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 3b7d_1_F DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.030 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5 T N 2.460 117.035 114.554 0.036 0.000 2.799 5 T HA 0.316 4.667 4.350 0.002 0.000 0.296 5 T C 0.544 175.269 174.700 0.041 0.000 0.947 5 T CA -0.238 61.900 62.100 0.064 0.000 1.141 5 T CB 0.536 69.435 68.868 0.051 0.000 0.891 5 T HN 0.518 nan 8.240 nan 0.000 0.533 6 V N 5.462 125.409 119.914 0.055 0.000 2.479 6 V HA 0.060 4.181 4.120 0.002 0.000 0.281 6 V C 0.571 176.680 176.094 0.025 0.000 1.031 6 V CA -0.406 61.858 62.300 -0.060 0.000 1.038 6 V CB 0.767 32.376 31.823 -0.357 0.000 0.981 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.970 126.874 119.914 -0.018 0.000 2.405 7 V HA 0.156 4.277 4.120 0.002 0.000 0.264 7 V C 0.198 176.288 176.094 -0.006 0.000 1.048 7 V CA -0.195 62.109 62.300 0.006 0.000 0.966 7 V CB 1.186 33.002 31.823 -0.012 0.000 1.015 7 V HN 0.607 nan 8.190 nan 0.000 0.477 8 V N 4.549 124.488 119.914 0.041 0.000 2.350 8 V HA 0.295 4.416 4.120 0.002 0.000 0.276 8 V C 0.525 176.606 176.094 -0.022 0.000 1.028 8 V CA -0.202 62.107 62.300 0.015 0.000 0.860 8 V CB 1.577 33.448 31.823 0.080 0.000 0.990 8 V HN 0.898 nan 8.190 nan 0.000 0.453 9 T N 4.003 118.525 114.554 -0.052 0.000 2.845 9 T HA 0.562 4.913 4.350 0.002 0.000 0.288 9 T C -0.151 174.492 174.700 -0.094 0.000 0.980 9 T CA 0.146 62.203 62.100 -0.072 0.000 1.071 9 T CB 1.140 69.968 68.868 -0.067 0.000 0.941 9 T HN 0.924 nan 8.240 nan 0.000 0.487 10 T N 3.543 118.018 114.554 -0.131 0.000 2.754 10 T HA 0.674 5.025 4.350 0.002 0.000 0.296 10 T C -1.681 172.900 174.700 -0.199 0.000 1.205 10 T CA -0.695 61.310 62.100 -0.158 0.000 1.009 10 T CB 1.190 69.957 68.868 -0.169 0.000 1.368 10 T HN 0.667 nan 8.240 nan 0.000 0.509 11 I N 1.584 122.019 120.570 -0.224 0.000 2.647 11 I HA 0.529 4.700 4.170 0.002 0.000 0.295 11 I C -0.933 175.067 176.117 -0.194 0.000 1.078 11 I CA -1.276 59.869 61.300 -0.259 0.000 1.048 11 I CB 1.676 39.405 38.000 -0.451 0.000 1.239 11 I HN 0.587 nan 8.210 nan 0.000 0.421 12 L N 6.270 127.402 121.223 -0.152 0.000 2.536 12 L HA 0.221 4.563 4.340 0.002 0.000 0.282 12 L C -0.588 176.247 176.870 -0.058 0.000 1.174 12 L CA 0.419 55.207 54.840 -0.087 0.000 0.989 12 L CB -0.357 41.670 42.059 -0.052 0.000 1.311 12 L HN 0.498 nan 8.230 nan 0.000 0.455 13 E N 1.761 121.943 120.200 -0.030 0.000 2.274 13 E HA 0.295 4.647 4.350 0.002 0.000 0.269 13 E C -1.010 175.630 176.600 0.067 0.000 0.891 13 E CA -0.405 56.020 56.400 0.041 0.000 0.784 13 E CB 1.501 31.234 29.700 0.056 0.000 1.225 13 E HN 0.297 nan 8.360 nan 0.000 0.412 14 S N 5.519 121.202 115.700 -0.029 0.000 2.565 14 S HA 0.287 4.758 4.470 0.002 0.000 0.276 14 S C -1.948 172.208 174.600 -0.739 0.000 1.326 14 S CA -0.941 57.096 58.200 -0.271 0.000 1.045 14 S CB 0.977 64.109 63.200 -0.113 0.000 0.918 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.228 nan 4.420 nan 0.000 0.254 15 P C -0.226 176.590 177.300 -0.808 0.000 1.620 15 P CA -0.106 62.410 63.100 -0.973 0.000 1.050 15 P CB -0.141 30.888 31.700 -1.118 0.000 1.539 16 Y N -0.259 119.797 120.300 -0.406 0.000 2.176 16 Y HA 0.039 4.591 4.550 0.003 0.000 0.291 16 Y C 1.348 177.087 175.900 -0.268 0.000 1.122 16 Y CA 0.825 58.783 58.100 -0.235 0.000 1.128 16 Y CB -0.154 38.245 38.460 -0.103 0.000 1.005 16 Y HN -0.258 nan 8.280 nan 0.000 0.509 17 V N 1.463 121.343 119.914 -0.057 0.000 2.569 17 V HA 0.383 4.504 4.120 0.002 0.000 0.301 17 V C -0.594 175.457 176.094 -0.072 0.000 1.044 17 V CA -0.864 61.375 62.300 -0.101 0.000 0.874 17 V CB 1.622 33.370 31.823 -0.124 0.000 1.002 17 V HN 0.129 nan 8.190 nan 0.000 0.424 18 M N 4.604 124.178 119.600 -0.042 0.000 2.550 18 M HA 0.641 5.123 4.480 0.002 0.000 0.292 18 M C -0.970 175.369 176.300 0.064 0.000 1.221 18 M CA -0.772 54.529 55.300 0.001 0.000 0.873 18 M CB 2.494 35.079 32.600 -0.025 0.000 1.727 18 M HN 0.348 nan 8.290 nan 0.000 0.459 19 M N 2.013 121.625 119.600 0.019 0.000 2.188 19 M HA 0.315 4.796 4.480 0.002 0.000 0.354 19 M C -0.188 176.137 176.300 0.042 0.000 1.342 19 M CA 0.098 55.357 55.300 -0.069 0.000 1.117 19 M CB -0.008 32.409 32.600 -0.305 0.000 1.670 19 M HN 0.529 nan 8.290 nan 0.000 0.466 20 K N 2.056 122.497 120.400 0.067 0.000 2.380 20 K HA 0.094 4.415 4.320 0.002 0.000 0.267 20 K C 1.452 178.153 176.600 0.168 0.000 0.990 20 K CA 0.312 56.668 56.287 0.115 0.000 0.946 20 K CB 0.439 32.991 32.500 0.087 0.000 0.937 20 K HN 0.715 nan 8.250 nan 0.000 0.491 21 K N 2.005 122.473 120.400 0.113 0.000 2.059 21 K HA -0.192 4.129 4.320 0.002 0.000 0.212 21 K C 1.007 177.631 176.600 0.040 0.000 1.050 21 K CA 2.341 58.679 56.287 0.085 0.000 0.927 21 K CB -0.914 31.619 32.500 0.054 0.000 0.714 21 K HN 0.859 nan 8.250 nan 0.000 0.447 22 N N 0.172 118.880 118.700 0.012 0.000 2.610 22 N HA -0.008 4.734 4.740 0.002 0.000 0.309 22 N C 0.763 176.217 175.510 -0.094 0.000 1.536 22 N CA 0.153 53.162 53.050 -0.069 0.000 0.954 22 N CB -0.550 37.911 38.487 -0.043 0.000 1.310 22 N HN 0.730 nan 8.380 nan 0.000 0.502 23 H N 0.174 119.215 119.070 -0.048 0.000 2.456 23 H HA 0.017 4.574 4.556 0.003 0.000 0.296 23 H C 0.279 175.556 175.328 -0.084 0.000 1.079 23 H CA 0.851 56.844 56.048 -0.091 0.000 1.322 23 H CB 0.154 29.838 29.762 -0.130 0.000 1.388 23 H HN 0.191 nan 8.280 nan 0.000 0.538 24 E N 0.925 120.806 120.200 -0.530 0.000 2.160 24 E HA -0.114 4.237 4.350 0.002 0.000 0.195 24 E C 2.377 178.898 176.600 -0.132 0.000 0.991 24 E CA 1.382 57.600 56.400 -0.303 0.000 0.810 24 E CB -0.288 29.219 29.700 -0.321 0.000 0.742 24 E HN 0.476 nan 8.360 nan 0.000 0.466 25 M N 0.203 119.734 119.600 -0.116 0.000 2.288 25 M HA 0.098 4.579 4.480 0.002 0.000 0.266 25 M C 1.616 177.888 176.300 -0.046 0.000 1.072 25 M CA 0.673 55.933 55.300 -0.067 0.000 1.132 25 M CB -0.785 31.781 32.600 -0.057 0.000 1.386 25 M HN 0.018 nan 8.290 nan 0.000 0.432 26 L N 0.030 121.227 121.223 -0.044 0.000 2.416 26 L HA 0.424 4.765 4.340 0.002 0.000 0.262 26 L C 0.519 177.365 176.870 -0.041 0.000 1.093 26 L CA -0.701 54.117 54.840 -0.036 0.000 0.801 26 L CB 0.564 42.603 42.059 -0.034 0.000 1.191 26 L HN 0.175 nan 8.230 nan 0.000 0.459 27 E N 0.179 120.355 120.200 -0.039 0.000 2.299 27 E HA 0.521 4.872 4.350 0.002 0.000 0.265 27 E C 0.228 176.806 176.600 -0.037 0.000 0.911 27 E CA 0.047 56.427 56.400 -0.034 0.000 0.789 27 E CB 1.840 31.528 29.700 -0.020 0.000 1.246 27 E HN 0.726 nan 8.360 nan 0.000 0.427 28 G N 2.496 111.285 108.800 -0.018 0.000 2.583 28 G HA2 -0.379 3.583 3.960 0.002 0.000 0.292 28 G HA3 -0.379 3.583 3.960 0.002 0.000 0.292 28 G C 0.694 175.627 174.900 0.054 0.000 1.203 28 G CA 0.524 45.634 45.100 0.016 0.000 0.987 28 G HN 0.540 nan 8.290 nan 0.000 0.554 29 N N 1.545 120.279 118.700 0.058 0.000 2.459 29 N HA 0.018 4.759 4.740 0.002 0.000 0.181 29 N C 1.869 177.446 175.510 0.111 0.000 1.046 29 N CA 1.287 54.422 53.050 0.142 0.000 0.904 29 N CB -0.139 38.353 38.487 0.009 0.000 0.964 29 N HN 0.576 nan 8.380 nan 0.000 0.444 30 E N 0.661 120.869 120.200 0.012 0.000 2.418 30 E HA -0.034 4.318 4.350 0.002 0.000 0.197 30 E C 1.473 178.031 176.600 -0.070 0.000 1.026 30 E CA 0.218 56.615 56.400 -0.005 0.000 0.862 30 E CB -0.003 29.691 29.700 -0.012 0.000 0.799 30 E HN 0.422 nan 8.360 nan 0.000 0.518 31 R N -0.315 120.044 120.500 -0.234 0.000 2.237 31 R HA -0.049 4.293 4.340 0.002 0.000 0.219 31 R C 0.219 176.216 176.300 -0.506 0.000 1.080 31 R CA 0.729 56.561 56.100 -0.446 0.000 0.995 31 R CB 0.073 29.894 30.300 -0.799 0.000 0.875 31 R HN 0.112 nan 8.270 nan 0.000 0.462 32 Y N 0.134 120.445 120.300 0.019 0.000 2.549 32 Y HA 0.338 4.890 4.550 0.003 0.000 0.339 32 Y C 0.059 175.967 175.900 0.014 0.000 1.053 32 Y CA -1.461 56.636 58.100 -0.005 0.000 1.105 32 Y CB 1.387 39.835 38.460 -0.020 0.000 1.258 32 Y HN -0.026 nan 8.280 nan 0.000 0.478 33 E N 0.013 120.302 120.200 0.148 0.000 2.412 33 E HA 0.800 5.152 4.350 0.002 0.000 0.279 33 E C -0.712 175.754 176.600 -0.224 0.000 0.984 33 E CA -1.132 55.310 56.400 0.069 0.000 0.788 33 E CB 2.548 32.363 29.700 0.191 0.000 1.277 33 E HN 0.956 nan 8.360 nan 0.000 0.455 34 G N 0.160 108.595 108.800 -0.608 0.000 2.359 34 G HA2 -0.145 3.816 3.960 0.002 0.000 0.303 34 G HA3 -0.145 3.816 3.960 0.002 0.000 0.303 34 G C -0.496 173.701 174.900 -1.173 0.000 1.293 34 G CA -0.304 43.880 45.100 -1.528 0.000 0.964 34 G HN 0.629 nan 8.290 nan 0.000 0.531 35 Y N -0.046 119.422 120.300 -1.387 0.000 2.053 35 Y HA -0.199 4.352 4.550 0.002 0.000 0.277 35 Y C 3.084 178.883 175.900 -0.169 0.000 1.159 35 Y CA 3.312 61.097 58.100 -0.525 0.000 1.125 35 Y CB -0.482 37.854 38.460 -0.207 0.000 0.969 35 Y HN 0.566 nan 8.280 nan 0.000 0.492 36 C N -1.047 118.311 119.300 0.096 0.000 2.446 36 C HA -0.075 4.387 4.460 0.002 0.000 0.279 36 C C 2.752 177.693 174.990 -0.082 0.000 1.366 36 C CA 0.762 59.796 59.018 0.027 0.000 1.763 36 C CB -1.154 26.643 27.740 0.095 0.000 1.929 36 C HN 0.519 nan 8.230 nan 0.000 0.509 37 V N 1.213 