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 3al4_1_K DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.003 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 8 T N 0.054 114.606 114.554 -0.004 0.000 2.930 8 T HA 0.569 4.913 4.350 -0.009 0.000 0.313 8 T C -0.894 173.803 174.700 -0.005 0.000 1.019 8 T CA -0.692 61.405 62.100 -0.005 0.000 1.004 8 T CB 1.994 70.858 68.868 -0.007 0.000 0.987 8 T HN 0.081 nan 8.240 nan 0.000 0.456 9 L N 2.987 124.208 121.223 -0.004 0.000 2.341 9 L HA 0.846 5.181 4.340 -0.009 0.000 0.278 9 L C -1.105 175.763 176.870 -0.004 0.000 1.005 9 L CA -0.597 54.242 54.840 -0.003 0.000 0.818 9 L CB 1.091 43.151 42.059 0.000 0.000 1.259 9 L HN 0.973 nan 8.230 nan 0.000 0.418 10 C N 5.231 124.527 119.300 -0.007 0.000 2.888 10 C HA 0.638 5.093 4.460 -0.009 0.000 0.308 10 C C -0.525 174.460 174.990 -0.009 0.000 1.213 10 C CA -1.095 57.917 59.018 -0.010 0.000 1.461 10 C CB 1.842 29.570 27.740 -0.020 0.000 1.934 10 C HN 0.683 nan 8.230 nan 0.000 0.474 11 I N 1.322 121.889 120.570 -0.004 0.000 2.420 11 I HA 0.703 4.868 4.170 -0.009 0.000 0.282 11 I C -0.052 176.060 176.117 -0.009 0.000 1.019 11 I CA 0.008 61.312 61.300 0.007 0.000 1.130 11 I CB 0.866 38.885 38.000 0.032 0.000 1.262 11 I HN 0.783 nan 8.210 nan 0.000 0.454 12 G N 5.503 114.269 108.800 -0.057 0.000 2.513 12 G HA2 0.591 4.546 3.960 -0.009 0.000 0.317 12 G HA3 0.591 4.546 3.960 -0.009 0.000 0.317 12 G C -0.667 174.143 174.900 -0.150 0.000 1.277 12 G CA -0.588 44.389 45.100 -0.206 0.000 0.955 12 G HN 0.671 nan 8.290 nan 0.000 0.484 13 Y N 0.233 120.553 120.300 0.034 0.000 2.414 13 Y HA 0.555 5.100 4.550 -0.008 0.000 0.421 13 Y C 0.885 176.838 175.900 0.087 0.000 1.365 13 Y CA -0.868 57.271 58.100 0.065 0.000 1.949 13 Y CB -0.020 38.478 38.460 0.064 0.000 1.747 13 Y HN 0.639 nan 8.280 nan 0.000 0.649 14 H N -0.073 119.154 119.070 0.262 0.000 2.495 14 H HA 0.709 5.259 4.556 -0.009 0.000 0.350 14 H C -1.091 174.338 175.328 0.169 0.000 1.202 14 H CA -0.168 55.974 56.048 0.156 0.000 1.322 14 H CB 1.089 30.944 29.762 0.155 0.000 1.544 14 H HN 0.927 nan 8.280 nan 0.000 0.565 15 A N 2.885 125.418 122.820 -0.479 0.000 2.612 15 A HA 0.533 4.847 4.320 -0.009 0.000 0.293 15 A C -1.402 175.999 177.584 -0.305 0.000 1.075 15 A CA -0.430 51.493 52.037 -0.190 0.000 0.680 15 A CB 1.479 20.410 19.000 -0.115 0.000 1.279 15 A HN 1.021 nan 8.150 nan 0.000 0.411 16 N N -0.829 117.830 118.700 -0.068 0.000 3.387 16 N HA 0.208 4.943 4.740 -0.009 0.000 0.294 16 N C -0.649 174.850 175.510 -0.019 0.000 1.519 16 N CA -0.129 52.906 53.050 -0.026 0.000 0.875 16 N CB -0.061 38.480 38.487 0.090 0.000 1.657 16 N HN 0.483 nan 8.380 nan 0.000 0.527 17 N N -1.322 117.369 118.700 -0.014 0.000 2.362 17 N HA 0.104 4.839 4.740 -0.009 0.000 0.204 17 N C -0.534 174.961 175.510 -0.026 0.000 1.166 17 N CA -0.264 52.776 53.050 -0.018 0.000 0.831 17 N CB -0.161 38.319 38.487 -0.012 0.000 1.008 17 N HN 0.476 nan 8.380 nan 0.000 0.472 18 S N -0.055 115.621 115.700 -0.040 0.000 2.549 18 S HA 0.163 4.628 4.470 -0.009 0.000 0.279 18 S C 1.047 175.627 174.600 -0.033 0.000 1.321 18 S CA -0.123 58.043 58.200 -0.057 0.000 1.054 18 S CB 0.318 63.454 63.200 -0.106 0.000 0.899 18 S HN 0.527 nan 8.310 nan 0.000 0.497 19 T N 0.692 115.229 114.554 -0.028 0.000 3.044 19 T HA 0.226 4.570 4.350 -0.009 0.000 0.260 19 T C -0.202 174.489 174.700 -0.016 0.000 1.019 19 T CA -0.528 61.562 62.100 -0.017 0.000 0.921 19 T CB -0.200 68.660 68.868 -0.013 0.000 1.053 19 T HN 0.481 nan 8.240 nan 0.000 0.533 20 D N 4.088 124.475 120.400 -0.022 0.000 2.533 20 D HA 0.218 4.853 4.640 -0.009 0.000 0.236 20 D C 0.420 176.715 176.300 -0.007 0.000 1.137 20 D CA 0.813 54.805 54.000 -0.014 0.000 0.867 20 D CB 0.952 41.741 40.800 -0.018 0.000 1.170 20 D HN 0.555 nan 8.370 nan 0.000 0.474 21 T N -1.344 113.207 114.554 -0.004 0.000 2.861 21 T HA 0.640 4.984 4.350 -0.009 0.000 0.287 21 T C 0.032 174.731 174.700 -0.002 0.000 1.003 21 T CA -0.960 61.139 62.100 -0.003 0.000 0.977 21 T CB 1.407 70.272 68.868 -0.004 0.000 0.996 21 T HN 0.202 nan 8.240 nan 0.000 0.448 22 V N -0.845 119.068 119.914 -0.001 0.000 3.158 22 V HA 0.836 4.951 4.120 -0.009 0.000 0.315 22 V C -1.339 174.751 176.094 -0.006 0.000 1.148 22 V CA -0.989 61.310 62.300 -0.002 0.000 1.042 22 V CB 2.140 33.965 31.823 0.002 0.000 1.101 22 V HN 0.882 nan 8.190 nan 0.000 0.448 23 D N 0.744 121.138 120.400 -0.010 0.000 2.350 23 D HA 0.769 5.404 4.640 -0.009 0.000 0.238 23 D C -0.120 176.173 176.300 -0.013 0.000 0.989 23 D CA 0.170 54.162 54.000 -0.013 0.000 0.921 23 D CB 2.267 43.057 40.800 -0.017 0.000 1.297 23 D HN 1.121 nan 8.370 nan 0.000 0.490 24 T N -3.384 111.162 114.554 -0.013 0.000 2.773 24 T HA 0.366 4.711 4.350 -0.009 0.000 0.278 24 T C 1.156 175.847 174.700 -0.015 0.000 1.011 24 T CA -0.627 61.465 62.100 -0.013 0.000 1.014 24 T CB 0.488 69.349 68.868 -0.012 0.000 1.293 24 T HN -0.026 nan 8.240 nan 0.000 0.554 25 V N 0.659 120.565 119.914 -0.014 0.000 2.515 25 V HA 0.024 4.139 4.120 -0.009 0.000 0.250 25 V C 2.205 178.291 176.094 -0.013 0.000 1.058 25 V CA 1.362 63.653 62.300 -0.015 0.000 1.064 25 V CB -1.136 30.679 31.823 -0.014 0.000 0.675 25 V HN 0.709 nan 8.190 nan 0.000 0.461 26 L N -1.089 120.127 121.223 -0.012 0.000 2.590 26 L HA 0.393 4.728 4.340 -0.009 0.000 0.227 26 L C 0.757 177.621 176.870 -0.010 0.000 1.099 26 L CA 0.343 55.177 54.840 -0.011 0.000 0.872 26 L CB 0.307 42.359 42.059 -0.011 0.000 1.088 26 L HN 0.333 nan 8.230 nan 0.000 0.479 27 E N 0.324 120.517 120.200 -0.011 0.000 2.372 27 E HA 0.406 4.750 4.350 -0.009 0.000 0.279 27 E C -1.276 175.318 176.600 -0.010 0.000 0.946 27 E CA -0.613 55.782 56.400 -0.010 0.000 0.769 27 E CB 2.142 31.837 29.700 -0.009 0.000 1.230 27 E HN -0.015 nan 8.360 nan 0.000 0.442 28 K N 1.514 121.908 120.400 -0.010 0.000 2.316 28 K HA 0.466 4.781 4.320 -0.009 0.000 0.234 28 K C -0.340 176.255 176.600 -0.008 0.000 1.054 28 K CA -1.136 55.145 56.287 -0.010 0.000 0.879 28 K CB 0.526 33.019 32.500 -0.012 0.000 1.252 28 K HN 0.436 nan 8.250 nan 0.000 0.471 29 N N 0.650 119.345 118.700 -0.008 0.000 2.722 29 N HA -0.165 4.570 4.740 -0.009 0.000 0.274 29 N C -1.129 174.378 175.510 -0.004 0.000 0.987 29 N CA 0.467 53.513 53.050 -0.006 0.000 0.817 29 N CB -0.854 37.629 38.487 -0.006 0.000 0.921 29 N HN 0.240 nan 8.380 nan 0.000 0.565 30 V N 1.464 121.376 119.914 -0.004 0.000 2.383 30 V HA 0.132 4.247 4.120 -0.009 0.000 0.275 30 V C 0.869 176.964 176.094 0.001 0.000 1.036 30 V CA -0.486 61.813 62.300 -0.001 0.000 0.889 30 V CB 1.758 33.579 31.823 -0.003 0.000 0.985 30 V HN 0.216 nan 8.190 nan 0.000 0.459 31 T N 5.729 120.285 114.554 0.004 0.000 2.799 31 T HA 0.380 4.725 4.350 -0.009 0.000 0.296 31 T C 0.029 174.737 174.700 0.012 0.000 0.947 31 T CA -0.079 62.025 62.100 0.006 0.000 1.141 31 T CB 0.739 69.611 68.868 0.006 0.000 0.891 31 T HN 0.674 nan 8.240 nan 0.000 0.533 32 V N 1.191 121.112 119.914 0.012 0.000 2.919 32 V HA 0.619 4.733 4.120 -0.009 0.000 0.316 32 V C 1.333 177.436 176.094 0.016 0.000 1.077 32 V CA -0.595 61.721 62.300 0.026 0.000 0.977 32 V CB 1.265 33.107 31.823 0.032 0.000 1.039 32 V HN 0.850 nan 8.190 nan 0.000 0.441 33 T N -0.570 114.019 114.554 0.058 0.000 2.821 33 T HA 0.038 4.383 4.350 -0.009 0.000 0.267 33 T C 0.547 175.047 174.700 -0.334 0.000 1.046 33 T CA 1.528 63.621 62.100 -0.013 0.000 1.139 33 T CB -0.520 68.510 68.868 0.269 0.000 0.871 33 T HN 0.897 nan 8.240 nan 0.000 0.454 34 H N 0.031 119.115 119.070 0.024 0.000 2.961 34 H HA 0.721 5.272 4.556 -0.009 0.000 0.371 34 H C -0.651 174.680 175.328 0.004 0.000 1.190 34 H CA -0.402 55.650 56.048 0.007 0.000 1.138 34 H CB 2.215 31.969 29.762 -0.013 0.000 1.816 34 H HN 0.450 nan 8.280 nan 0.000 0.551 35 S N 0.138 115.908 115.700 0.116 0.000 2.615 35 S HA 0.687 5.152 4.470 -0.009 0.000 0.268 35 S C -1.256 173.375 174.600 0.052 0.000 1.146 35 S CA -0.494 57.746 58.200 0.066 0.000 0.818 35 S CB 0.922 64.145 63.200 0.039 0.000 1.111 35 S HN 0.952 nan 8.310 nan 0.000 0.465 36 V N -1.048 118.890 119.914 0.039 0.000 2.962 36 V HA 0.692 4.807 4.120 -0.009 0.000 0.313 36 V C -0.739 175.375 176.094 0.032 0.000 1.099 36 V CA -0.918 61.402 62.300 0.033 0.000 0.971 36 V CB 1.661 33.502 31.823 0.030 0.000 1.028 36 V HN 1.086 nan 8.190 nan 0.000 0.430 37 N N 1.632 120.351 118.700 0.031 0.000 2.422 37 N HA 0.504 5.239 4.740 -0.009 0.000 0.266 37 N C 0.329 175.870 175.510 0.052 0.000 1.007 37 N CA -0.698 52.374 53.050 0.037 0.000 0.941 37 N CB 1.523 40.028 38.487 0.030 0.000 1.115 37 N HN 0.809 nan 8.380 nan 0.000 0.492 38 L N 2.886 124.157 121.223 0.080 0.000 2.567 38 L HA 0.167 4.501 4.340 -0.009 0.000 0.225 38 L C 0.152 177.127 176.870 0.176 0.000 1.119 38 L CA 0.138 55.055 54.840 0.128 0.000 0.871 38 L CB 0.129 42.309 42.059 0.201 0.000 1.036 38 L HN 0.510 nan 8.230 nan 0.000 0.459 39 L N 0.668 121.968 121.223 0.128 0.000 2.272 39 L HA 0.356 4.691 4.340 -0.009 0.000 0.289 39 L C -0.029 176.888 176.870 0.079 0.000 1.032 39 L CA -0.290 54.624 54.840 0.123 0.000 0.810 39 L CB 1.076 43.176 42.059 0.069 0.000 1.205 39 L HN -0.115 nan 8.230 nan 0.000 0.422 40 E N 2.665 122.914 120.200 0.083 0.000 2.313 40 E HA 0.317 4.661 4.350 -0.009 0.000 0.276 40 E C -0.836 175.808 176.600 0.072 0.000 1.031 40 E CA 0.023 56.462 56.400 0.064 0.000 0.857 40 E CB 0.839 30.574 29.700 0.058 0.000 1.040 40 E HN 0.630 nan 8.360 nan 0.000 0.408 41 D N 3.082 123.521 120.400 0.065 0.000 2.785 41 D HA 0.190 4.825 4.640 -0.009 0.000 0.324 41 D C -0.714 175.635 176.300 0.082 0.000 1.523 41 D CA -0.433 53.613 54.000 0.078 0.000 0.789 41 D CB -0.188 40.644 40.800 0.054 0.000 1.171 41 D HN 0.197 nan 8.370 nan 0.000 0.447 42 K N 0.639 121.087 120.400 0.080 0.000 2.652 42 K HA 0.326 4.641 4.320 -0.009 0.000 0.249 42 K C -1.414 175.217 176.600 0.052 0.000 0.986 42 K CA -0.581 55.722 56.287 0.027 0.000 0.867 42 K CB 1.269 33.761 32.500 -0.013 0.000 1.201 42 K HN 0.345 nan 8.250 nan 0.000 0.450 43 H N -0.101 118.973 119.070 0.006 0.000 2.567 43 H HA 0.296 4.846 4.556 -0.009 0.000 0.345 43 H C 0.391 175.705 175.328 -0.022 0.000 1.169 43 H CA -0.894 55.151 56.048 -0.006 0.000 1.227 43 H CB 1.060 30.820 29.762 -0.002 0.000 1.607 43 H HN 0.604 nan 8.280 nan 0.000 0.534 44 N N 0.720 119.424 118.700 0.007 0.000 2.461 44 N HA 0.038 4.772 4.740 -0.009 0.000 0.188 44 N C 0.790 176.270 175.510 -0.050 0.000 1.134 44 N CA 0.079 53.085 53.050 -0.073 0.000 0.878 44 N CB 0.157 38.604 38.487 -0.067 0.000 0.972 44 N HN 0.991 nan 8.380 nan 0.000 0.456 45 G N 0.798 109.700 108.800 0.169 0.000 2.225 45 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.267 45 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.267 45 G C -0.431 174.507 174.900 0.063 0.000 1.024 45 G CA 0.396 45.626 45.100 0.215 0.000 0.784 45 G HN 0.492 nan 8.290 nan 0.000 0.507 46 K N -0.771 119.637 120.400 0.014 0.000 2.324 46 K HA 0.602 4.917 4.320 -0.009 0.000 0.253 46 K C -0.432 176.199 176.600 0.052 0.000 0.932 46 K CA -1.223 55.051 56.287 -0.021 0.000 0.799 46 K CB 1.738 34.099 32.500 -0.231 0.000 1.154 46 K HN -0.025 nan 8.250 nan 0.000 0.425 47 L N 3.445 124.732 121.223 0.105 0.000 2.363 47 L HA 0.170 