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 3m3k_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGNA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.312 176.300 0.021 0.000 0.893 4 R CA 0.000 56.107 56.100 0.012 0.000 0.921 4 R CB 0.000 30.306 30.300 0.009 0.000 0.687 5 T N 4.804 119.370 114.554 0.020 0.000 2.779 5 T HA 0.460 4.806 4.350 -0.006 0.000 0.296 5 T C 0.743 175.466 174.700 0.039 0.000 0.938 5 T CA -0.195 61.923 62.100 0.030 0.000 1.119 5 T CB 0.199 69.075 68.868 0.013 0.000 0.891 5 T HN 0.231 nan 8.240 nan 0.000 0.526 6 I N 1.079 121.689 120.570 0.067 0.000 2.440 6 I HA 0.607 4.773 4.170 -0.006 0.000 0.294 6 I C -0.293 175.870 176.117 0.076 0.000 0.995 6 I CA -0.960 60.375 61.300 0.058 0.000 1.306 6 I CB 0.895 38.923 38.000 0.048 0.000 1.407 6 I HN 0.185 nan 8.210 nan 0.000 0.501 7 V N 6.861 126.801 119.914 0.043 0.000 2.461 7 V HA 0.220 4.336 4.120 -0.006 0.000 0.275 7 V C 0.250 176.364 176.094 0.033 0.000 1.047 7 V CA -0.471 61.853 62.300 0.041 0.000 0.955 7 V CB 1.219 33.054 31.823 0.019 0.000 0.988 7 V HN 0.593 nan 8.190 nan 0.000 0.471 8 V N 4.641 124.590 119.914 0.057 0.000 2.328 8 V HA 0.282 4.399 4.120 -0.006 0.000 0.278 8 V C 0.493 176.572 176.094 -0.025 0.000 1.021 8 V CA -0.214 62.099 62.300 0.021 0.000 0.838 8 V CB 1.602 33.470 31.823 0.074 0.000 0.999 8 V HN 0.949 nan 8.190 nan 0.000 0.447 9 T N 4.020 118.541 114.554 -0.055 0.000 2.897 9 T HA 0.556 4.903 4.350 -0.006 0.000 0.294 9 T C -0.073 174.557 174.700 -0.116 0.000 1.004 9 T CA 0.298 62.349 62.100 -0.082 0.000 1.106 9 T CB 1.202 70.027 68.868 -0.072 0.000 0.949 9 T HN 0.915 nan 8.240 nan 0.000 0.520 10 T N 3.139 117.596 114.554 -0.163 0.000 2.648 10 T HA 0.644 4.990 4.350 -0.006 0.000 0.304 10 T C -1.846 172.704 174.700 -0.250 0.000 1.312 10 T CA -0.676 61.304 62.100 -0.200 0.000 1.023 10 T CB 0.982 69.722 68.868 -0.213 0.000 1.612 10 T HN 0.703 nan 8.240 nan 0.000 0.487 11 I N 1.224 121.626 120.570 -0.280 0.000 2.802 11 I HA 0.544 4.710 4.170 -0.006 0.000 0.298 11 I C -1.351 174.615 176.117 -0.252 0.000 1.176 11 I CA -1.264 59.855 61.300 -0.300 0.000 1.025 11 I CB 1.795 39.514 38.000 -0.467 0.000 1.243 11 I HN 0.591 nan 8.210 nan 0.000 0.424 12 L N 6.026 127.125 121.223 -0.208 0.000 2.385 12 L HA 0.320 4.657 4.340 -0.006 0.000 0.285 12 L C -0.691 176.138 176.870 -0.069 0.000 1.125 12 L CA 0.329 55.072 54.840 -0.162 0.000 0.890 12 L CB -0.022 41.975 42.059 -0.103 0.000 1.251 12 L HN 0.473 nan 8.230 nan 0.000 0.445 13 E N 2.140 122.315 120.200 -0.042 0.000 2.361 13 E HA 0.251 4.597 4.350 -0.006 0.000 0.270 13 E C -1.029 175.584 176.600 0.021 0.000 0.911 13 E CA -0.333 56.104 56.400 0.061 0.000 0.818 13 E CB 1.322 31.110 29.700 0.147 0.000 1.332 13 E HN 0.345 nan 8.360 nan 0.000 0.402 14 S N 5.582 121.226 115.700 -0.093 0.000 2.562 14 S HA 0.219 4.686 4.470 -0.006 0.000 0.281 14 S C -1.853 172.215 174.600 -0.886 0.000 1.333 14 S CA -0.686 57.279 58.200 -0.391 0.000 1.052 14 S CB 0.808 63.883 63.200 -0.210 0.000 0.884 14 S HN 0.512 nan 8.310 nan 0.000 0.506 15 P HA 0.207 nan 4.420 nan 0.000 0.259 15 P C -0.067 176.698 177.300 -0.892 0.000 1.530 15 P CA -0.077 62.343 63.100 -1.134 0.000 1.022 15 P CB -0.039 30.888 31.700 -1.288 0.000 1.514 16 Y N 0.113 120.144 120.300 -0.448 0.000 2.163 16 Y HA -0.011 4.535 4.550 -0.006 0.000 0.288 16 Y C 1.401 177.108 175.900 -0.321 0.000 1.136 16 Y CA 1.083 59.038 58.100 -0.241 0.000 1.147 16 Y CB -0.265 38.136 38.460 -0.100 0.000 0.987 16 Y HN -0.235 nan 8.280 nan 0.000 0.509 17 V N 1.016 120.838 119.914 -0.153 0.000 2.668 17 V HA 0.387 4.504 4.120 -0.006 0.000 0.304 17 V C -0.655 175.302 176.094 -0.229 0.000 1.071 17 V CA -0.991 61.168 62.300 -0.235 0.000 0.894 17 V CB 1.865 33.523 31.823 -0.276 0.000 1.008 17 V HN 0.071 nan 8.190 nan 0.000 0.425 18 M N 3.469 122.950 119.600 -0.197 0.000 2.484 18 M HA 0.581 5.057 4.480 -0.006 0.000 0.289 18 M C -1.467 174.805 176.300 -0.048 