121.076 119.914 -0.085 0.000 2.307 37 V HA -0.180 3.941 4.120 0.002 0.000 0.245 37 V C 2.125 178.224 176.094 0.008 0.000 1.045 37 V CA 2.175 64.468 62.300 -0.013 0.000 1.024 37 V CB -0.648 31.186 31.823 0.019 0.000 0.651 37 V HN 0.441 nan 8.190 nan 0.000 0.449 38 D N 0.006 120.403 120.400 -0.006 0.000 2.117 38 D HA -0.148 4.493 4.640 0.002 0.000 0.197 38 D C 1.959 178.204 176.300 -0.091 0.000 0.987 38 D CA 1.111 55.123 54.000 0.020 0.000 0.829 38 D CB -0.355 40.519 40.800 0.124 0.000 0.961 38 D HN 0.326 nan 8.370 nan 0.000 0.460 39 L N 0.944 122.041 121.223 -0.210 0.000 2.083 39 L HA -0.066 4.275 4.340 0.002 0.000 0.209 39 L C 2.098 178.833 176.870 -0.225 0.000 1.083 39 L CA 1.622 56.300 54.840 -0.270 0.000 0.752 39 L CB -0.780 41.037 42.059 -0.404 0.000 0.899 39 L HN -0.025 nan 8.230 nan 0.000 0.433 40 A N -0.461 122.231 122.820 -0.213 0.000 1.908 40 A HA -0.140 4.182 4.320 0.002 0.000 0.218 40 A C 2.454 179.776 177.584 -0.438 0.000 1.181 40 A CA 1.872 53.714 52.037 -0.325 0.000 0.627 40 A CB -1.155 17.675 19.000 -0.283 0.000 0.818 40 A HN 0.571 nan 8.150 nan 0.000 0.445 41 A N -0.598 122.117 122.820 -0.176 0.000 1.930 41 A HA -0.117 4.204 4.320 0.002 0.000 0.217 41 A C 1.962 179.476 177.584 -0.116 0.000 1.175 41 A CA 1.595 53.603 52.037 -0.050 0.000 0.627 41 A CB -0.333 18.719 19.000 0.086 0.000 0.815 41 A HN 0.494 nan 8.150 nan 0.000 0.443 42 E N -0.024 120.102 120.200 -0.123 0.000 2.072 42 E HA -0.098 4.253 4.350 0.002 0.000 0.190 42 E C 2.058 178.586 176.600 -0.120 0.000 0.982 42 E CA 0.754 57.094 56.400 -0.100 0.000 0.803 42 E CB -0.353 29.292 29.700 -0.093 0.000 0.755 42 E HN 0.535 nan 8.360 nan 0.000 0.453 43 I N 1.348 121.818 120.570 -0.167 0.000 2.208 43 I HA -0.215 3.957 4.170 0.002 0.000 0.245 43 I C 2.420 178.391 176.117 -0.243 0.000 1.097 43 I CA 1.138 62.359 61.300 -0.132 0.000 1.363 43 I CB -1.356 36.585 38.000 -0.099 0.000 1.051 43 I HN -0.049 nan 8.210 nan 0.000 0.413 44 A N 0.409 122.901 122.820 -0.546 0.000 1.969 44 A HA -0.217 4.104 4.320 0.002 0.000 0.218 44 A C 2.449 179.680 177.584 -0.587 0.000 1.169 44 A CA 1.539 52.898 52.037 -1.130 0.000 0.635 44 A CB -0.479 17.877 19.000 -1.073 0.000 0.810 44 A HN 0.373 nan 8.150 nan 0.000 0.445 45 K N -1.183 119.053 120.400 -0.273 0.000 2.097 45 K HA -0.197 4.125 4.320 0.002 0.000 0.205 45 K C 2.093 178.645 176.600 -0.080 0.000 1.050 45 K CA 1.360 57.568 56.287 -0.132 0.000 0.938 45 K CB -0.319 32.145 32.500 -0.061 0.000 0.718 45 K HN 0.710 nan 8.250 nan 0.000 0.442 46 H N -0.410 118.580 119.070 -0.134 0.000 2.395 46 H HA -0.057 4.500 4.556 0.002 0.000 0.299 46 H C 1.498 176.796 175.328 -0.049 0.000 1.070 46 H CA 1.589 57.593 56.048 -0.072 0.000 1.356 46 H CB 0.117 29.848 29.762 -0.051 0.000 1.401 46 H HN 0.311 nan 8.280 nan 0.000 0.524 47 C N 0.180 119.479 119.300 -0.001 0.000 2.563 47 C HA 0.270 4.732 4.460 0.002 0.000 0.268 47 C C 1.429 176.446 174.990 0.046 0.000 1.365 47 C CA 0.639 59.702 59.018 0.074 0.000 1.754 47 C CB -0.523 27.419 27.740 0.336 0.000 1.932 47 C HN 0.832 nan 8.230 nan 0.000 0.536 48 G N 1.738 110.480 108.800 -0.097 0.000 2.326 48 G HA2 -0.200 3.761 3.960 0.002 0.000 0.286 48 G HA3 -0.200 3.761 3.960 0.002 0.000 0.286 48 G C -0.409 174.535 174.900 0.073 0.000 1.096 48 G CA 0.369 45.442 45.100 -0.046 0.000 1.003 48 G HN 0.787 nan 8.290 nan 0.000 0.503 49 F N -1.750 118.227 119.950 0.044 0.000 2.599 49 F HA 0.854 5.382 4.527 0.002 0.000 0.311 49 F C -0.127 175.753 175.800 0.132 0.000 1.076 49 F CA -2.268 55.771 58.000 0.066 0.000 0.937 49 F CB 1.249 40.280 39.000 0.051 0.000 1.282 49 F HN 0.043 nan 8.300 nan 0.000 0.460 50 K N 1.735 122.354 120.400 0.366 0.000 2.154 50 K HA 0.450 4.771 4.320 0.002 0.000 0.264 50 K C -1.524 175.375 176.600 0.499 0.000 1.008 50 K CA -0.630 55.837 56.287 0.300 0.000 0.937 50 K CB 1.273 33.853 32.500 0.133 0.000 1.002 50 K HN 0.824 nan 8.250 nan 0.000 0.469 51 Y N -1.418 119.009 120.300 0.211 0.000 2.597 51 Y HA 0.496 5.048 4.550 0.003 0.000 0.340 51 Y C -1.292 174.674 175.900 0.110 0.000 1.097 51 Y CA -1.356 56.869 58.100 0.208 0.000 1.037 51 Y CB 1.367 40.027 38.460 0.334 0.000 1.305 51 Y HN 0.332 nan 8.280 nan 0.000 0.463 52 K N 3.499 123.987 120.400 0.146 0.000 2.413 52 K HA 0.538 4.860 4.320 0.002 0.000 0.257 52 K C -1.691 174.991 176.600 0.136 0.000 0.946 52 K CA -0.656 55.663 56.287 0.053 0.000 0.823 52 K CB 1.196 33.719 32.500 0.038 0.000 1.109 52 K HN 0.924 nan 8.250 nan 0.000 0.427 53 L N 3.818 125.118 121.223 0.129 0.000 2.360 53 L HA 0.251 4.592 4.340 0.002 0.000 0.276 53 L C 0.230 177.093 176.870 -0.011 0.000 1.121 53 L CA -0.135 54.747 54.840 0.070 0.000 0.845 53 L CB 1.060 43.137 42.059 0.031 0.000 1.143 53 L HN 0.723 nan 8.230 nan 0.000 0.452 54 T N 0.990 115.504 114.554 -0.067 0.000 2.879 54 T HA 0.536 4.888 4.350 0.002 0.000 0.290 54 T C -0.307 174.312 174.700 -0.135 0.000 0.993 54 T CA -0.859 61.202 62.100 -0.066 0.000 0.975 54 T CB 1.524 70.382 68.868 -0.017 0.000 0.981 54 T HN 0.131 nan 8.240 nan 0.000 0.439 55 I N 3.373 123.857 120.570 -0.144 0.000 2.496 55 I HA 0.160 4.331 4.170 0.002 0.000 0.285 55 I C 1.104 177.168 176.117 -0.088 0.000 1.080 55 I CA -0.862 60.347 61.300 -0.150 0.000 1.404 55 I CB 1.090 39.020 38.000 -0.115 0.000 1.403 55 I HN 0.631 nan 8.210 nan 0.000 0.539 56 V N 7.630 127.482 119.914 -0.103 0.000 2.557 56 V HA 0.087 4.209 4.120 0.002 0.000 0.301 56 V C 1.597 177.661 176.094 -0.050 0.000 1.026 56 V CA 0.768 63.025 62.300 -0.073 0.000 1.137 56 V CB 1.013 32.780 31.823 -0.093 0.000 0.917 56 V HN 1.033 nan 8.190 nan 0.000 0.484 57 G N 5.052 113.838 108.800 -0.025 0.000 2.476 57 G HA2 -0.270 3.692 3.960 0.002 0.000 0.218 57 G HA3 -0.270 3.692 3.960 0.002 0.000 0.218 57 G C 0.875 175.768 174.900 -0.012 0.000 1.164 57 G CA 1.047 46.140 45.100 -0.012 0.000 0.768 57 G HN 1.014 nan 8.290 nan 0.000 0.560 58 D N -0.910 119.484 120.400 -0.010 0.000 2.339 58 D HA 0.242 4.883 4.640 0.002 0.000 0.217 58 D C 1.664 177.953 176.300 -0.019 0.000 1.050 58 D CA 0.548 54.545 54.000 -0.005 0.000 0.856 58 D CB -0.628 40.180 40.800 0.012 0.000 0.922 58 D HN 0.554 nan 8.370 nan 0.000 0.518 59 G N 0.208 108.978 108.800 -0.049 0.000 2.198 59 G HA2 -0.324 3.638 3.960 0.002 0.000 0.260 59 G HA3 -0.324 3.638 3.960 0.002 0.000 0.260 59 G C -0.023 174.809 174.900 -0.113 0.000 1.025 59 G CA 0.445 45.494 45.100 -0.085 0.000 0.769 59 G HN 0.497 nan 8.290 nan 0.000 0.507 60 K N -1.862 118.478 120.400 -0.100 0.000 2.281 60 K HA 0.616 4.937 4.320 0.002 0.000 0.242 60 K C 0.603 177.132 176.600 -0.119 0.000 0.971 60 K CA -1.108 55.143 56.287 -0.060 0.000 0.834 60 K CB 1.234 33.761 32.500 0.044 0.000 1.181 60 K HN 0.003 nan 8.250 nan 0.000 0.435 61 Y N 0.439 120.761 120.300 0.037 0.000 2.206 61 Y HA 0.093 4.644 4.550 0.002 0.000 0.292 61 Y C 1.084 177.031 175.900 0.078 0.000 1.123 61 Y CA 1.082 59.204 58.100 0.037 0.000 1.142 61 Y CB 0.602 39.083 38.460 0.034 0.000 1.006 61 Y HN 0.775 nan 8.280 nan 0.000 0.518 62 G N -0.658 108.314 108.800 0.287 0.000 2.380 62 G HA2 0.470 4.431 3.960 0.002 0.000 0.250 62 G HA3 0.470 4.431 3.960 0.002 0.000 0.250 62 G C -1.802 173.336 174.900 0.396 0.000 1.578 62 G CA -0.488 44.798 45.100 0.310 0.000 0.974 62 G HN 0.452 nan 8.290 nan 0.000 0.680 63 A N 2.236 125.283 122.820 0.377 0.000 2.574 63 A HA 0.884 5.205 4.320 0.002 0.000 0.297 63 A C -0.124 177.374 177.584 -0.143 0.000 1.062 63 A CA -0.727 51.429 52.037 0.197 0.000 0.686 63 A CB 1.571 20.625 19.000 0.090 0.000 1.285 63 A HN 1.250 nan 8.150 nan 0.000 0.403 64 R N 1.933 121.979 120.500 -0.755 0.000 2.343 64 R HA 0.093 4.435 4.340 0.002 0.000 0.326 64 R C -0.327 175.728 176.300 -0.409 0.000 1.055 64 R CA -0.212 55.301 56.100 -0.978 0.000 0.961 64 R CB 0.205 29.732 30.300 -1.287 0.000 0.978 64 R HN 0.842 nan 8.270 nan 0.000 0.443 65 D N 3.328 123.574 120.400 -0.257 0.000 2.506 65 D HA -0.106 4.536 4.640 0.002 0.000 0.234 65 D C 0.702 176.923 176.300 -0.131 0.000 1.143 65 D CA 0.510 54.430 54.000 -0.134 0.000 0.871 65 D CB 1.124 41.876 40.800 -0.080 0.000 1.190 65 D HN 0.713 nan 8.370 nan 0.000 0.459 66 A N 4.302 127.069 122.820 -0.088 0.000 1.930 66 A HA -0.179 4.143 4.320 0.002 0.000 0.217 66 A C 1.599 179.146 177.584 -0.061 0.000 1.175 66 A CA 1.380 53.373 52.037 -0.073 0.000 0.627 66 A CB 0.037 nan 19.000 nan 0.000 0.815 66 A HN 0.653 nan 8.150 nan 0.000 0.443 67 D N -1.083 119.286 120.400 -0.052 0.000 2.320 67 D HA -0.044 4.598 4.640 0.002 0.000 0.228 67 D C 2.212 178.486 176.300 -0.044 0.000 0.978 67 D CA 2.071 56.047 54.000 -0.041 0.000 0.905 67 D CB -0.891 39.891 40.800 -0.031 0.000 1.051 67 D HN 0.545 nan 8.370 nan 0.000 0.471 68 T N -1.443 113.082 114.554 -0.048 0.000 3.067 68 T HA 0.045 4.396 4.350 0.002 0.000 0.261 68 T C 1.179 175.848 174.700 -0.053 0.000 1.110 68 T CA 0.832 62.905 62.100 -0.046 0.000 1.113 68 T CB 0.276 69.118 68.868 -0.045 0.000 0.917 68 T HN -0.040 nan 8.240 nan 0.000 0.499 69 K N -0.310 120.041 120.400 -0.082 0.000 3.500 69 K HA -0.116 4.206 4.320 0.002 