4.505 4.340 -0.009 0.000 0.286 47 L C -0.398 176.579 176.870 0.178 0.000 1.106 47 L CA -0.109 54.818 54.840 0.145 0.000 0.859 47 L CB -0.382 41.780 42.059 0.172 0.000 1.223 47 L HN 0.709 nan 8.230 nan 0.000 0.446 48 c N 2.164 120.865 118.600 0.169 0.000 2.345 48 c HA 0.512 5.077 4.570 -0.009 0.000 0.370 48 c C 0.611 174.829 174.090 0.214 0.000 1.209 48 c CA -1.323 55.097 56.329 0.152 0.000 2.133 48 c CB 1.379 43.943 42.510 0.091 0.000 2.293 48 c HN 0.682 nan 8.230 nan 0.000 0.544 49 K N 0.792 121.281 120.400 0.148 0.000 2.295 49 K HA 0.244 4.559 4.320 -0.009 0.000 0.270 49 K C 0.344 177.042 176.600 0.163 0.000 1.011 49 K CA -0.538 55.841 56.287 0.153 0.000 0.953 49 K CB 0.358 32.907 32.500 0.080 0.000 0.956 49 K HN 0.385 nan 8.250 nan 0.000 0.477 50 L N 2.184 123.525 121.223 0.197 0.000 2.221 50 L HA 0.074 4.408 4.340 -0.009 0.000 0.202 50 L C 1.593 178.509 176.870 0.076 0.000 1.074 50 L CA 1.427 56.351 54.840 0.140 0.000 0.795 50 L CB -0.261 41.911 42.059 0.187 0.000 0.960 50 L HN 0.631 nan 8.230 nan 0.000 0.458 51 R N -1.563 118.980 120.500 0.072 0.000 1.835 51 R HA 0.383 4.718 4.340 -0.009 0.000 0.162 51 R C 1.287 177.611 176.300 0.040 0.000 1.911 51 R CA 0.669 56.795 56.100 0.044 0.000 1.491 51 R CB -0.755 29.566 30.300 0.035 0.000 1.166 51 R HN 0.258 nan 8.270 nan 0.000 0.478 52 G N 0.701 109.524 108.800 0.039 0.000 3.581 52 G HA2 0.230 4.185 3.960 -0.009 0.000 0.248 52 G HA3 0.230 4.185 3.960 -0.009 0.000 0.248 52 G C -0.276 174.646 174.900 0.037 0.000 1.037 52 G CA -0.160 44.961 45.100 0.034 0.000 0.902 52 G HN -0.009 nan 8.290 nan 0.000 0.512 53 V N 1.674 121.614 119.914 0.044 0.000 2.481 53 V HA 0.714 4.829 4.120 -0.009 0.000 0.286 53 V C 0.677 176.798 176.094 0.045 0.000 1.042 53 V CA -0.791 61.533 62.300 0.042 0.000 0.928 53 V CB 1.228 33.074 31.823 0.037 0.000 0.986 53 V HN 0.353 nan 8.190 nan 0.000 0.462 54 A N 7.261 130.093 122.820 0.021 0.000 2.322 54 A HA 0.732 5.047 4.320 -0.009 0.000 0.269 54 A C -2.236 175.280 177.584 -0.113 0.000 1.094 54 A CA -1.476 50.545 52.037 -0.027 0.000 0.807 54 A CB 0.176 19.157 19.000 -0.032 0.000 1.047 54 A HN 0.672 nan 8.150 nan 0.000 0.487 55 P HA 0.226 nan 4.420 nan 0.000 0.274 55 P C -0.806 176.224 177.300 -0.450 0.000 1.237 55 P CA -0.337 62.352 63.100 -0.685 0.000 0.793 55 P CB 0.697 31.671 31.700 -1.210 0.000 0.977 56 L N 3.078 123.938 121.223 -0.604 0.000 2.268 56 L HA 0.269 4.604 4.340 -0.009 0.000 0.289 56 L C -0.028 176.442 176.870 -0.666 0.000 1.064 56 L CA -0.243 54.127 54.840 -0.782 0.000 0.824 56 L CB -0.762 40.327 42.059 -1.616 0.000 1.202 56 L HN 0.400 nan 8.230 nan 0.000 0.433 57 H N 6.023 124.773 119.070 -0.534 0.000 2.552 57 H HA 0.250 4.801 4.556 -0.009 0.000 0.311 57 H C 0.384 175.457 175.328 -0.425 0.000 1.071 57 H CA -0.144 55.658 56.048 -0.409 0.000 1.307 57 H CB 1.348 30.945 29.762 -0.276 0.000 1.416 57 H HN 0.781 nan 8.280 nan 0.000 0.464 58 L N 4.061 124.933 121.223 -0.586 0.000 2.529 58 L HA 0.124 4.459 4.340 -0.009 0.000 0.223 58 L C 1.852 178.585 176.870 -0.228 0.000 1.113 58 L CA 0.548 55.126 54.840 -0.436 0.000 0.861 58 L CB -0.081 41.701 42.059 -0.461 0.000 1.012 58 L HN 0.939 nan 8.230 nan 0.000 0.461 59 G N 1.483 110.162 108.800 -0.202 0.000 2.602 59 G HA2 -0.483 3.472 3.960 -0.009 0.000 0.310 59 G HA3 -0.483 3.472 3.960 -0.009 0.000 0.310 59 G C 0.833 175.701 174.900 -0.054 0.000 1.183 59 G CA 0.874 45.988 45.100 0.022 0.000 0.979 59 G HN 0.240 nan 8.290 nan 0.000 0.545 60 K N 0.682 121.067 120.400 -0.026 0.000 2.486 60 K HA 0.304 4.618 4.320 -0.009 0.000 0.194 60 K C 0.785 177.363 176.600 -0.036 0.000 1.033 60 K CA 0.860 57.133 56.287 -0.025 0.000 1.004 60 K CB -0.485 32.011 32.500 -0.007 0.000 0.798 60 K HN 0.617 nan 8.250 nan 0.000 0.495 61 c N 1.112 119.678 118.600 -0.055 0.000 2.401 61 c HA 0.515 5.080 4.570 -0.009 0.000 0.356 61 c C -0.219 173.825 174.090 -0.077 0.000 1.192 61 c CA -1.167 55.138 56.329 -0.040 0.000 2.028 61 c CB 1.039 43.549 42.510 0.000 0.000 2.344 61 c HN 0.626 nan 8.230 nan 0.000 0.525 62 N N 0.297 118.974 118.700 -0.038 0.000 2.525 62 N HA 0.420 5.155 4.740 -0.009 0.000 0.288 62 N C 0.706 176.225 175.510 0.014 0.000 1.242 62 N CA -0.857 52.167 53.050 -0.044 0.000 0.905 62 N CB 0.220 38.700 38.487 -0.012 0.000 1.258 62 N HN 0.370 nan 8.380 nan 0.000 0.551 63 I N -0.179 120.399 120.570 0.013 0.000 2.145 63 I HA -0.328 3.836 4.170 -0.009 0.000 0.244 63 I C 2.252 178.441 176.117 0.120 0.000 1.075 63 I CA 2.033 63.388 61.300 0.092 0.000 1.332 63 I CB -1.964 36.008 38.000 -0.047 0.000 1.033 63 I HN 0.774 nan 8.210 nan 0.000 0.410 64 A N 1.061 123.924 122.820 0.071 0.000 1.859 64 A HA -0.184 4.131 4.320 -0.009 0.000 0.217 64 A C 2.552 180.109 177.584 -0.045 0.000 1.198 64 A CA 2.388 54.355 52.037 -0.116 0.000 0.629 64 A CB -1.503 17.255 19.000 -0.402 0.000 0.830 64 A HN 0.451 nan 8.150 nan 0.000 0.446 65 G N -1.844 106.956 108.800 -0.000 0.000 2.440 65 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.218 65 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.218 65 G C 1.393 176.344 174.900 0.086 0.000 1.154 65 G CA 1.220 46.348 45.100 0.047 0.000 0.767 65 G HN 0.755 nan 8.290 nan 0.000 0.552 66 W N 1.552 122.800 121.300 -0.087 0.000 2.355 66 W HA 0.006 4.661 4.660 -0.009 0.000 0.309 66 W C 2.236 178.716 176.519 -0.065 0.000 1.206 66 W CA 1.500 58.785 57.345 -0.101 0.000 1.284 66 W CB -0.255 29.092 29.460 -0.188 0.000 1.145 66 W HN 0.208 nan 8.180 nan 0.000 0.502 67 I N 0.132 120.437 120.570 -0.442 0.000 2.333 67 I HA -0.238 3.927 4.170 -0.009 0.000 0.246 67 I C 2.408 178.388 176.117 -0.228 0.000 1.106 67 I CA 0.918 61.830 61.300 -0.648 0.000 1.411 67 I CB -0.882 36.799 38.000 -0.531 0.000 1.082 67 I HN -0.032 nan 8.210 nan 0.000 0.420 68 L N 1.020 122.141 121.223 -0.170 0.000 2.141 68 L HA -0.034 4.300 4.340 -0.009 0.000 0.209 68 L C 1.378 178.210 176.870 -0.064 0.000 1.094 68 L CA 1.169 55.874 54.840 -0.226 0.000 0.763 68 L CB -0.679 41.038 42.059 -0.570 0.000 0.908 68 L HN 0.596 nan 8.230 nan 0.000 0.437 69 G N 0.646 109.445 108.800 -0.002 0.000 2.288 69 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.205 69 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.205 69 G C -0.008 174.941 174.900 0.083 0.000 1.071 69 G CA -0.209 44.910 45.100 0.032 0.000 0.788 69 G HN 0.326 nan 8.290 nan 0.000 0.491 70 N N 0.540 119.314 118.700 0.123 0.000 2.357 70 N HA 0.106 4.840 4.740 -0.009 0.000 0.257 70 N C -0.376 175.135 175.510 0.001 0.000 1.250 70 N CA -0.703 52.376 53.050 0.049 0.000 0.862 70 N CB 1.070 39.598 38.487 0.069 0.000 1.066 70 N HN 0.073 nan 8.380 nan 0.000 0.468 71 P HA -0.134 nan 4.420 nan 0.000 0.218 71 P C 0.388 177.768 177.300 0.133 0.000 1.146 71 P CA 1.325 64.419 63.100 -0.010 0.000 0.820 71 P CB 0.316 32.029 31.700 0.021 0.000 0.778 72 E N -2.070 118.183 120.200 0.089 0.000 2.474 72 E HA 0.043 4.387 4.350 -0.009 0.000 0.194 72 E C 0.465 177.105 176.600 0.067 0.000 1.041 72 E CA 0.313 56.763 56.400 0.083 0.000 0.874 72 E CB -0.424 29.307 29.700 0.052 0.000 0.914 72 E HN 0.251 nan 8.360 nan 0.000 0.498 73 c N 1.407 120.049 118.600 0.071 0.000 2.306 73 c HA 0.248 4.812 4.570 -0.009 0.000 0.341 73 c C 1.922 176.070 174.090 0.097 0.000 1.381 73 c CA -0.695 55.685 56.329 0.085 0.000 1.784 73 c CB -1.280 41.300 42.510 0.116 0.000 2.555 73 c HN 0.401 nan 8.230 nan 0.000 0.565 74 E N 1.870 122.119 120.200 0.081 0.000 2.016 74 E HA -0.124 4.221 4.350 -0.009 0.000 0.190 74 E C 2.034 178.678 176.600 0.072 0.000 0.985 74 E CA 1.515 57.961 56.400 0.077 0.000 0.802 74 E CB 0.180 29.935 29.700 0.091 0.000 0.762 74 E HN 0.653 nan 8.360 nan 0.000 0.448 75 S N 0.169 115.902 115.700 0.056 0.000 2.727 75 S HA -0.015 4.449 4.470 -0.009 0.000 0.226 75 S C 0.840 175.460 174.600 0.033 0.000 0.963 75 S CA 0.103 58.327 58.200 0.040 0.000 0.950 75 S CB 0.323 63.537 63.200 0.023 0.000 0.779 75 S HN 0.162 nan 8.310 nan 0.000 0.532 76 L N 1.921 123.174 121.223 0.049 0.000 3.289 76 L HA 0.424 4.758 4.340 -0.009 0.000 0.291 76 L C 1.597 178.520 176.870 0.088 0.000 1.279 76 L CA 0.050 54.902 54.840 0.020 0.000 1.025 76 L CB -0.271 41.746 42.059 -0.071 0.000 1.413 76 L HN 0.335 nan 8.230 nan 0.000 0.593 77 S N -1.485 114.305 115.700 0.150 0.000 2.419 77 S HA -0.132 4.333 4.470 -0.009 0.000 0.235 77 S C 1.086 175.817 174.600 0.218 0.000 1.019 77 S CA 1.403 59.741 58.200 0.231 0.000 0.982 77 S CB -0.673 62.629 63.200 0.171 0.000 0.789 77 S HN 0.482 nan 8.310 nan 0.000 0.490 78 T N 2.985 117.620 114.554 0.134 0.000 3.826 78 T HA 0.525 4.870 4.350 -0.009 0.000 0.239 78 T C -0.228 174.549 174.700 0.128 0.000 1.007 78 T CA 0.669 62.841 62.100 0.121 0.000 1.171 78 T CB -0.870 68.042 68.868 0.073 0.000 1.153 78 T HN 0.628 nan 8.240 nan 0.000 0.854 79 A N 1.443 124.396 122.820 0.221 0.000 2.480 79 A HA 0.585 4.900 4.320 -0.009 0.000 0.289 79 A C 0.725 178.543 177.584 0.391 0.000 1.044 79 A CA -0.723 51.481 52.037 0.279 0.000 0.761 79 A CB 1.248 20.403 19.000 0.258 0.000 1.289 79 A HN 0.421 nan 8.150 nan 0.000 0.401 80 S N 0.491 116.358 115.700 0.279 0.000 2.497 80 S HA 0.324 4.789 4.470 -0.009 0.000 0.218 80 S C 0.703 175.383 174.600 0.133 0.000 1.023 80 S CA 0.746 59.085 58.200 0.232 0.000 0.913 80 S CB 0.034 63.321 63.200 0.144 0.000 0.800 80 S HN 1.693 nan 8.310 nan 0.000 0.505 81 S N 0.197 115.957 115.700 0.100 0.000 2.595 81 S HA 0.691 5.156 4.470 -0.009 0.000 0.270 81 S C -2.086 172.543 174.600 0.049 0.000 1.145 81 S CA -1.290 56.823 58.200 -0.146 0.000 0.825 81 S CB 0.773 63.911 63.200 -0.104 0.000 1.107 81 S HN 0.556 nan 8.310 nan 0.000 0.461 82 W N -0.175 121.077 121.300 -0.080 0.000 3.363 82 W HA 0.667 5.322 4.660 -0.009 0.000 0.306 82 W C 0.441 176.903 176.519 -0.096 0.000 1.253 82 W CA -0.294 56.967 57.345 -0.139 0.000 1.195 82 W CB 0.483 29.792 29.460 -0.252 0.000 1.366 82 W HN 0.829 nan 8.180 nan 0.000 0.551 83 S N 0.590 116.370 115.700 0.134 0.000 2.414 83 S HA 0.157 4.622 4.470 -0.009 0.000 0.227 83 S C 0.178 174.966 174.600 0.312 0.000 1.022 83 S CA 1.500 59.801 58.200 0.168 0.000 0.958 83 S CB -0.591 62.740 63.200 0.218 0.000 0.797 83 S HN 0.942 nan 8.310 nan 0.000 0.493 84 Y N -1.504 118.896 120.300 0.166 0.000 2.725 84 Y HA 0.745 5.290 4.550 -0.008 0.000 0.333 84 Y C -1.513 174.394 175.900 0.011 0.000 1.242 84 Y CA -1.899 56.265 58.100 0.107 0.000 1.059 84 Y CB 0.695 39.162 38.460 0.011 0.000 1.306 84 Y HN -0.047 nan 8.280 nan 0.000 0.454 85 I N 2.442 123.005 120.570 -0.013 0.000 2.404 85 I HA 0.558 4.723 4.170 -0.009 0.000 0.293 85 I C -1.046 174.950 176.117 -0.202 0.000 0.992 85 I CA -1.314 59.793 61.300 -0.321 0.000 1.149 85 I CB 1.978 39.758 38.000 -0.368 0.000 1.315 85 I HN 0.437 nan 8.210 nan 0.000 0.446 86 V N 5.539 125.241 119.914 -0.353 0.000 2.417 86 V HA 0.387 4.501 4.120 -0.009 0.000 0.291 86 V C -0.245 175.570 176.094 -0.465 0.000 1.024 86 V CA -0.569 61.561 62.300 -0.283 0.000 0.861 86 V CB 1.616 33.326 31.823 -0.189 0.000 0.985 86 V HN 0.699 nan 8.190 nan 0.000 0.436 87 E N 2.019 122.020 120.200 -0.331 0.000 2.222 87 E HA 0.525 4.869 4.350 -0.009 0.000 0.267 87 E C -0.404 176.053 176.600 -0.239 0.000 0.884 87 E CA -0.564 55.645 56.400 -0.319 0.000 0.764 87 E CB 