0.000 1.206 18 M CA -0.634 54.600 55.300 -0.109 0.000 0.892 18 M CB 2.840 35.406 32.600 -0.057 0.000 1.712 18 M HN 0.522 nan 8.290 nan 0.000 0.462 19 Y N 1.501 121.813 120.300 0.020 0.000 2.497 19 Y HA 0.148 4.695 4.550 -0.006 0.000 0.334 19 Y C 0.583 176.499 175.900 0.026 0.000 1.199 19 Y CA 0.311 58.367 58.100 -0.073 0.000 1.425 19 Y CB 0.370 38.539 38.460 -0.486 0.000 1.291 19 Y HN 0.419 nan 8.280 nan 0.000 0.562 20 K N 2.154 122.671 120.400 0.195 0.000 2.258 20 K HA -0.006 4.311 4.320 -0.006 0.000 0.264 20 K C 1.145 177.888 176.600 0.239 0.000 1.007 20 K CA -0.385 56.011 56.287 0.182 0.000 0.941 20 K CB 0.718 33.292 32.500 0.124 0.000 0.966 20 K HN 0.615 nan 8.250 nan 0.000 0.480 21 K N 1.614 122.115 120.400 0.169 0.000 2.089 21 K HA -0.214 4.102 4.320 -0.006 0.000 0.210 21 K C 1.045 177.703 176.600 0.095 0.000 1.048 21 K CA 2.054 58.424 56.287 0.139 0.000 0.926 21 K CB 0.024 32.575 32.500 0.086 0.000 0.714 21 K HN 0.593 nan 8.250 nan 0.000 0.448 22 N N 0.163 118.899 118.700 0.060 0.000 2.378 22 N HA -0.054 4.682 4.740 -0.006 0.000 0.243 22 N C 0.610 176.084 175.510 -0.060 0.000 1.137 22 N CA 0.198 53.234 53.050 -0.024 0.000 0.862 22 N CB -0.429 38.049 38.487 -0.015 0.000 1.116 22 N HN 0.482 nan 8.380 nan 0.000 0.499 23 H N -0.739 118.327 119.070 -0.006 0.000 2.422 23 H HA -0.040 4.512 4.556 -0.006 0.000 0.298 23 H C 1.494 176.794 175.328 -0.047 0.000 1.098 23 H CA 1.529 57.564 56.048 -0.022 0.000 1.315 23 H CB -0.057 29.742 29.762 0.061 0.000 1.382 23 H HN 0.245 nan 8.280 nan 0.000 0.523 24 E N 0.155 120.019 120.200 -0.559 0.000 2.268 24 E HA -0.113 4.233 4.350 -0.006 0.000 0.195 24 E C 1.735 178.241 176.600 -0.157 0.000 0.995 24 E CA 0.629 56.822 56.400 -0.345 0.000 0.836 24 E CB -0.020 29.452 29.700 -0.380 0.000 0.763 24 E HN 0.506 nan 8.360 nan 0.000 0.491 25 Q N -0.571 119.151 119.800 -0.130 0.000 2.389 25 Q HA 0.125 4.461 4.340 -0.006 0.000 0.204 25 Q C 0.228 176.197 176.000 -0.051 0.000 0.944 25 Q CA 0.410 56.169 55.803 -0.074 0.000 0.908 25 Q CB 0.329 29.031 28.738 -0.060 0.000 1.002 25 Q HN 0.301 nan 8.270 nan 0.000 0.493 26 L N 1.012 122.206 121.223 -0.048 0.000 2.332 26 L HA 0.381 4.717 4.340 -0.006 0.000 0.269 26 L C 0.311 177.157 176.870 -0.039 0.000 1.016 26 L CA -0.787 54.030 54.840 -0.038 0.000 0.809 26 L CB 1.490 43.526 42.059 -0.037 0.000 1.280 26 L HN 0.021 nan 8.230 nan 0.000 0.447 27 E N -0.152 120.024 120.200 -0.040 0.000 2.392 27 E HA 0.701 5.048 4.350 -0.006 0.000 0.269 27 E C 0.039 176.616 176.600 -0.039 0.000 0.924 27 E CA -0.536 55.845 56.400 -0.032 0.000 0.784 27 E CB 1.974 31.664 29.700 -0.017 0.000 1.292 27 E HN 0.703 nan 8.360 nan 0.000 0.447 28 G N 1.938 110.728 108.800 -0.017 0.000 2.564 28 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.273 28 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.273 28 G C 0.390 175.298 174.900 0.014 0.000 1.242 28 G CA 0.437 45.536 45.100 -0.002 0.000 0.951 28 G HN 0.631 nan 8.290 nan 0.000 0.564 29 N N 1.577 120.281 118.700 0.006 0.000 2.309 29 N HA -0.025 4.711 4.740 -0.006 0.000 0.182 29 N C 1.994 177.537 175.510 0.055 0.000 1.018 29 N CA 1.536 54.636 53.050 0.082 0.000 0.876 29 N CB -0.253 38.211 38.487 -0.038 0.000 0.972 29 N HN 0.694 nan 8.380 nan 0.000 0.434 30 E N 0.776 120.963 120.200 -0.023 0.000 2.333 30 E HA -0.125 4.222 4.350 -0.006 0.000 0.198 30 E C 1.577 178.125 176.600 -0.087 0.000 1.007 30 E CA 0.446 56.825 56.400 -0.034 0.000 0.845 30 E CB -0.157 29.523 29.700 -0.033 0.000 0.766 30 E HN 0.438 nan 8.360 nan 0.000 0.507 31 R N -0.209 120.145 120.500 -0.244 0.000 2.193 31 R HA -0.064 4.272 4.340 -0.006 0.000 0.229 31 R C 0.256 176.281 176.300 -0.459 0.000 1.110 31 R CA 0.879 56.725 56.100 -0.424 0.000 0.988 31 R CB 0.047 29.845 30.300 -0.837 0.000 0.871 31 R HN 0.129 nan 8.270 nan 0.000 0.458 32 Y N -0.035 120.259 120.300 -0.009 0.000 2.549 32 Y HA 0.322 4.868 4.550 -0.006 0.000 0.339 32 Y C -0.013 175.856 175.900 -0.052 0.000 1.053 32 Y CA -1.460 56.586 58.100 -0.090 0.000 1.105 32 Y CB 1.458 39.822 38.460 -0.161 0.000 1.258 32 Y HN -0.011 nan 8.280 nan 0.000 0.478 33 E N -0.110 120.137 120.200 0.077 0.000 2.433 33 E HA 0.827 5.174 4.350 -0.006 0.000 0.278 33 E C -0.734 175.668 176.600 -0.330 0.000 0.976 33 E CA -1.210 55.191 56.400 0.001 0.000 0.793 33 E CB 2.608 32.409 29.700 0.168 0.000 1.311 33 E HN 0.921 nan 8.360 nan 0.000 0.460 34 G N -0.073 108.254 108.800 -0.789 0.000 2.361 34 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.331 34 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.331 34 G C -0.614 173.463 174.900 -1.371 0.000 1.324 34 G CA -0.312 43.759 45.100 -1.716 0.000 0.984 34 G HN 0.632 nan 8.290 nan 0.000 0.586 35 Y N -0.082 119.330 120.300 -1.481 0.000 2.128 35 Y HA -0.114 4.432 4.550 -0.006 0.000 0.284 35 Y C 2.987 178.783 175.900 -0.174 0.000 1.154 35 Y CA 3.154 60.907 58.100 -0.579 0.000 1.149 35 Y CB -0.418 37.975 38.460 -0.111 0.000 0.976 35 Y HN 0.555 nan 8.280 nan 0.000 0.505 36 C N -0.974 118.399 119.300 0.122 0.000 2.446 36 C HA -0.057 4.399 4.460 -0.006 0.000 0.279 36 C C 2.751 177.686 174.990 -0.093 0.000 1.366 36 C CA 0.775 59.821 59.018 0.047 0.000 1.763 36 C CB -1.100 26.710 27.740 0.116 0.000 1.929 36 C HN 0.511 nan 8.230 nan 0.000 0.509 37 V N 1.191 121.035 119.914 -0.118 0.000 2.358 37 V HA -0.179 3.937 4.120 -0.006 0.000 0.246 37 V C 2.106 178.217 176.094 0.029 0.000 1.047 37 V CA 2.149 64.430 62.300 -0.031 0.000 1.035 37 V CB -0.632 31.171 31.823 -0.032 0.000 0.658 37 V HN 0.441 nan 8.190 nan 0.000 0.452 38 D N -0.061 120.331 120.400 -0.014 0.000 2.117 38 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 38 D C 1.936 178.237 176.300 0.001 0.000 0.987 38 D CA 1.111 55.153 54.000 0.070 0.000 0.829 38 D CB -0.277 40.614 40.800 0.151 0.000 0.961 38 D HN 0.346 nan 8.370 nan 0.000 0.460 39 L N 0.854 121.965 121.223 -0.187 0.000 2.027 39 L HA -0.013 4.324 4.340 -0.006 0.000 0.206 39 L C 2.095 178.839 176.870 -0.209 0.000 1.074 39 L CA 1.738 56.417 54.840 -0.269 0.000 0.745 39 L CB -0.822 40.957 42.059 -0.466 0.000 0.898 39 L HN -0.028 nan 8.230 nan 0.000 0.433 40 A N -1.219 121.487 122.820 -0.189 0.000 1.908 40 A HA -0.306 4.011 4.320 -0.006 0.000 0.218 40 A C 2.326 179.699 177.584 -0.351 0.000 1.181 40 A CA 1.932 53.797 52.037 -0.288 0.000 0.627 40 A CB -1.290 17.581 19.000 -0.215 0.000 0.818 40 A HN 0.662 nan 8.150 nan 0.000 0.445 41 Y N 0.686 120.884 120.300 -0.170 0.000 2.145 41 Y HA -0.196 4.350 4.550 -0.006 0.000 0.286 41 Y C 2.356 178.231 175.900 -0.042 0.000 1.145 41 Y CA 2.197 60.288 58.100 -0.014 0.000 1.148 41 Y CB -0.078 38.455 38.460 0.121 0.000 0.981 41 Y HN 0.330 nan 8.280 nan 0.000 0.507 42 E N 0.386 120.562 120.200 -0.039 0.000 2.072 42 E HA -0.173 4.173 4.350 -0.006 0.000 0.191 42 E C 2.399 178.958 176.600 -0.068 0.000 0.985 42 E CA 1.517 57.892 56.400 -0.043 0.000 0.801 42 E CB -0.382 29.322 29.700 0.007 0.000 0.750 42 E HN 0.600 nan 8.360 nan 0.000 0.452 43 I N 1.221 121.687 120.570 -0.174 0.000 2.163 43 I HA -0.286 3.880 4.170 -0.006 0.000 0.243 43 I C 2.523 178.535 176.117 -0.175 0.000 1.085 43 I CA 1.259 62.452 61.300 -0.178 0.000 1.347 43 I CB -0.376 37.490 38.000 -0.224 0.000 1.044 43 I HN 0.006 nan 8.210 nan 0.000 0.408 44 A N 0.472 123.097 122.820 -0.325 0.000 1.933 44 A HA -0.260 4.056 4.320 -0.006 0.000 0.218 44 A C 2.391 179.869 177.584 -0.177 0.000 1.175 44 A CA 1.881 53.738 52.037 -0.299 0.000 0.628 44 A CB -0.519 18.157 19.000 -0.539 0.000 0.814 44 A HN 0.389 nan 8.150 nan 0.000 0.444 45 K N -1.171 119.086 120.400 -0.239 0.000 2.057 45 K HA -0.177 4.139 4.320 -0.006 0.000 0.206 45 K C 1.889 178.382 176.600 -0.179 0.000 1.050 45 K CA 1.451 57.591 56.287 -0.246 0.000 0.935 45 K CB -0.321 31.951 32.500 -0.380 0.000 0.715 45 K HN 0.691 nan 8.250 nan 0.000 0.439 46 H N -0.595 118.384 119.070 -0.152 0.000 2.436 46 H HA -0.026 4.526 4.556 -0.006 0.000 