0.000 0.313 69 K C -0.446 176.081 176.600 -0.121 0.000 1.338 69 K CA 0.540 56.757 56.287 -0.117 0.000 0.963 69 K CB -2.343 30.117 32.500 -0.066 0.000 1.267 69 K HN 0.699 nan 8.250 nan 0.000 0.448 70 I N 0.964 121.494 120.570 -0.067 0.000 2.365 70 I HA 0.185 4.356 4.170 0.002 0.000 0.291 70 I C 0.418 176.584 176.117 0.081 0.000 1.004 70 I CA -0.672 60.660 61.300 0.053 0.000 1.311 70 I CB 0.555 38.540 38.000 -0.025 0.000 1.401 70 I HN 0.049 nan 8.210 nan 0.000 0.491 71 W N 6.159 127.650 121.300 0.318 0.000 2.253 71 W HA 0.101 4.760 4.660 -0.002 0.000 0.322 71 W C 0.579 177.233 176.519 0.225 0.000 1.342 71 W CA -0.174 57.306 57.345 0.225 0.000 1.218 71 W CB 0.133 29.669 29.460 0.126 0.000 1.205 71 W HN 0.521 nan 8.180 nan 0.000 0.551 72 N N 2.014 120.922 118.700 0.347 0.000 2.491 72 N HA 0.770 5.511 4.740 0.002 0.000 0.279 72 N C 0.648 176.289 175.510 0.219 0.000 1.236 72 N CA 0.073 53.259 53.050 0.228 0.000 0.982 72 N CB 0.150 38.715 38.487 0.131 0.000 1.194 72 N HN 0.683 nan 8.380 nan 0.000 0.582 73 G N -0.745 108.133 108.800 0.130 0.000 2.569 73 G HA2 -0.319 3.642 3.960 0.002 0.000 0.259 73 G HA3 -0.319 3.642 3.960 0.002 0.000 0.259 73 G C 0.593 175.527 174.900 0.056 0.000 1.263 73 G CA 0.473 45.619 45.100 0.077 0.000 0.928 73 G HN 0.651 nan 8.290 nan 0.000 0.572 74 M N -0.571 119.038 119.600 0.015 0.000 2.132 74 M HA -0.066 4.416 4.480 0.002 0.000 0.263 74 M C 2.829 179.106 176.300 -0.039 0.000 1.065 74 M CA 1.938 57.225 55.300 -0.022 0.000 1.122 74 M CB -0.498 32.077 32.600 -0.042 0.000 1.365 74 M HN 0.389 nan 8.290 nan 0.000 0.411 75 V N 0.383 120.283 119.914 -0.022 0.000 2.282 75 V HA -0.242 3.880 4.120 0.002 0.000 0.249 75 V C 2.563 178.551 176.094 -0.177 0.000 1.057 75 V CA 2.259 64.466 62.300 -0.154 0.000 1.032 75 V CB -1.746 29.983 31.823 -0.157 0.000 0.645 75 V HN 0.646 nan 8.190 nan 0.000 0.447 76 G N -0.734 108.093 108.800 0.045 0.000 2.440 76 G HA2 -0.228 3.734 3.960 0.002 0.000 0.218 76 G HA3 -0.228 3.734 3.960 0.002 0.000 0.218 76 G C 1.465 176.434 174.900 0.115 0.000 1.154 76 G CA 0.766 45.970 45.100 0.174 0.000 0.767 76 G HN 0.561 nan 8.290 nan 0.000 0.552 77 E N -0.020 120.213 120.200 0.056 0.000 2.204 77 E HA -0.015 4.337 4.350 0.002 0.000 0.194 77 E C 2.555 179.129 176.600 -0.043 0.000 0.989 77 E CA 0.386 56.805 56.400 0.031 0.000 0.824 77 E CB -0.077 29.625 29.700 0.004 0.000 0.756 77 E HN 0.444 nan 8.360 nan 0.000 0.477 78 L N 0.150 121.297 121.223 -0.126 0.000 2.068 78 L HA -0.107 4.234 4.340 0.002 0.000 0.204 78 L C 2.488 179.217 176.870 -0.235 0.000 1.076 78 L CA 0.525 55.256 54.840 -0.182 0.000 0.753 78 L CB -0.356 41.560 42.059 -0.239 0.000 0.910 78 L HN -0.023 nan 8.230 nan 0.000 0.439 79 V N -0.982 118.707 119.914 -0.376 0.000 2.343 79 V HA -0.282 3.840 4.120 0.002 0.000 0.247 79 V C 1.839 177.658 176.094 -0.459 0.000 1.051 79 V CA 1.734 63.711 62.300 -0.538 0.000 1.036 79 V CB -0.633 30.657 31.823 -0.889 0.000 0.654 79 V HN 0.364 nan 8.190 nan 0.000 0.451 80 Y N 0.165 120.443 120.300 -0.036 0.000 2.466 80 Y HA 0.485 5.038 4.550 0.005 0.000 0.272 80 Y C 1.830 177.718 175.900 -0.021 0.000 1.169 80 Y CA 0.186 58.280 58.100 -0.009 0.000 1.285 80 Y CB -0.051 38.419 38.460 0.018 0.000 1.078 80 Y HN 0.298 nan 8.280 nan 0.000 0.523 81 G N -0.291 108.536 108.800 0.045 0.000 2.144 81 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 81 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 81 G C 1.340 176.247 174.900 0.013 0.000 0.988 81 G CA 0.245 45.353 45.100 0.012 0.000 0.659 81 G HN 0.202 nan 8.290 nan 0.000 0.522 82 K N -0.054 120.362 120.400 0.027 0.000 2.167 82 K HA 0.430 4.752 4.320 0.002 0.000 0.203 82 K C 1.318 177.911 176.600 -0.011 0.000 1.052 82 K CA 1.369 57.666 56.287 0.016 0.000 0.956 82 K CB 0.115 32.636 32.500 0.034 0.000 0.735 82 K HN 1.013 nan 8.250 nan 0.000 0.451 83 A N 0.771 123.571 122.820 -0.033 0.000 2.423 83 A HA 0.395 4.716 4.320 0.002 0.000 0.304 83 A C -0.205 177.329 177.584 -0.082 0.000 1.104 83 A CA -0.673 51.332 52.037 -0.054 0.000 0.757 83 A CB 1.270 20.236 19.000 -0.057 0.000 1.313 83 A HN -0.028 nan 8.150 nan 0.000 0.423 84 D N -0.060 120.282 120.400 -0.096 0.000 2.338 84 D HA 0.187 4.828 4.640 0.002 0.000 0.208 84 D C -0.037 176.173 176.300 -0.151 0.000 0.997 84 D CA 1.128 55.050 54.000 -0.131 0.000 0.880 84 D CB 0.757 41.461 40.800 -0.160 0.000 0.980 84 D HN 0.458 nan 8.370 nan 0.000 0.509 85 I N -0.072 120.418 120.570 -0.133 0.000 2.787 85 I HA 0.396 4.568 4.170 0.002 0.000 0.294 85 I C -1.981 174.077 176.117 -0.098 0.000 1.365 85 I CA -0.789 60.435 61.300 -0.126 0.000 1.029 85 I CB 2.208 40.126 38.000 -0.136 0.000 1.313 85 I HN -0.220 nan 8.210 nan 0.000 0.431 86 A N 8.124 130.888 122.820 -0.095 0.000 2.267 86 A HA 0.722 5.044 4.320 0.002 0.000 0.315 86 A C -0.890 176.673 177.584 -0.034 0.000 1.297 86 A CA -0.385 51.610 52.037 -0.069 0.000 0.865 86 A CB 0.343 19.298 19.000 -0.076 0.000 1.165 86 A HN 0.579 nan 8.150 nan 0.000 0.513 87 I N 2.856 123.398 120.570 -0.047 0.000 2.388 87 I HA 0.577 4.748 4.170 0.002 0.000 0.281 87 I C 0.316 176.406 176.117 -0.046 0.000 1.046 87 I CA 0.188 61.454 61.300 -0.058 0.000 1.187 87 I CB 0.949 38.886 38.000 -0.105 0.000 1.351 87 I HN 0.765 nan 8.210 nan 0.000 0.472 88 A N 7.555 130.388 122.820 0.021 0.000 2.566 88 A HA 0.652 4.974 4.320 0.002 0.000 0.290 88 A C -2.795 174.820 177.584 0.051 0.000 1.071 88 A CA -0.963 51.072 52.037 -0.005 0.000 0.658 88 A CB 1.293 20.262 19.000 -0.051 0.000 1.285 88 A HN 0.316 nan 8.150 nan 0.000 0.427 89 P HA 0.253 nan 4.420 nan 0.000 0.231 89 P C -0.674 176.222 177.300 -0.673 0.000 1.756 89 P CA 0.180 62.738 63.100 -0.904 0.000 0.990 89 P CB -0.443 30.170 31.700 -1.812 0.000 1.973 90 L N 2.147 123.329 121.223 -0.069 0.000 2.261 90 L HA 0.292 4.633 4.340 0.002 0.000 0.289 90 L C 0.103 177.061 176.870 0.147 0.000 1.059 90 L CA 0.143 55.066 54.840 0.139 0.000 0.816 90 L CB 0.476 42.734 42.059 0.332 0.000 1.191 90 L HN -0.039 nan 8.230 nan 0.000 0.431 91 T N 6.542 121.127 114.554 0.052 0.000 2.888 91 T HA 0.258 4.609 4.350 0.002 0.000 0.301 91 T C 0.576 175.120 174.700 -0.261 0.000 1.001 91 T CA 0.135 62.226 62.100 -0.016 0.000 1.147 91 T CB -0.131 68.702 68.868 -0.058 0.000 0.931 91 T HN 0.413 nan 8.240 nan 0.000 0.541 92 I N 4.762 125.007 120.570 -0.541 0.000 2.421 92 I HA 0.191 4.362 4.170 0.002 0.000 0.291 92 I C 1.094 176.948 176.117 -0.438 0.000 1.089 92 I CA -0.117 60.607 61.300 -0.960 0.000 1.354 92 I CB -0.127 37.348 38.000 -0.875 0.000 1.413 92 I HN 0.693 nan 8.210 nan 0.000 0.513 93 T N 2.571 116.971 114.554 -0.256 0.000 2.906 93 T HA 0.328 4.680 4.350 0.002 0.000 0.295 93 T C 0.532 175.241 174.700 0.016 0.000 1.075 93 T CA -0.905 61.150 62.100 -0.075 0.000 1.005 93 T CB 2.030 70.899 68.868 0.001 0.000 1.136 93 T HN 0.366 nan 8.240 nan 0.000 0.498 94 L N 2.643 123.877 121.223 0.019 0.000 2.013 94 L HA -0.078 4.263 4.340 0.002 0.000 0.212 94 L C 2.638 179.566 176.870 0.096 0.000 1.073 94 L CA 2.693 57.560 54.840 0.046 0.000 0.753 94 L CB -0.944 41.132 42.059 0.029 0.000 0.890 94 L HN 0.796 nan 8.230 nan 0.000 0.432 95 V N -2.624 117.371 119.914 0.136 0.000 2.515 95 V HA -0.194 3.927 4.120 0.002 0.000 0.250 95 V C 2.555 178.805 176.094 0.260 0.000 1.058 95 V CA 1.808 64.247 62.300 0.231 0.000 1.064 95 V CB -1.016 30.979 31.823 0.286 0.000 0.675 95 V HN 0.479 nan 8.190 nan 0.000 0.461 96 R N 0.388 121.003 120.500 0.191 0.000 2.073 96 R HA -0.058 4.283 4.340 0.002 0.000 0.229 96 R C 2.399 178.716 176.300 0.027 0.000 1.120 96 R CA 1.474 57.592 56.100 0.031 0.000 0.967 96 R CB -0.353 30.089 30.300 0.235 0.000 0.862 96 R HN 0.585 nan 8.270 nan 0.000 0.436 97 E N 1.361 121.675 120.200 0.190 0.000 2.265 97 E HA -0.176 4.175 4.350 0.002 0.000 0.196 97 E C 1.238 177.860 176.600 0.036 0.000 0.996 97 E CA 1.251 57.751 56.400 0.166 0.000 0.832 97 E CB 0.109 29.915 29.700 0.177 0.000 0.756 97 E HN 0.318 nan 8.360 nan 0.000 0.491 98 E N -0.832 119.386 120.200 0.029 0.000 2.274 98 E HA -0.097 4.254 4.350 0.002 0.000 0.194 98 E C 1.739 178.312 176.600 -0.045 0.000 0.996 98 E CA 1.191 57.600 56.400 0.016 0.000 0.840 98 E CB 0.342 30.084 29.700 0.071 0.000 0.772 98 E HN 0.385 nan 8.360 nan 0.000 0.491 99 V N -1.700 118.121 119.914 -0.156 0.000 3.572 99 V HA 0.262 4.383 4.120 0.002 0.000 0.260 99 V C 0.748 176.630 176.094 -0.354 0.000 1.324 99 V CA -0.287 61.842 62.300 -0.284 0.000 1.068 99 V CB -0.172 31.333 31.823 -0.531 0.000 0.837 99 V HN 0.095 nan 8.190 nan 0.000 0.450 100 I N -2.433 117.922 120.570 -0.358 0.000 3.145 100 I HA 0.742 4.914 4.170 0.002 0.000 0.313 100 I C -1.485 174.444 176.117 -0.313 0.000 1.122 100 I CA -0.848 60.224 61.300 -0.380 0.000 0.987 100 I CB 2.067 39.751 38.000 -0.527 0.000 1.236 100 I HN -0.209 nan 8.210 nan 0.000 0.453 101 D N 2.242 122.462 120.400 -0.301 0.000 2.177 101 D HA 0.492 5.133 4.640 0.002 0.000 0.247 101 D C -1.227 174.910 176.300 -0.272 0.000 1.063 101 D CA 0.265 54.151 54.000 -0.191 0.000 0.867 101 D CB 1.639 42.370 40.800 -0.115 0.000 1.168 101 D HN 0.262 nan 8.370 nan 0.000 0.445 102 F N 0.837 120.766 119.950 -0.035 0.000 2.443 102 F HA 0.219 4.745 4.527 -0.003 0.000 0.335 102 F C 1.241 177.045 175.800 0.008 0.000 1.104 102 F CA -0.786 57.208 58.000 -0.009 0.000 1.013 102 F CB 1.342 40.336 39.000 -0.010 0.000 1.136 102 F HN 0.139 nan 8.300 nan 0.000 0.470 103 S N 2.796 118.650 115.700 0.257 0.000 2.596 103 S HA 0.303 4.774 4.470 0.002 0.000 0.260 103 S C -0.024 174.676 174.600 0.165 0.000 1.336 103 S CA -1.012 57.294 58.200 0.178 0.000 0.993 103 S CB 0.490 63.794 63.200 0.172 0.000 0.923 103 S HN 0.385 nan 8.310 nan 0.000 0.567 104 K N 1.850 122.313 120.400 0.105 0.000 2.414 104 K HA 0.254 4.575 4.320 0.002 0.000 0.272 104 K C -2.379 174.266 176.600 0.075 0.000 0.993 104 K CA -1.890 54.434 56.287 0.062 0.000 0.964 104 K CB -0.509 32.015 32.500 0.040 0.000 0.925 104 K HN 0.533 nan 8.250 nan 0.000 0.487 105 P HA -0.064 nan 4.420 nan 0.000 0.262 105 P C 0.307 177.618 177.300 0.019 0.000 1.182 105 P CA 0.222 63.279 63.100 -0.072 0.000 0.761 105 P CB 0.021 31.618 31.700 -0.171 0.000 0.795 106 F N 1.529 121.525 119.950 0.078 0.000 2.743 106 F HA 0.429 4.957 4.527 0.002 0.000 0.297 106 F C 0.608 176.479 175.800 0.117 0.000 1.131 106 F CA -0.212 57.856 58.000 0.113 0.000 1.426 106 F CB 0.126 39.230 39.000 0.175 0.000 1.116 106 F HN 0.111 nan 8.300 nan 0.000 0.583 107 M N 0.609 119.982 119.600 -0.379 0.000 2.322 107 M HA 0.440 4.921 4.480 0.002 0.000 0.285 107 M C -1.525 174.531 176.300 -0.406 0.000 1.119 107 M CA -0.312 54.807 55.300 -0.303 0.000 0.953 107 M CB 2.051 34.481 32.600 -0.284 0.000 1.701 107 M HN -0.117 nan 8.290 nan 0.000 0.479 108 S N 5.411 120.930 115.700 -0.303 0.000 2.475 108 S HA 0.866 5.337 4.470 0.002 0.000 0.298 108 S C -0.981 173.419 174.600 -0.334 0.000 1.119 108 S CA -0.791 57.220 58.200 -0.315 0.000 1.085 108 S CB 1.291 64.366 63.200 -0.208 0.000 1.028 108 S HN 0.572 nan 8.310 nan 0.000 0.489 109 L N 0.130 121.122 121.223 -0.384 0.000 2.669 109 L HA 1.071 5.413 4.340 0.002 0.000 0.255 109 L C -0.208 176.476 176.870 -0.309 0.000 1.123 109 L CA -0.788 53.848 54.840 -0.341 0.000 0.941 109 L CB 0.800 42.609 42.059 -0.417 0.000 1.552 109 L HN 0.771 nan 8.230 nan 0.000 0.394 110 G N -0.562 108.078 108.800 -0.267 0.000 2.606 110 G HA2 0.572 4.533 3.960 0.002 0.000 0.300 110 G HA3 0.572 4.533 3.960 0.002 0.000 0.300 110 G C -1.605 173.137 174.900 -0.264 0.000 1.360 110 G CA -0.813 44.115 45.100 -0.286 0.000 0.783 110 G HN 0.617 nan 8.290 nan 0.000 0.484 111 I N 1.900 122.262 120.570 -0.347 0.000 2.416 111 I HA 0.393 4.564 4.170 0.002 0.000 0.288 111 I C 0.840 176.834 176.117 -0.204 0.000 1.051 111 I CA 0.015 61.136 61.300 -0.298 0.000 1.375 111 I CB 1.231 38.959 38.000 -0.455 0.000 1.407 111 I HN 0.587 nan 8.210 nan 0.000 0.516 112 S N 6.500 122.127 115.700 -0.121 0.000 2.740 112 S HA 0.733 5.204 4.470 0.002 0.000 0.300 112 S C -0.661 173.913 174.600 -0.043 0.000 1.147 112 S CA -0.939 57.221 58.200 -0.067 0.000 0.871 112 S CB 1.754 64.930 63.200 -0.040 0.000 1.173 112 S HN 0.399 nan 8.310 nan 0.000 0.510 113 I N 1.327 121.887 120.570 -0.017 0.000 2.377 113 I HA 0.396 4.568 4.170 0.002 0.000 0.293 113 I C -0.307 175.819 176.117 0.014 0.000 0.987 113 I CA -0.489 60.804 61.300 -0.012 0.000 1.185 113 I CB 1.716 39.707 38.000 -0.015 0.000 1.341 113 I HN 0.612 nan 8.210 nan 0.000 0.455 114 M N 8.369 127.992 119.600 0.037 0.000 2.149 114 M HA 0.592 5.073 4.480 0.002 0.000 0.342 114 M C -1.045 175.306 176.300 0.086 0.000 1.068 114 M CA -0.550 54.805 55.300 0.092 0.000 0.991 114 M CB 1.069 33.775 32.600 0.177 0.000 1.596 114 M HN 0.590 nan 8.290 nan 0.000 0.439 115 I N 1.179 121.791 120.570 0.070 0.000 2.846 115 I HA 0.576 4.747 4.170 0.002 0.000 0.307 115 I C -0.858 175.303 176.117 0.073 0.000 1.053 115 I CA -1.072 60.265 61.300 0.061 0.000 1.050 115 I CB 1.824 39.844 38.000 0.033 0.000 1.239 115 I HN 0.644 nan 8.210 nan 0.000 0.439 116 K N 3.657 124.102 120.400 0.075 0.000 2.322 116 K HA 0.229 4.551 4.320 0.002 0.000 0.283 116 K C -0.390 176.240 176.600 0.050 0.000 1.042 116 K CA -0.434 55.893 56.287 0.067 0.000 0.958 116 K CB 0.694 33.237 32.500 0.072 0.000 0.984 116 K HN 0.589 nan 8.250 nan 0.000 0.473 117 K N 2.263 122.689 120.400 0.044 0.000 2.472 117 K HA -0.047 4.274 4.320 0.002 0.000 0.280 117 K C 0.746 177.364 176.600 0.031 0.000 1.028 117 K CA 1.045 57.353 56.287 0.035 0.000 1.045 117 K CB 0.487 33.006 32.500 0.033 0.000 0.902 117 K HN 1.019 nan 8.250 nan 0.000 0.478 118 G N 2.370 111.186 108.800 0.027 0.000 2.352 118 G HA2 -0.219 3.742 3.960 0.002 0.000 0.204 118 G HA3 -0.219 3.742 3.960 0.002 0.000 0.204 118 G C 0.177 175.090 174.900 0.022 0.000 1.004 118 G CA -0.430 44.684 45.100 0.023 0.000 0.648 118 G HN 0.543 nan 8.290 nan 0.000 0.491 119 T N 4.502 119.072 114.554 0.026 0.000 2.867 119 T HA 0.437 4.788 4.350 0.002 0.000 0.297 119 T C -1.655 173.053 174.700 0.013 0.000 0.989 119 T CA 0.345 62.458 62.100 0.023 0.000 1.159 119 T CB 1.552 70.437 68.868 0.027 0.000 0.928 119 T HN 0.243 nan 8.240 nan 0.000 0.538 120 P HA 0.264 nan 4.420 nan 0.000 0.225 120 P C -0.816 176.479 177.300 -0.008 0.000 1.768 120 P CA -0.043 63.057 63.100 0.001 0.000 0.943 120 P CB -0.256 31.445 31.700 0.001 0.000 1.936 121 I N 1.042 121.606 120.570 -0.010 0.000 2.533 121 I HA 0.231 4.402 4.170 0.002 0.000 0.290 121 I C 0.919 177.026 176.117 -0.016 0.000 1.056 121 I CA -0.566 60.720 61.300 -0.024 0.000 1.057 121 I CB 2.408 40.385 38.000 -0.039 0.000 1.240 121 I HN 0.040 nan 8.210 nan 0.000 0.423 122 E N 2.857 123.046 120.200 -0.019 0.000 2.572 122 E HA 0.137 4.489 4.350 0.002 0.000 0.220 122 E C 0.025 176.619 176.600 -0.009 0.000 0.945 122 E CA 0.070 56.464 56.400 -0.010 0.000 1.070 122 E CB 1.207 30.903 29.700 -0.006 0.000 1.090 122 E HN 0.698 nan 8.360 nan 0.000 0.506 123 S N -1.234 114.455 115.700 -0.019 0.000 2.643 123 S HA 0.579 5.051 4.470 0.002 0.000 0.270 123 S C 0.576 175.165 174.600 -0.019 0.000 1.166 123 S CA -0.307 57.889 58.200 -0.006 0.000 0.815 123 S CB 1.262 64.463 63.200 0.002 0.000 1.139 123 S HN -0.037 nan 8.310 nan 0.000 0.472 124 A N 0.385 123.226 122.820 0.035 0.000 1.969 124 A HA 0.049 4.371 4.320 0.002 0.000 0.218 124 A C 1.912 179.502 177.584 0.010 0.000 1.169 124 A CA 1.662 53.737 52.037 0.064 0.000 0.635 124 A CB -1.060 18.124 19.000 0.308 0.000 0.810 124 A HN 0.925 nan 8.150 nan 0.000 0.445 125 E N -0.017 120.186 120.200 0.004 0.000 2.051 125 E HA -0.226 4.125 4.350 0.002 0.000 0.192 125 E C 1.233 177.801 176.600 -0.053 0.000 0.991 125 E CA 1.301 57.682 56.400 -0.032 0.000 0.799 125 E CB -0.107 29.572 29.700 -0.035 0.000 0.748 125 E HN 0.533 nan 8.360 nan 0.000 0.449 126 D N 0.505 120.871 120.400 -0.056 0.000 2.104 126 D HA -0.185 4.457 4.640 0.002 0.000 0.194 126 D C 2.031 178.267 176.300 -0.108 0.000 0.994 126 D CA 0.695 54.655 54.000 -0.066 0.000 0.830 126 D CB -0.259 40.508 40.800 -0.055 0.000 0.959 126 D HN 0.158 nan 8.370 nan 0.000 0.452 127 L N 1.278 122.391 121.223 -0.183 0.000 2.013 127 L HA -0.207 4.135 4.340 0.002 0.000 0.212 127 L C 2.566 179.250 176.870 -0.311 0.000 1.073 127 L CA 1.853 56.470 54.840 -0.371 0.000 0.753 127 L CB -1.011 40.654 42.059 -0.657 0.000 0.890 127 L HN 0.068 nan 8.230 nan 0.000 0.432 128 S N -1.744 113.842 115.700 -0.189 0.000 2.447 128 S HA -0.175 4.297 4.470 0.002 0.000 0.233 128 S C 1.848 176.435 174.600 -0.022 0.000 1.006 128 S CA 0.823 58.998 58.200 -0.041 0.000 0.957 128 S CB -0.461 62.750 63.200 0.018 0.000 0.773 128 S HN 0.458 nan 8.310 nan 0.000 0.507 129 K N 0.831 121.205 120.400 -0.044 0.000 2.487 129 K HA 0.093 4.414 4.320 0.002 0.000 0.192 129 K C 0.408 176.989 176.600 -0.032 0.000 1.027 129 K CA 0.287 56.556 56.287 -0.030 0.000 1.054 129 K CB 0.098 32.580 32.500 -0.031 0.000 0.824 129 K HN 0.736 nan 8.250 nan 0.000 0.510 130 Q N -1.661 118.112 119.800 -0.044 0.000 2.495 130 Q HA 0.254 4.596 4.340 0.002 0.000 0.287 130 Q C -0.025 175.930 176.000 -0.074 0.000 1.078 130 Q CA -0.874 54.903 55.803 -0.044 0.000 0.793 130 Q CB 1.362 30.079 28.738 -0.035 0.000 1.459 130 Q HN -0.040 nan 8.270 nan 0.000 0.422 131 T N -3.756 110.756 114.554 -0.070 0.000 3.111 131 T HA 0.219 4.570 4.350 0.002 0.000 0.284 131 T C 0.740 175.416 174.700 -0.040 0.000 0.983 131 T CA 0.237 62.272 62.100 -0.109 0.000 0.900 131 T CB 0.251 69.081 68.868 -0.064 0.000 1.132 131 T HN 0.574 nan 8.240 nan 0.000 0.531 132 E N 1.782 121.973 120.200 -0.015 0.000 2.028 132 E HA 0.168 4.520 4.350 0.002 0.000 0.190 132 E C 0.144 176.763 176.600 0.032 0.000 0.984 132 E CA 0.706 57.112 56.400 0.010 0.000 0.800 132 E CB -0.089 29.616 29.700 0.009 0.000 0.758 132 E HN 0.618 nan 8.360 nan 0.000 0.448 133 I N 1.537 122.129 120.570 0.038 0.000 2.304 133 I HA 0.263 4.435 4.170 0.002 0.000 0.291 133 I C -0.033 176.159 176.117 0.126 0.000 1.018 133 I CA -0.815 60.530 61.300 0.076 0.000 1.260 133 I CB 1.375 39.409 38.000 0.057 0.000 1.390 133 I HN 0.102 nan 8.210 nan 0.000 0.475 134 A N 7.141 130.058 