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 1m5e_1_A 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 0.000 176.611 176.600 0.019 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.512 32.500 0.020 0.000 1.064 5 T N 2.211 116.779 114.554 0.023 0.000 2.799 5 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 5 T C -0.282 174.426 174.700 0.013 0.000 0.947 5 T CA -0.190 61.936 62.100 0.043 0.000 1.141 5 T CB 0.846 69.732 68.868 0.031 0.000 0.891 5 T HN 0.033 nan 8.240 nan 0.000 0.533 6 V N 5.288 125.209 119.914 0.012 0.000 2.521 6 V HA 0.077 4.196 4.120 -0.000 0.000 0.286 6 V C 0.544 176.638 176.094 -0.000 0.000 1.034 6 V CA -0.429 61.812 62.300 -0.098 0.000 1.045 6 V CB 0.842 32.422 31.823 -0.404 0.000 0.974 6 V HN 0.648 nan 8.190 nan 0.000 0.480 7 V N 6.805 126.698 119.914 -0.036 0.000 2.408 7 V HA 0.209 4.328 4.120 -0.000 0.000 0.267 7 V C 0.162 176.246 176.094 -0.017 0.000 1.047 7 V CA -0.254 62.042 62.300 -0.007 0.000 0.937 7 V CB 1.332 33.142 31.823 -0.023 0.000 0.999 7 V HN 0.612 nan 8.190 nan 0.000 0.472 8 V N 4.460 124.393 119.914 0.030 0.000 2.394 8 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 8 V C 0.452 176.529 176.094 -0.029 0.000 1.031 8 V CA -0.214 62.091 62.300 0.008 0.000 0.881 8 V CB 1.737 33.607 31.823 0.078 0.000 0.982 8 V HN 0.899 nan 8.190 nan 0.000 0.451 9 T N 3.772 118.291 114.554 -0.058 0.000 2.837 9 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 9 T C -0.243 174.398 174.700 -0.097 0.000 0.984 9 T CA 0.050 62.104 62.100 -0.077 0.000 1.049 9 T CB 1.310 70.132 68.868 -0.075 0.000 0.947 9 T HN 0.934 nan 8.240 nan 0.000 0.472 10 T N 3.454 117.929 114.554 -0.130 0.000 2.681 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 10 T C -1.702 172.885 174.700 -0.189 0.000 1.157 10 T CA -0.671 61.339 62.100 -0.151 0.000 1.025 10 T CB 1.174 69.950 68.868 -0.153 0.000 1.441 10 T HN 0.677 nan 8.240 nan 0.000 0.504 11 I N 1.326 121.775 120.570 -0.201 0.000 2.730 11 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 11 I C -1.118 174.910 176.117 -0.149 0.000 1.089 11 I CA -1.318 59.849 61.300 -0.222 0.000 1.041 11 I CB 1.771 39.533 38.000 -0.396 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 6.031 127.187 121.223 -0.113 0.000 2.462 12 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 12 L C -0.656 176.204 176.870 -0.016 0.000 1.166 12 L CA 0.279 55.086 54.840 -0.054 0.000 0.964 12 L CB -0.257 41.785 42.059 -0.028 0.000 1.294 12 L HN 0.469 nan 8.230 nan 0.000 0.449 13 E N 1.841 122.048 120.200 0.012 0.000 2.283 13 E HA 0.273 4.623 4.350 -0.000 0.000 0.258 13 E C -0.898 175.729 176.600 0.044 0.000 0.893 13 E CA -0.346 56.103 56.400 0.081 0.000 0.798 13 E CB 1.348 31.148 29.700 0.166 0.000 1.242 13 E HN 0.319 nan 8.360 nan 0.000 0.414 14 S N 5.673 121.356 115.700 -0.030 0.000 2.564 14 S HA 0.210 4.680 4.470 -0.000 0.000 0.278 14 S C -1.805 172.430 174.600 -0.608 0.000 1.333 14 S CA -0.770 57.299 58.200 -0.219 0.000 1.048 14 S CB 0.884 64.055 63.200 -0.049 0.000 0.900 14 S HN 0.532 nan 8.310 nan 0.000 0.505 15 P HA 0.169 nan 4.420 nan 0.000 0.263 15 P C 0.019 176.827 177.300 -0.821 0.000 1.448 15 P CA 0.019 62.537 63.100 -0.970 0.000 0.983 15 P CB 0.023 30.982 31.700 -1.236 0.000 1.481 16 Y N 0.328 120.381 120.300 -0.412 0.000 2.133 16 Y HA -0.021 4.529 4.550 -0.000 0.000 0.287 16 Y C 1.450 177.195 175.900 -0.257 0.000 1.134 16 Y CA 1.167 59.125 58.100 -0.236 0.000 1.133 16 Y CB -0.265 38.127 38.460 -0.112 0.000 0.987 16 Y HN -0.244 nan 8.280 nan 0.000 0.502 17 V N 1.074 120.947 119.914 -0.068 0.000 2.668 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 17 V C -0.646 175.409 176.094 -0.064 0.000 1.071 17 V CA -0.949 61.293 62.300 -0.096 0.000 0.894 17 V CB 1.832 33.591 31.823 -0.107 0.000 1.008 17 V HN 0.067 nan 8.190 nan 0.000 0.425 18 M N 4.565 124.150 119.600 -0.025 0.000 2.531 18 M HA 0.642 5.121 4.480 -0.000 0.000 0.286 18 M C -1.042 175.323 176.300 0.107 0.000 1.232 18 M CA -0.777 54.539 55.300 0.026 0.000 0.877 18 M CB 2.486 35.084 32.600 -0.004 0.000 1.726 18 M HN 0.339 nan 8.290 nan 0.000 0.463 19 M N 1.912 121.553 119.600 0.068 0.000 2.200 19 M HA 0.320 4.800 4.480 -0.000 0.000 0.355 19 M C -0.206 176.140 176.300 0.077 0.000 1.283 19 M CA 0.137 55.431 55.300 -0.010 0.000 1.124 19 M CB 0.039 32.520 32.600 -0.199 0.000 1.625 19 M HN 0.538 nan 8.290 nan 0.000 0.463 20 K N 1.611 122.063 120.400 0.087 0.000 2.319 20 K HA 0.018 4.337 4.320 -0.000 0.000 0.265 20 K C 1.089 177.787 176.600 0.163 0.000 1.000 20 K CA -0.122 56.238 56.287 0.121 0.000 0.943 20 K CB 1.014 33.568 32.500 0.089 0.000 0.950 20 K HN 0.536 nan 8.250 nan 0.000 0.485 21 K N 1.864 122.331 120.400 0.111 0.000 2.113 21 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 21 K C 0.846 177.453 176.600 0.011 0.000 1.047 21 K CA 1.888 58.222 56.287 0.078 0.000 0.928 21 K CB 0.052 32.584 32.500 0.052 0.000 0.716 21 K HN 0.616 nan 8.250 nan 0.000 0.446 22 N N 0.246 118.942 118.700 -0.007 0.000 2.453 22 N HA -0.046 4.694 4.740 -0.000 0.000 0.270 22 N C 0.587 176.034 175.510 -0.105 0.000 1.195 22 N CA -0.086 52.916 53.050 -0.081 0.000 0.902 22 N CB -0.203 38.260 38.487 -0.041 0.000 1.186 22 N HN 0.416 nan 8.380 nan 0.000 0.510 23 H N -0.597 118.441 119.070 -0.053 0.000 2.422 23 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 23 H C 1.558 176.830 175.328 -0.093 0.000 1.098 23 H CA 1.571 57.558 56.048 -0.102 0.000 1.315 23 H CB -0.041 29.632 29.762 -0.147 0.000 1.382 23 H HN 0.250 nan 8.280 nan 0.000 0.523 24 E N 0.384 120.273 120.200 -0.519 0.000 2.204 24 E HA -0.091 4.258 4.350 -0.000 0.000 0.195 24 E C 1.269 177.799 176.600 -0.116 0.000 0.990 24 E CA 1.102 57.343 56.400 -0.265 0.000 0.821 24 E CB -0.077 29.428 29.700 -0.323 0.000 0.750 24 E HN 0.526 nan 8.360 nan 0.000 0.477 25 M N -0.028 119.506 119.600 -0.109 0.000 2.431 25 M HA 0.238 4.718 4.480 -0.000 0.000 0.237 25 M C -0.133 176.142 176.300 -0.042 0.000 1.130 25 M CA 0.147 55.409 55.300 -0.063 0.000 1.002 25 M CB -0.101 32.464 32.600 -0.058 0.000 1.524 25 M HN -0.023 nan 8.290 nan 0.000 0.482 26 L N -0.250 120.950 121.223 -0.039 0.000 2.313 26 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 26 L C 0.053 176.902 176.870 -0.035 0.000 1.010 26 L CA -0.731 54.090 54.840 -0.032 0.000 0.814 26 L CB 1.766 43.806 42.059 -0.031 0.000 1.304 26 L HN 0.058 nan 8.230 nan 0.000 0.441 27 E N -0.376 119.804 120.200 -0.032 0.000 2.244 27 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 27 E C 0.140 176.722 176.600 -0.030 0.000 0.914 27 E CA -0.197 56.185 56.400 -0.029 0.000 0.794 27 E CB 2.010 31.698 29.700 -0.019 0.000 1.210 27 E HN 0.761 nan 8.360 nan 0.000 0.414 28 G N 2.755 111.544 108.800 -0.018 0.000 2.652 28 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.318 28 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.318 28 G C 0.710 175.637 174.900 0.045 0.000 1.295 28 G CA 0.640 45.746 45.100 0.009 0.000 0.999 28 G HN 0.650 nan 8.290 nan 0.000 0.548 29 N N 1.455 120.187 118.700 0.052 0.000 2.364 29 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 29 N C 1.871 177.459 175.510 0.129 0.000 1.022 29 N CA 1.371 54.508 53.050 0.144 0.000 0.883 29 N CB -0.225 38.264 38.487 0.003 0.000 0.965 29 N HN 0.584 nan 8.380 nan 0.000 0.438 30 E N 0.734 120.952 120.200 0.030 0.000 2.409 30 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 30 E C 1.527 178.102 176.600 -0.042 0.000 1.024 30 E CA 0.259 56.668 56.400 0.015 0.000 0.861 30 E CB -0.030 29.670 29.700 0.001 0.000 0.788 30 E HN 0.442 nan 8.360 nan 0.000 0.521 31 R N -0.452 119.934 120.500 -0.189 0.000 2.235 31 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 31 R C 0.229 176.244 176.300 -0.475 0.000 1.059 31 R CA 0.602 56.468 56.100 -0.390 0.000 0.997 31 R CB 0.104 29.986 30.300 -0.697 0.000 0.884 31 R HN 0.107 nan 8.270 nan 0.000 0.462 32 Y N 0.295 120.615 120.300 0.033 0.000 2.567 32 Y HA 0.327 4.877 4.550 -0.000 0.000 0.333 32 Y C 0.146 176.064 175.900 0.030 0.000 1.106 32 Y CA -1.409 56.698 58.100 0.013 0.000 1.157 32 Y CB 1.301 39.757 38.460 -0.007 0.000 1.277 32 Y HN -0.024 nan 8.280 nan 0.000 0.490 33 E N -0.074 120.227 120.200 0.168 0.000 2.412 33 E HA 0.797 5.146 4.350 -0.000 0.000 0.279 33 E C -0.778 175.692 176.600 -0.216 0.000 0.984 33 E CA -1.168 55.283 56.400 0.085 0.000 0.788 33 E CB 2.545 32.370 29.700 0.208 0.000 1.277 33 E HN 0.946 nan 8.360 nan 0.000 0.455 34 G N 0.135 108.560 108.800 -0.624 0.000 2.361 34 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.331 34 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.331 34 G C -0.566 173.628 174.900 -1.177 0.000 1.324 34 G CA -0.312 43.892 45.100 -1.493 0.000 0.984 34 G HN 0.616 nan 8.290 nan 0.000 0.586 35 Y N -0.057 119.383 120.300 -1.433 0.000 2.114 35 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 35 Y C 2.978 178.796 175.900 -0.136 0.000 1.165 35 Y CA 3.128 60.908 58.100 -0.532 0.000 1.148 35 Y CB -0.459 37.883 38.460 -0.196 0.000 0.972 35 Y HN 0.561 nan 8.280 nan 0.000 0.504 36 C N -1.071 118.359 119.300 0.216 0.000 2.448 36 C HA -0.042 4.418 4.460 -0.000 0.000 0.280 36 C C 2.759 177.734 174.990 -0.025 0.000 1.398 36 C CA 0.747 59.844 59.018 0.132 0.000 1.774 36 C CB -1.139 26.696 27.740 0.158 0.000 1.888 36 C HN 0.497 nan 8.230 nan 0.000 0.519 37 V N 1.070 120.955 119.914 -0.048 0.000 2.379 37 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 37 V C 2.098 178.208 176.094 0.027 0.000 1.044 37 V CA 2.068 64.374 62.300 0.010 0.000 1.036 37 V CB -0.599 31.246 31.823 0.037 0.000 0.664 37 V HN 0.435 nan 8.190 nan 0.000 0.453 38 D N 0.031 120.438 120.400 0.012 0.000 2.117 38 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 38 D C 1.950 178.211 176.300 -0.064 0.000 0.987 38 D CA 1.078 55.100 54.000 0.037 0.000 0.829 38 D CB -0.290 40.583 40.800 0.122 0.000 0.961 38 D HN 0.321 nan 8.370 nan 0.000 0.460 39 L N 0.930 122.054 121.223 -0.164 0.000 2.046 39 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 39 L C 2.094 178.845 176.870 -0.197 0.000 1.077 39 L CA 1.660 56.365 54.840 -0.225 0.000 0.747 39 L CB -0.835 41.027 42.059 -0.328 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.418 122.290 122.820 -0.185 0.000 1.908 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 40 A C 2.466 179.805 177.584 -0.409 0.000 1.181 40 A CA 1.912 53.771 52.037 -0.297 0.000 0.627 40 A CB -1.199 17.651 19.000 -0.250 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 A N -0.605 122.119 122.820 -0.161 0.000 1.902 41 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 41 A C 2.000 179.527 177.584 -0.094 0.000 1.181 41 A CA 1.723 53.739 52.037 -0.034 0.000 0.623 41 A CB -0.403 18.658 19.000 0.101 0.000 0.818 41 A HN 0.486 nan 8.150 nan 0.000 0.443 42 E N -0.127 120.028 120.200 -0.076 0.000 2.047 42 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 42 E C 2.030 178.629 176.600 -0.002 0.000 0.987 42 E CA 1.057 57.462 56.400 0.008 0.000 0.799 42 E CB -0.376 29.328 29.700 0.007 0.000 0.752 42 E HN 0.724 nan 8.360 nan 0.000 0.449 43 I N 1.249 121.734 120.570 -0.142 0.000 2.163 43 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 43 I C 2.542 178.431 176.117 -0.379 0.000 1.085 43 I CA 1.230 62.429 61.300 -0.168 0.000 1.347 43 I CB -0.367 37.546 38.000 -0.144 0.000 1.044 43 I HN 0.000 nan 8.210 nan 0.000 0.408 44 A N 0.545 122.974 122.820 -0.652 0.000 1.902 44 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 44 A C 2.277 179.451 177.584 -0.683 0.000 1.181 44 A CA 2.001 53.301 52.037 -1.229 0.000 0.623 44 A CB -0.455 18.019 19.000 -0.877 0.000 0.818 44 A HN 0.243 nan 8.150 nan 0.000 0.443 45 K N -0.467 119.730 120.400 -0.337 0.000 2.057 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 45 K C 1.880 178.308 176.600 -0.287 0.000 1.049 45 K CA 1.761 57.897 56.287 -0.252 0.000 0.931 45 K CB -0.472 31.907 32.500 -0.202 0.000 0.714 45 K HN 0.677 nan 8.250 nan 0.000 0.440 46 H N -1.526 117.431 119.070 -0.189 0.000 2.462 46 H HA -0.002 4.554 4.556 -0.000 0.000 0.292 46 H C 1.493 176.752 175.328 -0.114 0.000 1.049 46 H CA 1.408 57.382 56.048 -0.123 0.000 1.334 46 H CB 0.149 29.854 29.762 -0.096 0.000 1.404 46 H HN 0.250 nan 8.280 nan 0.000 0.544 47 C N -0.288 118.955 119.300 -0.096 0.000 2.673 47 C HA 0.258 4.718 4.460 -0.000 0.000 0.264 47 C C 1.594 176.573 174.990 -0.017 0.000 1.304 47 C CA 0.565 59.568 59.018 -0.025 0.000 1.727 47 C CB -0.373 27.415 27.740 0.080 0.000 1.932 47 C HN 0.785 nan 8.230 nan 0.000 0.563 48 G N 1.777 110.490 108.800 -0.145 0.000 2.256 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 48 G C -0.352 174.587 174.900 0.065 0.000 1.076 48 G CA 0.487 45.555 45.100 -0.053 0.000 0.882 48 G HN 0.756 nan 8.290 nan 0.000 0.497 49 F N -1.826 118.150 119.950 0.043 0.000 2.599 49 F HA 0.873 5.399 4.527 -0.000 0.000 0.311 49 F C -0.207 175.673 175.800 0.133 0.000 1.076 49 F CA -2.505 55.534 58.000 0.065 0.000 0.937 49 F CB 1.200 40.230 39.000 0.050 0.000 1.282 49 F HN 0.021 nan 8.300 nan 0.000 0.460 50 K N 1.533 122.202 120.400 0.450 0.000 2.098 50 K HA 0.519 4.839 4.320 -0.000 0.000 0.261 50 K C -1.552 175.353 176.600 0.509 0.000 0.987 50 K CA -0.723 55.776 56.287 0.353 0.000 0.916 50 K CB 1.635 34.224 32.500 0.148 0.000 1.039 50 K HN 0.821 nan 8.250 nan 0.000 0.455 51 Y N -1.478 118.951 120.300 0.214 0.000 2.655 51 Y HA 0.537 5.086 4.550 -0.000 0.000 0.336 51 Y C -1.369 174.590 175.900 0.098 0.000 1.154 51 Y CA -1.473 56.733 58.100 0.176 0.000 1.055 51 Y CB 1.337 39.970 38.460 0.288 0.000 1.295 51 Y HN 0.388 nan 8.280 nan 0.000 0.465 52 K N 2.642 123.097 120.400 0.092 0.000 2.545 52 K HA 0.542 4.861 4.320 -0.000 0.000 0.252 52 K C -1.828 174.833 176.600 0.102 0.000 0.948 52 K CA -0.568 55.723 56.287 0.006 0.000 0.827 52 K CB 1.213 33.718 32.500 0.008 0.000 1.128 52 K HN 0.888 nan 8.250 nan 0.000 0.429 53 L N 3.795 125.079 121.223 0.103 0.000 2.367 53 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 53 L C 0.281 177.135 176.870 -0.028 0.000 1.129 53 L CA -0.094 54.773 54.840 0.046 0.000 0.839 53 L CB 1.075 43.124 42.059 -0.016 0.000 1.133 53 L HN 0.772 nan 8.230 nan 0.000 0.453 54 T N 0.662 115.168 114.554 -0.080 0.000 2.912 54 T HA 0.566 4.915 4.350 -0.000 0.000 0.299 54 T C -0.482 174.139 174.700 -0.132 0.000 1.052 54 T CA -0.870 61.188 62.100 -0.070 0.000 0.996 54 T CB 1.784 70.637 68.868 -0.025 0.000 1.070 54 T HN 0.147 nan 8.240 nan 0.000 0.465 55 I N 3.150 123.649 120.570 -0.118 0.000 2.371 55 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 55 I C 1.073 177.140 176.117 -0.084 0.000 1.028 55 I CA -1.123 60.100 61.300 -0.128 0.000 1.345 55 I CB 1.159 39.101 38.000 -0.096 0.000 1.407 55 I HN 0.701 nan 8.210 nan 0.000 0.501 56 V N 7.764 127.617 119.914 -0.102 0.000 2.625 56 V HA 0.006 4.126 4.120 -0.000 0.000 0.305 56 V C 1.644 177.706 176.094 -0.054 0.000 1.055 56 V CA 0.973 63.226 62.300 -0.078 0.000 1.209 56 V CB 0.861 32.619 31.823 -0.108 0.000 0.877 56 V HN 1.043 nan 8.190 nan 0.000 0.489 57 G N 5.186 113.969 108.800 -0.029 0.000 2.476 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 57 G C 0.871 175.763 174.900 -0.014 0.000 1.164 57 G CA 1.009 46.100 45.100 -0.015 0.000 0.768 57 G HN 1.038 nan 8.290 nan 0.000 0.560 58 D N -0.692 119.701 120.400 -0.011 0.000 2.339 58 D HA 0.241 4.881 4.640 -0.000 0.000 0.217 58 D C 1.682 177.972 176.300 -0.017 0.000 1.050 58 D CA 0.487 54.484 54.000 -0.004 0.000 0.856 58 D CB -0.670 40.138 40.800 0.013 0.000 0.922 58 D HN 0.525 nan 8.370 nan 0.000 0.518 59 G N 0.241 109.013 108.800 -0.047 0.000 2.203 59 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.263 59 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.263 59 G C 0.057 174.894 174.900 -0.105 0.000 1.012 59 G CA 0.609 45.663 45.100 -0.077 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.809 118.532 120.400 -0.097 0.000 2.238 60 K HA 0.626 4.946 4.320 -0.000 0.000 0.239 60 K C 0.627 177.128 176.600 -0.165 0.000 0.987 60 K CA -1.088 55.159 56.287 -0.066 0.000 0.857 60 K CB 1.156 33.683 32.500 0.045 0.000 1.154 60 K HN -0.005 nan 8.250 nan 0.000 0.439 61 Y N 0.412 120.740 120.300 0.048 0.000 2.153 61 Y HA 0.112 4.662 4.550 -0.000 0.000 0.289 61 Y C 1.104 177.055 175.900 0.085 0.000 1.119 61 Y CA 1.095 59.220 58.100 0.042 0.000 1.116 61 Y CB 0.482 38.963 38.460 0.035 0.000 1.004 61 Y HN 0.772 nan 8.280 nan 0.000 0.501 62 G N -0.769 108.204 108.800 0.289 0.000 2.177 62 G HA2 0.496 4.456 3.960 -0.000 0.000 0.202 62 G HA3 0.496 4.456 3.960 -0.000 0.000 0.202 62 G C -1.777 173.356 174.900 0.389 0.000 1.581 62 G CA -0.415 44.876 45.100 0.317 0.000 0.983 62 G HN 0.447 nan 8.290 nan 0.000 0.689 63 A N 2.312 125.325 122.820 0.321 0.000 2.587 63 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 63 A C -0.327 177.098 177.584 -0.264 0.000 1.087 63 A CA -0.820 51.270 52.037 0.088 0.000 0.692 63 A CB 1.808 20.817 19.000 0.015 0.000 1.291 63 A HN 1.073 nan 8.150 nan 0.000 0.407 64 R N 1.465 121.475 120.500 -0.817 0.000 2.229 64 R HA 0.227 4.566 4.340 -0.000 0.000 0.328 64 R C -0.873 175.151 176.300 -0.459 0.000 1.009 64 R CA -0.481 55.009 56.100 -1.016 0.000 0.864 64 R CB 0.653 30.011 30.300 -1.571 0.000 1.085 64 R HN 0.853 nan 8.270 nan 0.000 0.453 65 D N 3.471 123.697 120.400 -0.291 0.000 2.458 65 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 65 D C 0.759 176.966 176.300 -0.155 0.000 1.146 65 D CA 0.348 54.251 54.000 -0.163 0.000 0.877 65 D CB 1.433 42.174 40.800 -0.098 0.000 1.176 65 D HN 0.706 nan 8.370 nan 0.000 0.461 66 A N 4.564 127.317 122.820 -0.112 0.000 1.933 66 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 66 A C 1.605 179.151 177.584 -0.063 0.000 1.175 66 A CA 1.395 53.381 52.037 -0.086 0.000 0.628 66 A CB 0.024 18.993 19.000 -0.052 0.000 0.814 66 A HN 0.629 nan 8.150 nan 0.000 0.444 67 D N -1.134 119.235 120.400 -0.052 0.000 2.269 67 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 67 D C 2.219 178.497 176.300 -0.037 0.000 0.962 67 D CA 2.003 55.981 54.000 -0.037 0.000 0.884 67 D CB -0.721 40.062 40.800 -0.027 0.000 1.023 67 D HN 0.584 nan 8.370 nan 0.000 0.484 68 T N -1.615 112.913 114.554 -0.044 0.000 3.067 68 T HA 0.025 4.375 4.350 -0.000 0.000 0.257 68 T C 1.004 175.682 174.700 -0.037 0.000 1.105 68 T CA 0.213 62.292 62.100 -0.036 0.000 1.104 68 T CB 0.241 69.088 68.868 -0.035 0.000 0.925 68 T HN -0.151 nan 8.240 nan 0.000 0.498 69 K N 0.296 120.653 120.400 -0.073 0.000 3.407 69 K HA -0.117 4.202 4.320 -0.000 0.000 0.312 69 K C -0.170 176.385 176.600 -0.074 0.000 1.302 69 K CA 0.456 56.684 56.287 -0.097 0.000 0.931 69 K CB -2.396 30.084 32.500 -0.032 0.000 1.257 69 K HN 0.585 nan 8.250 nan 0.000 0.454 70 I N 0.562 121.107 120.570 -0.042 0.000 2.365 70 I HA 0.141 4.310 4.170 -0.000 0.000 0.291 70 I C 0.673 176.835 176.117 0.075 0.000 1.004 70 I CA -0.636 60.720 61.300 0.093 0.000 1.311 70 I CB 0.469 38.489 38.000 0.034 0.000 1.401 70 I HN -0.042 nan 8.210 nan 0.000 0.491 71 W N 6.360 127.825 121.300 0.274 0.000 2.272 71 W HA 0.180 4.840 4.660 -0.000 0.000 0.318 71 W C 0.508 177.150 176.519 0.205 0.000 1.255 71 W CA -0.118 57.336 57.345 0.180 0.000 1.200 71 W CB 0.548 30.052 29.460 0.074 0.000 1.170 71 W HN 0.526 nan 8.180 nan 0.000 0.549 72 N N 1.682 120.591 118.700 0.348 0.000 2.725 72 N HA 0.775 5.515 4.740 -0.000 0.000 0.312 72 N C 0.608 176.248 175.510 0.217 0.000 1.295 72 N CA 0.054 53.243 53.050 0.231 0.000 0.914 72 N CB -0.144 38.419 38.487 0.127 0.000 1.177 72 N HN 0.681 nan 8.380 nan 0.000 0.601 73 G N -0.711 108.165 108.800 0.126 0.000 2.641 73 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 73 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 73 G C 0.667 175.593 174.900 0.044 0.000 1.315 73 G CA 0.563 45.705 45.100 0.069 0.000 0.907 73 G HN 0.669 nan 8.290 nan 0.000 0.572 74 M N -0.548 119.046 119.600 -0.010 0.000 2.213 74 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 74 M C 2.768 179.040 176.300 -0.047 0.000 1.062 74 M CA 1.860 57.135 55.300 -0.041 0.000 1.105 74 M CB -0.490 32.067 32.600 -0.071 0.000 1.385 74 M HN 0.372 nan 8.290 nan 0.000 0.417 75 V N 0.241 120.145 119.914 -0.018 0.000 2.295 75 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 75 V C 2.587 178.589 176.094 -0.154 0.000 1.049 75 V CA 2.226 64.443 62.300 -0.139 0.000 1.024 75 V CB -1.627 30.118 31.823 -0.130 0.000 0.648 75 V HN 0.619 nan 8.190 nan 0.000 0.447 76 G N -0.440 108.394 108.800 0.057 0.000 2.418 76 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 76 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 76 G C 1.431 176.386 174.900 0.093 0.000 1.158 76 G CA 0.747 45.941 45.100 0.155 0.000 0.771 76 G HN 0.558 nan 8.290 nan 0.000 0.545 77 E N 0.254 120.485 120.200 0.051 0.000 2.118 77 E HA -0.094 4.255 4.350 -0.000 0.000 0.195 77 E C 2.581 179.151 176.600 -0.049 0.000 0.992 77 E CA 0.681 57.096 56.400 0.024 0.000 0.804 77 E CB -0.190 29.503 29.700 -0.011 0.000 0.741 77 E HN 0.445 nan 8.360 nan 0.000 0.458 78 L N 0.372 121.515 121.223 -0.133 0.000 2.068 78 L HA -0.114 4.225 4.340 -0.000 0.000 0.204 78 L C 2.592 179.311 176.870 -0.251 0.000 1.076 78 L CA 0.494 55.220 54.840 -0.191 0.000 0.753 78 L CB -0.421 41.489 42.059 -0.249 0.000 0.910 78 L HN -0.031 nan 8.230 nan 0.000 0.439 79 V N -0.820 118.861 119.914 -0.389 0.000 2.332 79 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 79 V C 1.782 177.545 176.094 -0.551 0.000 1.055 79 V CA 1.821 63.777 62.300 -0.573 0.000 1.038 79 V CB -0.638 30.654 31.823 -0.884 0.000 0.651 79 V HN 0.376 nan 8.190 nan 0.000 0.450 80 Y N 0.160 120.437 120.300 -0.039 0.000 2.461 80 Y HA 0.468 5.018 4.550 -0.000 0.000 0.277 80 Y C 1.788 177.671 175.900 -0.028 0.000 1.182 80 Y CA 0.038 58.127 58.100 -0.017 0.000 1.276 80 Y CB -0.260 38.204 38.460 0.007 0.000 1.087 80 Y HN 0.303 nan 8.280 nan 0.000 0.519 81 G N 0.112 108.922 108.800 0.017 0.000 2.143 81 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 81 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 81 G C 1.273 176.177 174.900 0.007 0.000 0.991 81 G CA 0.409 45.508 45.100 -0.001 0.000 0.689 81 G HN 0.248 nan 8.290 nan 0.000 0.522 82 K N -0.339 120.074 120.400 0.020 0.000 2.314 82 K HA 0.517 4.837 4.320 -0.000 0.000 0.198 82 K C 1.174 177.764 176.600 -0.016 0.000 1.045 82 K CA 1.224 57.518 56.287 0.013 0.000 0.988 82 K CB 0.368 32.889 32.500 0.034 0.000 0.783 82 K HN 1.146 nan 8.250 nan 0.000 0.484 83 A N 0.699 123.496 122.820 -0.039 0.000 2.498 83 A HA 0.438 4.758 4.320 -0.000 0.000 0.298 83 A C -0.437 177.095 177.584 -0.086 0.000 1.075 83 A CA -0.653 51.349 52.037 -0.058 0.000 0.714 83 A CB 1.246 20.208 19.000 -0.063 0.000 1.299 83 A HN -0.071 nan 8.150 nan 0.000 0.407 84 D N 0.005 120.346 120.400 -0.099 0.000 2.327 84 D HA 0.208 4.848 4.640 -0.000 0.000 0.205 84 D C 0.096 176.303 176.300 -0.154 0.000 0.989 84 D CA 1.159 55.080 54.000 -0.132 0.000 0.873 84 D CB 0.758 41.464 40.800 -0.157 0.000 0.955 84 D HN 0.483 nan 8.370 nan 0.000 0.515 85 I N -0.425 120.063 120.570 -0.137 0.000 2.882 85 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 85 I C -2.082 173.974 176.117 -0.103 0.000 1.462 85 I CA -0.808 60.413 61.300 -0.132 0.000 1.000 85 I CB 2.133 40.048 38.000 -0.142 0.000 1.340 85 I HN -0.207 nan 8.210 nan 0.000 0.462 86 A N 7.556 130.318 122.820 -0.097 0.000 2.304 86 A HA 0.795 5.114 4.320 -0.000 0.000 0.314 86 A C -1.131 176.434 177.584 -0.032 0.000 1.187 86 A CA -0.401 51.593 52.037 -0.072 0.000 0.810 86 A CB 0.753 19.703 19.000 -0.083 0.000 1.183 86 A HN 0.549 nan 8.150 nan 0.000 0.487 87 I N 2.624 123.171 120.570 -0.040 0.000 2.464 87 I HA 0.599 4.768 4.170 -0.000 0.000 0.277 87 I C 0.241 176.340 176.117 -0.030 0.000 1.040 87 I CA 0.106 61.380 61.300 -0.043 0.000 1.153 87 I CB 1.186 39.132 38.000 -0.090 0.000 1.274 87 I HN 0.807 nan 8.210 nan 0.000 0.469 88 A N 7.570 130.408 122.820 0.030 0.000 2.536 88 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 88 A C -2.810 174.727 177.584 -0.078 0.000 1.119 88 A CA -0.931 51.089 52.037 -0.028 0.000 0.654 88 A CB 1.331 20.290 19.000 -0.069 0.000 1.291 88 A HN 0.323 nan 8.150 nan 0.000 0.439 89 P HA 0.300 nan 4.420 nan 0.000 0.230 89 P C -0.913 175.787 177.300 -0.999 0.000 1.791 89 P CA 0.193 62.503 63.100 -1.317 0.000 1.020 89 P CB -0.345 30.278 31.700 -1.795 0.000 1.977 90 L N 2.249 123.222 121.223 -0.416 0.000 2.265 90 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 90 L C 0.054 176.948 176.870 0.040 0.000 1.033 90 L CA 0.030 54.851 54.840 -0.031 0.000 0.814 90 L CB 1.049 43.230 42.059 0.204 0.000 1.203 90 L HN -0.042 nan 8.230 nan 0.000 0.423 91 T N 6.276 120.846 114.554 0.027 0.000 2.870 91 T HA 0.352 4.702 4.350 -0.000 0.000 0.300 91 T C 0.510 175.028 174.700 -0.304 0.000 0.989 91 T CA 0.011 62.102 62.100 -0.015 0.000 1.139 91 T CB 0.100 68.953 68.868 -0.026 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.444 124.663 120.570 -0.586 0.000 2.505 92 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 92 I C 1.101 176.922 176.117 -0.493 0.000 1.104 92 I CA 0.045 60.712 61.300 -1.054 0.000 1.387 92 I CB 0.098 37.617 38.000 -0.802 0.000 1.404 92 I HN 0.716 nan 8.210 nan 0.000 0.528 93 T N 2.835 117.183 114.554 -0.342 0.000 2.896 93 T HA 0.323 4.673 4.350 -0.000 0.000 0.297 93 T C 0.471 175.160 174.700 -0.019 0.000 1.108 93 T CA -0.903 61.132 62.100 -0.109 0.000 1.004 93 T CB 1.754 70.614 68.868 -0.013 0.000 1.159 93 T HN 0.360 nan 8.240 nan 0.000 0.499 94 L N 2.430 123.657 121.223 0.007 0.000 1.989 94 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 94 L C 2.588 179.510 176.870 0.086 0.000 1.071 94 L CA 2.135 56.997 54.840 0.036 0.000 0.749 94 L CB -0.994 41.079 42.059 0.025 0.000 0.890 94 L HN 0.708 nan 8.230 nan 0.000 0.431 95 V N -0.160 119.827 119.914 0.122 0.000 2.392 95 V HA -0.314 3.805 4.120 -0.000 0.000 0.249 95 V C 2.766 179.016 176.094 0.260 0.000 1.059 95 V CA 2.223 64.655 62.300 0.220 0.000 1.051 95 V CB -0.390 31.593 31.823 0.267 0.000 0.658 95 V HN 0.599 nan 8.190 nan 0.000 0.455 96 R N -0.476 120.140 120.500 0.193 0.000 2.075 96 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 96 R C 2.273 178.624 176.300 0.085 0.000 1.114 96 R CA 1.369 57.509 56.100 0.068 0.000 0.972 96 R CB -0.283 30.173 30.300 0.260 0.000 0.869 96 R HN 0.576 nan 8.270 nan 0.000 0.437 97 E N 1.382 121.708 120.200 0.211 0.000 2.333 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 97 E C 1.166 177.796 176.600 0.050 0.000 1.007 97 E CA 1.135 57.647 56.400 0.186 0.000 0.845 97 E CB 0.156 29.952 29.700 0.161 0.000 0.766 97 E HN 0.332 nan 8.360 nan 0.000 0.507 98 E N -0.737 119.484 120.200 0.035 0.000 2.285 98 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 98 E C 1.717 178.293 176.600 -0.041 0.000 0.997 98 E CA 1.157 57.569 56.400 0.019 0.000 0.845 98 E CB 0.441 30.182 29.700 0.068 0.000 0.782 98 E HN 0.384 nan 8.360 nan 0.000 0.491 99 V N -1.683 118.146 119.914 -0.143 0.000 3.612 99 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 99 V C 0.694 176.592 176.094 -0.327 0.000 1.365 99 V CA -0.337 61.806 62.300 -0.262 0.000 1.044 99 V CB -0.209 31.332 31.823 -0.470 0.000 0.820 99 V HN 0.118 nan 8.190 nan 0.000 0.444 100 I N -2.784 117.591 120.570 -0.326 0.000 3.174 100 I HA 0.750 4.919 4.170 -0.000 0.000 0.313 100 I C -1.556 174.371 176.117 -0.318 0.000 1.155 100 I CA -0.807 60.269 61.300 -0.374 0.000 0.977 100 I CB 2.232 39.908 38.000 -0.539 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.784 121.989 120.400 -0.325 0.000 2.217 101 D HA 0.604 5.243 4.640 -0.000 0.000 0.248 101 D C -1.328 174.776 176.300 -0.327 0.000 1.008 101 D CA 0.264 54.144 54.000 -0.200 0.000 0.914 101 D CB 1.959 42.689 40.800 -0.116 0.000 1.182 