2.028 31.598 29.700 -0.217 0.000 1.169 87 E HN 0.847 nan 8.360 nan 0.000 0.413 88 T N 0.673 115.093 114.554 -0.223 0.000 2.889 88 T HA 0.265 4.610 4.350 -0.009 0.000 0.291 88 T C -2.040 172.615 174.700 -0.075 0.000 0.995 88 T CA -1.782 60.253 62.100 -0.109 0.000 1.092 88 T CB 1.390 70.224 68.868 -0.057 0.000 0.954 88 T HN 0.175 nan 8.240 nan 0.000 0.506 89 P HA 0.018 nan 4.420 nan 0.000 0.225 89 P C 0.904 178.187 177.300 -0.028 0.000 1.148 89 P CA 0.574 63.652 63.100 -0.035 0.000 0.779 89 P CB 0.176 31.862 31.700 -0.023 0.000 0.780 90 S N -0.869 114.815 115.700 -0.026 0.000 2.582 90 S HA 0.215 4.680 4.470 -0.009 0.000 0.249 90 S C 0.578 175.163 174.600 -0.026 0.000 1.072 90 S CA -0.442 57.747 58.200 -0.019 0.000 1.115 90 S CB -0.998 62.196 63.200 -0.010 0.000 0.790 90 S HN 0.015 nan 8.310 nan 0.000 0.459 91 S N 1.723 117.399 115.700 -0.039 0.000 2.602 91 S HA 0.131 4.596 4.470 -0.009 0.000 0.257 91 S C 0.448 175.033 174.600 -0.025 0.000 1.250 91 S CA -0.462 57.713 58.200 -0.043 0.000 0.986 91 S CB 0.139 63.304 63.200 -0.058 0.000 1.040 91 S HN 0.738 nan 8.310 nan 0.000 0.562 92 D N -0.517 119.871 120.400 -0.021 0.000 2.891 92 D HA 0.230 4.865 4.640 -0.009 0.000 0.312 92 D C 0.309 176.605 176.300 -0.008 0.000 1.354 92 D CA -0.419 53.575 54.000 -0.011 0.000 0.838 92 D CB -1.059 39.737 40.800 -0.006 0.000 1.117 92 D HN 0.592 nan 8.370 nan 0.000 0.473 93 N N -1.148 117.547 118.700 -0.010 0.000 1.191 93 N HA -0.199 4.536 4.740 -0.009 0.000 0.120 93 N C 0.438 175.937 175.510 -0.018 0.000 0.826 93 N CA 1.450 54.495 53.050 -0.008 0.000 0.876 93 N CB -1.205 37.281 38.487 -0.002 0.000 1.050 93 N HN 0.436 nan 8.380 nan 0.000 0.603 94 G N -0.911 107.881 108.800 -0.013 0.000 2.671 94 G HA2 0.494 4.449 3.960 -0.009 0.000 0.275 94 G HA3 0.494 4.449 3.960 -0.009 0.000 0.275 94 G C -0.171 174.726 174.900 -0.006 0.000 1.368 94 G CA 0.469 45.550 45.100 -0.032 0.000 1.044 94 G HN 0.836 nan 8.290 nan 0.000 0.543 95 T N -2.330 112.220 114.554 -0.007 0.000 2.906 95 T HA -0.050 4.294 4.350 -0.009 0.000 0.329 95 T C 1.866 176.654 174.700 0.147 0.000 1.091 95 T CA 0.642 62.785 62.100 0.071 0.000 1.127 95 T CB 0.135 69.010 68.868 0.011 0.000 1.035 95 T HN 1.090 nan 8.240 nan 0.000 0.547 96 c N 1.657 120.355 118.600 0.163 0.000 2.440 96 c HA 0.155 4.719 4.570 -0.009 0.000 0.278 96 c C 1.296 175.479 174.090 0.154 0.000 1.295 96 c CA -0.495 55.880 56.329 0.078 0.000 1.738 96 c CB -1.758 40.717 42.510 -0.058 0.000 1.987 96 c HN 0.818 nan 8.230 nan 0.000 0.492 97 Y N 3.407 123.828 120.300 0.202 0.000 2.367 97 Y HA 0.473 5.018 4.550 -0.009 0.000 0.342 97 Y C -2.349 173.712 175.900 0.268 0.000 0.979 97 Y CA -2.732 55.518 58.100 0.250 0.000 1.161 97 Y CB 0.603 39.258 38.460 0.326 0.000 1.155 97 Y HN 0.083 nan 8.280 nan 0.000 0.503 98 P HA 0.208 nan 4.420 nan 0.000 0.265 98 P C -0.245 177.222 177.300 0.278 0.000 1.187 98 P CA 0.664 63.851 63.100 0.144 0.000 0.766 98 P CB 0.664 32.358 31.700 -0.009 0.000 0.820 99 G N 0.939 109.867 108.800 0.214 0.000 2.320 99 G HA2 0.305 4.260 3.960 -0.009 0.000 0.297 99 G HA3 0.305 4.260 3.960 -0.009 0.000 0.297 99 G C -2.119 172.859 174.900 0.130 0.000 1.344 99 G CA -0.584 44.600 45.100 0.139 0.000 0.851 99 G HN 0.445 nan 8.290 nan 0.000 0.567 100 D N -0.634 119.787 120.400 0.037 0.000 2.193 100 D HA 0.579 5.214 4.640 -0.009 0.000 0.244 100 D C -0.997 175.335 176.300 0.052 0.000 1.064 100 D CA -0.454 53.572 54.000 0.044 0.000 0.845 100 D CB 1.244 42.039 40.800 -0.008 0.000 1.148 100 D HN 0.235 nan 8.370 nan 0.000 0.464 101 F N 5.319 125.261 119.950 -0.014 0.000 2.335 101 F HA 0.274 4.796 4.527 -0.008 0.000 0.365 101 F C 0.107 175.916 175.800 0.014 0.000 1.122 101 F CA -1.126 56.856 58.000 -0.029 0.000 1.151 101 F CB 0.335 39.195 39.000 -0.234 0.000 1.282 101 F HN 0.206 nan 8.300 nan 0.000 0.513 102 I N 5.378 125.990 120.570 0.070 0.000 2.683 102 I HA -0.046 4.118 4.170 -0.009 0.000 0.286 102 I C 0.459 176.809 176.117 0.388 0.000 1.175 102 I CA 0.022 61.368 61.300 0.078 0.000 1.429 102 I CB -0.263 37.591 38.000 -0.243 0.000 1.371 102 I HN 0.612 nan 8.210 nan 0.000 0.569 103 D N 4.417 125.015 120.400 0.330 0.000 2.697 103 D HA -0.291 4.343 4.640 -0.009 0.000 0.235 103 D C 0.776 177.430 176.300 0.589 0.000 1.167 103 D CA 0.723 54.965 54.000 0.403 0.000 0.656 103 D CB -1.058 39.946 40.800 0.341 0.000 1.025 103 D HN 0.724 nan 8.370 nan 0.000 0.419 104 Y N 0.791 121.258 120.300 0.279 0.000 2.184 104 Y HA -0.126 4.419 4.550 -0.009 0.000 0.290 104 Y C 1.958 177.803 175.900 -0.092 0.000 1.129 104 Y CA 2.043 60.135 58.100 -0.013 0.000 1.144 104 Y CB 0.065 38.419 38.460 -0.176 0.000 0.995 104 Y HN -0.010 nan 8.280 nan 0.000 0.513 105 E N 0.391 120.506 120.200 -0.142 0.000 2.118 105 E HA -0.183 4.161 4.350 -0.009 0.000 0.195 105 E C 2.077 178.590 176.600 -0.146 0.000 0.992 105 E CA 1.501 57.760 56.400 -0.235 0.000 0.804 105 E CB -0.221 29.435 29.700 -0.073 0.000 0.741 105 E HN 0.455 nan 8.360 nan 0.000 0.458 106 E N 0.173 120.390 120.200 0.028 0.000 2.051 106 E HA -0.160 4.185 4.350 -0.009 0.000 0.192 106 E C 2.099 178.706 176.600 0.011 0.000 0.991 106 E CA 0.606 57.077 56.400 0.118 0.000 0.799 106 E CB -0.342 29.553 29.700 0.324 0.000 0.748 106 E HN 0.185 nan 8.360 nan 0.000 0.449 107 L N 1.624 122.777 121.223 -0.117 0.000 2.042 107 L HA -0.208 4.126 4.340 -0.009 0.000 0.210 107 L C 2.261 178.880 176.870 -0.419 0.000 1.076 107 L CA 1.790 56.266 54.840 -0.606 0.000 0.749 107 L CB -0.307 41.200 42.059 -0.921 0.000 0.893 107 L HN -0.017 nan 8.230 nan 0.000 0.432 108 R N -0.868 119.374 120.500 -0.430 0.000 2.081 108 R HA -0.127 4.208 4.340 -0.009 0.000 0.235 108 R C 2.192 178.379 176.300 -0.188 0.000 1.131 108 R CA 1.196 57.083 56.100 -0.356 0.000 0.960 108 R CB -0.480 29.518 30.300 -0.504 0.000 0.856 108 R HN 0.382 nan 8.270 nan 0.000 0.436 109 E N 1.040 121.151 120.200 -0.149 0.000 2.085 109 E HA -0.195 4.150 4.350 -0.009 0.000 0.194 109 E C 2.089 178.672 176.600 -0.028 0.000 0.994 109 E CA 1.320 57.681 56.400 -0.065 0.000 0.801 109 E CB 0.053 29.734 29.700 -0.031 0.000 0.743 109 E HN 0.439 nan 8.360 nan 0.000 0.453 110 Q N -0.433 119.344 119.800 -0.039 0.000 2.172 110 Q HA -0.090 4.245 4.340 -0.009 0.000 0.200 110 Q C 1.944 177.954 176.000 0.015 0.000 0.964 110 Q CA 0.583 56.383 55.803 -0.004 0.000 0.855 110 Q CB 0.020 28.751 28.738 -0.012 0.000 0.918 110 Q HN 0.186 nan 8.270 nan 0.000 0.444 111 L N 1.382 122.609 121.223 0.007 0.000 2.492 111 L HA -0.019 4.316 4.340 -0.009 0.000 0.223 111 L C 2.442 179.463 176.870 0.252 0.000 1.132 111 L CA 1.187 56.114 54.840 0.144 0.000 0.850 111 L CB -1.054 41.092 42.059 0.146 0.000 0.966 111 L HN 0.203 nan 8.230 nan 0.000 0.454 112 S N -2.180 113.594 115.700 0.123 0.000 2.387 112 S HA -0.114 4.351 4.470 -0.009 0.000 0.230 112 S C 1.195 175.950 174.600 0.258 0.000 1.035 112 S CA 1.084 59.370 58.200 0.145 0.000 1.014 112 S CB -0.233 63.001 63.200 0.056 0.000 0.836 112 S HN 0.343 nan 8.310 nan 0.000 0.466 113 S N -0.455 115.314 115.700 0.116 0.000 2.614 113 S HA 0.663 5.127 4.470 -0.009 0.000 0.288 113 S C -1.360 173.071 174.600 -0.280 0.000 1.137 113 S CA -0.633 57.534 58.200 -0.055 0.000 0.992 113 S CB 1.841 65.040 63.200 -0.002 0.000 1.026 113 S HN 0.260 nan 8.310 nan 0.000 0.486 114 V N 4.009 123.485 119.914 -0.731 0.000 2.588 114 V HA 0.499 4.614 4.120 -0.009 0.000 0.304 114 V C 0.897 176.691 176.094 -0.500 0.000 1.042 114 V CA -0.279 61.618 62.300 -0.672 0.000 0.877 114 V CB 2.045 33.198 31.823 -1.118 0.000 0.996 114 V HN 0.956 nan 8.190 nan 0.000 0.425 115 S N 3.163 118.720 115.700 -0.239 0.000 2.356 115 S HA 0.078 4.543 4.470 -0.009 0.000 0.219 115 S C 0.760 175.301 174.600 -0.098 0.000 1.036 115 S CA 1.010 59.126 58.200 -0.140 0.000 0.965 115 S CB 0.167 63.326 63.200 -0.068 0.000 0.864 115 S HN 1.028 nan 8.310 nan 0.000 0.471 116 S N -0.351 115.320 115.700 -0.047 0.000 2.536 116 S HA 0.721 5.185 4.470 -0.009 0.000 0.287 116 S C -1.246 173.426 174.600 0.119 0.000 1.101 116 S CA -0.700 57.517 58.200 0.028 0.000 0.950 116 S CB 1.596 64.817 63.200 0.035 0.000 1.056 116 S HN 0.284 nan 8.310 nan 0.000 0.481 117 F N 2.113 122.069 119.950 0.010 0.000 2.941 117 F HA 0.432 4.954 4.527 -0.009 0.000 0.359 117 F C -0.901 175.036 175.800 0.229 0.000 1.231 117 F CA -0.341 57.729 58.000 0.116 0.000 1.089 117 F CB 1.280 40.330 39.000 0.082 0.000 1.407 117 F HN 0.912 nan 8.300 nan 0.000 0.538 118 E N 5.265 125.494 120.200 0.047 0.000 2.222 118 E HA 0.440 4.785 4.350 -0.009 0.000 0.267 118 E C -1.300 175.356 176.600 0.093 0.000 0.884 118 E CA -1.178 55.306 56.400 0.140 0.000 0.764 118 E CB 2.029 31.807 29.700 0.130 0.000 1.169 118 E HN 0.523 nan 8.360 nan 0.000 0.413 119 R N 4.672 125.254 120.500 0.136 0.000 2.229 119 R HA 0.309 4.644 4.340 -0.009 0.000 0.332 119 R C -1.485 174.836 176.300 0.034 0.000 0.989 119 R CA -0.485 55.559 56.100 -0.095 0.000 0.842 119 R CB 0.249 30.502 30.300 -0.079 0.000 1.119 119 R HN 0.654 nan 8.270 nan 0.000 0.456 120 F N 0.280 120.141 119.950 -0.148 0.000 2.561 120 F HA 0.471 4.993 4.527 -0.009 0.000 0.321 120 F C -0.331 175.382 175.800 -0.144 0.000 1.065 120 F CA -1.349 56.611 58.000 -0.066 0.000 0.934 120 F CB 1.159 40.089 39.000 -0.115 0.000 1.215 120 F HN 0.439 nan 8.300 nan 0.000 0.471 121 E N 3.212 123.306 120.200 -0.177 0.000 2.104 121 E HA 0.115 4.460 4.350 -0.009 0.000 0.278 121 E C 0.751 177.098 176.600 -0.422 0.000 1.127 121 E CA -0.167 55.858 56.400 -0.624 0.000 0.897 121 E CB 0.720 30.075 29.700 -0.576 0.000 1.043 121 E HN 0.888 nan 8.360 nan 0.000 0.410 122 I N 4.567 124.705 120.570 -0.720 0.000 2.333 122 I HA -0.052 4.113 4.170 -0.009 0.000 0.246 122 I C -0.217 175.412 176.117 -0.812 0.000 1.106 122 I CA 0.837 61.639 61.300 -0.830 0.000 1.411 122 I CB 0.346 37.605 38.000 -1.234 0.000 1.082 122 I HN 0.389 nan 8.210 nan 0.000 0.420 123 F N 2.245 122.041 119.950 -0.256 0.000 2.532 123 F HA 0.436 4.958 4.527 -0.009 0.000 0.365 123 F C -2.372 173.307 175.800 -0.201 0.000 1.112 123 F CA -2.390 55.492 58.000 -0.197 0.000 1.082 123 F CB 0.681 39.643 39.000 -0.064 0.000 1.319 123 F HN -0.140 nan 8.300 nan 0.000 0.457 124 P HA -0.041 nan 4.420 nan 0.000 0.262 124 P C 0.730 178.001 177.300 -0.047 0.000 1.182 124 P CA 0.077 63.121 63.100 -0.092 0.000 0.761 124 P CB 0.948 32.597 31.700 -0.086 0.000 0.795 125 K N 2.209 122.625 120.400 0.027 0.000 2.147 125 K HA -0.121 4.194 4.320 -0.009 0.000 0.205 125 K C 1.006 177.661 176.600 0.091 0.000 1.049 125 K CA 1.782 58.154 56.287 0.141 0.000 0.936 125 K CB -0.188 32.392 32.500 0.133 0.000 0.722 125 K HN 0.518 nan 8.250 nan 0.000 0.446 126 T N -2.289 112.273 114.554 0.014 0.000 3.122 126 T HA 0.099 4.444 4.350 -0.009 0.000 0.250 126 T C 1.054 175.731 174.700 -0.039 0.000 1.067 126 T CA 0.254 62.357 62.100 0.006 0.000 0.966 126 T CB 0.489 69.362 68.868 0.008 0.000 1.002 126 T HN 0.204 nan 8.240 nan 0.000 0.542 127 S N -0.802 114.835 115.700 -0.105 0.000 2.684 127 S HA 0.226 4.691 4.470 -0.009 0.000 0.268 127 S C 1.513 175.961 174.600 -0.254 0.000 1.075 127 S CA -0.219 57.902 58.200 -0.131 0.000 1.184 127 S CB 0.024 63.165 63.200 -0.099 0.000 1.129 127 S HN 0.253 nan 8.310 nan 0.000 0.630 128 S N 