122.820 0.161 0.000 2.386 134 A HA 0.520 4.841 4.320 0.002 0.000 0.248 134 A C -0.838 176.853 177.584 0.178 0.000 1.082 134 A CA 0.169 52.332 52.037 0.209 0.000 0.789 134 A CB 0.181 19.354 19.000 0.289 0.000 1.025 134 A HN 0.715 nan 8.150 nan 0.000 0.490 135 Y N -1.569 118.775 120.300 0.073 0.000 2.482 135 Y HA 0.711 5.262 4.550 0.002 0.000 0.334 135 Y C -0.060 175.816 175.900 -0.041 0.000 1.091 135 Y CA -0.493 57.496 58.100 -0.185 0.000 1.027 135 Y CB 0.733 39.105 38.460 -0.146 0.000 1.306 135 Y HN 1.038 nan 8.280 nan 0.000 0.446 136 G N 0.498 109.305 108.800 0.011 0.000 2.788 136 G HA2 0.676 4.637 3.960 0.002 0.000 0.293 136 G HA3 0.676 4.637 3.960 0.002 0.000 0.293 136 G C -1.205 173.882 174.900 0.311 0.000 1.392 136 G CA -0.466 44.680 45.100 0.076 0.000 0.810 136 G HN 1.122 nan 8.290 nan 0.000 0.508 137 T N -2.570 112.250 114.554 0.443 0.000 2.773 137 T HA 0.677 5.028 4.350 0.002 0.000 0.278 137 T C -0.398 174.707 174.700 0.675 0.000 1.011 137 T CA -0.665 61.742 62.100 0.511 0.000 1.014 137 T CB 1.363 70.502 68.868 0.451 0.000 1.293 137 T HN 0.725 nan 8.240 nan 0.000 0.554 138 L N 1.386 122.926 121.223 0.529 0.000 2.483 138 L HA 0.285 4.627 4.340 0.002 0.000 0.276 138 L C 1.228 178.294 176.870 0.326 0.000 1.213 138 L CA 0.415 55.512 54.840 0.428 0.000 0.843 138 L CB 0.294 42.540 42.059 0.312 0.000 1.107 138 L HN 0.880 nan 8.230 nan 0.000 0.487 139 D N 0.217 120.762 120.400 0.241 0.000 2.371 139 D HA 0.009 4.651 4.640 0.002 0.000 0.221 139 D C -0.110 176.195 176.300 0.009 0.000 0.986 139 D CA 0.969 55.023 54.000 0.091 0.000 0.899 139 D CB 0.240 41.102 40.800 0.103 0.000 0.902 139 D HN 0.602 nan 8.370 nan 0.000 0.530 140 S N -2.777 112.964 115.700 0.068 0.000 2.625 140 S HA 0.756 5.228 4.470 0.002 0.000 0.271 140 S C 0.228 174.867 174.600 0.066 0.000 1.161 140 S CA -0.342 57.884 58.200 0.044 0.000 0.820 140 S CB 1.782 65.011 63.200 0.047 0.000 1.137 140 S HN 0.388 nan 8.310 nan 0.000 0.470 141 G N 0.874 109.699 108.800 0.042 0.000 2.582 141 G HA2 -0.057 3.905 3.960 0.002 0.000 0.222 141 G HA3 -0.057 3.905 3.960 0.002 0.000 0.222 141 G C 0.640 175.550 174.900 0.018 0.000 1.311 141 G CA 0.353 45.473 45.100 0.034 0.000 0.915 141 G HN 1.681 nan 8.290 nan 0.000 0.528 142 S N -1.165 114.533 115.700 -0.004 0.000 2.383 142 S HA -0.076 4.395 4.470 0.002 0.000 0.227 142 S C 2.519 177.115 174.600 -0.006 0.000 1.026 142 S CA 2.707 60.891 58.200 -0.025 0.000 0.981 142 S CB -0.562 62.596 63.200 -0.069 0.000 0.818 142 S HN 0.979 nan 8.310 nan 0.000 0.472 143 T N 1.470 116.039 114.554 0.024 0.000 2.737 143 T HA -0.040 4.312 4.350 0.002 0.000 0.265 143 T C 1.872 176.725 174.700 0.255 0.000 1.038 143 T CA 1.284 63.437 62.100 0.087 0.000 1.144 143 T CB -0.243 68.691 68.868 0.109 0.000 0.866 143 T HN 0.396 nan 8.240 nan 0.000 0.434 144 K N 0.700 121.232 120.400 0.221 0.000 2.097 144 K HA -0.116 4.206 4.320 0.002 0.000 0.206 144 K C 2.406 178.995 176.600 -0.018 0.000 1.049 144 K CA 1.014 57.426 56.287 0.209 0.000 0.933 144 K CB 0.036 32.601 32.500 0.110 0.000 0.717 144 K HN 0.141 nan 8.250 nan 0.000 0.442 145 E N 0.172 120.344 120.200 -0.047 0.000 2.051 145 E HA -0.204 4.147 4.350 0.002 0.000 0.192 145 E C 1.764 178.259 176.600 -0.176 0.000 0.991 145 E CA 1.033 57.352 56.400 -0.135 0.000 0.799 145 E CB -0.293 29.363 29.700 -0.073 0.000 0.748 145 E HN 0.308 nan 8.360 nan 0.000 0.449 146 F N 0.545 120.339 119.950 -0.261 0.000 2.091 146 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 146 F C 2.099 177.640 175.800 -0.432 0.000 1.103 146 F CA 1.601 59.373 58.000 -0.380 0.000 1.228 146 F CB -0.558 38.127 39.000 -0.524 0.000 0.984 146 F HN -0.050 nan 8.300 nan 0.000 0.477 147 F N 0.043 119.851 119.950 -0.237 0.000 2.186 147 F HA -0.067 4.463 4.527 0.005 0.000 0.299 147 F C 2.706 178.037 175.800 -0.782 0.000 1.090 147 F CA 1.355 59.176 58.000 -0.298 0.000 1.307 147 F CB -0.589 38.485 39.000 0.123 0.000 1.019 147 F HN -0.153 nan 8.300 nan 0.000 0.489 148 R N 0.406 120.284 120.500 -1.038 0.000 2.081 148 R HA -0.109 4.233 4.340 0.002 0.000 0.235 148 R C 2.187 178.093 176.300 -0.656 0.000 1.131 148 R CA 1.171 56.400 56.100 -1.453 0.000 0.960 148 R CB 0.008 29.717 30.300 -0.984 0.000 0.856 148 R HN 0.113 nan 8.270 nan 0.000 0.436 149 R N -0.052 120.172 120.500 -0.459 0.000 2.210 149 R HA 0.085 4.426 4.340 0.002 0.000 0.203 149 R C 0.919 177.057 176.300 -0.270 0.000 1.010 149 R CA 0.120 56.045 56.100 -0.291 0.000 1.008 149 R CB -0.316 29.837 30.300 -0.244 0.000 0.923 149 R HN 0.010 nan 8.270 nan 0.000 0.469 150 S N 1.616 117.086 115.700 -0.383 0.000 2.563 150 S HA -0.020 4.451 4.470 0.002 0.000 0.294 150 S C 1.029 175.563 174.600 -0.110 0.000 1.279 150 S CA 0.121 58.120 58.200 -0.336 0.000 1.069 150 S CB 0.500 63.441 63.200 -0.431 0.000 0.828 150 S HN 0.057 nan 8.310 nan 0.000 0.497 151 K N 3.360 123.715 120.400 -0.075 0.000 2.374 151 K HA 0.200 4.521 4.320 0.002 0.000 0.196 151 K C 0.085 176.686 176.600 0.003 0.000 1.023 151 K CA -0.007 56.269 56.287 -0.019 0.000 1.103 151 K CB 0.098 32.585 32.500 -0.023 0.000 0.848 151 K HN 0.535 nan 8.250 nan 0.000 0.528 152 I N 1.657 122.236 120.570 0.015 0.000 2.471 152 I HA 0.022 4.193 4.170 0.002 0.000 0.286 152 I C 1.773 177.870 176.117 -0.034 0.000 1.079 152 I CA -0.147 61.145 61.300 -0.013 0.000 1.398 152 I CB 0.598 38.600 38.000 0.004 0.000 1.403 152 I HN -0.005 nan 8.210 nan 0.000 0.530 153 A N 6.882 129.667 122.820 -0.058 0.000 1.884 153 A HA -0.164 4.157 4.320 0.002 0.000 0.219 153 A C 2.224 179.791 177.584 -0.029 0.000 1.197 153 A CA 2.107 54.127 52.037 -0.028 0.000 0.637 153 A CB -0.667 18.309 19.000 -0.039 0.000 0.827 153 A HN 0.591 nan 8.150 nan 0.000 0.450 154 V N -1.160 118.661 119.914 -0.155 0.000 2.295 154 V HA -0.227 3.894 4.120 0.002 0.000 0.246 154 V C 2.338 178.466 176.094 0.056 0.000 1.049 154 V CA 2.147 64.359 62.300 -0.146 0.000 1.024 154 V CB -0.958 30.657 31.823 -0.347 0.000 0.648 154 V HN 0.570 nan 8.190 nan 0.000 0.447 155 F N 0.393 120.465 119.950 0.204 0.000 2.325 155 F HA -0.033 4.495 4.527 0.002 0.000 0.299 155 F C 2.132 178.144 175.800 0.352 0.000 1.090 155 F CA 1.105 59.312 58.000 0.345 0.000 1.392 155 F CB -0.965 38.151 39.000 0.193 0.000 1.053 155 F HN 0.268 nan 8.300 nan 0.000 0.521 156 D N 0.331 120.944 120.400 0.355 0.000 2.144 156 D HA -0.168 4.473 4.640 0.002 0.000 0.200 156 D C 2.233 178.725 176.300 0.320 0.000 0.978 156 D CA 1.122 55.310 54.000 0.313 0.000 0.833 156 D CB -0.026 40.882 40.800 0.181 0.000 0.961 156 D HN 0.136 nan 8.370 nan 0.000 0.470 157 K N -0.601 119.950 120.400 0.253 0.000 2.155 157 K HA -0.061 4.260 4.320 0.002 0.000 0.203 157 K C 2.055 178.834 176.600 0.298 0.000 1.052 157 K CA 0.735 57.152 56.287 0.216 0.000 0.948 157 K CB 0.002 32.587 32.500 0.142 0.000 0.728 157 K HN 0.208 nan 8.250 nan 0.000 0.448 158 M N -0.515 119.325 119.600 0.399 0.000 2.200 158 M HA -0.161 4.320 4.480 0.002 0.000 0.265 158 M C 1.996 178.569 176.300 0.455 0.000 1.066 158 M CA 1.300 56.899 55.300 0.498 0.000 1.127 158 M CB -0.312 32.595 32.600 0.511 0.000 1.379 158 M HN 0.396 nan 8.290 nan 0.000 0.420 159 W N 1.028 122.492 121.300 0.274 0.000 2.409 159 W HA -0.148 4.516 4.660 0.006 0.000 0.299 159 W C 1.575 178.186 176.519 0.152 0.000 1.203 159 W CA 1.540 59.012 57.345 0.212 0.000 1.298 159 W CB -0.248 29.374 29.460 0.269 0.000 1.127 159 W HN 0.129 nan 8.180 nan 0.000 0.528 160 T N 0.582 115.172 114.554 0.061 0.000 2.759 160 T HA -0.318 4.033 4.350 0.002 0.000 0.269 160 T C 1.314 175.945 174.700 -0.115 0.000 1.042 160 T CA 2.032 64.079 62.100 -0.088 0.000 1.140 160 T CB -0.837 68.067 68.868 0.060 0.000 0.864 160 T HN 0.402 nan 8.240 nan 0.000 0.455 161 Y N 1.253 121.480 120.300 -0.121 0.000 2.184 161 Y HA 0.020 4.571 4.550 0.002 0.000 0.290 161 Y C 2.256 177.975 175.900 -0.302 0.000 1.129 161 Y CA 1.121 59.114 58.100 -0.178 0.000 1.144 161 Y CB -0.403 37.971 38.460 -0.142 0.000 0.995 161 Y HN 0.087 nan 8.280 nan 0.000 0.513 162 M N 0.655 119.874 119.600 -0.635 0.000 2.132 162 M HA -0.160 4.322 4.480 0.002 0.000 0.263 162 M C 2.263 178.174 176.300 -0.648 0.000 1.065 162 M CA 2.172 56.983 55.300 -0.815 0.000 1.122 162 M CB -0.297 32.096 32.600 -0.344 0.000 1.365 162 M HN 0.348 nan 8.290 nan 0.000 0.411 163 R N -0.814 119.287 120.500 -0.664 0.000 2.237 163 R HA 0.010 4.352 4.340 0.002 0.000 0.219 163 R C 1.153 177.262 176.300 -0.318 0.000 1.080 163 R CA 1.496 57.273 56.100 -0.538 0.000 0.995 163 R CB -0.393 29.311 30.300 -0.993 0.000 0.875 163 R HN 0.101 nan 8.270 nan 0.000 0.462 164 S N -0.143 115.336 115.700 -0.369 0.000 2.603 164 S HA 0.364 4.836 4.470 0.002 0.000 0.232 164 S C 0.305 174.731 174.600 -0.290 0.000 1.016 164 S CA -0.159 57.885 58.200 -0.259 0.000 0.976 164 S CB 1.062 64.141 63.200 -0.201 0.000 0.921 164 S HN 0.504 nan 8.310 nan 0.000 0.516 165 A N 2.119 124.655 122.820 -0.473 0.000 2.540 165 A HA 0.339 4.660 4.320 0.002 0.000 0.239 165 A C 0.270 177.695 177.584 -0.266 0.000 1.061 165 A CA 0.500 52.238 52.037 -0.499 0.000 