101 D HN 0.322 nan 8.370 nan 0.000 0.451 102 F N 0.117 120.049 119.950 -0.029 0.000 2.565 102 F HA 0.240 4.767 4.527 -0.000 0.000 0.313 102 F C 0.869 176.679 175.800 0.016 0.000 1.091 102 F CA -0.833 57.166 58.000 -0.002 0.000 0.915 102 F CB 1.634 40.632 39.000 -0.004 0.000 1.208 102 F HN 0.146 nan 8.300 nan 0.000 0.453 103 S N 1.997 117.856 115.700 0.265 0.000 2.634 103 S HA 0.432 4.901 4.470 -0.000 0.000 0.261 103 S C -0.062 174.638 174.600 0.168 0.000 1.271 103 S CA -1.002 57.305 58.200 0.178 0.000 0.985 103 S CB 0.661 63.969 63.200 0.179 0.000 0.968 103 S HN 0.397 nan 8.310 nan 0.000 0.568 104 K N 1.204 121.671 120.400 0.112 0.000 2.336 104 K HA 0.280 4.600 4.320 -0.000 0.000 0.262 104 K C -2.525 174.128 176.600 0.088 0.000 0.992 104 K CA -1.709 54.619 56.287 0.069 0.000 0.927 104 K CB -0.650 31.879 32.500 0.048 0.000 0.956 104 K HN 0.454 nan 8.250 nan 0.000 0.495 105 P HA -0.050 nan 4.420 nan 0.000 0.265 105 P C 0.111 177.448 177.300 0.062 0.000 1.193 105 P CA 0.280 63.355 63.100 -0.041 0.000 0.765 105 P CB 0.091 31.710 31.700 -0.136 0.000 0.823 106 F N 0.614 120.612 119.950 0.081 0.000 2.704 106 F HA 0.507 5.033 4.527 -0.000 0.000 0.304 106 F C 0.281 176.152 175.800 0.118 0.000 1.094 106 F CA -0.103 57.965 58.000 0.113 0.000 1.275 106 F CB 0.129 39.232 39.000 0.172 0.000 1.073 106 F HN 0.057 nan 8.300 nan 0.000 0.586 107 M N 0.581 119.993 119.600 -0.314 0.000 2.421 107 M HA 0.381 4.861 4.480 -0.000 0.000 0.287 107 M C -1.268 174.772 176.300 -0.434 0.000 1.183 107 M CA -0.450 54.668 55.300 -0.302 0.000 0.916 107 M CB 2.676 35.069 32.600 -0.345 0.000 1.701 107 M HN -0.158 nan 8.290 nan 0.000 0.470 108 S N 4.530 120.032 115.700 -0.330 0.000 2.472 108 S HA 0.889 5.359 4.470 -0.000 0.000 0.303 108 S C -0.812 173.578 174.600 -0.350 0.000 1.099 108 S CA -0.806 57.202 58.200 -0.319 0.000 1.077 108 S CB 1.453 64.534 63.200 -0.198 0.000 1.031 108 S HN 0.569 nan 8.310 nan 0.000 0.487 109 L N -0.132 120.865 121.223 -0.377 0.000 2.947 109 L HA 1.031 5.371 4.340 -0.000 0.000 0.272 109 L C -0.400 176.300 176.870 -0.283 0.000 1.071 109 L CA -0.845 53.799 54.840 -0.327 0.000 0.987 109 L CB 0.823 42.626 42.059 -0.427 0.000 1.577 109 L HN 0.782 nan 8.230 nan 0.000 0.373 110 G N -0.324 108.334 108.800 -0.237 0.000 2.646 110 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 110 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 110 G C -1.318 173.446 174.900 -0.226 0.000 1.445 110 G CA -0.811 44.141 45.100 -0.248 0.000 0.814 110 G HN 0.615 nan 8.290 nan 0.000 0.495 111 I N 1.525 121.911 120.570 -0.307 0.000 2.710 111 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 111 I C 0.946 176.974 176.117 -0.149 0.000 1.181 111 I CA 0.507 61.654 61.300 -0.254 0.000 1.430 111 I CB 1.053 38.808 38.000 -0.408 0.000 1.367 111 I HN 0.618 nan 8.210 nan 0.000 0.577 112 S N 6.100 121.754 115.700 -0.076 0.000 2.685 112 S HA 0.709 5.179 4.470 -0.000 0.000 0.282 112 S C -0.792 173.804 174.600 -0.008 0.000 1.159 112 S CA -0.986 57.197 58.200 -0.029 0.000 0.833 112 S CB 1.724 64.920 63.200 -0.006 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 I N 1.581 122.156 120.570 0.008 0.000 2.354 113 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 113 I C -0.312 175.825 176.117 0.034 0.000 0.989 113 I CA -0.492 60.811 61.300 0.005 0.000 1.188 113 I CB 1.698 39.691 38.000 -0.011 0.000 1.342 113 I HN 0.647 nan 8.210 nan 0.000 0.457 114 M N 8.646 128.283 119.600 0.063 0.000 2.205 114 M HA 0.639 5.119 4.480 -0.000 0.000 0.344 114 M C -1.136 175.216 176.300 0.087 0.000 1.085 114 M CA -0.475 54.889 55.300 0.107 0.000 1.001 114 M CB 1.285 34.003 32.600 0.198 0.000 1.626 114 M HN 0.630 nan 8.290 nan 0.000 0.442 115 I N 0.895 121.506 120.570 0.069 0.000 2.892 115 I HA 0.591 4.761 4.170 -0.000 0.000 0.306 115 I C -1.124 175.031 176.117 0.064 0.000 1.078 115 I CA -1.160 60.173 61.300 0.055 0.000 1.032 115 I CB 2.004 40.020 38.000 0.027 0.000 1.229 115 I HN 0.692 nan 8.210 nan 0.000 0.435 116 K N 2.894 123.332 120.400 0.063 0.000 2.298 116 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 116 K C -0.384 176.242 176.600 0.043 0.000 1.032 116 K CA -0.451 55.871 56.287 0.058 0.000 0.958 116 K CB 0.790 33.327 32.500 0.061 0.000 0.978 116 K HN 0.574 nan 8.250 nan 0.000 0.472 117 K N 1.790 122.212 120.400 0.037 0.000 2.511 117 K HA -0.061 4.259 4.320 -0.000 0.000 0.280 117 K C 0.776 177.391 176.600 0.025 0.000 1.008 117 K CA 1.233 57.538 56.287 0.030 0.000 1.050 117 K CB 0.299 32.815 32.500 0.027 0.000 0.889 117 K HN 0.973 nan 8.250 nan 0.000 0.484 118 G N 2.148 110.961 108.800 0.021 0.000 2.232 118 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.226 118 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.226 118 G C 0.207 175.117 174.900 0.016 0.000 0.996 118 G CA -0.142 44.968 45.100 0.018 0.000 0.626 118 G HN 0.578 nan 8.290 nan 0.000 0.509 119 T N 4.310 118.875 114.554 0.018 0.000 2.867 119 T HA 0.435 4.784 4.350 -0.000 0.000 0.297 119 T C -1.578 173.125 174.700 0.005 0.000 0.989 119 T CA 0.343 62.451 62.100 0.014 0.000 1.159 119 T CB 1.518 70.396 68.868 0.017 0.000 0.928 119 T HN 0.249 nan 8.240 nan 0.000 0.538 120 P HA 0.274 nan 4.420 nan 0.000 0.230 120 P C -0.925 176.365 177.300 -0.016 0.000 1.791 120 P CA -0.060 63.036 63.100 -0.006 0.000 1.020 120 P CB -0.252 31.446 31.700 -0.004 0.000 1.977 121 I N 1.408 121.966 120.570 -0.019 0.000 2.607 121 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 121 I C 0.840 176.943 176.117 -0.024 0.000 1.129 121 I CA -0.551 60.728 61.300 -0.034 0.000 1.042 121 I CB 2.466 40.433 38.000 -0.054 0.000 1.242 121 I HN 0.089 nan 8.210 nan 0.000 0.421 122 E N 2.778 122.964 120.200 -0.024 0.000 2.572 122 E HA 0.153 4.503 4.350 -0.000 0.000 0.220 122 E C -0.032 176.562 176.600 -0.010 0.000 0.945 122 E CA 0.072 56.465 56.400 -0.012 0.000 1.070 122 E CB 1.181 30.876 29.700 -0.008 0.000 1.090 122 E HN 0.712 nan 8.360 nan 0.000 0.506 123 S N -1.305 114.383 115.700 -0.020 0.000 2.636 123 S HA 0.570 5.040 4.470 -0.000 0.000 0.268 123 S C 0.618 175.209 174.600 -0.016 0.000 1.159 123 S CA -0.355 57.843 58.200 -0.004 0.000 0.815 123 S CB 1.160 64.363 63.200 0.006 0.000 1.130 123 S HN -0.034 nan 8.310 nan 0.000 0.471 124 A N 0.564 123.407 122.820 0.038 0.000 1.930 124 A HA -0.009 4.310 4.320 -0.000 0.000 0.217 124 A C 1.932 179.526 177.584 0.017 0.000 1.175 124 A CA 1.847 53.923 52.037 0.065 0.000 0.627 124 A CB -1.188 17.985 19.000 0.287 0.000 0.815 124 A HN 0.974 nan 8.150 nan 0.000 0.443 125 E N 0.004 120.216 120.200 0.019 0.000 2.085 125 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 125 E C 1.217 177.794 176.600 -0.038 0.000 0.994 125 E CA 1.513 57.907 56.400 -0.009 0.000 0.801 125 E CB -0.156 29.535 29.700 -0.014 0.000 0.743 125 E HN 0.546 nan 8.360 nan 0.000 0.453 126 D N 0.584 120.954 120.400 -0.052 0.000 2.097 126 D HA -0.169 4.470 4.640 -0.000 0.000 0.195 126 D C 2.175 178.403 176.300 -0.119 0.000 0.989 126 D CA 0.956 54.914 54.000 -0.069 0.000 0.827 126 D CB -0.291 40.472 40.800 -0.062 0.000 0.966 126 D HN 0.282 nan 8.370 nan 0.000 0.456 127 L N 1.102 122.202 121.223 -0.205 0.000 2.042 127 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 127 L C 2.619 179.294 176.870 -0.324 0.000 1.076 127 L CA 1.475 56.071 54.840 -0.407 0.000 0.749 127 L CB -0.571 41.013 42.059 -0.792 0.000 0.893 127 L HN 0.087 nan 8.230 nan 0.000 0.432 128 S N -0.508 115.087 115.700 -0.175 0.000 2.423 128 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 128 S C 1.780 176.378 174.600 -0.003 0.000 1.014 128 S CA 0.870 59.064 58.200 -0.010 0.000 0.965 128 S CB -0.223 63.013 63.200 0.060 0.000 0.785 128 S HN 0.418 nan 8.310 nan 0.000 0.495 129 K N 0.712 121.092 120.400 -0.033 0.000 2.393 129 K HA 0.139 4.458 4.320 -0.000 0.000 0.193 129 K C 0.538 177.120 176.600 -0.031 0.000 1.026 129 K CA 0.124 56.398 56.287 -0.022 0.000 1.064 129 K CB 0.208 32.696 32.500 -0.020 0.000 0.833 129 K HN 0.685 nan 8.250 nan 0.000 0.521 130 Q N -0.815 118.955 119.800 -0.052 0.000 2.418 130 Q HA 0.281 4.621 4.340 -0.000 0.000 0.276 130 Q C 0.504 176.461 176.000 -0.071 0.000 1.081 130 Q CA -0.668 55.106 55.803 -0.049 0.000 0.864 130 Q CB 1.231 29.940 28.738 -0.048 0.000 1.384 130 Q HN -0.023 nan 8.270 nan 0.000 0.467 131 T N -4.690 109.829 114.554 -0.057 0.000 2.993 131 T HA 0.141 4.490 4.350 -0.000 0.000 0.260 131 T C 1.132 175.815 174.700 -0.028 0.000 0.939 131 T CA 0.402 62.456 62.100 -0.077 0.000 0.886 131 T CB -0.045 68.800 68.868 -0.038 0.000 1.209 131 T HN 0.497 nan 8.240 nan 0.000 0.518 132 E N 2.069 122.264 120.200 -0.009 0.000 2.085 132 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 132 E C 0.229 176.849 176.600 0.033 0.000 0.994 132 E CA 0.944 57.352 56.400 0.013 0.000 0.801 132 E CB -0.458 29.247 29.700 0.009 0.000 0.743 132 E HN 0.715 nan 8.360 nan 0.000 0.453 133 I N 1.243 121.831 120.570 0.029 0.000 2.304 133 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 133 I C 0.116 176.304 176.117 0.118 0.000 1.018 133 I CA -0.740 60.598 61.300 0.064 0.000 1.260 133 I CB 1.289 39.308 38.000 0.030 0.000 1.390 133 I HN 0.069 nan 8.210 nan 0.000 0.475 134 A N 7.082 130.006 122.820 0.173 0.000 2.332 134 A HA 0.664 4.984 