0.623 116.031 115.700 -0.486 0.000 2.470 128 S HA 0.252 4.716 4.470 -0.009 0.000 0.222 128 S C -0.425 173.523 174.600 -1.087 0.000 1.024 128 S CA -0.176 57.429 58.200 -0.993 0.000 0.931 128 S CB -0.229 62.059 63.200 -1.519 0.000 0.791 128 S HN 0.765 nan 8.310 nan 0.000 0.513 129 W N 1.890 123.163 121.300 -0.044 0.000 2.319 129 W HA 0.429 5.084 4.660 -0.009 0.000 0.288 129 W C -2.670 173.850 176.519 0.002 0.000 0.959 129 W CA -1.682 55.648 57.345 -0.025 0.000 1.784 129 W CB 0.521 29.945 29.460 -0.060 0.000 1.848 129 W HN 0.042 nan 8.180 nan 0.000 0.408 130 P HA 0.031 nan 4.420 nan 0.000 0.245 130 P C 0.747 178.057 177.300 0.018 0.000 1.203 130 P CA 0.899 64.029 63.100 0.051 0.000 0.792 130 P CB 0.571 32.274 31.700 0.004 0.000 0.997 131 N N -1.163 117.552 118.700 0.024 0.000 2.187 131 N HA 0.070 4.805 4.740 -0.009 0.000 0.212 131 N C -0.066 175.106 175.510 -0.563 0.000 1.152 131 N CA 0.166 53.079 53.050 -0.229 0.000 0.872 131 N CB 0.227 38.547 38.487 -0.279 0.000 1.025 131 N HN 0.310 nan 8.380 nan 0.000 0.514 132 H N -0.906 118.114 119.070 -0.083 0.000 2.928 132 H HA 0.179 4.730 4.556 -0.009 0.000 0.371 132 H C -1.135 174.139 175.328 -0.090 0.000 1.186 132 H CA -0.681 55.263 56.048 -0.173 0.000 1.134 132 H CB 2.101 31.670 29.762 -0.322 0.000 1.824 132 H HN -0.081 nan 8.280 nan 0.000 0.554 133 D N 1.458 121.859 120.400 0.001 0.000 2.325 133 D HA 0.038 4.673 4.640 -0.009 0.000 0.251 133 D C 0.348 176.625 176.300 -0.039 0.000 1.196 133 D CA -0.031 53.954 54.000 -0.025 0.000 0.866 133 D CB 0.859 41.619 40.800 -0.066 0.000 1.101 133 D HN 0.564 nan 8.370 nan 0.000 0.476 134 S N 2.589 118.289 115.700 0.001 0.000 2.561 134 S HA 0.215 4.680 4.470 -0.009 0.000 0.245 134 S C 0.482 175.080 174.600 -0.003 0.000 1.001 134 S CA -0.609 57.590 58.200 -0.000 0.000 1.002 134 S CB 0.081 63.351 63.200 0.116 0.000 0.805 134 S HN 0.394 nan 8.310 nan 0.000 0.458 135 N N 1.328 120.004 118.700 -0.040 0.000 2.325 135 N HA 0.167 4.902 4.740 -0.009 0.000 0.220 135 N C 0.768 176.228 175.510 -0.085 0.000 1.176 135 N CA 0.065 53.093 53.050 -0.036 0.000 0.861 135 N CB 0.234 38.709 38.487 -0.019 0.000 1.230 135 N HN 0.315 nan 8.380 nan 0.000 0.479 136 K N 1.064 121.377 120.400 -0.144 0.000 2.444 136 K HA 0.183 4.497 4.320 -0.009 0.000 0.193 136 K C 0.735 177.133 176.600 -0.337 0.000 1.024 136 K CA -0.024 56.139 56.287 -0.207 0.000 1.077 136 K CB 0.375 32.744 32.500 -0.219 0.000 0.833 136 K HN 0.007 nan 8.250 nan 0.000 0.517 137 G N 2.443 111.039 108.800 -0.341 0.000 3.343 137 G HA2 0.289 4.244 3.960 -0.009 0.000 0.264 137 G HA3 0.289 4.244 3.960 -0.009 0.000 0.264 137 G C 0.142 174.844 174.900 -0.331 0.000 0.884 137 G CA -0.229 44.560 45.100 -0.517 0.000 1.916 137 G HN 0.058 nan 8.290 nan 0.000 0.618 138 V N -1.431 118.339 119.914 -0.239 0.000 3.155 138 V HA 1.001 5.116 4.120 -0.009 0.000 0.313 138 V C -0.374 175.765 176.094 0.076 0.000 1.162 138 V CA -0.788 61.516 62.300 0.007 0.000 1.048 138 V CB 1.889 33.728 31.823 0.027 0.000 1.092 138 V HN 0.348 nan 8.190 nan 0.000 0.447 139 T N -0.397 114.284 114.554 0.211 0.000 2.840 139 T HA 0.650 4.994 4.350 -0.009 0.000 0.317 139 T C 0.260 175.072 174.700 0.187 0.000 1.401 139 T CA 0.198 62.450 62.100 0.254 0.000 1.028 139 T CB 1.644 70.824 68.868 0.520 0.000 1.317 139 T HN 1.835 nan 8.240 nan 0.000 0.495 140 A N 1.703 124.608 122.820 0.142 0.000 2.276 140 A HA 0.586 4.901 4.320 -0.009 0.000 0.212 140 A C 1.879 179.513 177.584 0.085 0.000 1.230 140 A CA 1.116 53.209 52.037 0.094 0.000 0.844 140 A CB -0.976 18.062 19.000 0.063 0.000 0.860 140 A HN 1.049 nan 8.150 nan 0.000 0.486 141 A N -0.203 122.693 122.820 0.126 0.000 1.832 141 A HA -0.001 4.313 4.320 -0.009 0.000 0.214 141 A C 1.340 178.958 177.584 0.057 0.000 1.242 141 A CA 1.300 53.386 52.037 0.082 0.000 0.603 141 A CB -1.065 18.021 19.000 0.143 0.000 0.902 141 A HN 0.963 nan 8.150 nan 0.000 0.455 142 c N 0.038 118.669 118.600 0.051 0.000 2.116 142 c HA 0.613 5.178 4.570 -0.009 0.000 0.367 142 c C -2.852 171.259 174.090 0.035 0.000 1.039 142 c CA -2.627 53.693 56.329 -0.016 0.000 1.465 142 c CB -0.706 41.693 42.510 -0.187 0.000 1.783 142 c HN 0.295 nan 8.230 nan 0.000 0.470 143 P HA 0.278 nan 4.420 nan 0.000 0.290 143 P C -0.642 176.729 177.300 0.119 0.000 1.276 143 P CA 0.450 63.601 63.100 0.085 0.000 0.808 143 P CB 0.609 32.345 31.700 0.059 0.000 0.966 144 H N 3.093 122.173 119.070 0.017 0.000 2.658 144 H HA 0.437 4.987 4.556 -0.009 0.000 0.337 144 H C 0.047 175.386 175.328 0.019 0.000 1.009 144 H CA -0.186 55.871 56.048 0.016 0.000 1.231 144 H CB 1.343 31.116 29.762 0.017 0.000 1.508 144 H HN 0.659 nan 8.280 nan 0.000 0.517 145 A N 3.222 125.927 122.820 -0.191 0.000 2.869 145 A HA -0.194 4.121 4.320 -0.009 0.000 0.280 145 A C 1.722 179.284 177.584 -0.036 0.000 1.458 145 A CA 1.480 53.432 52.037 -0.142 0.000 0.776 145 A CB -2.270 16.641 19.000 -0.148 0.000 1.028 145 A HN 1.968 nan 8.150 nan 0.000 0.547 146 G N -2.550 106.242 108.800 -0.013 0.000 2.200 146 G HA2 0.097 4.052 3.960 -0.009 0.000 0.268 146 G HA3 0.097 4.052 3.960 -0.009 0.000 0.268 146 G C 0.821 175.737 174.900 0.027 0.000 0.986 146 G CA 1.562 46.667 45.100 0.008 0.000 0.677 146 G HN 2.606 nan 8.290 nan 0.000 0.532 147 A N 0.241 123.088 122.820 0.046 0.000 2.301 147 A HA 0.626 4.940 4.320 -0.009 0.000 0.298 147 A C 0.696 178.334 177.584 0.090 0.000 1.185 147 A CA -0.498 51.580 52.037 0.069 0.000 0.830 147 A CB 0.528 19.583 19.000 0.092 0.000 1.112 147 A HN 0.308 nan 8.150 nan 0.000 0.508 148 K N 2.140 122.583 120.400 0.072 0.000 2.405 148 K HA 0.081 4.396 4.320 -0.009 0.000 0.276 148 K C 0.227 176.889 176.600 0.103 0.000 1.099 148 K CA 0.467 56.803 56.287 0.080 0.000 1.120 148 K CB 0.218 32.749 32.500 0.052 0.000 0.877 148 K HN 0.611 nan 8.250 nan 0.000 0.472 149 S N 2.183 117.960 115.700 0.129 0.000 2.921 149 S HA 0.789 5.253 4.470 -0.009 0.000 0.315 149 S C -1.468 173.271 174.600 0.232 0.000 1.087 149 S CA -0.710 57.573 58.200 0.138 0.000 0.877 149 S CB 0.743 63.997 63.200 0.091 0.000 1.340 149 S HN 0.491 nan 8.310 nan 0.000 0.622 150 F N -0.493 119.425 119.950 -0.053 0.000 2.926 150 F HA 0.481 5.003 4.527 -0.009 0.000 0.321 150 F C -1.923 173.795 175.800 -0.138 0.000 1.168 150 F CA -1.145 56.797 58.000 -0.097 0.000 0.890 150 F CB 0.321 39.368 39.000 0.079 0.000 1.357 150 F HN 0.634 nan 8.300 nan 0.000 0.468 151 Y N 3.407 123.238 120.300 -0.783 0.000 2.610 151 Y HA 0.170 4.714 4.550 -0.009 0.000 0.332 151 Y C 1.457 177.284 175.900 -0.122 0.000 1.201 151 Y CA -0.131 57.692 58.100 -0.462 0.000 1.465 151 Y CB 0.341 38.427 38.460 -0.623 0.000 1.283 151 Y HN 0.312 nan 8.280 nan 0.000 0.563 152 K N 1.499 121.939 120.400 0.067 0.000 2.097 152 K HA -0.098 4.217 4.320 -0.009 0.000 0.205 152 K C 0.759 177.461 176.600 0.169 0.000 1.050 152 K CA 1.027 57.362 56.287 0.079 0.000 0.938 152 K CB -0.135 32.351 32.500 -0.025 0.000 0.718 152 K HN 0.655 nan 8.250 nan 0.000 0.442 153 N N 0.458 119.236 118.700 0.130 0.000 2.461 153 N HA 0.068 4.803 4.740 -0.009 0.000 0.188 153 N C 0.154 175.770 175.510 0.177 0.000 1.134 153 N CA 0.316 53.475 53.050 0.182 0.000 0.878 153 N CB 0.315 38.846 38.487 0.074 0.000 0.972 153 N HN 0.124 nan 8.380 nan 0.000 0.456 154 L N 0.233 121.582 121.223 0.210 0.000 2.371 154 L HA 0.567 4.902 4.340 -0.009 0.000 0.262 154 L C -0.623 176.492 176.870 0.407 0.000 1.006 154 L CA -0.743 54.251 54.840 0.257 0.000 0.818 154 L CB 2.591 44.788 42.059 0.230 0.000 1.354 154 L HN -0.232 nan 8.230 nan 0.000 0.415 155 I N 0.832 121.575 120.570 0.287 0.000 2.418 155 I HA 0.184 4.348 4.170 -0.009 0.000 0.287 155 I C -1.159 175.015 176.117 0.094 0.000 1.008 155 I CA -0.319 61.101 61.300 0.199 0.000 1.104 155 I CB 1.991 40.029 38.000 0.062 0.000 1.264 155 I HN 0.574 nan 8.210 nan 0.000 0.438 156 W N 8.836 129.958 121.300 -0.296 0.000 2.430 156 W HA 0.347 5.002 4.660 -0.009 0.000 0.380 156 W C -0.745 175.592 176.519 -0.304 0.000 1.045 156 W CA -1.060 56.018 57.345 -0.444 0.000 1.547 156 W CB 0.045 28.939 29.460 -0.943 0.000 1.554 156 W HN 0.342 nan 8.180 nan 0.000 0.378 157 L N 7.122 128.386 121.223 0.069 0.000 2.455 157 L HA 0.157 4.492 4.340 -0.009 0.000 0.272 157 L C 0.714 177.664 176.870 0.133 0.000 1.174 157 L CA -0.279 54.521 54.840 -0.067 0.000 0.869 157 L CB 0.137 42.004 42.059 -0.321 0.000 1.130 157 L HN 0.177 nan 8.230 nan 0.000 0.474 158 V N 0.936 120.844 119.914 -0.009 0.000 3.113 158 V HA 0.514 4.628 4.120 -0.009 0.000 0.316 158 V C -0.329 175.833 176.094 0.112 0.000 1.125 158 V CA -1.355 60.953 62.300 0.014 0.000 1.026 158 V CB 1.752 33.385 31.823 -0.317 0.000 1.080 158 V HN 0.787 nan 8.190 nan 0.000 0.444 159 K N 1.030 121.534 120.400 0.174 0.000 2.448 159 K HA 0.199 4.514 4.320 -0.009 0.000 0.278 159 K C -0.209 176.384 176.600 -0.012 0.000 1.009 159 K CA -0.184 56.196 56.287 0.155 0.000 0.995 159 K CB 0.650 33.251 32.500 0.168 0.000 0.917 159 K HN 0.799 nan 8.250 nan 0.000 0.481 160 K N 2.892 123.253 120.400 -0.066 0.000 2.231 160 K HA 0.113 4.428 4.320 -0.009 0.000 0.275 160 K C -0.097 176.466 176.600 -0.062 0.000 1.105 160 K CA 0.120 56.359 56.287 -0.080 0.000 0.931 160 K CB -0.219 32.212 32.500 -0.115 0.000 1.296 160 K HN 0.917 nan 8.250 nan 0.000 0.446 161 G N 4.673 113.442 108.800 -0.051 0.000 2.372 161 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.290 161 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.290 161 G C -0.001 174.881 174.900 -0.030 0.000 0.965 161 G CA 0.818 45.893 45.100 -0.041 0.000 1.263 161 G HN 1.158 nan 8.290 nan 0.000 0.498 162 N N -2.234 116.454 118.700 -0.019 0.000 2.869 162 N HA -0.195 4.540 4.740 -0.009 0.000 0.249 162 N C -0.076 175.440 175.510 0.010 0.000 1.104 162 N CA 0.981 54.030 53.050 -0.002 0.000 0.760 162 N CB -0.985 37.498 38.487 -0.007 0.000 1.108 162 N HN 0.899 nan 8.380 nan 0.000 0.555 163 S N 0.244 115.951 115.700 0.011 0.000 2.649 163 S HA 0.409 4.874 4.470 -0.009 0.000 0.274 163 S C -1.604 173.011 174.600 0.024 0.000 1.176 163 S CA -0.446 57.758 58.200 0.007 0.000 0.988 163 S CB 0.930 64.099 63.200 -0.051 0.000 1.071 163 S HN 0.326 nan 8.310 nan 0.000 0.478 164 Y N 5.863 126.154 120.300 -0.015 0.000 2.705 164 Y HA 0.437 4.982 4.550 -0.009 0.000 0.355 164 Y C -2.618 173.315 175.900 0.054 0.000 1.039 164 Y CA -1.872 56.253 58.100 0.042 0.000 1.233 164 Y CB 1.106 39.658 38.460 0.153 0.000 1.103 164 Y HN 0.469 nan 8.280 nan 0.000 0.624 165 P HA 0.071 nan 4.420 nan 0.000 0.274 165 P C -1.018 176.436 177.300 0.257 0.000 1.231 165 P CA -0.566 62.596 63.100 0.103 0.000 0.790 165 P CB 0.754 32.428 31.700 -0.044 0.000 0.951 166 K N 3.633 124.151 120.400 0.197 0.000 2.466 166 K HA 0.016 4.331 4.320 -0.009 0.000 0.278 166 K C -0.091 176.620 176.600 0.185 0.000 1.048 166 K CA -0.008 56.382 56.287 0.172 0.000 1.088 166 K CB -0.424 32.147 32.500 0.118 0.000 0.884 166 K HN 0.520 nan 8.250 nan 0.000 0.478 167 L N 1.654 122.980 121.223 0.171 0.000 2.360 167 L HA 0.494 4.829 4.340 -0.009 0.000 0.271 167 L C -0.612 176.327 176.870 0.115 0.000 1.057 167 L CA -0.455 54.472 54.840 0.144 0.000 0.803 167 L CB 1.854 43.874 42.059 -0.065 0.000 1.207 167 L HN 0.638 nan 8.230 nan 0.000 0.445 168 S N 2.600 118.379 115.700 