0.758 165 A CB 0.203 18.690 19.000 -0.854 0.000 0.991 165 A HN 0.163 nan 8.150 nan 0.000 0.502 166 E N 2.312 122.412 120.200 -0.167 0.000 2.244 166 E HA 0.408 4.759 4.350 0.002 0.000 0.260 166 E C -2.090 174.471 176.600 -0.064 0.000 0.884 166 E CA -1.278 55.062 56.400 -0.100 0.000 0.777 166 E CB 1.482 31.140 29.700 -0.070 0.000 1.197 166 E HN 0.747 nan 8.360 nan 0.000 0.416 167 P HA 0.130 nan 4.420 nan 0.000 0.274 167 P C 0.048 177.279 177.300 -0.116 0.000 1.260 167 P CA -0.488 62.567 63.100 -0.075 0.000 0.793 167 P CB 0.596 32.259 31.700 -0.062 0.000 1.048 168 S N -0.710 114.928 115.700 -0.103 0.000 2.560 168 S HA 0.073 4.545 4.470 0.002 0.000 0.284 168 S C 1.037 175.532 174.600 -0.176 0.000 1.327 168 S CA -0.277 57.848 58.200 -0.125 0.000 1.055 168 S CB -0.124 63.063 63.200 -0.021 0.000 0.868 168 S HN 0.342 nan 8.310 nan 0.000 0.506 169 V N 2.869 122.577 119.914 -0.343 0.000 3.578 169 V HA 0.466 4.587 4.120 0.002 0.000 0.290 169 V C 0.093 176.050 176.094 -0.228 0.000 1.376 169 V CA -0.232 61.897 62.300 -0.284 0.000 1.083 169 V CB -1.096 30.487 31.823 -0.400 0.000 0.911 169 V HN 0.657 nan 8.190 nan 0.000 0.433 170 F N 1.876 121.872 119.950 0.076 0.000 2.384 170 F HA 0.679 5.208 4.527 0.003 0.000 0.338 170 F C 0.311 176.161 175.800 0.083 0.000 1.103 170 F CA -0.781 57.295 58.000 0.127 0.000 1.157 170 F CB 1.703 40.768 39.000 0.108 0.000 1.167 170 F HN 0.045 nan 8.300 nan 0.000 0.529 171 V N 0.877 120.973 119.914 0.305 0.000 2.919 171 V HA 0.567 4.688 4.120 0.002 0.000 0.316 171 V C 0.371 176.561 176.094 0.161 0.000 1.077 171 V CA -1.043 61.342 62.300 0.142 0.000 0.977 171 V CB 2.104 33.933 31.823 0.011 0.000 1.039 171 V HN 0.843 nan 8.190 nan 0.000 0.441 172 R N 0.826 121.385 120.500 0.097 0.000 2.223 172 R HA 0.221 4.562 4.340 0.002 0.000 0.198 172 R C 0.602 176.963 176.300 0.103 0.000 0.984 172 R CA 1.095 57.252 56.100 0.096 0.000 1.018 172 R CB 0.312 30.650 30.300 0.064 0.000 0.945 172 R HN 0.977 nan 8.270 nan 0.000 0.479 173 T N -4.446 110.162 114.554 0.090 0.000 2.883 173 T HA 0.223 4.575 4.350 0.002 0.000 0.296 173 T C 0.844 175.612 174.700 0.113 0.000 1.117 173 T CA -0.804 61.359 62.100 0.105 0.000 1.006 173 T CB 2.078 70.990 68.868 0.074 0.000 1.191 173 T HN -0.211 nan 8.240 nan 0.000 0.508 174 T N 1.338 115.990 114.554 0.164 0.000 2.708 174 T HA -0.048 4.303 4.350 0.002 0.000 0.266 174 T C 2.428 177.190 174.700 0.104 0.000 1.037 174 T CA 1.737 63.962 62.100 0.209 0.000 1.146 174 T CB -0.898 68.118 68.868 0.246 0.000 0.865 174 T HN 0.870 nan 8.240 nan 0.000 0.435 175 A N 1.347 124.217 122.820 0.082 0.000 1.917 175 A HA -0.232 4.090 4.320 0.002 0.000 0.219 175 A C 2.207 179.786 177.584 -0.009 0.000 1.182 175 A CA 2.201 54.265 52.037 0.046 0.000 0.633 175 A CB -0.686 18.341 19.000 0.046 0.000 0.819 175 A HN 0.656 nan 8.150 nan 0.000 0.448 176 E N -0.802 119.378 120.200 -0.032 0.000 2.072 176 E HA -0.075 4.277 4.350 0.002 0.000 0.191 176 E C 2.102 178.590 176.600 -0.187 0.000 0.985 176 E CA 0.960 57.311 56.400 -0.082 0.000 0.801 176 E CB -0.438 29.227 29.700 -0.058 0.000 0.750 176 E HN 0.506 nan 8.360 nan 0.000 0.452 177 G N 0.502 109.100 108.800 -0.335 0.000 2.421 177 G HA2 -0.235 3.727 3.960 0.002 0.000 0.216 177 G HA3 -0.235 3.727 3.960 0.002 0.000 0.216 177 G C 1.654 176.303 174.900 -0.418 0.000 1.171 177 G CA 0.955 45.577 45.100 -0.798 0.000 0.775 177 G HN 0.233 nan 8.290 nan 0.000 0.543 178 V N 1.552 121.366 119.914 -0.166 0.000 2.343 178 V HA -0.125 3.997 4.120 0.002 0.000 0.247 178 V C 3.324 179.431 176.094 0.021 0.000 1.051 178 V CA 2.021 64.343 62.300 0.036 0.000 1.036 178 V CB -0.814 31.065 31.823 0.094 0.000 0.654 178 V HN 0.477 nan 8.190 nan 0.000 0.451 179 A N -0.170 122.637 122.820 -0.021 0.000 1.933 179 A HA -0.246 4.076 4.320 0.002 0.000 0.218 179 A C 2.397 179.962 177.584 -0.033 0.000 1.175 179 A CA 1.988 54.013 52.037 -0.019 0.000 0.628 179 A CB -0.544 18.437 19.000 -0.032 0.000 0.814 179 A HN 0.483 nan 8.150 nan 0.000 0.444 180 R N -0.472 119.976 120.500 -0.087 0.000 2.092 180 R HA -0.070 4.271 4.340 0.002 0.000 0.231 180 R C 1.889 178.204 176.300 0.026 0.000 1.119 180 R CA 1.515 57.524 56.100 -0.151 0.000 0.970 180 R CB -0.326 29.706 30.300 -0.446 0.000 0.864 180 R HN 0.315 nan 8.270 nan 0.000 0.440 181 V N 0.791 120.816 119.914 0.184 0.000 2.295 181 V HA -0.232 3.890 4.120 0.002 0.000 0.246 181 V C 2.272 178.447 176.094 0.135 0.000 1.049 181 V CA 1.950 64.403 62.300 0.255 0.000 1.024 181 V CB -0.453 31.514 31.823 0.240 0.000 0.648 181 V HN 0.363 nan 8.190 nan 0.000 0.447 182 R N -0.243 120.308 120.500 0.084 0.000 2.148 182 R HA -0.038 4.304 4.340 0.002 0.000 0.223 182 R C 2.062 178.386 176.300 0.040 0.000 1.088 182 R CA 0.724 56.858 56.100 0.056 0.000 0.985 182 R CB -0.067 30.257 30.300 0.041 0.000 0.880 182 R HN 0.349 nan 8.270 nan 0.000 0.451 183 K N -0.600 119.816 120.400 0.027 0.000 2.354 183 K HA 0.183 4.504 4.320 0.002 0.000 0.194 183 K C 1.187 177.797 176.600 0.016 0.000 1.038 183 K CA 0.394 56.687 56.287 0.011 0.000 1.052 183 K CB 0.946 33.438 32.500 -0.012 0.000 0.861 183 K HN -0.061 nan 8.250 nan 0.000 0.535 184 S N 1.027 116.749 115.700 0.037 0.000 2.593 184 S HA 0.066 4.537 4.470 0.002 0.000 0.217 184 S C -0.158 174.479 174.600 0.063 0.000 0.966 184 S CA -0.045 58.185 58.200 0.050 0.000 0.914 184 S CB -0.075 63.180 63.200 0.091 0.000 0.776 184 S HN 0.231 nan 8.310 nan 0.000 0.523 185 K N 0.747 121.180 120.400 0.055 0.000 3.419 185 K HA -0.188 4.133 4.320 0.002 0.000 0.272 185 K C 0.749 177.382 176.600 0.056 0.000 0.973 185 K CA 0.208 56.523 56.287 0.048 0.000 0.749 185 K CB -2.273 30.247 32.500 0.034 0.000 1.403 185 K HN 0.534 nan 8.250 nan 0.000 0.456 186 G N -0.093 108.749 108.800 0.070 0.000 2.155 186 G HA2 -0.347 3.614 3.960 0.002 0.000 0.257 186 G HA3 -0.347 3.614 3.960 0.002 0.000 0.257 186 G C 0.616 175.564 174.900 0.079 0.000 0.983 186 G CA 0.673 45.813 45.100 0.068 0.000 0.676 186 G HN 0.326 nan 8.290 nan 0.000 0.528 187 K N -1.093 119.371 120.400 0.106 0.000 2.358 187 K HA 0.267 4.589 4.320 0.002 0.000 0.200 187 K C -0.191 176.534 176.600 0.207 0.000 1.030 187 K CA -0.172 56.188 56.287 0.122 0.000 1.097 187 K CB 0.726 33.285 32.500 0.098 0.000 0.862 187 K HN 0.521 nan 8.250 nan 0.000 0.534 188 Y N 0.590 120.931 120.300 0.067 0.000 2.386 188 Y HA 0.483 5.035 4.550 0.002 0.000 0.334 188 Y C -1.394 174.580 175.900 0.124 0.000 1.002 188 Y CA -1.307 56.849 58.100 0.093 0.000 1.068 188 Y CB 1.519 40.016 38.460 0.061 0.000 1.203 188 Y HN -0.015 nan 8.280 nan 0.000 0.443 189 A N 5.228 127.811 122.820 -0.395 0.000 2.337 189 A HA 0.615 4.936 4.320 0.002 0.000 0.329 189 A C -2.337 174.991 177.584 -0.427 0.000 1.146 189 A CA -0.538 51.345 52.037 -0.257 0.000 0.800 189 A CB 0.665 19.603 19.000 -0.104 0.000 1.220 189 A HN 0.681 nan 8.150 nan 0.000 0.472 190 Y N 2.342 122.494 120.300 -0.246 0.000 2.328 190 Y HA 0.595 5.147 4.550 0.003 0.000 0.336 190 Y C -1.107 174.810 175.900 0.029 0.000 0.960 190 Y CA -1.315 56.733 58.100 -0.087 0.000 1.134 190 Y CB 1.239 39.774 38.460 0.124 0.000 1.166 190 Y HN 0.552 nan 8.280 nan 0.000 0.464 191 L N 8.161 129.244 121.223 -0.233 0.000 2.265 191 L HA 0.574 4.916 4.340 0.002 0.000 0.288 191 L C -0.452 176.138 176.870 -0.467 0.000 1.058 191 L CA -0.256 54.460 54.840 -0.206 0.000 0.809 191 L CB 0.567 42.669 42.059 0.072 0.000 1.179 191 L HN 0.711 nan 8.230 nan 0.000 0.429 192 L N -0.160 120.847 121.223 -0.359 0.000 2.654 192 L HA 0.653 4.995 4.340 0.002 0.000 0.257 192 L C -1.030 175.765 176.870 -0.125 0.000 1.093 192 L CA -1.216 53.447 54.840 -0.294 0.000 0.903 192 L CB 1.505 43.331 42.059 -0.388 0.000 1.520 192 L HN 0.283 nan 8.230 nan 0.000 0.402 193 E N 0.689 120.856 120.200 -0.055 0.000 2.376 193 E HA 0.059 4.410 4.350 0.002 0.000 0.266 193 E C 0.923 177.531 176.600 0.013 0.000 1.009 193 E CA 0.447 56.827 56.400 -0.035 0.000 0.902 193 E CB 1.169 30.884 29.700 0.024 0.000 0.972 193 E HN 0.754 nan 8.360 nan 0.000 0.439 194 S N 2.334 118.014 115.700 -0.034 0.000 2.400 194 S HA -0.258 4.214 4.470 0.002 0.000 0.232 194 S C 1.772 176.427 174.600 0.092 0.000 1.025 194 S CA 1.802 60.003 58.200 0.002 0.000 0.993 194 S CB -0.924 62.241 63.200 -0.057 0.000 0.808 194 S HN 0.703 nan 8.310 nan 0.000 0.478 195 T N -0.220 114.407 114.554 0.121 0.000 2.777 195 T HA -0.050 4.301 4.350 0.002 0.000 0.266 195 T C 1.726 176.726 174.700 0.501 0.000 1.040 195 T CA 1.431 63.696 62.100 0.275 0.000 1.141 195 T CB -0.564 68.506 68.868 0.336 0.000 0.868 195 T HN 0.337 nan 8.240 nan 0.000 0.444 196 M N 2.300 122.130 119.600 0.384 0.000 2.175 196 M HA 0.091 4.573 4.480 0.002 0.000 0.264 196 M C 1.965 178.458 176.300 0.321 0.000 1.063 196 M CA 1.287 56.804 55.300 0.362 0.000 1.119 196 M CB -1.110 31.663 32.600 0.289 0.000 1.377 196 M HN 0.197 nan 8.290 nan 0.000 0.415 197 N N 0.858 119.702 118.700 0.239 0.000 2.069 197 N HA -0.221 4.520 4.740 0.002 0.000 0.191 197 N C 1.478 177.114 175.510 0.210 0.000 1.031 197 N CA 2.044 55.207 53.050 0.188 0.000 