4.320 -0.000 0.000 0.258 134 A C -0.895 176.815 177.584 0.211 0.000 1.087 134 A CA 0.025 52.206 52.037 0.240 0.000 0.802 134 A CB 0.404 19.596 19.000 0.320 0.000 1.042 134 A HN 0.707 nan 8.150 nan 0.000 0.489 135 Y N -2.176 118.158 120.300 0.057 0.000 2.552 135 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 135 Y C -0.030 175.839 175.900 -0.052 0.000 1.094 135 Y CA -0.568 57.390 58.100 -0.237 0.000 1.028 135 Y CB 0.640 38.986 38.460 -0.191 0.000 1.321 135 Y HN 1.081 nan 8.280 nan 0.000 0.456 136 G N -0.034 108.767 108.800 0.001 0.000 2.911 136 G HA2 0.642 4.602 3.960 -0.000 0.000 0.299 136 G HA3 0.642 4.602 3.960 -0.000 0.000 0.299 136 G C -1.501 173.532 174.900 0.222 0.000 1.283 136 G CA -0.421 44.724 45.100 0.075 0.000 0.805 136 G HN 0.892 nan 8.290 nan 0.000 0.548 137 T N -1.648 113.139 114.554 0.389 0.000 2.665 137 T HA 0.508 4.858 4.350 -0.000 0.000 0.303 137 T C -1.706 173.321 174.700 0.545 0.000 1.334 137 T CA -0.377 61.897 62.100 0.291 0.000 1.011 137 T CB 1.330 70.329 68.868 0.218 0.000 1.573 137 T HN 0.817 nan 8.240 nan 0.000 0.492 138 L N 2.559 124.004 121.223 0.369 0.000 2.367 138 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 138 L C -0.314 176.715 176.870 0.265 0.000 1.129 138 L CA 0.089 55.151 54.840 0.370 0.000 0.839 138 L CB 0.483 42.721 42.059 0.298 0.000 1.133 138 L HN 0.573 nan 8.230 nan 0.000 0.453 139 D N 2.477 123.018 120.400 0.235 0.000 2.382 139 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 139 D C 0.587 176.958 176.300 0.119 0.000 1.120 139 D CA 0.912 54.977 54.000 0.107 0.000 0.890 139 D CB 0.863 41.723 40.800 0.099 0.000 1.201 139 D HN 0.714 nan 8.370 nan 0.000 0.433 140 S N 0.009 115.750 115.700 0.067 0.000 3.476 140 S HA -0.120 4.349 4.470 -0.000 0.000 0.309 140 S C 0.495 175.196 174.600 0.167 0.000 1.222 140 S CA 0.696 58.959 58.200 0.104 0.000 0.922 140 S CB -1.432 61.839 63.200 0.118 0.000 1.023 140 S HN 0.705 nan 8.310 nan 0.000 0.591 141 G N 0.637 109.517 108.800 0.133 0.000 2.537 141 G HA2 0.591 4.551 3.960 -0.000 0.000 0.323 141 G HA3 0.591 4.551 3.960 -0.000 0.000 0.323 141 G C 0.704 175.638 174.900 0.058 0.000 1.207 141 G CA 0.034 45.191 45.100 0.095 0.000 0.976 141 G HN 0.652 nan 8.290 nan 0.000 0.487 142 S N -0.675 115.030 115.700 0.009 0.000 2.423 142 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 142 S C 1.994 176.614 174.600 0.033 0.000 1.014 142 S CA 1.781 59.992 58.200 0.018 0.000 0.965 142 S CB -0.317 62.870 63.200 -0.022 0.000 0.785 142 S HN 0.446 nan 8.310 nan 0.000 0.495 143 T N 2.194 116.768 114.554 0.033 0.000 2.777 143 T HA -0.000 4.349 4.350 -0.000 0.000 0.266 143 T C 1.734 176.610 174.700 0.292 0.000 1.040 143 T CA 1.481 63.650 62.100 0.115 0.000 1.141 143 T CB -0.263 68.659 68.868 0.091 0.000 0.868 143 T HN 0.553 nan 8.240 nan 0.000 0.444 144 K N 0.795 121.323 120.400 0.214 0.000 2.057 144 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 144 K C 2.180 178.772 176.600 -0.012 0.000 1.049 144 K CA 1.186 57.593 56.287 0.200 0.000 0.931 144 K CB 0.062 32.616 32.500 0.090 0.000 0.714 144 K HN 0.159 nan 8.250 nan 0.000 0.440 145 E N 0.234 120.417 120.200 -0.029 0.000 2.110 145 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 145 E C 1.783 178.296 176.600 -0.145 0.000 0.988 145 E CA 0.903 57.232 56.400 -0.118 0.000 0.804 145 E CB -0.404 29.277 29.700 -0.031 0.000 0.745 145 E HN 0.360 nan 8.360 nan 0.000 0.458 146 F N 0.916 120.750 119.950 -0.194 0.000 2.069 146 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 146 F C 2.086 177.673 175.800 -0.356 0.000 1.113 146 F CA 1.354 59.183 58.000 -0.286 0.000 1.214 146 F CB -0.448 38.328 39.000 -0.374 0.000 0.978 146 F HN -0.121 nan 8.300 nan 0.000 0.474 147 F N 0.688 120.496 119.950 -0.237 0.000 2.171 147 F HA -0.123 4.403 4.527 -0.000 0.000 0.300 147 F C 2.724 178.114 175.800 -0.683 0.000 1.090 147 F CA 1.892 59.719 58.000 -0.289 0.000 1.293 147 F CB -0.783 38.301 39.000 0.142 0.000 1.013 147 F HN -0.082 nan 8.300 nan 0.000 0.486 148 R N 0.496 120.367 120.500 -1.047 0.000 2.115 148 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 148 R C 1.828 177.702 176.300 -0.710 0.000 1.111 148 R CA 1.313 56.438 56.100 -1.627 0.000 0.976 148 R CB -0.046 29.411 30.300 -1.406 0.000 0.870 148 R HN 0.175 nan 8.270 nan 0.000 0.445 149 R N -0.503 119.694 120.500 -0.505 0.000 2.312 149 R HA 0.163 4.503 4.340 -0.000 0.000 0.205 149 R C 0.443 176.553 176.300 -0.317 0.000 0.904 149 R CA -0.011 55.893 56.100 -0.327 0.000 1.052 149 R CB 0.582 30.728 30.300 -0.257 0.000 1.014 149 R HN -0.035 nan 8.270 nan 0.000 0.503 150 S N 1.040 116.477 115.700 -0.438 0.000 2.549 150 S HA 0.069 4.539 4.470 -0.000 0.000 0.283 150 S C 0.656 175.178 174.600 -0.131 0.000 1.320 150 S CA -0.094 57.878 58.200 -0.379 0.000 1.058 150 S CB 0.641 63.514 63.200 -0.544 0.000 0.882 150 S HN 0.184 nan 8.310 nan 0.000 0.498 151 K N 3.416 123.764 120.400 -0.085 0.000 2.358 151 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 151 K C -0.259 176.332 176.600 -0.016 0.000 1.030 151 K CA -0.259 56.011 56.287 -0.029 0.000 1.097 151 K CB 0.277 32.759 32.500 -0.031 0.000 0.862 151 K HN 0.505 nan 8.250 nan 0.000 0.534 152 I N 1.889 122.450 120.570 -0.015 0.000 2.533 152 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 152 I C 1.759 177.824 176.117 -0.087 0.000 1.109 152 I CA 0.189 61.442 61.300 -0.079 0.000 1.412 152 I CB 0.440 38.348 38.000 -0.154 0.000 1.396 152 I HN 0.137 nan 8.210 nan 0.000 0.543 153 A N 7.232 129.997 122.820 -0.092 0.000 1.882 153 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 153 A C 2.226 179.790 177.584 -0.033 0.000 1.253 153 A CA 2.568 54.576 52.037 -0.049 0.000 0.664 153 A CB -0.911 18.055 19.000 -0.057 0.000 0.838 153 A HN 0.593 nan 8.150 nan 0.000 0.460 154 V N -1.067 118.757 119.914 -0.151 0.000 2.287 154 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 154 V C 2.385 178.579 176.094 0.166 0.000 1.053 154 V CA 2.266 64.517 62.300 -0.081 0.000 1.027 154 V CB -1.089 30.593 31.823 -0.235 0.000 0.646 154 V HN 0.552 nan 8.190 nan 0.000 0.447 155 F N 0.583 120.667 119.950 0.223 0.000 2.325 155 F HA -0.059 4.467 4.527 -0.000 0.000 0.299 155 F C 2.261 178.297 175.800 0.394 0.000 1.090 155 F CA 1.007 59.236 58.000 0.381 0.000 1.392 155 F CB -1.055 38.020 39.000 0.125 0.000 1.053 155 F HN 0.278 nan 8.300 nan 0.000 0.521 156 D N 0.802 121.427 120.400 0.375 0.000 2.097 156 D HA -0.202 4.437 4.640 -0.000 0.000 0.195 156 D C 2.179 178.682 176.300 0.339 0.000 0.989 156 D CA 1.391 55.580 54.000 0.316 0.000 0.827 156 D CB -0.167 40.736 40.800 0.172 0.000 0.966 156 D HN 0.240 nan 8.370 nan 0.000 0.456 157 K N -0.619 119.942 120.400 0.269 0.000 2.097 157 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 157 K C 2.369 179.156 176.600 0.313 0.000 1.049 157 K CA 1.026 57.453 56.287 0.233 0.000 0.933 157 K CB -0.070 32.529 32.500 0.165 0.000 0.717 157 K HN 0.175 nan 8.250 nan 0.000 0.442 158 M N -0.484 119.369 119.600 0.421 0.000 2.132 158 M HA -0.180 4.299 4.480 -0.000 0.000 0.263 158 M C 2.063 178.621 176.300 0.429 0.000 1.065 158 M CA 1.467 57.067 55.300 0.501 0.000 1.122 158 M CB -0.413 32.509 32.600 0.536 0.000 1.365 158 M HN 0.411 nan 8.290 nan 0.000 0.411 159 W N 1.156 122.631 121.300 0.291 0.000 2.381 159 W HA -0.171 4.489 4.660 -0.000 0.000 0.301 159 W C 1.624 178.229 176.519 0.143 0.000 1.205 159 W CA 1.644 59.121 57.345 0.219 0.000 1.285 159 W CB -0.278 29.344 29.460 0.269 0.000 1.133 159 W HN 0.152 nan 8.180 nan 0.000 0.521 160 T N 0.443 115.031 114.554 0.056 0.000 2.759 160 T HA -0.313 4.037 4.350 -0.000 0.000 0.269 160 T C 1.280 175.886 174.700 -0.157 0.000 1.042 160 T CA 2.034 64.078 62.100 -0.094 0.000 1.140 160 T CB -0.786 68.120 68.868 0.064 0.000 0.864 160 T HN 0.397 nan 8.240 nan 0.000 0.455 161 Y N 1.424 121.632 120.300 -0.155 0.000 2.153 161 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 161 Y C 2.283 177.964 175.900 -0.364 0.000 1.127 161 Y CA 1.087 59.057 58.100 -0.216 0.000 1.131 161 Y CB -0.476 37.880 38.460 -0.174 0.000 0.995 161 Y HN 0.064 nan 8.280 nan 0.000 0.505 162 M N 0.363 119.491 119.600 -0.786 0.000 2.108 162 M HA -0.225 4.254 4.480 -0.000 0.000 0.261 162 M C 2.466 178.292 176.300 -0.790 0.000 1.066 162 M CA 2.146 56.876 55.300 -0.950 0.000 1.107 162 M CB -0.498 31.817 32.600 -0.475 0.000 1.356 162 M HN 0.283 nan 8.290 nan 0.000 0.406 163 R N -0.037 119.978 120.500 -0.810 0.000 2.120 163 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 163 R C 1.333 177.392 176.300 -0.401 0.000 1.123 163 R CA 1.761 57.438 56.100 -0.705 0.000 0.975 163 R CB -0.008 29.593 30.300 -1.164 0.000 0.866 163 R HN 0.229 nan 8.270 nan 0.000 0.446 164 S N -0.220 115.218 115.700 -0.438 0.000 2.523 164 S HA 0.303 4.773 4.470 -0.000 0.000 0.217 164 S C 0.166 174.568 174.600 -0.330 0.000 0.996 164 S CA -0.010 58.009 58.200 -0.302 0.000 0.921 164 S CB 1.002 64.069 63.200 -0.223 0.000 0.829 164 S HN 0.474 nan 8.310 nan 0.000 0.495 165 A N 2.148 124.645 122.820 -0.539 0.000 2.511 165 A HA 0.320 4.640 4.320 -0.000 0.000 0.242 165 A C 0.114 177.521 177.584 -0.295 0.000 1.069 165 A CA 0.299 52.026 52.037 -0.515 0.000 0.763 165 A CB 0.160 18.632 19.000 -0.880 0.000 1.001 165 A HN 0.418 nan 