0.131 0.000 2.413 168 S HA 0.351 4.816 4.470 -0.009 0.000 0.170 168 S C -0.836 173.827 174.600 0.104 0.000 1.294 168 S CA -0.708 57.567 58.200 0.124 0.000 1.201 168 S CB 0.161 63.426 63.200 0.108 0.000 1.328 168 S HN 0.665 nan 8.310 nan 0.000 0.418 169 K N 1.906 122.372 120.400 0.109 0.000 2.118 169 K HA 0.707 5.022 4.320 -0.009 0.000 0.254 169 K C -0.573 176.139 176.600 0.187 0.000 0.961 169 K CA -0.420 55.879 56.287 0.019 0.000 0.876 169 K CB 1.742 34.045 32.500 -0.327 0.000 1.077 169 K HN 0.647 nan 8.250 nan 0.000 0.440 170 S N 1.267 117.130 115.700 0.272 0.000 2.603 170 S HA 0.320 4.784 4.470 -0.009 0.000 0.274 170 S C -1.314 173.555 174.600 0.450 0.000 1.168 170 S CA -0.979 57.452 58.200 0.384 0.000 0.963 170 S CB 0.689 64.019 63.200 0.218 0.000 1.078 170 S HN 0.547 nan 8.310 nan 0.000 0.477 171 Y N 3.535 124.073 120.300 0.396 0.000 2.387 171 Y HA 0.775 5.320 4.550 -0.009 0.000 0.336 171 Y C -0.801 175.172 175.900 0.122 0.000 1.067 171 Y CA -1.195 57.021 58.100 0.193 0.000 1.114 171 Y CB 1.149 39.591 38.460 -0.030 0.000 1.208 171 Y HN 0.896 nan 8.280 nan 0.000 0.458 172 I N 5.830 125.919 120.570 -0.801 0.000 2.404 172 I HA 0.310 4.475 4.170 -0.009 0.000 0.293 172 I C -0.776 174.726 176.117 -1.023 0.000 0.992 172 I CA -0.696 60.215 61.300 -0.649 0.000 1.149 172 I CB 0.890 38.710 38.000 -0.300 0.000 1.315 172 I HN 0.767 nan 8.210 nan 0.000 0.446 173 N N 6.507 124.915 118.700 -0.487 0.000 2.410 173 N HA -0.032 4.703 4.740 -0.009 0.000 0.281 173 N C 0.429 175.848 175.510 -0.151 0.000 1.241 173 N CA 0.123 53.061 53.050 -0.186 0.000 0.998 173 N CB 0.250 38.774 38.487 0.062 0.000 1.376 173 N HN 0.648 nan 8.380 nan 0.000 0.490 174 D N 1.367 121.664 120.400 -0.173 0.000 2.340 174 D HA -0.039 4.596 4.640 -0.009 0.000 0.220 174 D C -0.037 176.210 176.300 -0.087 0.000 1.039 174 D CA 0.089 54.016 54.000 -0.121 0.000 0.866 174 D CB 0.462 41.186 40.800 -0.127 0.000 0.913 174 D HN 0.216 nan 8.370 nan 0.000 0.523 175 K N 0.642 120.997 120.400 -0.074 0.000 2.132 175 K HA 0.287 4.602 4.320 -0.009 0.000 0.240 175 K C 1.249 177.830 176.600 -0.032 0.000 1.036 175 K CA -0.106 56.136 56.287 -0.074 0.000 0.888 175 K CB 0.578 33.030 32.500 -0.080 0.000 1.071 175 K HN 0.092 nan 8.250 nan 0.000 0.502 176 G N 0.426 109.212 108.800 -0.023 0.000 3.434 176 G HA2 0.056 4.011 3.960 -0.009 0.000 0.258 176 G HA3 0.056 4.011 3.960 -0.009 0.000 0.258 176 G C -0.108 174.799 174.900 0.012 0.000 1.128 176 G CA -0.139 44.957 45.100 -0.006 0.000 0.792 176 G HN 0.494 nan 8.290 nan 0.000 0.539 177 K N -0.286 120.129 120.400 0.024 0.000 2.536 177 K HA 0.472 4.787 4.320 -0.009 0.000 0.269 177 K C -0.985 175.661 176.600 0.077 0.000 0.965 177 K CA -0.954 55.361 56.287 0.045 0.000 0.860 177 K CB 1.724 34.248 32.500 0.040 0.000 1.423 177 K HN 0.001 nan 8.250 nan 0.000 0.438 178 E N 0.691 120.947 120.200 0.095 0.000 2.436 178 E HA 0.092 4.437 4.350 -0.009 0.000 0.262 178 E C -0.674 176.025 176.600 0.165 0.000 1.063 178 E CA -0.206 56.273 56.400 0.133 0.000 0.944 178 E CB 0.853 30.638 29.700 0.140 0.000 0.950 178 E HN 0.221 nan 8.360 nan 0.000 0.444 179 V N 3.441 123.484 119.914 0.214 0.000 2.444 179 V HA 0.128 4.243 4.120 -0.009 0.000 0.294 179 V C -0.611 175.636 176.094 0.255 0.000 1.022 179 V CA -0.775 61.680 62.300 0.259 0.000 0.850 179 V CB 1.420 33.457 31.823 0.357 0.000 0.992 179 V HN 0.445 nan 8.190 nan 0.000 0.426 180 L N 7.588 128.959 121.223 0.248 0.000 2.325 180 L HA 0.463 4.797 4.340 -0.009 0.000 0.284 180 L C -0.303 176.741 176.870 0.290 0.000 1.089 180 L CA 0.618 55.633 54.840 0.291 0.000 0.836 180 L CB 0.925 43.136 42.059 0.254 0.000 1.184 180 L HN 0.454 nan 8.230 nan 0.000 0.444 181 V N 6.848 126.962 119.914 0.333 0.000 2.370 181 V HA 0.437 4.552 4.120 -0.009 0.000 0.283 181 V C 0.001 176.362 176.094 0.445 0.000 1.023 181 V CA -0.545 61.960 62.300 0.343 0.000 0.857 181 V CB 1.393 33.465 31.823 0.415 0.000 0.985 181 V HN 0.571 nan 8.190 nan 0.000 0.443 182 L N 5.268 126.696 121.223 0.343 0.000 2.334 182 L HA 0.811 5.146 4.340 -0.009 0.000 0.276 182 L C -0.558 176.514 176.870 0.336 0.000 1.014 182 L CA -0.045 54.941 54.840 0.244 0.000 0.815 182 L CB 1.706 43.838 42.059 0.122 0.000 1.268 182 L HN 0.878 nan 8.230 nan 0.000 0.428 183 W N 1.388 122.760 121.300 0.119 0.000 3.074 183 W HA 0.869 5.524 4.660 -0.008 0.000 0.332 183 W C -0.853 175.671 176.519 0.008 0.000 1.253 183 W CA -1.246 56.138 57.345 0.066 0.000 1.180 183 W CB 1.119 30.697 29.460 0.197 0.000 1.445 183 W HN 0.626 nan 8.180 nan 0.000 0.573 184 G N 1.671 110.551 108.800 0.132 0.000 2.563 184 G HA2 0.703 4.658 3.960 -0.009 0.000 0.302 184 G HA3 0.703 4.658 3.960 -0.009 0.000 0.302 184 G C -2.024 172.805 174.900 -0.118 0.000 1.301 184 G CA -1.076 43.953 45.100 -0.119 0.000 0.965 184 G HN 0.476 nan 8.290 nan 0.000 0.480 185 I N 2.029 122.455 120.570 -0.240 0.000 2.382 185 I HA 0.241 4.406 4.170 -0.009 0.000 0.285 185 I C -0.069 175.769 176.117 -0.466 0.000 1.007 185 I CA -0.822 60.272 61.300 -0.343 0.000 1.142 185 I CB 1.149 38.925 38.000 -0.374 0.000 1.289 185 I HN 0.563 nan 8.210 nan 0.000 0.453 186 H N 6.973 125.713 119.070 -0.549 0.000 2.580 186 H HA 0.270 4.820 4.556 -0.009 0.000 0.322 186 H C -0.882 174.184 175.328 -0.438 0.000 1.082 186 H CA -0.221 55.540 56.048 -0.477 0.000 1.383 186 H CB 0.759 30.282 29.762 -0.398 0.000 1.450 186 H HN 0.481 nan 8.280 nan 0.000 0.505 187 H N 6.619 125.339 119.070 -0.584 0.000 2.691 187 H HA 0.214 4.765 4.556 -0.009 0.000 0.281 187 H C -2.359 172.674 175.328 -0.491 0.000 1.121 187 H CA -1.832 53.983 56.048 -0.387 0.000 1.254 187 H CB 1.158 30.826 29.762 -0.158 0.000 1.390 187 H HN 0.530 nan 8.280 nan 0.000 0.491 188 P HA -0.078 nan 4.420 nan 0.000 0.270 188 P C 1.070 178.417 177.300 0.077 0.000 1.227 188 P CA 0.161 63.260 63.100 -0.002 0.000 0.788 188 P CB 0.968 32.785 31.700 0.196 0.000 0.926 189 S N -0.881 114.898 115.700 0.132 0.000 2.406 189 S HA 0.023 4.487 4.470 -0.009 0.000 0.224 189 S C 0.873 175.521 174.600 0.081 0.000 1.030 189 S CA 0.974 59.235 58.200 0.101 0.000 0.958 189 S CB -0.555 62.711 63.200 0.110 0.000 0.811 189 S HN 0.629 nan 8.310 nan 0.000 0.489 190 T N 0.450 115.056 114.554 0.088 0.000 2.906 190 T HA 0.494 4.838 4.350 -0.009 0.000 0.295 190 T C 0.992 175.735 174.700 0.072 0.000 1.075 190 T CA -0.036 62.105 62.100 0.069 0.000 1.005 190 T CB 1.804 70.707 68.868 0.057 0.000 1.136 190 T HN 0.219 nan 8.240 nan 0.000 0.498 191 S N 2.091 117.826 115.700 0.058 0.000 2.442 191 S HA -0.004 4.461 4.470 -0.009 0.000 0.236 191 S C 2.273 176.903 174.600 0.051 0.000 1.007 191 S CA 0.914 59.148 58.200 0.058 0.000 0.965 191 S CB -0.760 62.467 63.200 0.046 0.000 0.773 191 S HN 0.949 nan 8.310 nan 0.000 0.504 192 A N 1.970 124.816 122.820 0.043 0.000 1.929 192 A HA -0.014 4.300 4.320 -0.009 0.000 0.216 192 A C 1.893 179.493 177.584 0.028 0.000 1.176 192 A CA 1.479 53.534 52.037 0.030 0.000 0.628 192 A CB -0.857 18.158 19.000 0.025 0.000 0.816 192 A HN 0.466 nan 8.150 nan 0.000 0.444 193 D N -1.123 119.306 120.400 0.048 0.000 2.178 193 D HA -0.112 4.522 4.640 -0.009 0.000 0.202 193 D C 2.083 178.413 176.300 0.049 0.000 0.974 193 D CA 1.421 55.453 54.000 0.053 0.000 0.841 193 D CB -0.093 40.775 40.800 0.112 0.000 0.953 193 D HN 0.541 nan 8.370 nan 0.000 0.478 194 Q N 0.918 120.772 119.800 0.090 0.000 1.993 194 Q HA -0.207 4.128 4.340 -0.009 0.000 0.202 194 Q C 2.005 178.052 176.000 0.077 0.000 0.984 194 Q CA 1.982 57.869 55.803 0.141 0.000 0.837 194 Q CB -0.371 28.452 28.738 0.141 0.000 0.902 194 Q HN 0.468 nan 8.270 nan 0.000 0.423 195 Q N -0.860 118.967 119.800 0.045 0.000 2.224 195 Q HA -0.061 4.273 4.340 -0.009 0.000 0.203 195 Q C 2.111 178.095 176.000 -0.026 0.000 0.970 195 Q CA 1.453 57.270 55.803 0.024 0.000 0.865 195 Q CB -0.388 28.366 28.738 0.026 0.000 0.922 195 Q HN 0.307 nan 8.270 nan 0.000 0.445 196 S N 0.405 116.073 115.700 -0.054 0.000 2.402 196 S HA -0.027 4.438 4.470 -0.009 0.000 0.229 196 S C 1.749 176.233 174.600 -0.193 0.000 1.021 196 S CA 0.677 58.820 58.200 -0.095 0.000 0.974 196 S CB -0.024 63.129 63.200 -0.080 0.000 0.800 196 S HN 0.458 nan 8.310 nan 0.000 0.484 197 L N -1.320 119.706 121.223 -0.329 0.000 2.221 197 L HA 0.212 4.546 4.340 -0.009 0.000 0.202 197 L C 1.049 177.501 176.870 -0.696 0.000 1.074 197 L CA 0.712 55.132 54.840 -0.701 0.000 0.795 197 L CB -0.005 41.351 42.059 -1.172 0.000 0.960 197 L HN 0.391 nan 8.230 nan 0.000 0.458 198 Y N -2.647 117.651 120.300 -0.004 0.000 2.626 198 Y HA 0.231 4.776 4.550 -0.009 0.000 0.248 198 Y C 0.483 176.367 175.900 -0.027 0.000 1.147 198 Y CA -0.775 57.286 58.100 -0.064 0.000 1.219 198 Y CB 0.300 38.541 38.460 -0.366 0.000 1.279 198 Y HN -0.051 nan 8.280 nan 0.000 0.541 199 Q N 2.212 122.062 119.800 0.083 0.000 2.372 199 Q HA -0.234 4.101 4.340 -0.009 0.000 0.333 199 Q C -1.353 174.694 176.000 0.078 0.000 1.285 199 Q CA 0.969 56.815 55.803 0.071 0.000 0.983 199 Q CB -1.290 27.488 28.738 0.067 0.000 1.229 199 Q HN 0.584 nan 8.270 nan 0.000 0.442 200 N N -2.125 116.616 118.700 0.068 0.000 2.367 200 N HA 0.427 5.162 4.740 -0.009 0.000 0.278 200 N C 0.006 175.546 175.510 0.050 0.000 1.117 200 N CA 0.221 53.300 53.050 0.050 0.000 0.867 200 N CB 1.365 39.871 38.487 0.031 0.000 1.649 200 N HN 0.028 nan 8.380 nan 0.000 0.479 201 A N 0.260 123.109 122.820 0.048 0.000 1.911 201 A HA 0.076 4.390 4.320 -0.009 0.000 0.212 201 A C 0.255 177.869 177.584 0.049 0.000 1.189 201 A CA 1.064 53.131 52.037 0.051 0.000 0.639 201 A CB -0.081 18.945 19.000 0.044 0.000 0.839 201 A HN 0.560 nan 8.150 nan 0.000 0.449 202 D N 0.776 121.205 120.400 0.048 0.000 2.467 202 D HA 0.434 5.069 4.640 -0.009 0.000 0.220 202 D C 0.052 176.395 176.300 0.072 0.000 1.103 202 D CA 0.258 54.293 54.000 0.058 0.000 0.886 202 D CB 0.580 41.413 40.800 0.056 0.000 1.025 202 D HN 0.393 nan 8.370 nan 0.000 0.514 203 T N 0.106 114.692 114.554 0.053 0.000 2.927 203 T HA 0.764 5.109 4.350 -0.009 0.000 0.286 203 T C -0.563 174.212 174.700 0.125 0.000 1.040 203 T CA -0.832 61.283 62.100 0.025 0.000 1.010 203 T CB 1.386 70.166 68.868 -0.147 0.000 1.177 203 T HN 0.315 nan 8.240 nan 0.000 0.546 204 Y N -1.305 118.974 120.300 -0.034 0.000 2.592 204 Y HA 0.751 5.296 4.550 -0.009 0.000 0.334 204 Y C -1.599 174.320 175.900 0.033 0.000 1.136 204 Y CA -1.575 56.534 58.100 0.015 0.000 1.042 204 Y CB 1.145 39.624 38.460 0.032 0.000 1.325 204 Y HN 0.792 nan 8.280 nan 0.000 0.457 205 V N 3.364 123.373 119.914 0.159 0.000 2.789 205 V HA 0.798 4.913 4.120 -0.009 0.000 0.311 205 V C -2.251 174.107 176.094 0.439 0.000 1.073 205 V CA -1.001 61.374 62.300 0.125 0.000 0.921 205 V CB 1.859 33.687 31.823 0.009 0.000 1.009 205 V HN 0.991 nan 8.190 nan 0.000 0.426 206 F N 5.714 125.769 119.950 0.174 0.000 2.539 206 F HA 0.831 5.353 4.527 -0.009 0.000 0.318 206 F C -1.276 174.488 175.800 -0.059 0.000 1.135 206 F CA -0.517 57.555 58.000 0.120 0.000 0.915 206 F CB 2.108 41.191 39.000 0.138 0.000 1.176 206 F HN 0.502 nan 8.300 nan 0.000 0.440 207 V N 5.330 124.712 119.914 -0.886 0.000 2.444 207 V HA 0.862 4.977 4.120 -0.009 0.000 0.294 207 V C -0.049 175.416 176.094 -1.049 0.000 1.022 207 V CA -0.458 61.187 62.300 -1.093 