0.852 197 N CB -0.339 38.218 38.487 0.116 0.000 1.018 197 N HN 0.739 nan 8.380 nan 0.000 0.423 198 E N -1.663 118.695 120.200 0.264 0.000 2.347 198 E HA -0.190 4.161 4.350 0.002 0.000 0.196 198 E C 1.663 178.477 176.600 0.356 0.000 1.008 198 E CA 0.538 57.114 56.400 0.293 0.000 0.852 198 E CB -0.516 29.359 29.700 0.292 0.000 0.783 198 E HN 0.521 nan 8.360 nan 0.000 0.505 199 Y N 1.946 122.391 120.300 0.243 0.000 2.184 199 Y HA -0.076 4.475 4.550 0.003 0.000 0.290 199 Y C 2.089 177.956 175.900 -0.055 0.000 1.129 199 Y CA 1.058 59.102 58.100 -0.094 0.000 1.144 199 Y CB -0.017 38.231 38.460 -0.352 0.000 0.995 199 Y HN -0.062 nan 8.280 nan 0.000 0.513 200 I N 0.835 121.395 120.570 -0.018 0.000 2.286 200 I HA -0.269 3.902 4.170 0.002 0.000 0.248 200 I C 2.335 178.409 176.117 -0.071 0.000 1.115 200 I CA 1.654 62.905 61.300 -0.082 0.000 1.392 200 I CB -1.334 36.713 38.000 0.080 0.000 1.065 200 I HN 0.406 nan 8.210 nan 0.000 0.418 201 E N 0.589 120.796 120.200 0.011 0.000 2.267 201 E HA -0.223 4.129 4.350 0.002 0.000 0.197 201 E C 1.504 178.105 176.600 0.002 0.000 0.998 201 E CA 0.897 57.319 56.400 0.036 0.000 0.830 201 E CB 0.239 29.998 29.700 0.098 0.000 0.751 201 E HN 0.435 nan 8.360 nan 0.000 0.491 202 Q N 0.194 119.951 119.800 -0.072 0.000 2.280 202 Q HA 0.101 4.442 4.340 0.002 0.000 0.201 202 Q C -0.161 175.728 176.000 -0.186 0.000 0.890 202 Q CA 0.176 55.923 55.803 -0.094 0.000 0.947 202 Q CB 0.650 29.328 28.738 -0.100 0.000 1.081 202 Q HN 0.056 nan 8.270 nan 0.000 0.502 203 R N 0.904 121.271 120.500 -0.220 0.000 2.474 203 R HA 0.365 4.706 4.340 0.002 0.000 0.295 203 R C 0.122 176.365 176.300 -0.094 0.000 0.980 203 R CA -0.538 55.437 56.100 -0.208 0.000 0.934 203 R CB 1.245 31.382 30.300 -0.272 0.000 1.101 203 R HN -0.034 nan 8.270 nan 0.000 0.469 204 K N 2.626 122.987 120.400 -0.066 0.000 2.414 204 K HA 0.065 4.386 4.320 0.002 0.000 0.272 204 K C -1.449 175.138 176.600 -0.021 0.000 0.993 204 K CA -0.991 55.278 56.287 -0.031 0.000 0.964 204 K CB 0.449 32.937 32.500 -0.019 0.000 0.925 204 K HN 0.302 nan 8.250 nan 0.000 0.487 205 P HA 0.160 nan 4.420 nan 0.000 0.249 205 P C -0.815 176.486 177.300 0.003 0.000 1.544 205 P CA -0.182 62.918 63.100 -0.000 0.000 0.932 205 P CB -0.313 31.390 31.700 0.006 0.000 1.524 206 c N 0.935 119.534 118.600 -0.002 0.000 4.350 206 c HA -0.113 4.458 4.570 0.002 0.000 0.302 206 c C 1.101 175.202 174.090 0.018 0.000 1.390 206 c CA 1.028 57.361 56.329 0.006 0.000 2.016 206 c CB -2.959 39.557 42.510 0.009 0.000 1.271 206 c HN 0.526 nan 8.230 nan 0.000 0.760 207 D N -0.514 119.899 120.400 0.022 0.000 2.398 207 D HA 0.167 4.809 4.640 0.002 0.000 0.210 207 D C 0.624 176.948 176.300 0.042 0.000 1.094 207 D CA 0.793 54.812 54.000 0.030 0.000 0.839 207 D CB -0.009 40.809 40.800 0.029 0.000 0.963 207 D HN 0.695 nan 8.370 nan 0.000 0.506 208 T N -2.393 112.188 114.554 0.045 0.000 2.940 208 T HA 0.675 5.027 4.350 0.002 0.000 0.288 208 T C -0.224 174.512 174.700 0.059 0.000 1.033 208 T CA -0.983 61.153 62.100 0.061 0.000 1.033 208 T CB 2.313 71.227 68.868 0.077 0.000 1.079 208 T HN 0.104 nan 8.240 nan 0.000 0.496 209 M N 1.375 121.014 119.600 0.065 0.000 2.433 209 M HA 0.506 4.988 4.480 0.002 0.000 0.290 209 M C -1.394 174.945 176.300 0.064 0.000 1.173 209 M CA -0.768 54.568 55.300 0.060 0.000 0.905 209 M CB 2.299 34.928 32.600 0.047 0.000 1.692 209 M HN 0.813 nan 8.290 nan 0.000 0.462 210 K N 4.064 124.504 120.400 0.067 0.000 2.248 210 K HA 0.615 4.936 4.320 0.002 0.000 0.281 210 K C -1.340 175.285 176.600 0.041 0.000 1.054 210 K CA -0.605 55.718 56.287 0.061 0.000 0.903 210 K CB 0.853 33.400 32.500 0.078 0.000 1.077 210 K HN 0.571 nan 8.250 nan 0.000 0.474 211 V N 0.505 120.436 119.914 0.028 0.000 3.001 211 V HA 0.906 5.027 4.120 0.002 0.000 0.314 211 V C 0.061 176.160 176.094 0.010 0.000 1.099 211 V CA -0.082 62.228 62.300 0.017 0.000 0.989 211 V CB 0.975 32.805 31.823 0.011 0.000 1.040 211 V HN 1.036 nan 8.190 nan 0.000 0.434 212 G N 1.061 109.866 108.800 0.008 0.000 2.787 212 G HA2 0.355 4.317 3.960 0.002 0.000 0.685 212 G HA3 0.355 4.317 3.960 0.002 0.000 0.685 212 G C 0.197 175.099 174.900 0.003 0.000 1.437 212 G CA -0.133 44.972 45.100 0.009 0.000 0.872 212 G HN 2.153 nan 8.290 nan 0.000 0.566 213 G N 0.182 108.985 108.800 0.005 0.000 2.572 213 G HA2 0.484 4.446 3.960 0.002 0.000 0.261 213 G HA3 0.484 4.446 3.960 0.002 0.000 0.261 213 G C 0.297 175.181 174.900 -0.026 0.000 1.197 213 G CA -0.144 44.950 45.100 -0.009 0.000 0.870 213 G HN 0.880 nan 8.290 nan 0.000 0.548 214 N N -0.221 118.444 118.700 -0.059 0.000 2.454 214 N HA 0.032 4.774 4.740 0.002 0.000 0.254 214 N C 1.506 176.937 175.510 -0.133 0.000 1.228 214 N CA -0.227 52.754 53.050 -0.115 0.000 0.900 214 N CB 1.359 39.760 38.487 -0.142 0.000 1.089 214 N HN 0.347 nan 8.380 nan 0.000 0.449 215 L N 0.041 121.116 121.223 -0.248 0.000 2.162 215 L HA 0.019 4.360 4.340 0.002 0.000 0.205 215 L C 0.686 177.264 176.870 -0.485 0.000 1.086 215 L CA 0.789 55.426 54.840 -0.339 0.000 0.778 215 L CB -0.261 41.412 42.059 -0.643 0.000 0.928 215 L HN 0.606 nan 8.230 nan 0.000 0.446 216 D N -0.965 119.067 120.400 -0.614 0.000 2.781 216 D HA 0.383 5.024 4.640 0.002 0.000 0.295 216 D C -0.665 175.436 176.300 -0.332 0.000 1.143 216 D CA -0.471 53.232 54.000 -0.495 0.000 1.076 216 D CB 1.536 41.869 40.800 -0.777 0.000 1.444 216 D HN -0.075 nan 8.370 nan 0.000 0.567 217 S N -1.702 113.840 115.700 -0.264 0.000 2.548 217 S HA 0.716 5.188 4.470 0.002 0.000 0.276 217 S C -0.618 173.841 174.600 -0.235 0.000 1.129 217 S CA -0.882 57.178 58.200 -0.234 0.000 0.931 217 S CB 2.202 65.297 63.200 -0.175 0.000 1.068 217 S HN 0.895 nan 8.310 nan 0.000 0.480 218 K N 0.865 121.099 120.400 -0.276 0.000 2.428 218 K HA 0.873 5.195 4.320 0.002 0.000 0.279 218 K C -0.565 175.814 176.600 -0.368 0.000 1.041 218 K CA -1.166 54.947 56.287 -0.291 0.000 0.887 218 K CB 1.126 33.452 32.500 -0.290 0.000 1.535 218 K HN 0.926 nan 8.250 nan 0.000 0.417 219 G N -0.074 108.486 108.800 -0.400 0.000 2.660 219 G HA2 0.556 4.517 3.960 0.002 0.000 0.294 219 G HA3 0.556 4.517 3.960 0.002 0.000 0.294 219 G C -1.977 172.632 174.900 -0.485 0.000 1.369 219 G CA -0.615 44.196 45.100 -0.481 0.000 0.912 219 G HN 0.303 nan 8.290 nan 0.000 0.479 220 Y N -0.044 119.961 120.300 -0.492 0.000 2.323 220 Y HA 0.658 5.209 4.550 0.002 0.000 0.331 220 Y C 0.919 176.510 175.900 -0.515 0.000 1.092 220 Y CA -0.956 56.816 58.100 -0.546 0.000 1.150 220 Y CB 1.983 39.983 38.460 -0.767 0.000 1.200 220 Y HN 0.676 nan 8.280 nan 0.000 0.472 221 G N 2.832 111.673 108.800 0.069 0.000 2.481 221 G HA2 0.599 4.560 3.960 0.002 0.000 0.315 221 G HA3 0.599 4.560 3.960 0.002 0.000 0.315 221 G C -1.194 174.090 174.900 0.641 0.000 1.231 221 G CA -0.825 44.490 45.100 0.360 0.000 0.968 221 G HN 0.395 nan 8.290 nan 0.000 0.482 222 I N 1.191 122.084 120.570 0.539 0.000 2.441 222 I HA 0.455 4.627 4.170 0.002 0.000 0.287 222 I C 0.703 176.921 176.117 0.169 0.000 1.049 222 I CA -0.529 60.947 61.300 0.294 0.000 1.381 222 I CB 0.897 38.987 38.000 0.149 0.000 1.409 222 I HN 0.513 nan 8.210 nan 0.000 0.523 223 A N 5.474 128.287 122.820 -0.012 0.000 2.350 223 A HA 0.873 5.194 4.320 0.002 0.000 0.324 223 A C -0.054 177.398 177.584 -0.219 0.000 1.118 223 A CA -0.389 51.480 52.037 -0.280 0.000 0.783 223 A CB 1.423 20.079 19.000 -0.572 0.000 1.236 223 A HN 0.780 nan 8.150 nan 0.000 0.457 224 T N -0.415 113.991 114.554 -0.246 0.000 2.883 224 T HA 0.783 5.134 4.350 0.002 0.000 0.296 224 T C -3.189 171.376 174.700 -0.225 0.000 1.117 224 T CA -2.077 59.905 62.100 -0.196 0.000 1.006 224 T CB 1.516 70.301 68.868 -0.139 0.000 1.191 224 T HN 0.315 nan 8.240 nan 0.000 0.508 225 P HA 0.207 nan 4.420 nan 0.000 0.270 225 P C -0.416 176.788 177.300 -0.161 0.000 1.223 225 P CA -0.545 62.439 63.100 -0.194 0.000 0.785 225 P CB 0.364 31.968 31.700 -0.159 0.000 0.923 226 K N 1.417 121.722 120.400 -0.158 0.000 2.447 226 K HA 0.228 4.549 4.320 0.002 0.000 0.281 226 K C 1.198 177.746 176.600 -0.087 0.000 1.031 226 K CA 0.987 57.204 56.287 -0.117 0.000 1.019 226 K CB -0.481 31.953 32.500 -0.110 0.000 0.918 226 K HN 0.878 nan 8.250 nan 0.000 0.476 227 G N 1.855 110.613 108.800 -0.069 0.000 2.159 227 G HA2 -0.280 3.681 3.960 0.002 0.000 0.256 227 G HA3 -0.280 3.681 3.960 0.002 0.000 0.256 227 G C 0.218 175.086 174.900 -0.054 0.000 0.977 227 G CA 0.447 45.516 45.100 -0.052 0.000 0.652 227 G HN 0.584 nan 8.290 nan 0.000 0.531 228 S N 0.262 115.922 115.700 -0.068 0.000 2.549 228 S HA 0.486 4.958 4.470 0.002 0.000 0.279 228 S C 1.891 176.458 174.600 -0.055 0.000 1.321 228 S CA 0.842 58.999 58.200 -0.071 0.000 1.054 228 S CB 0.847 63.991 63.200 -0.094 0.000 0.899 228 S HN 1.419 nan 8.310 nan 0.000 0.497 229 S N 4.359 120.028 115.700 -0.051 0.000 2.555 229 S HA -0.025 4.447 4.470 0.002 0.000 0.230 229 S C 1.388 175.969 174.600 -0.032 0.000 0.978 229 S CA 0.281 58.460 58.200 -0.035 0.000 0.934 229 S CB -0.250 62.932 63.200 -0.030 0.000 0.766 229 S HN 0.645 nan 