929 241 K CB -1.379 30.587 32.500 -0.889 0.000 0.713 241 K HN 0.592 nan 8.250 nan 0.000 0.439 242 V N -1.137 118.411 119.914 -0.609 0.000 2.548 242 V HA -0.106 4.044 4.120 0.049 0.000 0.249 242 V C 1.976 177.869 176.094 -0.334 0.000 1.055 242 V CA 1.830 63.717 62.300 -0.688 0.000 1.065 242 V CB -1.076 30.179 31.823 -0.946 0.000 0.681 242 V HN 0.090 nan 8.190 nan 0.000 0.462 243 T N 0.376 114.784 114.554 -0.243 0.000 2.777 243 T HA -0.155 4.224 4.350 0.049 0.000 0.266 243 T C 1.798 176.442 174.700 -0.093 0.000 1.040 243 T CA 2.009 64.031 62.100 -0.131 0.000 1.141 243 T CB -0.221 68.585 68.868 -0.103 0.000 0.868 243 T HN 0.755 nan 8.240 nan 0.000 0.444 244 E N 0.481 120.616 120.200 -0.109 0.000 2.072 244 E HA -0.038 4.342 4.350 0.049 0.000 0.191 244 E C 2.014 178.594 176.600 -0.033 0.000 0.985 244 E CA 0.778 57.139 56.400 -0.064 0.000 0.801 244 E CB -0.073 29.584 29.700 -0.071 0.000 0.750 244 E HN 0.416 nan 8.360 nan 0.000 0.452 245 L N -0.495 120.704 121.223 -0.039 0.000 2.270 245 L HA 0.050 4.420 4.340 0.049 0.000 0.210 245 L C 1.398 178.343 176.870 0.126 0.000 1.104 245 L CA 0.503 55.380 54.840 0.061 0.000 0.804 245 L CB 0.313 42.452 42.059 0.132 0.000 0.937 245 L HN 0.103 nan 8.230 nan 0.000 0.450 246 Q N 0.720 120.579 119.800 0.098 0.000 3.662 246 Q HA 0.236 4.606 4.340 0.049 0.000 0.237 246 Q C -2.509 173.530 176.000 0.065 0.000 0.895 246 Q CA -1.565 54.328 55.803 0.149 0.000 0.767 246 Q CB 1.284 30.250 28.738 0.379 0.000 1.469 246 Q HN -0.051 nan 8.270 nan 0.000 0.424 247 P HA 0.063 nan 4.420 nan 0.000 0.265 247 P C -0.051 177.263 177.300 0.023 0.000 1.193 247 P CA 0.389 63.494 63.100 0.008 0.000 0.765 247 P CB 0.511 32.214 31.700 0.004 0.000 0.823 248 R N 0.000 120.509 120.500 0.016 0.000 2.786 248 R HA 0.000 4.370 4.340 0.049 0.000 0.208 248 R CA 0.000 56.115 56.100 0.025 0.000 0.921 248 R CB 0.000 30.316 30.300 0.026 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535