8.150 nan 0.000 0.498 166 E N 2.108 122.198 120.200 -0.183 0.000 2.263 166 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 166 E C -2.428 174.124 176.600 -0.079 0.000 0.884 166 E CA -1.506 54.825 56.400 -0.115 0.000 0.766 166 E CB 1.157 30.807 29.700 -0.082 0.000 1.196 166 E HN 0.645 nan 8.360 nan 0.000 0.416 167 P HA 0.023 nan 4.420 nan 0.000 0.271 167 P C -0.383 176.848 177.300 -0.114 0.000 1.244 167 P CA -0.471 62.584 63.100 -0.076 0.000 0.793 167 P CB 0.549 32.212 31.700 -0.062 0.000 0.984 168 S N -0.107 115.537 115.700 -0.094 0.000 2.558 168 S HA 0.023 4.492 4.470 -0.000 0.000 0.293 168 S C 0.993 175.484 174.600 -0.182 0.000 1.292 168 S CA -0.240 57.889 58.200 -0.118 0.000 1.063 168 S CB -0.072 63.141 63.200 0.022 0.000 0.831 168 S HN 0.329 nan 8.310 nan 0.000 0.499 169 V N 3.161 122.841 119.914 -0.390 0.000 3.647 169 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 169 V C 0.070 176.039 176.094 -0.209 0.000 1.314 169 V CA -0.225 61.911 62.300 -0.274 0.000 1.125 169 V CB -1.142 30.471 31.823 -0.349 0.000 0.907 169 V HN 0.605 nan 8.190 nan 0.000 0.434 170 F N 1.677 121.687 119.950 0.099 0.000 2.371 170 F HA 0.716 5.243 4.527 -0.000 0.000 0.329 170 F C 0.351 176.230 175.800 0.132 0.000 1.107 170 F CA -0.851 57.242 58.000 0.155 0.000 1.137 170 F CB 1.521 40.591 39.000 0.117 0.000 1.214 170 F HN 0.042 nan 8.300 nan 0.000 0.536 171 V N 0.326 120.469 119.914 0.383 0.000 3.074 171 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 171 V C 0.583 176.807 176.094 0.217 0.000 1.117 171 V CA -1.062 61.372 62.300 0.223 0.000 1.014 171 V CB 1.968 33.878 31.823 0.145 0.000 1.057 171 V HN 0.839 nan 8.190 nan 0.000 0.438 172 R N 0.511 121.096 120.500 0.142 0.000 2.127 172 R HA 0.163 4.502 4.340 -0.000 0.000 0.217 172 R C 0.664 177.051 176.300 0.144 0.000 1.074 172 R CA 1.430 57.606 56.100 0.128 0.000 0.991 172 R CB 0.152 30.501 30.300 0.082 0.000 0.895 172 R HN 1.033 nan 8.270 nan 0.000 0.450 173 T N -4.773 109.866 114.554 0.141 0.000 2.883 173 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 173 T C 0.636 175.442 174.700 0.176 0.000 1.158 173 T CA -0.769 61.426 62.100 0.158 0.000 1.007 173 T CB 1.871 70.800 68.868 0.102 0.000 1.186 173 T HN -0.128 nan 8.240 nan 0.000 0.499 174 T N 1.290 115.980 114.554 0.227 0.000 2.720 174 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 174 T C 2.385 177.149 174.700 0.106 0.000 1.037 174 T CA 1.752 64.002 62.100 0.250 0.000 1.144 174 T CB -0.821 68.217 68.868 0.283 0.000 0.864 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.275 124.149 122.820 0.091 0.000 1.940 175 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 175 A C 2.216 179.792 177.584 -0.013 0.000 1.176 175 A CA 1.923 53.988 52.037 0.046 0.000 0.631 175 A CB -0.587 18.445 19.000 0.053 0.000 0.814 175 A HN 0.618 nan 8.150 nan 0.000 0.446 176 E N -0.614 119.574 120.200 -0.020 0.000 2.106 176 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 176 E C 2.085 178.584 176.600 -0.169 0.000 0.984 176 E CA 0.936 57.299 56.400 -0.063 0.000 0.806 176 E CB -0.369 29.317 29.700 -0.024 0.000 0.750 176 E HN 0.531 nan 8.360 nan 0.000 0.458 177 G N 0.544 109.161 108.800 -0.305 0.000 2.402 177 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 177 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 177 G C 1.650 176.244 174.900 -0.510 0.000 1.162 177 G CA 0.871 45.505 45.100 -0.777 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.595 121.339 119.914 -0.283 0.000 2.343 178 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 178 V C 3.332 179.403 176.094 -0.038 0.000 1.051 178 V CA 1.993 64.250 62.300 -0.071 0.000 1.036 178 V CB -0.860 30.973 31.823 0.016 0.000 0.654 178 V HN 0.467 nan 8.190 nan 0.000 0.451 179 A N -0.051 122.734 122.820 -0.057 0.000 1.933 179 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 179 A C 2.399 179.949 177.584 -0.055 0.000 1.175 179 A CA 2.105 54.117 52.037 -0.042 0.000 0.628 179 A CB -0.565 18.409 19.000 -0.043 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.444 180 R N -0.539 119.894 120.500 -0.112 0.000 2.092 180 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 180 R C 1.892 178.191 176.300 -0.002 0.000 1.119 180 R CA 1.567 57.563 56.100 -0.173 0.000 0.970 180 R CB -0.340 29.683 30.300 -0.461 0.000 0.864 180 R HN 0.301 nan 8.270 nan 0.000 0.440 181 V N 0.907 120.907 119.914 0.143 0.000 2.295 181 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 181 V C 2.325 178.490 176.094 0.118 0.000 1.049 181 V CA 1.942 64.384 62.300 0.237 0.000 1.024 181 V CB -0.465 31.480 31.823 0.202 0.000 0.648 181 V HN 0.373 nan 8.190 nan 0.000 0.447 182 R N 0.656 121.194 120.500 0.064 0.000 2.120 182 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 182 R C 2.125 178.443 176.300 0.030 0.000 1.123 182 R CA 1.518 57.643 56.100 0.042 0.000 0.975 182 R CB -0.213 30.102 30.300 0.025 0.000 0.866 182 R HN 0.668 nan 8.270 nan 0.000 0.446 183 K N -0.046 120.364 120.400 0.017 0.000 2.374 183 K HA 0.095 4.414 4.320 -0.000 0.000 0.196 183 K C 1.295 177.904 176.600 0.015 0.000 1.023 183 K CA 0.777 57.068 56.287 0.006 0.000 1.103 183 K CB 0.588 33.079 32.500 -0.015 0.000 0.848 183 K HN -0.034 nan 8.250 nan 0.000 0.528 184 S N 1.385 117.109 115.700 0.041 0.000 2.603 184 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 184 S C 0.350 174.988 174.600 0.062 0.000 0.967 184 S CA -0.208 58.030 58.200 0.063 0.000 0.920 184 S CB -0.403 62.883 63.200 0.142 0.000 0.773 184 S HN 0.409 nan 8.310 nan 0.000 0.529 185 K N 0.328 120.759 120.400 0.050 0.000 3.088 185 K HA -0.184 4.135 4.320 -0.000 0.000 0.273 185 K C 0.844 177.474 176.600 0.049 0.000 1.111 185 K CA 0.356 56.668 56.287 0.042 0.000 0.803 185 K CB -2.196 30.323 32.500 0.032 0.000 1.226 185 K HN 0.992 nan 8.250 nan 0.000 0.485 186 G N -0.128 108.712 108.800 0.067 0.000 2.175 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 186 G C 0.492 175.439 174.900 0.077 0.000 0.982 186 G CA 0.395 45.534 45.100 0.065 0.000 0.641 186 G HN 0.168 nan 8.290 nan 0.000 0.527 187 K N -0.679 119.782 120.400 0.101 0.000 2.417 187 K HA 0.295 4.615 4.320 -0.000 0.000 0.196 187 K C -0.184 176.537 176.600 0.201 0.000 1.023 187 K CA -0.126 56.231 56.287 0.116 0.000 1.122 187 K CB 0.304 32.860 32.500 0.095 0.000 0.850 187 K HN 0.580 nan 8.250 nan 0.000 0.521 188 Y N 0.128 120.467 120.300 0.065 0.000 2.396 188 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 188 Y C -1.399 174.573 175.900 0.120 0.000 1.034 188 Y CA -1.303 56.854 58.100 0.095 0.000 1.057 188 Y CB 1.477 39.977 38.460 0.067 0.000 1.220 188 Y HN -0.020 nan 8.280 nan 0.000 0.440 189 A N 4.838 127.417 122.820 -0.401 0.000 2.337 189 A HA 0.706 5.025 4.320 -0.000 0.000 0.331 189 A C -2.411 174.929 177.584 -0.406 0.000 1.137 189 A CA -0.577 51.316 52.037 -0.241 0.000 0.807 189 A CB 0.997 19.921 19.000 -0.127 0.000 1.250 189 A HN 0.709 nan 8.150 nan 0.000 0.468 190 Y N 1.112 121.271 120.300 -0.236 0.000 2.391 190 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 190 Y C -1.119 174.786 175.900 0.009 0.000 0.965 190 Y CA -1.106 56.931 58.100 -0.106 0.000 1.067 190 Y CB 1.559 40.070 38.460 0.085 0.000 1.199 190 Y HN 0.569 nan 8.280 nan 0.000 0.450 191 L N 7.985 128.985 121.223 -0.372 0.000 2.257 191 L HA 0.598 4.937 4.340 -0.000 0.000 0.290 191 L C -0.658 175.925 176.870 -0.479 0.000 1.044 191 L CA -0.458 54.223 54.840 -0.266 0.000 0.810 191 L CB 0.558 42.575 42.059 -0.070 0.000 1.193 191 L HN 0.666 nan 8.230 nan 0.000 0.425 192 L N 0.013 121.075 121.223 -0.269 0.000 2.600 192 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 192 L C -0.887 175.948 176.870 -0.059 0.000 1.048 192 L CA -1.089 53.638 54.840 -0.188 0.000 0.869 192 L CB 1.927 43.915 42.059 -0.119 0.000 1.482 192 L HN 0.341 nan 8.230 nan 0.000 0.408 193 E N 0.627 120.815 120.200 -0.022 0.000 2.392 193 E HA 0.073 4.423 4.350 -0.000 0.000 0.264 193 E C 0.952 177.581 176.600 0.048 0.000 1.024 193 E CA 0.514 56.905 56.400 -0.015 0.000 0.903 193 E CB 1.270 30.976 29.700 0.010 0.000 0.963 193 E HN 0.756 nan 8.360 nan 0.000 0.432 194 S N 1.569 117.270 115.700 0.003 0.000 2.387 194 S HA -0.277 4.192 4.470 -0.000 0.000 0.230 194 S C 1.958 176.644 174.600 0.142 0.000 1.035 194 S CA 1.877 60.105 58.200 0.047 0.000 1.014 194 S CB -0.919 62.273 63.200 -0.014 0.000 0.836 194 S HN 0.742 nan 8.310 nan 0.000 0.466 195 T N 0.757 115.402 114.554 0.151 0.000 2.635 195 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 195 T C 1.877 176.921 174.700 0.574 0.000 1.040 195 T CA 1.592 63.893 62.100 0.335 0.000 1.156 195 T CB -0.550 68.547 68.868 0.381 0.000 0.863 195 T HN 0.219 nan 8.240 nan 0.000 0.430 196 M N 1.717 121.577 119.600 0.434 0.000 2.200 196 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 196 M C 2.347 178.850 176.300 0.338 0.000 1.066 196 M CA 0.994 56.529 55.300 0.392 0.000 1.127 196 M CB -1.614 31.176 32.600 0.317 0.000 1.379 196 M HN 0.305 nan 8.290 nan 0.000 0.420 197 N N 0.996 119.858 118.700 0.269 0.000 2.069 197 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 197 N C 1.509 177.156 175.510 0.229 0.000 1.031 197 N CA 1.519 54.699 53.050 0.216 0.000 0.852 197 N CB -0.065 38.516 38.487 0.156 0.000 1.018 197 