0.000 0.850 207 V CB 1.262 32.300 31.823 -1.307 0.000 0.992 207 V HN 1.034 nan 8.190 nan 0.000 0.426 208 G N 2.558 110.850 108.800 -0.846 0.000 2.682 208 G HA2 0.748 4.702 3.960 -0.009 0.000 0.300 208 G HA3 0.748 4.702 3.960 -0.009 0.000 0.300 208 G C -0.614 174.197 174.900 -0.149 0.000 1.391 208 G CA 0.085 44.945 45.100 -0.400 0.000 0.990 208 G HN 0.902 nan 8.290 nan 0.000 0.501 209 S N -0.421 115.278 115.700 -0.002 0.000 2.971 209 S HA 0.600 5.064 4.470 -0.009 0.000 0.320 209 S C 1.271 175.909 174.600 0.064 0.000 1.111 209 S CA 0.207 58.431 58.200 0.040 0.000 0.870 209 S CB 1.107 64.349 63.200 0.069 0.000 1.331 209 S HN 0.436 nan 8.310 nan 0.000 0.635 210 S N 0.937 116.677 115.700 0.067 0.000 2.447 210 S HA -0.023 4.442 4.470 -0.009 0.000 0.233 210 S C 1.864 176.500 174.600 0.060 0.000 1.006 210 S CA 1.332 59.567 58.200 0.058 0.000 0.957 210 S CB -0.492 62.739 63.200 0.052 0.000 0.773 210 S HN 0.728 nan 8.310 nan 0.000 0.507 211 R N -1.050 119.500 120.500 0.082 0.000 2.350 211 R HA 0.234 4.569 4.340 -0.009 0.000 0.199 211 R C 0.344 176.693 176.300 0.082 0.000 0.876 211 R CA -0.194 55.952 56.100 0.078 0.000 1.062 211 R CB -0.189 30.168 30.300 0.095 0.000 1.263 211 R HN 0.358 nan 8.270 nan 0.000 0.641 212 Y N 1.781 122.073 120.300 -0.014 0.000 2.301 212 Y HA 0.442 4.986 4.550 -0.009 0.000 0.325 212 Y C -0.651 175.184 175.900 -0.109 0.000 1.203 212 Y CA 0.212 58.286 58.100 -0.044 0.000 1.255 212 Y CB 1.557 40.004 38.460 -0.022 0.000 1.232 212 Y HN 0.123 nan 8.280 nan 0.000 0.501 213 S N 5.230 120.635 115.700 -0.492 0.000 2.582 213 S HA 0.488 4.953 4.470 -0.009 0.000 0.287 213 S C -1.879 172.431 174.600 -0.484 0.000 1.146 213 S CA -0.844 57.157 58.200 -0.332 0.000 0.941 213 S CB 0.592 63.756 63.200 -0.061 0.000 1.115 213 S HN 0.739 nan 8.310 nan 0.000 0.458 214 K N 2.815 122.939 120.400 -0.460 0.000 2.583 214 K HA 0.372 4.687 4.320 -0.009 0.000 0.260 214 K C -1.941 174.381 176.600 -0.464 0.000 0.931 214 K CA -0.610 55.389 56.287 -0.480 0.000 0.849 214 K CB 1.444 33.539 32.500 -0.675 0.000 1.347 214 K HN 0.512 nan 8.250 nan 0.000 0.425 215 K N 4.116 124.332 120.400 -0.306 0.000 2.206 215 K HA 0.434 4.749 4.320 -0.009 0.000 0.264 215 K C -1.390 175.008 176.600 -0.338 0.000 0.967 215 K CA -0.573 55.659 56.287 -0.092 0.000 0.844 215 K CB 0.594 33.133 32.500 0.066 0.000 1.099 215 K HN 0.361 nan 8.250 nan 0.000 0.441 216 F N 2.940 122.958 119.950 0.114 0.000 2.436 216 F HA 0.403 4.925 4.527 -0.009 0.000 0.340 216 F C 0.424 176.285 175.800 0.103 0.000 1.113 216 F CA -0.873 57.172 58.000 0.075 0.000 1.022 216 F CB 1.420 40.429 39.000 0.016 0.000 1.128 216 F HN 0.113 nan 8.300 nan 0.000 0.466 217 K N 3.821 124.381 120.400 0.266 0.000 2.339 217 K HA 0.398 4.713 4.320 -0.009 0.000 0.264 217 K C -2.690 174.047 176.600 0.229 0.000 0.986 217 K CA -2.213 54.193 56.287 0.198 0.000 0.866 217 K CB 1.725 34.304 32.500 0.131 0.000 1.103 217 K HN 0.219 nan 8.250 nan 0.000 0.441 218 P HA 0.010 nan 4.420 nan 0.000 0.263 218 P C -0.820 176.643 177.300 0.273 0.000 1.195 218 P CA 0.228 63.439 63.100 0.186 0.000 0.762 218 P CB 0.395 32.102 31.700 0.012 0.000 0.799 219 E N 3.474 123.945 120.200 0.451 0.000 1.993 219 E HA 0.239 4.584 4.350 -0.009 0.000 0.271 219 E C -0.130 176.533 176.600 0.105 0.000 1.008 219 E CA -0.348 56.131 56.400 0.131 0.000 0.814 219 E CB 0.310 29.965 29.700 -0.075 0.000 1.098 219 E HN 0.430 nan 8.360 nan 0.000 0.407 220 I N 3.073 123.697 120.570 0.091 0.000 2.337 220 I HA 0.421 4.585 4.170 -0.009 0.000 0.291 220 I C 0.278 176.425 176.117 0.050 0.000 1.046 220 I CA 0.032 61.377 61.300 0.075 0.000 1.324 220 I CB 0.709 38.755 38.000 0.075 0.000 1.409 220 I HN 0.511 nan 8.210 nan 0.000 0.494 221 A N 6.811 129.658 122.820 0.045 0.000 2.515 221 A HA 0.637 4.952 4.320 -0.009 0.000 0.292 221 A C -1.362 176.245 177.584 0.038 0.000 1.065 221 A CA -0.633 51.425 52.037 0.035 0.000 0.641 221 A CB 1.140 20.152 19.000 0.020 0.000 1.306 221 A HN 0.376 nan 8.150 nan 0.000 0.441 222 I N 1.410 122.000 120.570 0.033 0.000 2.297 222 I HA 0.397 4.562 4.170 -0.009 0.000 0.291 222 I C 0.192 176.325 176.117 0.026 0.000 1.033 222 I CA -0.088 61.233 61.300 0.034 0.000 1.253 222 I CB 0.458 38.476 38.000 0.031 0.000 1.396 222 I HN 0.597 nan 8.210 nan 0.000 0.476 223 R N 6.802 127.319 120.500 0.029 0.000 2.486 223 R HA 0.497 4.832 4.340 -0.009 0.000 0.286 223 R C -2.382 173.929 176.300 0.018 0.000 0.999 223 R CA -1.648 54.465 56.100 0.020 0.000 0.993 223 R CB 0.173 30.485 30.300 0.021 0.000 1.084 223 R HN 0.290 nan 8.270 nan 0.000 0.487 224 P HA -0.059 nan 4.420 nan 0.000 0.262 224 P C -0.866 176.438 177.300 0.006 0.000 1.182 224 P CA 0.255 63.361 63.100 0.010 0.000 0.761 224 P CB 0.370 32.075 31.700 0.008 0.000 0.795 225 K N 1.995 122.398 120.400 0.004 0.000 2.453 225 K HA 0.142 4.457 4.320 -0.009 0.000 0.280 225 K C -0.419 176.175 176.600 -0.011 0.000 1.045 225 K CA 0.168 56.452 56.287 -0.004 0.000 1.059 225 K CB 0.089 32.588 32.500 -0.001 0.000 0.901 225 K HN 0.212 nan 8.250 nan 0.000 0.475 226 V N 5.138 125.036 119.914 -0.026 0.000 2.409 226 V HA 0.238 4.353 4.120 -0.009 0.000 0.290 226 V C 0.152 176.214 176.094 -0.054 0.000 1.017 226 V CA -0.786 61.497 62.300 -0.028 0.000 0.841 226 V CB 0.993 32.805 31.823 -0.019 0.000 1.003 226 V HN 0.871 nan 8.190 nan 0.000 0.426 227 R N 3.480 123.958 120.500 -0.037 0.000 3.423 227 R HA -0.186 4.149 4.340 -0.009 0.000 0.271 227 R C 0.493 176.762 176.300 -0.051 0.000 1.093 227 R CA 0.719 56.794 56.100 -0.041 0.000 0.730 227 R CB -1.378 28.892 30.300 -0.051 0.000 1.190 227 R HN 0.943 nan 8.270 nan 0.000 0.437 228 D N -1.737 118.643 120.400 -0.033 0.000 2.792 228 D HA -0.164 4.471 4.640 -0.009 0.000 0.192 228 D C -0.517 175.768 176.300 -0.027 0.000 1.007 228 D CA 1.753 55.742 54.000 -0.019 0.000 1.020 228 D CB -0.221 40.577 40.800 -0.003 0.000 1.089 228 D HN 0.382 nan 8.370 nan 0.000 0.438 229 Q N 0.560 120.310 119.800 -0.083 0.000 2.303 229 Q HA 0.329 4.664 4.340 -0.009 0.000 0.257 229 Q C 0.858 176.837 176.000 -0.036 0.000 0.941 229 Q CA 0.081 55.823 55.803 -0.101 0.000 0.931 229 Q CB 1.244 29.738 28.738 -0.406 0.000 1.215 229 Q HN 0.315 nan 8.270 nan 0.000 0.437 230 E N 1.085 121.305 120.200 0.034 0.000 2.474 230 E HA 0.118 4.463 4.350 -0.009 0.000 0.194 230 E C 0.641 177.289 176.600 0.080 0.000 1.041 230 E CA -0.007 56.421 56.400 0.047 0.000 0.874 230 E CB 0.671 30.402 29.700 0.052 0.000 0.914 230 E HN 0.635 nan 8.360 nan 0.000 0.498 231 G N 0.537 109.424 108.800 0.144 0.000 2.502 231 G HA2 0.412 4.367 3.960 -0.009 0.000 0.305 231 G HA3 0.412 4.367 3.960 -0.009 0.000 0.305 231 G C -0.112 174.939 174.900 0.251 0.000 1.190 231 G CA -0.525 44.697 45.100 0.203 0.000 0.933 231 G HN -0.115 nan 8.290 nan 0.000 0.503 232 R N -0.716 119.928 120.500 0.240 0.000 2.892 232 R HA 0.611 4.946 4.340 -0.009 0.000 0.265 232 R C -0.940 175.521 176.300 0.268 0.000 1.025 232 R CA -0.998 55.265 56.100 0.271 0.000 0.982 232 R CB 1.964 32.332 30.300 0.113 0.000 1.185 232 R HN 0.571 nan 8.270 nan 0.000 0.484 233 M N 2.133 121.830 119.600 0.162 0.000 2.122 233 M HA 0.346 4.821 4.480 -0.009 0.000 0.269 233 M C -1.615 174.353 176.300 -0.554 0.000 0.954 233 M CA -0.596 54.577 55.300 -0.211 0.000 0.998 233 M CB 1.280 33.634 32.600 -0.409 0.000 1.755 233 M HN 0.326 nan 8.290 nan 0.000 0.459 234 N N 3.623 122.091 118.700 -0.386 0.000 2.499 234 N HA 0.353 5.088 4.740 -0.009 0.000 0.281 234 N C -1.824 173.204 175.510 -0.803 0.000 1.098 234 N CA 0.217 52.983 53.050 -0.474 0.000 0.979 234 N CB 0.583 39.008 38.487 -0.104 0.000 1.121 234 N HN 0.466 nan 8.380 nan 0.000 0.466 235 Y N 1.434 121.348 120.300 -0.643 0.000 2.331 235 Y HA 0.408 4.953 4.550 -0.009 0.000 0.338 235 Y C -0.401 174.840 175.900 -1.098 0.000 0.992 235 Y CA -0.692 56.893 58.100 -0.859 0.000 1.121 235 Y CB 0.815 38.569 38.460 -1.177 0.000 1.184 235 Y HN 0.411 nan 8.280 nan 0.000 0.469 236 Y N 2.161 121.976 120.300 -0.808 0.000 2.598 236 Y HA 0.554 5.099 4.550 -0.009 0.000 0.340 236 Y C -0.444 174.851 175.900 -1.007 0.000 1.038 236 Y CA -1.574 55.943 58.100 -0.971 0.000 1.100 236 Y CB 1.945 39.611 38.460 -1.324 0.000 1.281 236 Y HN 0.682 nan 8.280 nan 0.000 0.488 237 W N -0.325 120.567 121.300 -0.680 0.000 3.066 237 W HA 0.695 5.350 4.660 -0.009 0.000 0.330 237 W C -2.026 174.417 176.519 -0.127 0.000 1.253 237 W CA -0.966 56.160 57.345 -0.366 0.000 1.187 237 W CB 1.515 30.944 29.460 -0.051 0.000 1.434 237 W HN 0.631 nan 8.180 nan 0.000 0.572 238 T N 0.925 115.680 114.554 0.335 0.000 2.786 238 T HA 0.533 4.878 4.350 -0.009 0.000 0.316 238 T C -2.006 172.941 174.700 0.410 0.000 1.503 238 T CA -0.648 61.574 62.100 0.202 0.000 1.019 238 T CB 1.451 70.303 68.868 -0.027 0.000 1.415 238 T HN 0.475 nan 8.240 nan 0.000 0.496 239 L N 3.257 124.686 121.223 0.343 0.000 2.295 239 L HA 0.549 4.883 4.340 -0.009 0.000 0.281 239 L C -0.230 176.780 176.870 0.232 0.000 1.018 239 L CA -1.028 54.000 54.840 0.313 0.000 0.841 239 L CB 1.645 43.895 42.059 0.319 0.000 1.218 239 L HN 0.415 nan 8.230 nan 0.000 0.424 240 V N 3.307 123.359 119.914 0.231 0.000 2.470 240 V HA 0.100 4.215 4.120 -0.009 0.000 0.276 240 V C 0.650 176.845 176.094 0.168 0.000 1.040 240 V CA -0.700 61.719 62.300 0.198 0.000 1.008 240 V CB 0.537 32.505 31.823 0.242 0.000 0.990 240 V HN 0.594 nan 8.190 nan 0.000 0.477 241 E N 5.982 126.260 120.200 0.130 0.000 2.418 241 E HA 0.162 4.507 4.350 -0.009 0.000 0.261 241 E C -2.362 174.287 176.600 0.082 0.000 1.070 241 E CA -1.941 54.520 56.400 0.101 0.000 0.931 241 E CB 0.221 29.970 29.700 0.081 0.000 0.954 241 E HN 0.415 nan 8.360 nan 0.000 0.439 242 P HA 0.014 nan 4.420 nan 0.000 0.263 242 P C 0.655 177.966 177.300 0.018 0.000 1.195 242 P CA 0.989 64.112 63.100 0.038 0.000 0.762 242 P CB 0.374 32.092 31.700 0.030 0.000 0.799 243 G N 1.691 110.487 108.800 -0.007 0.000 2.176 243 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.253 243 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.253 243 G C 0.159 175.050 174.900 -0.016 0.000 0.979 243 G CA 0.048 45.136 45.100 -0.021 0.000 0.641 243 G HN 0.603 nan 8.290 nan 0.000 0.530 244 D N 0.874 121.276 120.400 0.003 0.000 2.277 244 D HA 0.626 5.260 4.640 -0.009 0.000 0.250 244 D C 0.421 176.721 176.300 0.001 0.000 1.032 244 D CA -0.246 53.765 54.000 0.018 0.000 0.947 244 D CB 0.911 41.743 40.800 0.053 0.000 1.159 244 D HN 0.570 nan 8.370 nan 0.000 0.460 245 K N 1.451 121.860 120.400 0.016 0.000 2.385 245 K HA 0.612 4.927 4.320 -0.009 0.000 0.248 245 K C -1.086 175.560 176.600 0.077 0.000 0.955 245 K CA -0.963 55.337 56.287 0.022 0.000 0.816 245 K CB 1.893 34.390 32.500 -0.005 0.000 1.250 245 K HN 0.427 nan 8.250 nan 0.000 0.434 246 I N 1.831 122.486 120.570 0.141 0.000 2.465 246 I HA 0.306 4.470 4.170 -0.009 0.000 0.291 246 I C -1.287 174.889 176.117 0.098 0.000 1.014 246 I CA -0.409 60.937 61.300 0.076 0.000 1.093 246 I CB 2.273 40.324 38.000 0.085 0.000 1.267 246 I HN 0.788 nan 8.210 nan 0.000 0.431 247 T N 7.199 121.708 114.554 -0.074 0.000 2.824 247 T HA 0.539 4.884 4.350 -0.009 0.000 0.280 247 T C -0.884 173.661 174.700 -0.258 0.000 0.995 247 T CA -0.101 62.004 62.100 0.008 0.000 1.009 247 T CB 0.778 69.701 