0.294 46 H C 1.962 177.241 175.328 -0.082 0.000 1.048 46 H CA 1.257 57.246 56.048 -0.099 0.000 1.353 46 H CB 0.517 30.226 29.762 -0.088 0.000 1.414 46 H HN 0.048 nan 8.280 nan 0.000 0.536 47 V N 0.316 120.242 119.914 0.019 0.000 3.235 47 V HA -0.050 4.067 4.120 -0.006 0.000 0.259 47 V C 0.689 176.767 176.094 -0.028 0.000 1.133 47 V CA 0.446 62.738 62.300 -0.013 0.000 1.128 47 V CB -0.350 31.450 31.823 -0.038 0.000 0.757 47 V HN 0.456 nan 8.190 nan 0.000 0.469 48 R N 0.647 121.120 120.500 -0.045 0.000 3.184 48 R HA -0.151 4.185 4.340 -0.006 0.000 0.257 48 R C -0.490 175.801 176.300 -0.015 0.000 0.999 48 R CA 0.639 56.715 56.100 -0.040 0.000 0.670 48 R CB -1.740 28.538 30.300 -0.037 0.000 1.197 48 R HN 0.692 nan 8.270 nan 0.000 0.419 49 I N -3.032 117.537 120.570 -0.002 0.000 2.828 49 I HA 0.539 4.706 4.170 -0.006 0.000 0.302 49 I C -0.139 176.046 176.117 0.113 0.000 1.101 49 I CA -1.338 59.984 61.300 0.037 0.000 1.031 49 I CB 2.265 40.280 38.000 0.025 0.000 1.231 49 I HN -0.108 nan 8.210 nan 0.000 0.427 50 K N 3.305 123.772 120.400 0.111 0.000 2.174 50 K HA 0.527 4.843 4.320 -0.006 0.000 0.275 50 K C -1.460 175.264 176.600 0.206 0.000 1.015 50 K CA -0.481 55.889 56.287 0.139 0.000 0.933 50 K CB 1.347 33.877 32.500 0.049 0.000 1.025 50 K HN 0.653 nan 8.250 nan 0.000 0.463 51 Y N -1.097 119.208 120.300 0.009 0.000 2.597 51 Y HA 0.548 5.094 4.550 -0.006 0.000 0.340 51 Y C -1.364 174.551 175.900 0.023 0.000 1.097 51 Y CA -1.433 56.671 58.100 0.007 0.000 1.037 51 Y CB 1.298 39.756 38.460 -0.004 0.000 1.305 51 Y HN 0.152 nan 8.280 nan 0.000 0.463 52 K N 3.316 123.711 120.400 -0.008 0.000 2.507 52 K HA 0.445 4.761 4.320 -0.006 0.000 0.252 52 K C -1.195 175.441 176.600 0.060 0.000 0.943 52 K CA -0.616 55.630 56.287 -0.070 0.000 0.808 52 K CB 2.628 35.109 32.500 -0.031 0.000 1.142 52 K HN 0.821 nan 8.250 nan 0.000 0.426 53 L N 1.473 122.737 121.223 0.069 0.000 2.416 53 L HA 0.206 4.543 4.340 -0.006 0.000 0.272 53 L C 0.618 177.485 176.870 -0.005 0.000 1.161 53 L CA -0.054 54.816 54.840 0.050 0.000 0.845 53 L CB 0.980 43.043 42.059 0.007 0.000 1.119 53 L HN 0.526 nan 8.230 nan 0.000 0.464 54 S N 4.283 119.943 115.700 -0.067 0.000 2.779 54 S HA 0.441 4.908 4.470 -0.006 0.000 0.293 54 S C -0.453 174.070 174.600 -0.129 0.000 1.150 54 S CA -0.797 57.370 58.200 -0.055 0.000 1.057 54 S CB 0.545 63.737 63.200 -0.014 0.000 1.021 54 S HN 0.342 nan 8.310 nan 0.000 0.485 55 I N 4.601 125.072 120.570 -0.165 0.000 2.533 55 I HA 0.111 4.277 4.170 -0.006 0.000 0.284 55 I C 0.989 177.044 176.117 -0.103 0.000 1.109 55 I CA -0.051 61.129 61.300 -0.200 0.000 1.412 55 I CB 0.909 38.789 38.000 -0.199 0.000 1.396 55 I HN 0.497 nan 8.210 nan 0.000 0.543 56 V N 8.061 127.903 119.914 -0.120 0.000 2.557 56 V HA 0.061 4.178 4.120 -0.006 0.000 0.301 56 V C 1.595 177.664 176.094 -0.043 0.000 1.026 56 V CA 0.817 63.071 62.300 -0.077 0.000 1.137 56 V CB 1.039 32.801 31.823 -0.102 0.000 0.917 56 V HN 1.030 nan 8.190 nan 0.000 0.484 57 G N 5.053 113.846 108.800 -0.011 0.000 2.459 57 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.217 57 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.217 57 G C 0.895 175.800 174.900 0.010 0.000 1.183 57 G CA 0.955 46.059 45.100 0.008 0.000 0.776 57 G HN 1.003 nan 8.290 nan 0.000 0.552 58 D N -0.240 120.166 120.400 0.010 0.000 2.349 58 D HA 0.205 4.842 4.640 -0.006 0.000 0.224 58 D C 1.711 178.016 176.300 0.009 0.000 1.029 58 D CA 0.590 54.602 54.000 0.019 0.000 0.879 58 D CB -0.799 40.021 40.800 0.033 0.000 0.906 58 D HN 0.553 nan 8.370 nan 0.000 0.528 59 G N 0.178 108.964 108.800 -0.023 0.000 2.225 59 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.267 59 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.267 59 G C 0.006 174.862 174.900 -0.073 0.000 1.024 59 G CA 0.527 45.595 45.100 -0.054 0.000 0.784 59 G HN 0.502 nan 8.290 nan 0.000 0.507 60 K N -1.830 118.529 120.400 -0.069 0.000 2.281 60 K HA 