N HN 0.456 nan 8.380 nan 0.000 0.423 198 E N -1.213 119.164 120.200 0.296 0.000 2.110 198 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 198 E C 1.669 178.487 176.600 0.363 0.000 0.988 198 E CA 0.845 57.453 56.400 0.346 0.000 0.804 198 E CB -0.241 29.706 29.700 0.413 0.000 0.745 198 E HN 0.457 nan 8.360 nan 0.000 0.458 199 Y N 1.538 121.971 120.300 0.222 0.000 2.163 199 Y HA -0.204 4.345 4.550 -0.000 0.000 0.288 199 Y C 2.016 177.863 175.900 -0.089 0.000 1.136 199 Y CA 1.225 59.206 58.100 -0.197 0.000 1.147 199 Y CB -0.084 38.043 38.460 -0.554 0.000 0.987 199 Y HN -0.047 nan 8.280 nan 0.000 0.509 200 I N 0.774 121.311 120.570 -0.055 0.000 2.361 200 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 200 I C 2.314 178.375 176.117 -0.093 0.000 1.133 200 I CA 1.604 62.836 61.300 -0.112 0.000 1.413 200 I CB -1.333 36.708 38.000 0.068 0.000 1.073 200 I HN 0.419 nan 8.210 nan 0.000 0.424 201 E N 0.571 120.769 120.200 -0.004 0.000 2.333 201 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 201 E C 1.416 178.014 176.600 -0.003 0.000 1.007 201 E CA 0.763 57.181 56.400 0.030 0.000 0.845 201 E CB 0.278 30.036 29.700 0.097 0.000 0.766 201 E HN 0.428 nan 8.360 nan 0.000 0.507 202 Q N 0.186 119.936 119.800 -0.083 0.000 2.247 202 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 202 Q C -0.293 175.597 176.000 -0.184 0.000 0.872 202 Q CA 0.192 55.941 55.803 -0.091 0.000 0.951 202 Q CB 0.714 29.407 28.738 -0.075 0.000 1.099 202 Q HN 0.032 nan 8.270 nan 0.000 0.501 203 R N 0.839 121.205 120.500 -0.224 0.000 2.589 203 R HA 0.407 4.746 4.340 -0.000 0.000 0.293 203 R C 0.115 176.359 176.300 -0.093 0.000 0.963 203 R CA -0.595 55.384 56.100 -0.200 0.000 0.905 203 R CB 1.292 31.421 30.300 -0.286 0.000 1.144 203 R HN -0.046 nan 8.270 nan 0.000 0.459 204 K N 2.782 123.146 120.400 -0.060 0.000 2.380 204 K HA 0.052 4.372 4.320 -0.000 0.000 0.267 204 K C -1.369 175.218 176.600 -0.022 0.000 0.990 204 K CA -0.939 55.331 56.287 -0.028 0.000 0.946 204 K CB 0.424 32.914 32.500 -0.016 0.000 0.937 204 K HN 0.341 nan 8.250 nan 0.000 0.491 205 P HA 0.072 nan 4.420 nan 0.000 0.255 205 P C -0.711 176.589 177.300 -0.000 0.000 1.427 205 P CA -0.011 63.088 63.100 -0.002 0.000 0.863 205 P CB -0.495 31.207 31.700 0.004 0.000 1.444 206 c N 1.016 119.613 118.600 -0.006 0.000 4.167 206 c HA -0.120 4.450 4.570 -0.000 0.000 0.302 206 c C 1.114 175.211 174.090 0.012 0.000 1.384 206 c CA 0.919 57.249 56.329 0.001 0.000 2.041 206 c CB -3.171 39.342 42.510 0.004 0.000 1.303 206 c HN 0.515 nan 8.230 nan 0.000 0.718 207 D N -0.438 119.971 120.400 0.016 0.000 2.395 207 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 207 D C 0.561 176.881 176.300 0.034 0.000 1.110 207 D CA 0.784 54.798 54.000 0.023 0.000 0.835 207 D CB 0.081 40.894 40.800 0.022 0.000 0.965 207 D HN 0.714 nan 8.370 nan 0.000 0.505 208 T N -1.777 112.800 114.554 0.037 0.000 2.930 208 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 208 T C -0.031 174.701 174.700 0.054 0.000 1.052 208 T CA -0.958 61.174 62.100 0.053 0.000 1.017 208 T CB 2.330 71.238 68.868 0.067 0.000 1.137 208 T HN 0.240 nan 8.240 nan 0.000 0.511 209 M N -0.368 119.270 119.600 0.062 0.000 2.603 209 M HA 0.581 5.061 4.480 -0.000 0.000 0.275 209 M C -1.473 174.868 176.300 0.067 0.000 1.226 209 M CA -1.118 54.220 55.300 0.063 0.000 0.870 209 M CB 2.283 34.913 32.600 0.049 0.000 1.716 209 M HN 0.706 nan 8.290 nan 0.000 0.482 210 K N 2.200 122.643 120.400 0.071 0.000 2.234 210 K HA 0.657 4.977 4.320 -0.000 0.000 0.282 210 K C -1.148 175.479 176.600 0.044 0.000 1.039 210 K CA -0.622 55.703 56.287 0.064 0.000 0.928 210 K CB 1.228 33.773 32.500 0.075 0.000 1.039 210 K HN 0.706 nan 8.250 nan 0.000 0.470 211 V N 0.691 120.625 119.914 0.032 0.000 2.680 211 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 211 V C 0.211 176.315 176.094 0.016 0.000 1.052 211 V CA 0.047 62.360 62.300 0.021 0.000 0.908 211 V CB 0.623 32.453 31.823 0.012 0.000 1.001 211 V HN 1.116 nan 8.190 nan 0.000 0.431 212 G N 2.455 111.264 108.800 0.014 0.000 2.796 212 G HA2 0.311 4.270 3.960 -0.000 0.000 0.226 212 G HA3 0.311 4.270 3.960 -0.000 0.000 0.226 212 G C 0.227 175.135 174.900 0.013 0.000 1.381 212 G CA -0.011 45.097 45.100 0.014 0.000 0.867 212 G HN 2.054 nan 8.290 nan 0.000 0.552 213 G N -0.658 108.150 108.800 0.014 0.000 2.557 213 G HA2 0.541 4.501 3.960 -0.000 0.000 0.292 213 G HA3 0.541 4.501 3.960 -0.000 0.000 0.292 213 G C 0.082 174.983 174.900 0.001 0.000 1.237 213 G CA -0.151 44.953 45.100 0.005 0.000 0.978 213 G HN 0.837 nan 8.290 nan 0.000 0.498 214 N N -0.537 118.150 118.700 -0.022 0.000 2.508 214 N HA 0.115 4.854 4.740 -0.000 0.000 0.264 214 N C 1.438 176.920 175.510 -0.046 0.000 1.216 214 N CA -0.379 52.639 53.050 -0.054 0.000 0.943 214 N CB 1.544 39.977 38.487 -0.091 0.000 1.113 214 N HN 0.298 nan 8.380 nan 0.000 0.447 215 L N -0.181 120.984 121.223 -0.096 0.000 2.418 215 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 215 L C 0.299 177.082 176.870 -0.145 0.000 1.125 215 L CA 0.681 55.480 54.840 -0.069 0.000 0.835 215 L CB -0.324 41.581 42.059 -0.256 0.000 0.953 215 L HN 0.637 nan 8.230 nan 0.000 0.454 216 D N -2.720 117.521 120.400 -0.264 0.000 2.768 216 D HA 0.259 4.899 4.640 -0.000 0.000 0.327 216 D C -0.952 175.211 176.300 -0.228 0.000 1.302 216 D CA -0.552 53.289 54.000 -0.264 0.000 0.897 216 D CB 1.384 41.875 40.800 -0.514 0.000 1.420 216 D HN -0.299 nan 8.370 nan 0.000 0.494 217 S N -0.733 114.846 115.700 -0.202 0.000 2.647 217 S HA 0.648 5.118 4.470 -0.000 0.000 0.300 217 S C -0.553 173.924 174.600 -0.205 0.000 1.129 217 S CA -0.938 57.151 58.200 -0.185 0.000 1.029 217 S CB 1.286 64.409 63.200 -0.130 0.000 1.007 217 S HN 0.654 nan 8.310 nan 0.000 0.484 218 K N 1.089 121.341 120.400 -0.247 0.000 2.305 218 K HA 0.867 5.187 4.320 -0.000 0.000 0.268 218 K C -0.541 175.869 176.600 -0.317 0.000 1.034 218 K CA -1.138 54.993 56.287 -0.260 0.000 0.879 218 K CB 1.130 33.466 32.500 -0.274 0.000 1.506 218 K HN 0.638 nan 8.250 nan 0.000 0.425 219 G N -0.333 108.264 108.800 -0.339 0.000 2.684 219 G HA2 0.550 4.510 3.960 -0.000 0.000 0.290 219 G HA3 0.550 4.510 3.960 -0.000 0.000 0.290 219 G C -2.003 172.666 174.900 -0.385 0.000 1.425 219 G CA -0.591 44.255 45.100 -0.422 0.000 0.822 219 G HN 0.284 nan 8.290 nan 0.000 0.482 220 Y N -0.295 119.697 120.300 -0.514 0.000 2.334 220 Y HA 0.716 5.266 4.550 -0.000 0.000 0.328 220 Y C 0.885 176.457 175.900 -0.547 0.000 1.130 220 Y CA -1.025 56.708 58.100 -0.611 0.000 1.163 220 Y CB 2.008 39.868 38.460 -1.000 0.000 1.207 220 Y HN 0.732 nan 8.280 nan 0.000 0.471 221 G N 2.067 110.916 108.800 0.082 0.000 2.574 221 G HA2 0.634 4.593 3.960 -0.000 0.000 0.299 221 G HA3 0.634 4.593 3.960 -0.000 0.000 0.299 221 G C -1.378 173.898 174.900 0.627 0.000 1.298 221 G CA -0.967 44.362 45.100 0.381 0.000 0.952 221 G HN 0.541 nan 8.290 nan 0.000 0.477 222 I N 1.426 122.301 120.570 0.508 0.000 2.416 222 I HA 0.424 4.593 4.170 -0.000 0.000 0.288 222 I C 0.802 177.004 176.117 0.142 0.000 1.051 222 I CA -0.253 61.215 61.300 0.279 0.000 1.375 222 I CB 1.419 39.507 38.000 0.146 0.000 1.407 222 I HN 0.503 nan 8.210 nan 0.000 0.516 223 A N 5.122 127.926 122.820 -0.027 0.000 2.312 223 A HA 0.855 5.175 4.320 -0.000 0.000 0.328 223 A C -0.056 177.379 177.584 -0.248 0.000 1.158 223 A CA -0.373 51.469 52.037 -0.324 0.000 0.821 223 A CB 1.060 19.679 19.000 -0.636 0.000 1.170 223 A HN 0.729 nan 8.150 nan 0.000 0.490 224 T N -0.528 113.856 114.554 -0.282 0.000 2.896 224 T HA 0.718 5.067 4.350 -0.000 0.000 0.297 224 T C -3.206 171.350 174.700 -0.240 0.000 1.108 224 T CA -2.027 59.945 62.100 -0.213 0.000 1.004 224 T CB 1.436 70.214 68.868 -0.149 0.000 1.159 224 T HN 0.296 nan 8.240 nan 0.000 0.499 225 P HA 0.176 nan 4.420 nan 0.000 0.267 225 P C -0.359 176.837 177.300 -0.173 0.000 1.200 225 P CA -0.428 62.552 63.100 -0.199 0.000 0.772 225 P CB 0.361 31.966 31.700 -0.158 0.000 0.855 226 K N 2.315 122.609 120.400 -0.177 0.000 2.466 226 K HA 0.124 4.443 4.320 -0.000 0.000 0.278 226 K C 1.169 177.711 176.600 -0.097 0.000 1.048 226 K CA 1.227 57.432 56.287 -0.135 0.000 1.088 226 K CB -0.928 31.494 32.500 -0.129 0.000 0.884 226 K HN 0.785 nan 8.250 nan 0.000 0.478 227 G N 2.214 110.967 108.800 -0.078 0.000 2.179 227 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 227 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 227 G C 0.137 175.002 174.900 -0.059 0.000 0.977 227 G CA 0.383 45.448 45.100 -0.058 0.000 0.641 227 G HN 0.743 nan 8.290 nan 0.000 0.533 228 S N 0.378 116.033 115.700 -0.076 0.000 2.558 228 S HA 0.395 4.865 4.470 -0.000 0.000 0.287 228 S C 2.007 176.573 174.600 -0.057 0.000 1.321 228 S CA 1.036 59.191 58.200 -0.076 0.000 1.048 228 S CB 0.795 63.935 63.200 -0.100 0.000 0.844 228 S HN 1.583 nan 8.310 nan 0.000 0.512 229 S N 4.638 120.307 115.700 -0.052 0.000 2.453 229 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 229 S C 1.742 176.324 174.600 -0.029 0.000 1.005 229 S CA 0.493 58.673 58.200 -0.034 0.000 0.949 229 S CB -0.496 62.687 63.200 -0.029 0.000 0.774 229 S HN 0.725 nan 8.310 nan 0.000 0.510 230 L N 1.395 122.586 121.223 -0.053 0.000 2.217 230 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 