68.868 0.093 0.000 0.955 247 T HN 0.249 nan 8.240 nan 0.000 0.452 248 F N 1.847 121.798 119.950 0.000 0.000 2.469 248 F HA 0.542 5.063 4.527 -0.009 0.000 0.332 248 F C 0.567 176.375 175.800 0.013 0.000 1.103 248 F CA -0.887 57.065 58.000 -0.079 0.000 0.979 248 F CB 1.692 40.608 39.000 -0.140 0.000 1.137 248 F HN 0.457 nan 8.300 nan 0.000 0.463 249 E N 2.332 122.645 120.200 0.188 0.000 2.294 249 E HA 0.734 5.079 4.350 -0.009 0.000 0.272 249 E C -1.891 174.724 176.600 0.025 0.000 0.896 249 E CA -0.562 55.936 56.400 0.163 0.000 0.802 249 E CB 1.439 31.308 29.700 0.282 0.000 1.267 249 E HN 0.757 nan 8.360 nan 0.000 0.406 250 A N 2.313 125.081 122.820 -0.088 0.000 2.515 250 A HA 0.514 4.828 4.320 -0.009 0.000 0.298 250 A C 0.060 177.519 177.584 -0.208 0.000 1.059 250 A CA -0.496 51.395 52.037 -0.243 0.000 0.698 250 A CB 1.678 20.588 19.000 -0.150 0.000 1.289 250 A HN 0.582 nan 8.150 nan 0.000 0.404 251 T N -1.380 112.921 114.554 -0.421 0.000 3.134 251 T HA 0.561 4.906 4.350 -0.009 0.000 0.260 251 T C 0.719 175.086 174.700 -0.556 0.000 1.027 251 T CA 0.465 62.423 62.100 -0.237 0.000 0.913 251 T CB -0.314 68.409 68.868 -0.242 0.000 1.046 251 T HN 2.427 nan 8.240 nan 0.000 0.553 252 G N 1.090 109.435 108.800 -0.758 0.000 2.359 252 G HA2 0.225 4.179 3.960 -0.009 0.000 0.314 252 G HA3 0.225 4.179 3.960 -0.009 0.000 0.314 252 G C -0.356 173.961 174.900 -0.972 0.000 1.364 252 G CA -0.405 43.902 45.100 -1.322 0.000 0.978 252 G HN 0.076 nan 8.290 nan 0.000 0.615 253 N N -2.298 115.453 118.700 -1.581 0.000 2.828 253 N HA -0.199 4.536 4.740 -0.009 0.000 0.248 253 N C 0.137 175.378 175.510 -0.448 0.000 1.044 253 N CA 1.241 53.695 53.050 -0.994 0.000 0.851 253 N CB -0.590 37.509 38.487 -0.646 0.000 1.136 253 N HN 0.973 nan 8.380 nan 0.000 0.572 254 L N 1.806 122.830 121.223 -0.330 0.000 2.264 254 L HA 0.361 4.696 4.340 -0.009 0.000 0.287 254 L C -0.130 176.649 176.870 -0.151 0.000 1.039 254 L CA -0.551 54.167 54.840 -0.203 0.000 0.829 254 L CB 1.487 43.435 42.059 -0.185 0.000 1.211 254 L HN -0.060 nan 8.230 nan 0.000 0.427 255 V N 6.782 126.613 119.914 -0.139 0.000 2.341 255 V HA 0.132 4.247 4.120 -0.009 0.000 0.248 255 V C 0.554 176.618 176.094 -0.049 0.000 1.107 255 V CA -0.256 61.989 62.300 -0.092 0.000 1.069 255 V CB 0.329 32.093 31.823 -0.098 0.000 1.177 255 V HN 0.633 nan 8.190 nan 0.000 0.492 256 V N 4.622 124.419 119.914 -0.194 0.000 2.924 256 V HA 0.446 4.561 4.120 -0.009 0.000 0.305 256 V C -2.224 173.816 176.094 -0.090 0.000 1.073 256 V CA -2.077 60.037 62.300 -0.311 0.000 1.098 256 V CB 0.471 31.879 31.823 -0.692 0.000 1.000 256 V HN 0.580 nan 8.190 nan 0.000 0.484 257 P HA 0.318 nan 4.420 nan 0.000 0.271 257 P C -0.056 177.338 177.300 0.157 0.000 1.216 257 P CA -0.167 62.981 63.100 0.080 0.000 0.776 257 P CB 0.924 32.673 31.700 0.082 0.000 0.881 258 R N 2.074 122.611 120.500 0.063 0.000 2.167 258 R HA 0.165 4.500 4.340 -0.009 0.000 0.195 258 R C -0.220 175.850 176.300 -0.384 0.000 1.027 258 R CA 0.377 56.455 56.100 -0.037 0.000 1.114 258 R CB 0.265 30.598 30.300 0.055 0.000 1.075 258 R HN 0.374 nan 8.270 nan 0.000 0.538 259 Y N 0.249 120.385 120.300 -0.274 0.000 2.377 259 Y HA 0.634 5.179 4.550 -0.009 0.000 0.339 259 Y C 0.140 175.560 175.900 -0.799 0.000 1.011 259 Y CA -0.699 57.062 58.100 -0.565 0.000 1.093 259 Y CB 2.114 40.259 38.460 -0.525 0.000 1.201 259 Y HN 0.185 nan 8.280 nan 0.000 0.455 260 A N 2.295 124.466 122.820 -1.082 0.000 2.468 260 A HA 0.903 5.217 4.320 -0.009 0.000 0.277 260 A C -1.816 174.975 177.584 -1.322 0.000 1.203 260 A CA -0.646 50.763 52.037 -1.046 0.000 0.932 260 A CB 0.819 19.229 19.000 -0.983 0.000 1.438 260 A HN 0.582 nan 8.150 nan 0.000 0.468 261 F N -0.186 119.550 119.950 -0.356 0.000 2.659 261 F HA 0.547 5.069 4.527 -0.008 0.000 0.342 261 F C 0.600 176.351 175.800 -0.081 0.000 1.168 261 F CA -0.405 57.406 58.000 -0.316 0.000 1.003 261 F CB 1.537 40.203 39.000 -0.557 0.000 1.267 261 F HN 0.646 nan 8.300 nan 0.000 0.463 262 A N 6.225 129.210 122.820 0.274 0.000 2.491 262 A HA 0.591 4.906 4.320 -0.009 0.000 0.261 262 A C -0.078 177.512 177.584 0.010 0.000 1.101 262 A CA 0.006 52.143 52.037 0.167 0.000 0.772 262 A CB -0.008 19.045 19.000 0.088 0.000 1.043 262 A HN 0.868 nan 8.150 nan 0.000 0.501 263 M N 2.126 121.753 119.600 0.044 0.000 2.322 263 M HA 0.576 5.051 4.480 -0.009 0.000 0.285 263 M C -1.586 174.758 176.300 0.073 0.000 1.119 263 M CA -0.276 55.055 55.300 0.051 0.000 0.953 263 M CB 1.847 34.501 32.600 0.089 0.000 1.701 263 M HN 0.522 nan 8.290 nan 0.000 0.479 264 E N 3.969 124.200 120.200 0.052 0.000 2.129 264 E HA 0.451 4.796 4.350 -0.009 0.000 0.268 264 E C -1.118 175.484 176.600 0.004 0.000 0.900 264 E CA -0.667 55.752 56.400 0.031 0.000 0.755 264 E CB 1.507 31.217 29.700 0.016 0.000 1.117 264 E HN 0.683 nan 8.360 nan 0.000 0.410 265 R N 2.527 123.037 120.500 0.016 0.000 2.604 265 R HA 0.465 4.799 4.340 -0.009 0.000 0.287 265 R C 0.066 176.362 176.300 -0.007 0.000 0.970 265 R CA -0.802 55.292 56.100 -0.010 0.000 0.946 265 R CB 1.187 31.501 30.300 0.023 0.000 1.127 265 R HN 0.405 nan 8.270 nan 0.000 0.473 266 N N 0.920 119.605 118.700 -0.026 0.000 2.531 266 N HA 0.269 5.003 4.740 -0.009 0.000 0.301 266 N C 0.359 175.871 175.510 0.005 0.000 1.310 266 N CA -0.566 52.478 53.050 -0.010 0.000 0.949 266 N CB 0.456 38.930 38.487 -0.021 0.000 1.111 266 N HN 0.547 nan 8.380 nan 0.000 0.565 267 A N -0.231 122.594 122.820 0.008 0.000 1.908 267 A HA 0.383 4.698 4.320 -0.009 0.000 0.217 267 A C 1.330 178.921 177.584 0.012 0.000 1.378 267 A CA 1.341 53.386 52.037 0.015 0.000 0.613 267 A CB -1.606 17.404 19.000 0.015 0.000 1.053 267 A HN 0.943 nan 8.150 nan 0.000 0.484 268 G N -0.675 108.131 108.800 0.011 0.000 2.582 268 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.300 268 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.300 268 G C 0.699 175.613 174.900 0.023 0.000 1.300 268 G CA 1.394 46.504 45.100 0.016 0.000 0.959 268 G HN 1.770 nan 8.290 nan 0.000 0.548 269 S N -0.608 115.119 115.700 0.046 0.000 2.596 269 S HA 0.687 5.152 4.470 -0.009 0.000 0.262 269 S C 0.938 175.561 174.600 0.039 0.000 1.218 269 S CA 0.528 58.759 58.200 0.052 0.000 0.998 269 S CB 1.012 64.292 63.200 0.134 0.000 1.060 269 S HN 2.201 nan 8.310 nan 0.000 0.552 270 G N -0.772 108.044 108.800 0.027 0.000 3.212 270 G HA2 0.639 4.594 3.960 -0.009 0.000 0.188 270 G HA3 0.639 4.594 3.960 -0.009 0.000 0.188 270 G C -1.041 173.873 174.900 0.022 0.000 1.254 270 G CA -0.551 44.551 45.100 0.003 0.000 0.957 270 G HN 1.139 nan 8.290 nan 0.000 0.596 271 I N -1.431 119.125 120.570 -0.024 0.000 2.545 271 I HA 0.681 4.846 4.170 -0.009 0.000 0.292 271 I C -1.105 174.984 176.117 -0.047 0.000 1.040 271 I CA -0.974 60.308 61.300 -0.031 0.000 1.068 271 I CB 2.070 40.009 38.000 -0.101 0.000 1.251 271 I HN 0.334 nan 8.210 nan 0.000 0.424 272 I N 7.054 127.614 120.570 -0.018 0.000 2.354 272 I HA 0.362 4.527 4.170 -0.009 0.000 0.292 272 I C -0.806 175.263 176.117 -0.079 0.000 0.989 272 I CA -0.621 60.644 61.300 -0.058 0.000 1.188 272 I CB 1.595 39.566 38.000 -0.050 0.000 1.342 272 I HN 0.499 nan 8.210 nan 0.000 0.457 273 I N 6.105 126.622 120.570 -0.089 0.000 2.287 273 I HA 0.253 4.417 4.170 -0.009 0.000 0.290 273 I C 0.268 176.340 176.117 -0.075 0.000 1.069 273 I CA 0.505 61.752 61.300 -0.088 0.000 1.237 273 I CB 0.767 38.722 38.000 -0.074 0.000 1.418 273 I HN 0.467 nan 8.210 nan 0.000 0.481 274 S N 3.608 119.269 115.700 -0.066 0.000 2.550 274 S HA 0.399 4.864 4.470 -0.009 0.000 0.270 274 S C 0.053 174.651 174.600 -0.003 0.000 1.145 274 S CA -0.690 57.486 58.200 -0.041 0.000 0.852 274 S CB 1.441 64.612 63.200 -0.049 0.000 1.119 274 S HN 0.574 nan 8.310 nan 0.000 0.465 275 D N 1.455 121.861 120.400 0.009 0.000 2.305 275 D HA 0.066 4.700 4.640 -0.009 0.000 0.206 275 D C 0.237 176.569 176.300 0.053 0.000 0.974 275 D CA 0.610 54.630 54.000 0.034 0.000 0.871 275 D CB -0.099 40.713 40.800 0.020 0.000 0.947 275 D HN 0.582 nan 8.370 nan 0.000 0.516 276 T N 3.464 118.043 114.554 0.042 0.000 2.903 276 T HA 0.014 4.359 4.350 -0.009 0.000 0.299 276 T C -2.355 172.387 174.700 0.070 0.000 1.041 276 T CA -0.630 61.501 62.100 0.052 0.000 1.138 276 T CB 0.576 69.467 68.868 0.038 0.000 1.040 276 T HN -0.036 nan 8.240 nan 0.000 0.524 277 P HA 0.143 nan 4.420 nan 0.000 0.264 277 P C -0.128 177.227 177.300 0.091 0.000 1.193 277 P CA -0.351 62.785 63.100 0.059 0.000 0.763 277 P CB 0.388 32.171 31.700 0.138 0.000 0.810 278 V N 5.420 125.307 119.914 -0.045 0.000 2.715 278 V HA 0.143 4.258 4.120 -0.009 0.000 0.299 278 V C -0.249 175.833 176.094 -0.021 0.000 1.054 278 V CA 0.339 62.623 62.300 -0.027 0.000 1.077 278 V CB -0.023 31.701 31.823 -0.165 0.000 0.972 278 V HN 0.526 nan 8.190 nan 0.000 0.484 279 H N 3.287 122.337 119.070 -0.034 0.000 2.928 279 H HA 0.306 4.856 4.556 -0.009 0.000 0.371 279 H C -1.258 174.061 175.328 -0.016 0.000 1.186 279 H CA -0.631 55.403 56.048 -0.024 0.000 1.134 279 H CB 2.121 31.880 29.762 -0.005 0.000 1.824 279 H HN 0.755 nan 8.280 nan 0.000 0.554 280 D N 2.248 122.696 120.400 0.081 0.000 2.563 280 D HA 0.217 4.852 4.640 -0.009 0.000 0.222 280 D C -0.510 175.850 176.300 0.100 0.000 1.145 280 D CA -0.119 53.918 54.000 0.062 0.000 1.001 280 D CB -0.927 39.882 40.800 0.016 0.000 1.049 280 D HN 0.506 nan 8.370 nan 0.000 0.515 281 c N 1.310 119.969 118.600 0.098 0.000 3.241 281 c HA 0.668 5.233 4.570 -0.009 0.000 0.312 281 c C -0.321 173.803 174.090 0.058 0.000 1.350 281 c CA -1.204 55.167 56.329 0.070 0.000 1.415 281 c CB 1.320 43.865 42.510 0.058 0.000 1.770 281 c HN 0.331 nan 8.230 nan 0.000 0.466 282 N N 0.367 119.092 118.700 0.041 0.000 2.489 282 N HA 0.826 5.561 4.740 -0.009 0.000 0.284 282 N C -0.609 174.921 175.510 0.032 0.000 1.158 282 N CA 0.318 53.391 53.050 0.039 0.000 0.965 282 N CB 1.949 40.453 38.487 0.029 0.000 1.195 282 N HN 1.008 nan 8.380 nan 0.000 0.506 283 T N -1.612 112.962 114.554 0.034 0.000 2.830 283 T HA 0.223 4.568 4.350 -0.009 0.000 0.322 283 T C 0.143 174.851 174.700 0.014 0.000 1.501 283 T CA -0.364 61.748 62.100 0.020 0.000 1.036 283 T CB 1.103 69.982 68.868 0.018 0.000 1.379 283 T HN 0.375 nan 8.240 nan 0.000 0.493 284 T N 0.724 115.279 114.554 0.001 0.000 3.023 284 T HA 0.332 4.677 4.350 -0.009 0.000 0.253 284 T C 0.100 174.789 174.700 -0.020 0.000 1.038 284 T CA 0.141 62.238 62.100 -0.005 0.000 0.962 284 T CB -0.263 68.601 68.868 -0.006 0.000 1.018 284 T HN 0.662 nan 8.240 nan 0.000 0.521 285 c N 2.087 120.671 118.600 -0.027 0.000 2.607 285 c HA 0.767 5.331 4.570 -0.009 0.000 0.350 285 c C -1.345 172.703 174.090 -0.069 0.000 1.101 285 c CA -0.642 55.660 56.329 -0.046 0.000 1.282 285 c CB 0.976 43.471 42.510 -0.025 0.000 1.825 285 c HN 0.490 nan 8.230 nan 0.000 0.460 286 Q N 3.037 122.757 119.800 -0.133 0.000 2.340 286 Q HA 0.743 5.078 4.340 -0.009 0.000 0.268 286 Q C -0.116 175.757 176.000 -0.213 0.000 1.031 286 Q CA 0.086 55.775 55.803 -0.189 0.000 0.804 286 Q CB 1.923 30.452 28.738 -0.348 0.000 1.286 286 Q HN 0.930 nan 8.270 nan 0.000 0.448 287 T N 0.475 114.912 114.554 -0.194 0.000 2.930 287 T HA 0.607 4.951 4.350 -0.009 0.000 0.290 287 T C -2.060 172.452 174.700 -0.313 0.000 1.052 287 T CA -2.176 59.764 62.100 -0.266 0.000 1.017 287 T CB 1.428 70.157 68.868 -0.232 0.000 1.137 287 T HN 0.394 nan 8.240 nan 0.000 0.511 288 P HA 0.026 nan 4.420 nan 0.000 0.219 288 P C 0.940 178.076 177.300 -0.273 0.000 1.146 288 P CA 1.081 63.966 63.100 -0.357 0.000 0.808 288 P CB 0.077 31.483 31.700 -0.489 0.000 0.779 289 K N -1.664 118.524 120.400 -0.353 0.000 2.262 289 K HA 0.316 4.631 4.320 -0.009 0.000 0.200 289 K C 1.140 177.566 176.600 -0.290 0.000 1.049 289 K CA 0.637 56.723 56.287 -0.335 0.000 0.979 289 K CB 0.127 32.324 32.500 -0.505 0.000 0.773 289 K HN 0.157 nan 8.250 nan 0.000 0.474 290 G N -0.021 108.637 108.800 -0.237 0.000 2.321 290 G HA2 0.423 4.378 3.960 -0.009 0.000 0.298 290 G HA3 0.423 4.378 3.960 -0.009 0.000 0.298 290 G C -1.791 173.104 174.900 -0.008 0.000 1.385 290 G CA -0.559 44.545 45.100 0.006 0.000 0.856 290 G HN 0.114 nan 8.290 nan 0.000 0.584 291 A N -0.652 122.192 122.820 0.040 0.000 2.304 291 A HA 0.814 5.129 4.320 -0.009 0.000 0.271 291 A C 0.004 177.616 177.584 0.047 0.000 1.091 291 A CA -0.359 51.688 52.037 0.016 0.000 0.812 291 A CB 0.373 19.381 19.000 0.013 0.000 1.056 291 A HN 0.877 nan 8.150 nan 0.000 0.489 292 I N 1.696 122.281 120.570 0.024 0.000 2.411 292 I HA 0.183 4.347 4.170 -0.009 0.000 0.284 292 I C -0.407 175.720 176.117 0.016 0.000 1.012 292 I CA -0.508 60.813 61.300 0.035 0.000 1.119 292 I CB 1.600 39.622 38.000 0.038 0.000 1.261 292 I HN 0.633 nan 8.210 nan 0.000 0.448 293 N N 4.925 123.633 118.700 0.014 0.000 2.801 293 N HA 0.274 5.009 4.740 -0.009 0.000 0.235 293 N C -0.943 174.569 175.510 0.003 0.000 1.069 293 N CA 0.168 53.221 53.050 0.004 0.000 0.946 293 N CB 0.747 39.234 38.487 0.000 0.000 1.212 293 N HN 0.611 nan 8.380 nan 0.000 0.509 294 T N 0.378 114.931 114.554 -0.001 0.000 2.883 294 T HA 0.398 4.743 4.350 -0.009 0.000 0.301 294 T C 0.214 174.904 174.700 -0.018 0.000 1.158 294 T CA -0.420 61.677 62.100 -0.005 0.000 1.007 294 T CB 1.272 70.141 68.868 0.002 0.000 1.186 294 T HN 0.188 nan 8.240 nan 0.000 0.499 295 S N 1.577 117.263 115.700 -0.023 0.000 2.505 295 S HA 0.413 4.878 4.470 -0.009 0.000 0.216 295 S C 0.614 175.178 174.600 -0.061 0.000 1.018 295 S CA -0.335 57.842 58.200 -0.037 0.000 0.911 295 S CB -0.084 63.099 63.200 -0.029 0.000 0.818 295 S HN 0.554 nan 8.310 nan 0.000 0.497 296 L N 2.483 123.674 121.223 -0.053 0.000 2.483 296 L HA 0.121 4.455 4.340 -0.009 0.000 0.276 296 L C -1.633 175.132 176.870 -0.174 0.000 1.213 296 L CA -1.051 53.742 54.840 -0.078 0.000 0.843 296 L CB -0.003 42.045 42.059 -0.018 0.000 1.107 296 L HN 0.021 nan 8.230 nan 0.000 0.487 297 P HA -0.006 nan 4.420 nan 0.000 0.225 297 P C -0.638 176.124 177.300 -0.896 0.000 1.156 297 P CA 1.090 63.735 63.100 -0.759 0.000 0.787 297 P CB 0.273 31.225 31.700 -1.247 0.000 0.802 298 F N -0.628 119.322 119.950 -0.001 0.000 2.576 298 F HA 0.525 5.049 4.527 -0.004 0.000 0.313 298 F C 0.066 175.867 175.800 0.001 0.000 1.078 298 F CA -1.137 56.859 58.000 -0.006 0.000 0.921 298 F CB 1.485 40.468 39.000 -0.029 0.000 1.232 298 F HN -0.307 nan 8.300 nan 0.000 0.459 299 Q N 0.378 120.293 119.800 0.192 0.000 2.451 299 Q HA 0.541 4.876 4.340 -0.009 0.000 0.281 299 Q C -0.831 175.226 176.000 0.095 0.000 1.099 299 Q CA -0.868 55.017 55.803 0.137 0.000 0.806 299 Q CB 1.967 30.787 28.738 0.136 0.000 1.419 299 Q HN 0.507 nan 8.270 nan 0.000 0.427 300 N N 1.127 119.874 118.700 0.078 0.000 2.299 300 N HA 0.187 4.922 4.740 -0.009 0.000 0.246 300 N C -0.145 175.476 175.510 0.184 0.000 1.254 300 N CA -0.120 52.936 53.050 0.011 0.000 0.879 300 N CB 0.045 38.490 38.487 -0.069 0.000 1.214 300 N HN 0.737 nan 8.380 nan 0.000 0.510 301 I N -0.459 120.251 120.570 0.232 0.000 2.206 301 I HA -0.032 4.133 4.170 -0.009 0.000 0.239 301 I C 0.427 176.688 176.117 0.241 0.000 1.078 301 I CA 1.011 62.434 61.300 0.206 0.000 1.367 301 I CB -0.104 37.988 38.000 0.154 0.000 1.078 301 I HN 0.265 nan 8.210 nan 0.000 0.413 302 H N -0.671 118.469 119.070 0.118 0.000 3.086 302 H HA 0.177 4.729 4.556 -0.007 0.000 0.353 302 H C -2.280 172.806 175.328 -0.403 0.000 1.134 302 H CA -1.192 54.788 56.048 -0.113 0.000 1.248 302 H CB 2.646 32.323 29.762 -0.142 0.000 1.878 302 H HN -0.240 nan 8.280 nan 0.000 0.527 303 P HA -0.013 nan 4.420 nan 0.000 0.216 303 P C 0.297 177.426 177.300 -0.284 0.000 1.153 303 P CA 0.615 63.085 63.100 -1.050 0.000 0.844 303 P CB 0.449 31.534 31.700 -1.024 0.000 0.787 304 I N -0.390 120.197 120.570 0.028 0.000 2.452 304 I HA 0.187 4.352 4.170 -0.009 0.000 0.287 304 I C 0.633 176.759 176.117 0.015 0.000 1.079 304 I CA 0.972 62.309 61.300 0.063 0.000 1.387 304 I CB 0.106 38.165 38.000 0.098 0.000 1.404 304 I HN -0.171 nan 8.210 nan 0.000 0.522 305 T N 6.944 121.468 114.554 -0.050 0.000 2.894 305 T HA 0.729 5.074 4.350 -0.009 0.000 0.309 305 T C -0.859 173.779 174.700 -0.104 0.000 1.208 305 T CA -0.496 61.557 62.100 -0.079 0.000 1.016 305 T CB 1.076 69.925 68.868 -0.032 0.000 1.192 305 T HN 0.262 nan 8.240 nan 0.000 0.491 306 I N 2.401 122.882 120.570 -0.149 0.000 2.582 306 I HA 0.692 4.857 4.170 -0.009 0.000 0.292 306 I C 0.653 176.693 176.117 -0.129 0.000 1.066 306 I CA -0.483 60.722 61.300 -0.158 0.000 1.053 306 I CB 1.784 39.621 38.000 -0.272 0.000 1.241 306 I HN 0.982 nan 8.210 nan 0.000 0.421 307 G N 4.929 113.682 108.800 -0.079 0.000 2.428 307 G HA2 -0.148 3.807 3.960 -0.009 0.000 0.202 307 G HA3 -0.148 3.807 3.960 -0.009 0.000 0.202 307 G C -0.901 173.980 174.900 -0.032 0.000 1.247 307 G CA -0.728 44.342 45.100 -0.050 0.000 1.020 307 G HN 0.703 nan 8.290 nan 0.000 0.529 308 K N 0.297 120.683 120.400 -0.024 0.000 2.257 308 K HA 0.576 4.890 4.320 -0.009 0.000 0.270 308 K C -0.355 176.233 176.600 -0.020 0.000 1.098 308 K CA -0.486 55.790 56.287 -0.019 0.000 0.943 308 K CB -0.373 32.118 32.500 -0.015 0.000 1.316 308 K HN 0.670 nan 8.250 nan 0.000 0.447 309 c N 4.099 122.689 118.600 -0.015 0.000 2.562 309 c HA 0.564 5.128 4.570 -0.009 0.000 0.332 309 c C -2.118 171.969 174.090 -0.004 0.000 1.201 309 c CA -1.633 54.691 56.329 -0.008 0.000 1.803 309 c CB 0.989 43.498 42.510 -0.000 0.000 2.328 309 c HN 0.704 nan 8.230 nan 0.000 0.500 310 P HA 0.209 nan 4.420 nan 0.000 0.270 310 P C -0.727 176.606 177.300 0.055 0.000 1.223 310 P CA -0.237 62.853 63.100 -0.016 0.000 0.785 310 P CB 0.435 32.131 31.700 -0.007 0.000 0.923 311 K N 1.064 121.513 120.400 0.082 0.000 2.298 311 K HA 0.157 4.471 4.320 -0.009 0.000 0.280 311 K C -0.729 176.021 176.600 0.249 0.000 1.032 311 K CA -0.265 56.134 56.287 0.186 0.000 0.958 311 K CB -0.421 32.230 32.500 0.251 0.000 0.978 311 K HN 0.332 nan 8.250 nan 0.000 0.472 312 Y N 3.599 123.957 120.300 0.095 0.000 2.465 312 Y HA 0.305 4.851 4.550 -0.007 0.000 0.331 312 Y C -0.630 175.303 175.900 0.055 0.000 1.102 312 Y CA -0.023 58.117 58.100 0.066 0.000 1.358 312 Y CB 0.410 38.886 38.460 0.027 0.000 1.213 312 Y HN 0.236 nan 8.280 nan 0.000 0.525 313 V N 7.409 126.983 119.914 -0.567 0.000 2.823 313 V HA 0.246 4.361 4.120 -0.009 0.000 0.312 313 V C 0.424 176.111 176.094 -0.679 0.000 1.072 313 V CA -1.270 60.731 62.300 -0.498 0.000 0.937 313 V CB 2.013 33.659 31.823 -0.294 0.000 1.013 313 V HN 0.753 nan 8.190 nan 0.000 0.430 314 K N 1.005 121.135 120.400 -0.450 0.000 2.444 314 K HA 0.175 4.490 4.320 -0.009 0.000 0.193 314 K C 0.654 177.133 176.600 -0.202 0.000 1.024 314 K CA 0.039 56.138 56.287 -0.313 0.000 1.077 314 K CB 0.201 32.596 32.500 -0.174 0.000 0.833 314 K HN 0.721 nan 8.250 nan 0.000 0.517 315 S N -0.207 115.368 115.700 -0.208 0.000 2.579 315 S HA -0.051 4.413 4.470 -0.009 0.000 0.275 315 S C 1.058 175.597 174.600 -0.102 0.000 1.345 315 S CA -0.096 58.017 58.200 -0.145 0.000 1.031 315 S CB 1.506 64.610 63.200 -0.160 0.000 0.892 315 S HN 0.317 nan 8.310 nan 0.000 0.529 316 T N 0.916 115.428 114.554 -0.070 0.000 3.039 316 T HA 0.140 4.485 4.350 -0.009 0.000 0.250 316 T C 0.116 174.798 174.700 -0.030 0.000 1.052 316 T CA 0.376 62.451 62.100 -0.042 0.000 1.125 316 T CB -0.173 68.676 68.868 -0.031 0.000 0.908 316 T HN 0.730 nan 8.240 nan 0.000 0.473 317 K N 0.244 120.621 120.400 -0.037 0.000 2.542 317 K HA 0.523 4.837 4.320 -0.009 0.000 0.259 317 K C -1.539 175.041 176.600 -0.033 0.000 0.932 317 K CA -0.906 55.367 56.287 -0.024 0.000 0.820 317 K CB 1.426 33.916 32.500 -0.016 0.000 1.345 317 K HN 0.071 nan 8.250 nan 0.000 0.432 318 L N 2.243 123.457 121.223 -0.015 0.000 2.783 318 L HA 0.355 4.689 4.340 -0.009 0.000 0.265 318 L C -0.341 176.536 176.870 0.012 0.000 1.398 318 L CA -0.574 54.257 54.840 -0.015 0.000 0.802 318 L CB 0.990 43.041 42.059 -0.012 0.000 1.126 318 L HN 0.621 nan 8.230 nan 0.000 0.529 319 R N 1.518 122.021 120.500 0.005 0.000 2.351 319 R HA 0.296 4.631 4.340 -0.009 0.000 0.318 319 R C -0.741 175.568 176.300 0.016 0.000 1.055 319 R CA -0.350 55.758 56.100 0.013 0.000 0.968 319 R CB 0.617 30.921 30.300 0.008 0.000 0.974 319 R HN 0.212 nan 8.270 nan 0.000 0.439 320 L N 4.751 125.989 121.223 0.026 0.000 2.265 320 L HA 0.439 4.773 4.340 -0.009 0.000 0.289 320 L C -0.493 176.393 176.870 0.026 0.000 1.033 320 L CA -0.047 54.809 54.840 0.026 0.000 0.814 320 L CB 1.326 43.407 42.059 0.036 0.000 1.203 320 L HN 0.808 nan 8.230 nan 0.000 0.423 321 A N 3.104 125.937 122.820 0.021 0.000 2.492 321 A HA 0.420 4.735 4.320 -0.009 0.000 0.254 321 A C 1.041 178.643 177.584 0.029 0.000 1.091 321 A CA 0.511 52.564 52.037 0.027 0.000 0.768 321 A CB -0.127 18.884 19.000 0.018 0.000 1.028 321 A HN 0.937 nan 8.150 nan 0.000 0.498 322 T N 0.627 115.208 114.554 0.045 0.000 3.026 322 T HA 0.351 4.696 4.350 -0.009 0.000 0.245 322 T C 1.171 175.889 174.700 0.030 0.000 1.004 322 T CA 0.712 62.831 62.100 0.031 0.000 1.069 322 T CB -0.429 68.459 68.868 0.033 0.000 1.005 322 T HN 0.907 nan 8.240 nan 0.000 0.472 323 G N 2.099 110.955 108.800 0.093 0.000 2.504 323 G HA2 0.632 4.587 3.960 -0.009 0.000 0.257 323 G HA3 0.632 4.587 3.960 -0.009 0.000 0.257 323 G C -0.090 174.855 174.900 0.075 0.000 1.451 323 G CA -0.703 44.469 45.100 0.120 0.000 1.059 323 G HN 0.598 nan 8.290 nan 0.000 0.550 324 L N -2.273 119.009 121.223 0.097 0.000 2.391 324 L HA 0.657 4.992 4.340 -0.009 0.000 0.266 324 L C 0.837 177.728 176.870 0.035 0.000 1.035 324 L CA -1.317 53.544 54.840 0.034 0.000 0.877 324 L CB 0.480 42.545 42.059 0.011 0.000 1.504 324 L HN 0.268 nan 8.230 nan 0.000 0.503 325 R N 0.421 120.911 120.500 -0.016 0.000 2.980 325 R HA 0.106 4.441 4.340 -0.009 0.000 0.285 325 R C -0.609 175.730 176.300 0.065 0.000 1.072 325 R CA -0.064 56.038 56.100 0.004 0.000 1.203 325 R CB -0.030 30.250 30.300 -0.033 0.000 1.163 325 R HN 0.594 nan 8.270 nan 0.000 0.545 326 N N -0.085 118.656 118.700 0.069 0.000 2.310 326 N HA 0.366 5.101 4.740 -0.009 0.000 0.292 326 N C -1.363 174.195 175.510 0.080 0.000 1.049 326 N CA -0.408 52.694 53.050 0.088 0.000 0.849 326 N CB 0.978 39.497 38.487 0.053 0.000 1.532 326 N HN 0.307 nan 8.380 nan 0.000 0.479 327 I N 0.000 120.624 120.570 0.090 0.000 2.984 327 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 327 I CA 0.000 61.337 61.300 0.063 0.000 1.566 327 I CB 0.000 38.061 38.000 0.101 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494