0.588 4.905 4.320 -0.006 0.000 0.242 60 K C 0.577 177.114 176.600 -0.105 0.000 0.971 60 K CA -1.087 55.194 56.287 -0.010 0.000 0.834 60 K CB 1.230 33.782 32.500 0.087 0.000 1.181 60 K HN 0.005 nan 8.250 nan 0.000 0.435 61 Y N 0.467 120.804 120.300 0.062 0.000 2.176 61 Y HA 0.086 4.633 4.550 -0.005 0.000 0.291 61 Y C 1.125 177.088 175.900 0.106 0.000 1.122 61 Y CA 1.088 59.222 58.100 0.057 0.000 1.128 61 Y CB 0.531 39.023 38.460 0.053 0.000 1.005 61 Y HN 0.799 nan 8.280 nan 0.000 0.509 62 G N -0.675 108.314 108.800 0.315 0.000 2.380 62 G HA2 0.473 4.429 3.960 -0.006 0.000 0.250 62 G HA3 0.473 4.429 3.960 -0.006 0.000 0.250 62 G C -1.695 173.450 174.900 0.410 0.000 1.578 62 G CA -0.540 44.765 45.100 0.341 0.000 0.974 62 G HN 0.459 nan 8.290 nan 0.000 0.680 63 A N 2.051 125.061 122.820 0.317 0.000 2.594 63 A HA 0.949 5.265 4.320 -0.006 0.000 0.291 63 A C -0.306 177.075 177.584 -0.337 0.000 1.105 63 A CA -0.713 51.360 52.037 0.059 0.000 0.694 63 A CB 1.808 20.814 19.000 0.010 0.000 1.291 63 A HN 1.288 nan 8.150 nan 0.000 0.410 64 R N 1.255 121.227 120.500 -0.881 0.000 2.255 64 R HA 0.287 4.623 4.340 -0.006 0.000 0.326 64 R C -1.029 174.984 176.300 -0.477 0.000 0.986 64 R CA -0.490 54.962 56.100 -1.081 0.000 0.847 64 R CB 0.770 30.096 30.300 -1.624 0.000 1.111 64 R HN 0.784 nan 8.270 nan 0.000 0.452 65 D N 6.008 126.225 120.400 -0.305 0.000 2.412 65 D HA 0.017 4.653 4.640 -0.006 0.000 0.257 65 D C -1.625 174.580 176.300 -0.159 0.000 1.217 65 D CA -1.765 52.134 54.000 -0.168 0.000 0.897 65 D CB 1.623 42.362 40.800 -0.101 0.000 1.132 65 D HN 0.372 nan 8.370 nan 0.000 0.493 66 P HA -0.130 nan 4.420 nan 0.000 0.217 66 P C 0.959 178.220 177.300 -0.064 0.000 1.148 66 P CA 1.095 64.140 63.100 -0.093 0.000 0.828 66 P CB 0.438 32.102 31.700 -0.061 0.000 0.783 67 E N -0.904 119.265 120.200 -0.052 0.000 2.005 67 E HA -0.110 4.237 4.350 -0.006 0.000 0.191 67 E C 2.035 178.614 176.600 -0.034 0.000 0.987 67 E CA 1.963 58.343 56.400 -0.034 0.000 0.814 67 E CB -0.782 28.902 29.700 -0.026 0.000 0.772 67 E HN 0.289 nan 8.360 nan 0.000 0.453 68 T N -1.303 113.227 114.554 -0.040 0.000 3.035 68 T HA -0.024 4.323 4.350 -0.006 0.000 0.268 68 T C 0.909 175.593 174.700 -0.028 0.000 1.109 68 T CA 0.833 62.915 62.100 -0.030 0.000 1.119 68 T CB 0.003 68.852 68.868 -0.031 0.000 0.900 68 T HN 0.034 nan 8.240 nan 0.000 0.503 69 K N -0.193 120.168 120.400 -0.064 0.000 3.274 69 K HA -0.095 4.222 4.320 -0.006 0.000 0.300 69 K C -0.471 176.090 176.600 -0.065 0.000 1.230 69 K CA 0.506 56.740 56.287 -0.088 0.000 0.884 69 K CB -1.885 30.607 32.500 -0.014 0.000 1.242 69 K HN 0.502 nan 8.250 nan 0.000 0.467 70 I N 0.877 121.423 120.570 -0.040 0.000 2.371 70 I HA 0.078 4.244 4.170 -0.006 0.000 0.290 70 I C 0.659 176.821 176.117 0.074 0.000 1.028 70 I CA -0.261 61.096 61.300 0.094 0.000 1.345 70 I CB 0.305 38.317 38.000 0.019 0.000 1.407 70 I HN 0.082 nan 8.210 nan 0.000 0.501 71 W N 6.894 128.388 121.300 0.324 0.000 2.266 71 W HA 0.147 4.803 4.660 -0.007 0.000 0.317 71 W C 0.765 177.435 176.519 0.251 0.000 1.310 71 W CA -0.119 57.359 57.345 0.221 0.000 1.207 71 W CB 0.407 29.923 29.460 0.093 0.000 1.199 71 W HN 0.544 nan 8.180 nan 0.000 0.544 72 N N 1.817 120.732 118.700 0.357 0.000 2.671 72 N HA 0.785 5.522 4.740 -0.006 0.000 0.303 72 N C 0.575 176.227 175.510 0.236 0.000 1.277 72 N CA 0.022 53.218 53.050 0.244 0.000 0.933 72 N CB 0.016 38.585 38.487 0.137 0.000 1.190 72 N HN 0.682 nan 8.380 nan 0.000 0.600 73 G N -0.780 108.107 108.800 0.145 0.000 2.645 73 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.246 73 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.246 73 G C 0.629 175.567 174.900 0.064 0.000 1.322 73 G CA 0.489 45.642 45.100 0.088 0.000 0.898 73 G HN 0.667 nan 8.290 nan 0.000 0.573 74 M N -0.533 119.071 119.600 0.006 0.000 2.213 74 M HA -0.089 4.388 4.480 -0.006 0.000 0.263 74 M C 2.773 179.058 176.300 -0.024 0.000 1.062 74 M CA 