230 L C 2.877 179.740 176.870 -0.011 0.000 1.107 230 L CA 0.729 55.544 54.840 -0.043 0.000 0.783 230 L CB -1.168 40.815 42.059 -0.127 0.000 0.919 230 L HN 0.517 nan 8.230 nan 0.000 0.442 231 G N 0.700 109.484 108.800 -0.027 0.000 2.529 231 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.219 231 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.219 231 G C 1.319 176.228 174.900 0.015 0.000 1.177 231 G CA 1.471 46.564 45.100 -0.012 0.000 0.773 231 G HN 0.404 nan 8.290 nan 0.000 0.573 232 N N 1.148 119.857 118.700 0.015 0.000 2.043 232 N HA -0.024 4.716 4.740 -0.000 0.000 0.193 232 N C 2.422 177.954 175.510 0.037 0.000 1.037 232 N CA 2.130 55.194 53.050 0.024 0.000 0.851 232 N CB -0.533 37.965 38.487 0.018 0.000 1.027 232 N HN 0.291 nan 8.380 nan 0.000 0.422 233 A N -0.035 122.814 122.820 0.048 0.000 1.902 233 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 233 A C 2.472 180.100 177.584 0.074 0.000 1.181 233 A CA 1.712 53.789 52.037 0.067 0.000 0.623 233 A CB -0.979 18.078 19.000 0.095 0.000 0.818 233 A HN 0.200 nan 8.150 nan 0.000 0.443 234 V N 0.852 120.817 119.914 0.085 0.000 2.343 234 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 234 V C 2.455 178.585 176.094 0.059 0.000 1.051 234 V CA 2.372 64.723 62.300 0.084 0.000 1.036 234 V CB -1.102 30.771 31.823 0.084 0.000 0.654 234 V HN 0.775 nan 8.190 nan 0.000 0.451 235 N N 0.315 119.048 118.700 0.056 0.000 2.084 235 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 235 N C 1.669 177.203 175.510 0.041 0.000 1.030 235 N CA 1.639 54.723 53.050 0.057 0.000 0.849 235 N CB -0.293 38.225 38.487 0.052 0.000 1.012 235 N HN 0.448 nan 8.380 nan 0.000 0.423 236 L N -0.361 120.881 121.223 0.032 0.000 2.083 236 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 236 L C 2.441 179.311 176.870 -0.000 0.000 1.083 236 L CA 1.112 55.963 54.840 0.019 0.000 0.752 236 L CB -0.676 41.397 42.059 0.023 0.000 0.899 236 L HN 0.240 nan 8.230 nan 0.000 0.433 237 A N -0.126 122.693 122.820 -0.001 0.000 1.902 237 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 237 A C 2.361 179.897 177.584 -0.080 0.000 1.181 237 A CA 1.653 53.657 52.037 -0.056 0.000 0.623 237 A CB -0.780 18.204 19.000 -0.026 0.000 0.818 237 A HN 0.174 nan 8.150 nan 0.000 0.443 238 V N 0.211 120.116 119.914 -0.016 0.000 2.295 238 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 238 V C 2.585 178.687 176.094 0.014 0.000 1.049 238 V CA 2.031 64.341 62.300 0.017 0.000 1.024 238 V CB -0.765 31.116 31.823 0.096 0.000 0.648 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.269 120.961 121.223 0.013 0.000 2.046 239 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 239 L C 2.586 179.446 176.870 -0.018 0.000 1.077 239 L CA 2.038 56.883 54.840 0.008 0.000 0.747 239 L CB -0.644 41.421 42.059 0.011 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.736 121.108 120.400 -0.047 0.000 2.026 240 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 240 K C 2.158 178.697 176.600 -0.102 0.000 1.048 240 K CA 1.326 57.569 56.287 -0.074 0.000 0.929 240 K CB -0.097 32.339 32.500 -0.106 0.000 0.713 240 K HN 0.208 nan 8.250 nan 0.000 0.439 241 L N 0.994 122.129 121.223 -0.147 0.000 2.131 241 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 241 L C 2.358 179.200 176.870 -0.048 0.000 1.092 241 L CA 1.205 55.963 54.840 -0.137 0.000 0.759 241 L CB -0.568 41.391 42.059 -0.167 0.000 0.903 241 L HN 0.349 nan 8.230 nan 0.000 0.435 242 N N 0.464 119.157 118.700 -0.011 0.000 2.142 242 N HA -0.191 4.548 4.740 -0.000 0.000 0.186 242 N C 1.717 177.232 175.510 0.008 0.000 1.023 242 N CA 1.325 54.388 53.050 0.022 0.000 0.852 242 N CB 0.056 38.570 38.487 0.044 0.000 0.998 242 N HN 0.258 nan 8.380 nan 0.000 0.424 243 E N -0.827 119.371 120.200 -0.004 0.000 2.265 243 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 243 E C 0.914 177.511 176.600 -0.005 0.000 0.996 243 E CA 0.601 56.999 56.400 -0.004 0.000 0.832 243 E CB 0.098 29.794 29.700 -0.006 0.000 0.756 243 E HN 0.402 nan 8.360 nan 0.000 0.491 244 Q N -0.847 118.946 119.800 -0.012 0.000 2.280 244 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 244 Q C 1.036 177.037 176.000 0.002 0.000 0.890 244 Q CA 0.582 56.381 55.803 -0.007 0.000 0.947 244 Q CB 1.224 29.954 28.738 -0.014 0.000 1.081 244 Q HN 0.394 nan 8.270 nan 0.000 0.502 245 G N 1.116 109.920 108.800 0.006 0.000 2.162 245 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.260 245 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.260 245 G C 0.735 175.648 174.900 0.022 0.000 0.976 245 G CA 0.501 45.611 45.100 0.017 0.000 0.655 245 G HN 0.422 nan 8.290 nan 0.000 0.533 246 L N 0.277 121.505 121.223 0.008 0.000 2.046 246 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 246 L C 2.757 179.635 176.870 0.013 0.000 1.077 246 L CA 2.591 57.432 54.840 0.001 0.000 0.747 246 L CB -0.781 41.260 42.059 -0.029 0.000 0.896 246 L HN 0.495 nan 8.230 nan 0.000 0.432 247 L N -0.401 120.846 121.223 0.040 0.000 2.083 247 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 247 L C 2.323 179.285 176.870 0.153 0.000 1.083 247 L CA 1.246 56.153 54.840 0.112 0.000 0.752 247 L CB -0.746 41.425 42.059 0.188 0.000 0.899 247 L HN 0.266 nan 8.230 nan 0.000 0.433 248 D N 0.350 120.811 120.400 0.101 0.000 2.144 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 248 D C 2.156 178.523 176.300 0.111 0.000 0.978 248 D CA 1.051 55.108 54.000 0.095 0.000 0.833 248 D CB 0.024 40.860 40.800 0.059 0.000 0.961 248 D HN 0.315 nan 8.370 nan 0.000 0.470 249 K N 0.419 120.872 120.400 0.087 0.000 2.057 249 K HA -0.026 4.293 4.320 -0.000 0.000 0.207 249 K C 2.341 179.015 176.600 0.123 0.000 1.049 249 K CA 0.509 56.846 56.287 0.084 0.000 0.931 249 K CB -0.054 32.475 32.500 0.049 0.000 0.714 249 K HN 0.130 nan 8.250 nan 0.000 0.440 250 L N 0.905 122.209 121.223 0.135 0.000 2.093 250 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 250 L C 2.580 179.771 176.870 0.535 0.000 1.085 250 L CA 1.180 56.159 54.840 0.232 0.000 0.755 250 L CB -0.335 41.641 42.059 -0.138 0.000 0.904 250 L HN 0.180 nan 8.230 nan 0.000 0.435 251 K N 0.231 120.900 120.400 0.448 0.000 2.057 251 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 251 K C 1.952 178.745 176.600 0.321 0.000 1.050 251 K CA 1.240 57.694 56.287 0.279 0.000 0.935 251 K CB 0.074 32.502 32.500 -0.121 0.000 0.715 251 K HN 0.268 nan 8.250 nan 0.000 0.439 252 N N 1.317 120.185 118.700 0.280 0.000 2.120 252 N HA -0.197 4.542 4.740 -0.000 0.000 0.188 252 N C 1.643 177.303 175.510 0.252 0.000 1.024 252 N CA 1.126 54.377 53.050 0.336 0.000 0.852 252 N CB -0.135 38.498 38.487 0.243 0.000 1.003 252 N HN 0.300 nan 8.380 nan 0.000 0.424 253 K N 0.121 120.612 120.400 0.151 0.000 2.009 253 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 253 K C 1.612 178.118 176.600 -0.157 0.000 1.049 253 K CA 1.396 57.631 56.287 -0.086 0.000 0.929 253 K CB -0.174 32.168 32.500 -0.264 0.000 0.714 253 K HN 0.167 nan 8.250 nan 0.000 0.440 254 W N -0.915 120.560 121.300 0.291 0.000 2.770 254 W HA 0.055 4.715 4.660 -0.000 0.000 0.256 254 W C 1.889 178.501 176.519 0.156 0.000 1.291 254 W CA -0.490 56.983 57.345 0.212 0.000 1.396 254 W CB 0.060 29.630 29.460 0.184 0.000 1.114 254 W HN 0.220 nan 8.180 nan 0.000 0.637 255 W N -2.086 119.239 121.300 0.042 0.000 2.678 255 W HA -0.035 4.624 4.660 -0.000 0.000 0.282 255 W C 1.433 177.701 176.519 -0.418 0.000 1.137 255 W CA 0.825 58.016 57.345 -0.256 0.000 1.515 255 W CB -0.597 28.370 29.460 -0.822 0.000 1.101 255 W HN -0.097 nan 8.180 nan 0.000 0.564 256 Y N -0.050 120.470 120.300 0.367 0.000 2.539 256 Y HA 0.035 4.585 4.550 -0.000 0.000 0.284 256 Y C 2.044 178.009 175.900 0.109 0.000 1.134 256 Y CA 0.204 58.422 58.100 0.196 0.000 1.251 256 Y CB -1.087 37.473 38.460 0.167 0.000 1.260 256 Y HN -0.233 nan 8.280 nan 0.000 0.528 257 D N 0.857 121.380 120.400 0.204 0.000 2.178 257 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 257 D C 1.050 177.373 176.300 0.039 0.000 0.980 257 D CA 1.346 55.399 54.000 0.088 0.000 0.842 257 D CB -0.103 40.708 40.800 0.017 0.000 0.948 257 D HN 0.360 nan 8.370 nan 0.000 0.472 258 K N 0.445 120.865 120.400 0.033 0.000 2.397 258 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 258 K C 0.949 177.572 176.600 0.040 0.000 1.022 258 K CA -0.307 55.992 56.287 0.019 0.000 1.141 258 K CB 1.143 33.648 32.500 0.007 0.000 0.857 258 K HN -0.053 nan 8.250 nan 0.000 0.514 259 G N 1.242 110.079 108.800 0.061 0.000 2.554 259 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.238 259 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.238 259 G C 0.062 174.973 174.900 0.019 0.000 1.259 259 G CA -0.234 44.888 45.100 0.037 0.000 0.843 259 G HN 0.269 nan 8.290 nan 0.000 0.582 260 E N -0.358 119.834 120.200 -0.013 0.000 2.562 260 E HA 0.131 4.481 4.350 -0.000 0.000 0.214 260 E C 0.242 176.842 176.600 0.001 0.000 0.979 260 E CA -0.296 56.100 56.400 -0.008 0.000 1.002 260 E CB 0.632 30.316 29.700 -0.026 0.000 1.048 260 E HN 0.376 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.606 118.600 0.011 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.520 42.510 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568