8.310 nan 0.000 0.533 230 L N 1.724 122.914 121.223 -0.056 0.000 2.477 230 L HA 0.421 4.763 4.340 0.002 0.000 0.220 230 L C 2.252 179.109 176.870 -0.021 0.000 1.106 230 L CA 0.862 55.669 54.840 -0.054 0.000 0.851 230 L CB -0.831 41.143 42.059 -0.141 0.000 0.994 230 L HN 0.368 nan 8.230 nan 0.000 0.462 231 G N -0.454 108.328 108.800 -0.030 0.000 2.446 231 G HA2 -0.351 3.610 3.960 0.002 0.000 0.217 231 G HA3 -0.351 3.610 3.960 0.002 0.000 0.217 231 G C 1.488 176.397 174.900 0.015 0.000 1.168 231 G CA 0.911 46.001 45.100 -0.016 0.000 0.771 231 G HN 0.482 nan 8.290 nan 0.000 0.551 232 N N 0.901 119.612 118.700 0.019 0.000 2.058 232 N HA -0.105 4.637 4.740 0.002 0.000 0.191 232 N C 2.582 178.128 175.510 0.061 0.000 1.037 232 N CA 1.278 54.348 53.050 0.034 0.000 0.848 232 N CB -0.158 38.345 38.487 0.027 0.000 1.021 232 N HN 0.248 nan 8.380 nan 0.000 0.422 233 A N 0.774 123.641 122.820 0.079 0.000 1.933 233 A HA -0.059 4.262 4.320 0.002 0.000 0.218 233 A C 2.413 180.091 177.584 0.155 0.000 1.175 233 A CA 1.098 53.218 52.037 0.138 0.000 0.628 233 A CB -0.678 18.407 19.000 0.143 0.000 0.814 233 A HN 0.222 nan 8.150 nan 0.000 0.444 234 V N 0.748 120.729 119.914 0.112 0.000 2.427 234 V HA -0.226 3.895 4.120 0.002 0.000 0.248 234 V C 2.424 178.549 176.094 0.052 0.000 1.051 234 V CA 2.216 64.570 62.300 0.091 0.000 1.048 234 V CB -0.992 30.874 31.823 0.071 0.000 0.666 234 V HN 0.757 nan 8.190 nan 0.000 0.456 235 N N 0.409 119.141 118.700 0.053 0.000 2.120 235 N HA -0.128 4.613 4.740 0.002 0.000 0.188 235 N C 1.668 177.192 175.510 0.022 0.000 1.024 235 N CA 1.615 54.694 53.050 0.048 0.000 0.852 235 N CB -0.277 38.239 38.487 0.048 0.000 1.003 235 N HN 0.436 nan 8.380 nan 0.000 0.424 236 L N -0.311 120.926 121.223 0.023 0.000 2.093 236 L HA -0.048 4.293 4.340 0.002 0.000 0.208 236 L C 2.433 179.217 176.870 -0.143 0.000 1.085 236 L CA 1.088 55.926 54.840 -0.003 0.000 0.755 236 L CB -0.639 41.465 42.059 0.076 0.000 0.904 236 L HN 0.225 nan 8.230 nan 0.000 0.435 237 A N -0.087 122.590 122.820 -0.238 0.000 1.877 237 A HA -0.147 4.174 4.320 0.002 0.000 0.216 237 A C 2.357 179.798 177.584 -0.239 0.000 1.186 237 A CA 1.761 53.492 52.037 -0.511 0.000 0.620 237 A CB -0.823 17.993 19.000 -0.306 0.000 0.822 237 A HN 0.171 nan 8.150 nan 0.000 0.443 238 V N 0.241 120.101 119.914 -0.090 0.000 2.287 238 V HA -0.282 3.840 4.120 0.002 0.000 0.248 238 V C 2.590 178.684 176.094 -0.000 0.000 1.053 238 V CA 2.062 64.360 62.300 -0.004 0.000 1.027 238 V CB -0.813 31.062 31.823 0.086 0.000 0.646 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.308 120.907 121.223 -0.014 0.000 2.046 239 L HA -0.224 4.117 4.340 0.002 0.000 0.208 239 L C 2.598 179.452 176.870 -0.027 0.000 1.077 239 L CA 1.987 56.823 54.840 -0.007 0.000 0.747 239 L CB -0.646 41.410 42.059 -0.004 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.711 121.065 120.400 -0.075 0.000 2.026 240 K HA -0.170 4.151 4.320 0.002 0.000 0.208 240 K C 2.146 178.713 176.600 -0.054 0.000 1.048 240 K CA 1.302 57.543 56.287 -0.076 0.000 0.929 240 K CB -0.077 32.328 32.500 -0.157 0.000 0.713 240 K HN 0.219 nan 8.250 nan 0.000 0.439 241 L N 0.942 122.123 121.223 -0.069 0.000 2.141 241 L HA -0.163 4.178 4.340 0.002 0.000 0.209 241 L C 2.250 179.123 176.870 0.006 0.000 1.094 241 L CA 1.001 55.820 54.840 -0.035 0.000 0.763 241 L CB -0.483 41.547 42.059 -0.049 0.000 0.908 241 L HN 0.314 nan 8.230 nan 0.000 0.437 242 N N 0.369 119.081 118.700 0.019 0.000 2.216 242 N HA -0.184 4.558 4.740 0.002 0.000 0.183 242 N C 1.725 177.248 175.510 0.022 0.000 1.017 242 N CA 1.266 54.339 53.050 0.037 0.000 0.861 242 N CB 0.119 38.633 38.487 0.045 0.000 0.986 242 N HN 0.286 nan 8.380 nan 0.000 0.428 243 E N -0.485 119.721 120.200 0.010 0.000 2.285 243 E HA -0.062 4.289 4.350 0.002 0.000 0.194 243 E C 1.448 178.053 176.600 0.009 0.000 0.997 243 E CA 0.505 56.910 56.400 0.008 0.000 0.845 243 E CB 0.048 29.750 29.700 0.004 0.000 0.782 243 E HN 0.538 nan 8.360 nan 0.000 0.491 244 Q N -0.712 119.093 119.800 0.008 0.000 2.425 244 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 244 Q C 0.929 176.938 176.000 0.015 0.000 0.933 244 Q CA 0.475 56.285 55.803 0.010 0.000 0.939 244 Q CB 0.795 29.537 28.738 0.007 0.000 1.044 244 Q HN 0.381 nan 8.270 nan 0.000 0.513 245 G N 0.706 109.519 108.800 0.021 0.000 2.143 245 G HA2 -0.247 3.714 3.960 0.002 0.000 0.249 245 G HA3 -0.247 3.714 3.960 0.002 0.000 0.249 245 G C 0.552 175.475 174.900 0.039 0.000 0.981 245 G CA 0.114 45.232 45.100 0.029 0.000 0.665 245 G HN 0.332 nan 8.290 nan 0.000 0.528 246 L N 0.106 121.348 121.223 0.032 0.000 2.072 246 L HA 0.203 4.544 4.340 0.002 0.000 0.205 246 L C 2.888 179.789 176.870 0.052 0.000 1.079 246 L CA 2.145 57.002 54.840 0.029 0.000 0.752 246 L CB -0.847 41.214 42.059 0.002 0.000 0.906 246 L HN 0.483 nan 8.230 nan 0.000 0.436 247 L N -0.833 120.436 121.223 0.078 0.000 2.093 247 L HA -0.200 4.142 4.340 0.002 0.000 0.208 247 L C 2.147 179.143 176.870 0.210 0.000 1.085 247 L CA 1.010 55.946 54.840 0.160 0.000 0.755 247 L CB -0.561 41.622 42.059 0.206 0.000 0.904 247 L HN 0.238 nan 8.230 nan 0.000 0.435 248 D N 0.032 120.513 120.400 0.135 0.000 2.183 248 D HA -0.143 4.498 4.640 0.002 0.000 0.203 248 D C 2.128 178.512 176.300 0.140 0.000 0.969 248 D CA 0.927 54.998 54.000 0.119 0.000 0.842 248 D CB 0.113 40.955 40.800 0.069 0.000 0.957 248 D HN 0.217 nan 8.370 nan 0.000 0.484 249 K N 0.229 120.701 120.400 0.120 0.000 2.103 249 K HA -0.087 4.234 4.320 0.002 0.000 0.204 249 K C 2.019 178.721 176.600 0.169 0.000 1.052 249 K CA 0.314 56.670 56.287 0.115 0.000 0.945 249 K CB 0.044 32.586 32.500 0.071 0.000 0.722 249 K HN -0.026 nan 8.250 nan 0.000 0.443 250 L N 1.503 122.848 121.223 0.203 0.000 2.046 250 L HA -0.170 4.171 4.340 0.002 0.000 0.208 250 L C 2.277 179.530 176.870 0.638 0.000 1.077 250 L CA 1.666 56.700 54.840 0.325 0.000 0.747 250 L CB -0.640 41.447 42.059 0.048 0.000 0.896 250 L HN 0.045 nan 8.230 nan 0.000 0.432 251 K N 0.044 120.780 120.400 0.560 0.000 2.009 251 K HA -0.234 4.087 4.320 0.002 0.000 0.210 251 K C 2.012 178.861 176.600 0.414 0.000 1.049 251 K CA 1.922 58.419 56.287 0.351 0.000 0.929 251 K CB -0.509 32.008 32.500 0.028 0.000 0.714 251 K HN 0.251 nan 8.250 nan 0.000 0.440 252 N N 0.369 119.279 118.700 0.349 0.000 2.223 252 N HA -0.169 4.573 4.740 0.002 0.000 0.185 252 N C 1.569 177.275 175.510 0.327 0.000 1.016 252 N CA 1.469 54.759 53.050 0.400 0.000 0.863 252 N CB -0.066 38.571 38.487 0.249 0.000 0.983 252 N HN 0.331 nan 8.380 nan 0.000 0.429 253 K N -0.949 119.583 120.400 0.221 0.000 2.026 253 K HA -0.133 4.189 4.320 0.002 0.000 0.208 253 K C 1.351 177.902 176.600 -0.081 0.000 1.048 253 K CA 1.456 57.730 56.287 -0.021 0.000 0.929 253 K CB -0.248 32.130 32.500 -0.203 0.000 0.713 253 K HN 0.295 nan 8.250 nan 0.000 0.439 254 W N -0.867 120.618 121.300 0.308 0.000 2.737 254 W HA 0.077 4.738 4.660 0.003 0.000 0.262 254 W C 1.944 178.528 176.519 0.107 0.000 1.282 254 W CA -0.514 56.943 57.345 0.187 0.000 1.386 254 W CB 0.039 29.585 29.460 0.143 0.000 1.099 254 W HN 0.180 nan 8.180 nan 0.000 0.621 255 W N -1.747 119.625 121.300 0.120 0.000 2.601 255 W HA -0.052 4.609 4.660 0.003 0.000 0.292 255 W C 1.467 177.792 176.519 -0.324 0.000 1.153 255 W CA 1.054 58.296 57.345 -0.172 0.000 1.448 255 W CB -0.721 28.377 29.460 -0.603 0.000 1.113 255 W HN -0.078 nan 8.180 nan 0.000 0.548 256 Y N -0.301 120.206 120.300 0.345 0.000 2.539 256 Y HA 0.026 4.578 4.550 0.002 0.000 0.284 256 Y C 2.054 178.016 175.900 0.104 0.000 1.134 256 Y CA 0.300 58.513 58.100 0.189 0.000 1.251 256 Y CB -0.959 37.597 38.460 0.160 0.000 1.260 256 Y HN -0.251 nan 8.280 nan 0.000 0.528 257 D N 0.745 121.276 120.400 0.219 0.000 2.144 257 D HA -0.100 4.542 4.640 0.002 0.000 0.200 257 D C 1.062 177.381 176.300 0.031 0.000 0.978 257 D CA 1.350 55.404 54.000 0.090 0.000 0.833 257 D CB -0.105 40.711 40.800 0.027 0.000 0.961 257 D HN 0.308 nan 8.370 nan 0.000 0.470 258 K N 0.462 120.873 120.400 0.019 0.000 2.410 258 K HA 0.229 4.551 4.320 0.002 0.000 0.200 258 K C 0.899 177.515 176.600 0.026 0.000 1.023 258 K CA -0.317 55.971 56.287 0.002 0.000 1.149 258 K CB 1.036 33.523 32.500 -0.022 0.000 0.859 258 K HN -0.039 nan 8.250 nan 0.000 0.514 259 G N 1.012 109.838 108.800 0.044 0.000 2.594 259 G HA2 -0.040 3.921 3.960 0.002 0.000 0.243 259 G HA3 -0.040 3.921 3.960 0.002 0.000 0.243 259 G C 0.074 174.979 174.900 0.008 0.000 1.229 259 G CA -0.290 44.820 45.100 0.018 0.000 0.843 259 G HN 0.249 nan 8.290 nan 0.000 0.578 260 E N -0.613 119.576 120.200 -0.019 0.000 2.526 260 E HA 0.130 4.481 4.350 0.002 0.000 0.208 260 E C 0.212 176.812 176.600 0.001 0.000 0.997 260 E CA -0.272 56.120 56.400 -0.012 0.000 0.961 260 E CB 0.577 30.257 29.700 -0.033 0.000 1.030 260 E HN 0.371 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.571 4.570 0.002 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.526 42.510 0.026 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568