1.895 57.178 55.300 -0.028 0.000 1.105 74 M CB -0.532 32.026 32.600 -0.071 0.000 1.385 74 M HN 0.375 nan 8.290 nan 0.000 0.417 75 V N 0.423 120.346 119.914 0.015 0.000 2.287 75 V HA -0.219 3.897 4.120 -0.006 0.000 0.248 75 V C 2.606 178.634 176.094 -0.111 0.000 1.053 75 V CA 2.262 64.502 62.300 -0.099 0.000 1.027 75 V CB -1.671 30.106 31.823 -0.077 0.000 0.646 75 V HN 0.630 nan 8.190 nan 0.000 0.447 76 G N -0.435 108.433 108.800 0.112 0.000 2.440 76 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.218 76 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.218 76 G C 1.452 176.443 174.900 0.152 0.000 1.154 76 G CA 0.726 45.962 45.100 0.226 0.000 0.767 76 G HN 0.488 nan 8.290 nan 0.000 0.552 77 E N 0.444 120.694 120.200 0.084 0.000 2.118 77 E HA -0.078 4.269 4.350 -0.006 0.000 0.195 77 E C 2.671 179.259 176.600 -0.020 0.000 0.992 77 E CA 0.599 57.029 56.400 0.050 0.000 0.804 77 E CB -0.321 29.383 29.700 0.008 0.000 0.741 77 E HN 0.476 nan 8.360 nan 0.000 0.458 78 L N 0.054 121.213 121.223 -0.105 0.000 2.044 78 L HA -0.108 4.229 4.340 -0.006 0.000 0.205 78 L C 2.565 179.296 176.870 -0.231 0.000 1.075 78 L CA 0.563 55.302 54.840 -0.168 0.000 0.747 78 L CB -0.460 41.458 42.059 -0.235 0.000 0.903 78 L HN -0.038 nan 8.230 nan 0.000 0.435 79 V N -0.991 118.699 119.914 -0.374 0.000 2.407 79 V HA -0.286 3.831 4.120 -0.006 0.000 0.248 79 V C 1.756 177.528 176.094 -0.537 0.000 1.055 79 V CA 1.730 63.681 62.300 -0.581 0.000 1.049 79 V CB -0.584 30.686 31.823 -0.921 0.000 0.662 79 V HN 0.373 nan 8.190 nan 0.000 0.455 80 Y N 0.106 120.392 120.300 -0.023 0.000 2.468 80 Y HA 0.474 5.021 4.550 -0.006 0.000 0.268 80 Y C 1.780 177.673 175.900 -0.011 0.000 1.177 80 Y CA 0.054 58.154 58.100 -0.000 0.000 1.265 80 Y CB -0.188 38.287 38.460 0.025 0.000 1.103 80 Y HN 0.292 nan 8.280 nan 0.000 0.522 81 G N 0.607 109.430 108.800 0.037 0.000 2.137 81 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.237 81 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.237 81 G C 1.219 176.135 174.900 0.028 0.000 1.002 81 G CA 0.297 45.407 45.100 0.017 0.000 0.702 81 G HN 0.451 nan 8.290 nan 0.000 0.515 82 R N -0.336 120.188 120.500 0.039 0.000 2.280 82 R HA 0.526 4.862 4.340 -0.006 0.000 0.195 82 R C 1.145 177.450 176.300 0.009 0.000 0.935 82 R CA 1.016 57.136 56.100 0.033 0.000 1.033 82 R CB 0.479 30.810 30.300 0.052 0.000 0.964 82 R HN 0.690 nan 8.270 nan 0.000 0.489 83 A N 0.050 122.864 122.820 -0.010 0.000 2.498 83 A HA 0.325 4.641 4.320 -0.006 0.000 0.298 83 A C -0.597 176.962 177.584 -0.040 0.000 1.075 83 A CA -0.792 51.230 52.037 -0.024 0.000 0.714 83 A CB 1.617 20.594 19.000 -0.037 0.000 1.299 83 A HN -0.039 nan 8.150 nan 0.000 0.407 84 D N 0.104 120.484 120.400 -0.034 0.000 2.301 84 D HA 0.174 4.810 4.640 -0.006 0.000 0.206 84 D C 0.092 176.353 176.300 -0.065 0.000 0.979 84 D CA 1.202 55.176 54.000 -0.043 0.000 0.874 84 D CB 0.692 41.478 40.800 -0.022 0.000 0.968 84 D HN 0.497 nan 8.370 nan 0.000 0.510 85 I N -0.356 120.175 120.570 -0.066 0.000 2.918 85 I HA 0.427 4.593 4.170 -0.006 0.000 0.301 85 I C -2.028 174.039 176.117 -0.085 0.000 1.312 85 I CA -0.825 60.424 61.300 -0.085 0.000 1.007 85 I CB 2.260 40.212 38.000 -0.081 0.000 1.281 85 I HN -0.221 nan 8.210 nan 0.000 0.440 86 A N 6.329 129.093 122.820 -0.095 0.000 2.287 86 A HA 0.729 5.045 4.320 -0.006 0.000 0.317 86 A C -1.418 176.132 177.584 -0.056 0.000 1.220 86 A CA -0.445 51.544 52.037 -0.080 0.000 0.835 86 A CB 1.304 20.254 19.000 -0.084 0.000 1.180 86 A HN 0.408 nan 8.150 nan 0.000 0.500 87 V N 2.325 122.192 119.914 -0.078 0.000 2.304 87 V HA 0.740 4.856 4.120 -0.006 0.000 0.278 87 V C 0.282 176.332 176.094 -0.072 0.000 1.018 87 V CA 0.546 62.787 62.300 -0.098 0.000 0.814 87 V CB 0.374 32.098 31.823 -0.165 0.000 1.021 87 V HN 1.433 nan 8.190 nan 0.000 0.440 88 A N 6.621 129.448 122.820 0.011 0.000 2.566 88 A HA 0.810 5.127 4.320 -0.006 0.000 0.290 88 A C -3.032 174.511 177.584 -0.068 0.000 1.071 88 A CA -1.039 50.965 52.037 -0.055 0.000 0.658 88 A CB 1.709 20.644 19.000 -0.109 0.000 1.285 88 A HN 0.405 nan 8.150 nan 0.000 0.427 89 P HA 0.246 nan 4.420 nan 0.000 0.231 89 P C -0.761 176.004 177.300 -0.892 0.000 1.756 89 P CA 0.254 62.497 63.100 -1.428 0.000 0.990 89 P CB -0.433 30.225 31.700 -1.736 0.000 1.973 90 L N 2.011 123.061 121.223 -0.287 0.000 2.265 90 L HA 0.339 4.676 4.340 -0.006 0.000 0.289 90 L C 0.070 177.046 176.870 0.176 0.000 1.033 90 L CA 0.007 54.910 54.840 0.104 0.000 0.814 90 L CB 0.917 43.141 42.059 0.274 0.000 1.203 90 L HN -0.071 nan 8.230 nan 0.000 0.423 91 T N 6.284 120.915 114.554 0.128 0.000 2.870 91 T HA 0.332 4.678 4.350 -0.006 0.000 0.300 91 T C 0.537 175.067 174.700 -0.282 0.000 0.989 91 T CA 0.064 62.183 62.100 0.032 0.000 1.139 91 T CB 0.081 68.946 68.868 -0.006 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.425 124.638 120.570 -0.595 0.000 2.436 92 I HA 0.211 4.377 4.170 -0.006 0.000 0.289 92 I C 1.097 176.909 176.117 -0.509 0.000 1.083 92 I CA -0.024 60.609 61.300 -1.112 0.000 1.372 92 I CB 0.169 37.639 38.000 -0.884 0.000 1.408 92 I HN 0.710 nan 8.210 nan 0.000 0.516 93 T N 2.885 117.230 114.554 -0.347 0.000 2.906 93 T HA 0.321 4.667 4.350 -0.006 0.000 0.295 93 T C 0.478 175.166 174.700 -0.021 0.000 1.075 93 T CA -0.897 61.137 62.100 -0.109 0.000 1.005 93 T CB 1.829 70.694 68.868 -0.005 0.000 1.136 93 T HN 0.360 nan 8.240 nan 0.000 0.498 94 L N 2.690 123.912 121.223 -0.002 0.000 2.017 94 L HA -0.013 4.324 4.340 -0.006 0.000 0.208 94 L C 2.647 179.563 176.870 0.077 0.000 1.073 94 L CA 2.619 57.474 54.840 0.026 0.000 0.745 94 L CB -1.026 41.039 42.059 0.011 0.000 0.894 94 L HN 0.798 nan 8.230 nan 0.000 0.432 95 V N -2.358 117.624 119.914 0.114 0.000 2.490 95 V HA -0.204 3.912 4.120 -0.006 0.000 0.250 95 V C 2.570 178.801 176.094 0.229 0.000 1.061 95 V CA 1.848 64.271 62.300 0.205 0.000 1.064 95 V CB -0.999 30.982 31.823 0.262 0.000 0.670 95 V HN 0.479 nan 8.190 nan 0.000 0.461 96 R N 0.339 120.950 120.500 0.185 0.000 2.090 96 R HA -0.051 4.286 4.340 -0.006 0.000 0.228 96 R C 2.387 178.723 176.300 0.060 0.000 1.110 96 R CA 1.441 57.570 56.100 0.048 0.000 0.973 96 R CB -0.324 30.148 30.300 0.288 0.000 0.869 96 R HN 0.619 nan 8.270 nan 0.000 0.440 97 E N 1.303 121.621 120.200 0.197 0.000 2.265 97 E HA -0.171 4.175 4.350 -0.006 0.000 0.196 97 E C 1.146 177.767 176.600 0.037 0.000 0.996 97 E CA 1.204 57.708 56.400 0.173 0.000 0.832 97 E CB 0.138 29.929 29.700 0.150 0.000 0.756 97 E HN 0.322 nan 8.360 nan 0.000 0.491 98 E N -0.824 119.390 120.200 0.024 0.000 2.347 98 E HA -0.095 4.252 4.350 -0.006 0.000 0.196 98 E C 1.668 178.233 176.600 -0.057 0.000 1.008 98 E CA 1.144 57.549 56.400 0.007 0.000 0.852 98 E CB 0.383 30.118 29.700 0.059 0.000 0.783 98 E HN 0.383 nan 8.360 nan 0.000 0.505 99 V N -1.928 117.883 119.914 -0.171 0.000 3.539 99 V HA 0.276 4.392 4.120 -0.006 0.000 0.262 99 V C 0.657 176.533 176.094 -0.364 0.000 1.381 99 V CA -0.360 61.759 62.300 -0.301 0.000 1.060 99 V CB -0.126 31.374 31.823 -0.538 0.000 0.842 99 V HN 0.114 nan 8.190 nan 0.000 0.445 100 I N -2.476 117.875 120.570 -0.365 0.000 3.145 100 I HA 0.769 4.935 4.170 -0.006 0.000 0.313 100 I C -1.471 174.445 176.117 -0.334 0.000 1.122 100 I CA -0.809 60.251 61.300 -0.399 0.000 0.987 100 I CB 2.146 39.809 38.000 -0.562 0.000 1.236 100 I HN -0.185 nan 8.210 nan 0.000 0.453 101 D N 1.572 121.770 120.400 -0.338 0.000 2.181 101 D HA 0.590 5.227 4.640 -0.006 0.000 0.248 101 D C -1.361 174.734 176.300 -0.341 0.000 1.020 101 D CA 0.218 54.091 54.000 -0.211 0.000 0.891 101 D CB 1.964 42.688 40.800 -0.126 0.000 1.187 101 D HN 0.313 nan 8.370 nan 0.000 0.443 102 F N 0.305 120.235 119.950 -0.035 0.000 2.551 102 F HA 0.240 4.764 4.527 -0.005 0.000 0.316 102 F C 0.964 176.769 175.800 0.008 0.000 1.089 102 F CA -0.872 57.124 58.000 -0.007 0.000 0.915 102 F CB 1.562 40.558 39.000 -0.006 0.000 1.186 102 F HN 0.139 nan 8.300 nan 0.000 0.456 103 S N 2.323 118.163 115.700 0.234 0.000 2.596 103 S HA 0.284 4.750 4.470 -0.006 0.000 0.260 103 S C 0.022 174.719 174.600 0.162 0.000 1.336 103 S CA -1.018 57.279 58.200 0.162 0.000 0.993 103 S CB 0.465 63.762 63.200 0.162 0.000 0.923 103 S HN 0.404 nan 8.310 nan 0.000 0.567 104 K N 1.420 121.880 120.400 0.101 0.000 2.494 104 K HA 0.173 4.490 4.320 -0.006 0.000 0.273 104 K C -2.475 174.175 176.600 0.083 0.000 0.970 104 K CA -1.430 54.895 56.287 0.063 0.000 0.963 104 K CB -0.821 31.703 32.500 0.041 0.000 0.913 104 K HN 0.480 nan 8.250 nan 0.000 0.502 105 P HA -0.037 nan 4.420 nan 0.000 0.265 105 P C 0.210 177.524 177.300 0.024 0.000 1.193 105 P CA 0.184 63.241 63.100 -0.072 0.000 0.765 105 P CB 0.070 31.672 31.700 -0.164 0.000 0.823 106 F N 0.889 120.893 119.950 0.090 0.000 2.721 106 F HA 0.514 5.038 4.527 -0.005 0.000 0.301 106 F C 0.413 176.289 175.800 0.126 0.000 1.096 106 F CA -0.218 57.853 58.000 0.118 0.000 1.308 106 F CB 0.151 39.254 39.000 0.173 0.000 1.086 106 F HN 0.098 nan 8.300 nan 0.000 0.587 107 M N 0.544 119.926 119.600 -0.364 0.000 2.421 107 M HA 0.513 4.990 4.480 -0.006 0.000 0.287 107 M C -1.471 174.565 176.300 -0.440 0.000 1.183 107 M CA -0.377 54.742 55.300 -0.302 0.000 0.916 107 M CB 2.208 34.643 32.600 -0.275 0.000 1.701 107 M HN -0.106 nan 8.290 nan 0.000 0.470 108 S N 5.093 120.592 115.700 -0.335 0.000 2.509 108 S HA 0.894 5.361 4.470 -0.006 0.000 0.297 108 S C -1.134 173.242 174.600 -0.373 0.000 1.118 108 S CA -0.795 57.206 58.200 -0.331 0.000 1.074 108 S CB 1.409 64.484 63.200 -0.207 0.000 1.038 108 S HN 0.581 nan 8.310 nan 0.000 0.498 109 L N -0.216 120.769 121.223 -0.397 0.000 2.892 109 L HA 1.014 5.350 4.340 -0.006 0.000 0.269 109 L C -0.471 176.223 176.870 -0.294 0.000 1.058 109 L CA -0.746 53.885 54.840 -0.349 0.000 0.923 109 L CB 0.966 42.745 42.059 -0.466 0.000 1.518 109 L HN 0.765 nan 8.230 nan 0.000 0.402 110 G N -0.106 108.549 108.800 -0.242 0.000 2.690 110 G HA2 0.633 4.589 3.960 -0.006 0.000 0.291 110 G HA3 0.633 4.589 3.960 -0.006 0.000 0.291 110 G C -0.975 173.771 174.900 -0.257 0.000 1.403 110 G CA -0.918 44.025 45.100 -0.263 0.000 0.864 110 G HN 0.658 nan 8.290 nan 0.000 0.480 111 I N 1.530 121.880 120.570 -0.368 0.000 2.710 111 I HA 0.257 4.424 4.170 -0.006 0.000 0.286 111 I C 0.855 176.833 176.117 -0.231 0.000 1.181 111 I CA 0.492 61.584 61.300 -0.346 0.000 1.430 111 I CB 0.838 38.471 38.000 -0.611 0.000 1.367 111 I HN 0.575 nan 8.210 nan 0.000 0.577 112 S N 6.231 121.850 115.700 -0.134 0.000 2.651 112 S HA 0.707 5.174 4.470 -0.006 0.000 0.279 112 S C -0.812 173.759 174.600 -0.048 0.000 1.148 112 S CA -0.991 57.164 58.200 -0.075 0.000 0.837 112 S CB 1.865 65.046 63.200 -0.032 0.000 1.138 112 S HN 0.409 nan 8.310 nan 0.000 0.478 113 I N 1.719 122.273 120.570 -0.027 0.000 2.354 113 I HA 0.395 4.561 4.170 -0.006 0.000 0.292 113 I C -0.218 175.909 176.117 0.018 0.000 0.989 113 I CA -0.501 60.783 61.300 -0.027 0.000 1.188 113 I CB 1.674 39.645 38.000 -0.049 0.000 1.342 113 I HN 0.670 nan 8.210 nan 0.000 0.457 114 M N 8.717 128.352 119.600 0.058 0.000 2.180 114 M HA 0.614 5.090 4.480 -0.006 0.000 0.350 114 M C -1.055 175.295 176.300 0.083 0.000 1.125 114 M CA -0.448 54.918 55.300 0.109 0.000 1.031 114 M CB 1.042 33.770 32.600 0.215 0.000 1.623 114 M HN 0.612 nan 8.290 nan 0.000 0.451 115 I N 0.945 121.553 120.570 0.063 0.000 2.957 115 I HA 0.601 4.768 4.170 -0.006 0.000 0.310 115 I C -0.880 175.277 176.117 0.066 0.000 1.063 115 I CA -1.184 60.147 61.300 0.051 0.000 1.033 115 I CB 1.806 39.820 38.000 0.024 0.000 1.230 115 I HN 0.678 nan 8.210 nan 0.000 0.447 116 K N 2.540 122.982 120.400 0.069 0.000 2.270 116 K HA 0.234 4.551 4.320 -0.006 0.000 0.276 116 K C -0.366 176.261 176.600 0.045 0.000 1.023 116 K CA -0.387 55.938 56.287 0.063 0.000 0.955 116 K CB 0.714 33.255 32.500 0.068 0.000 0.975 116 K HN 0.553 nan 8.250 nan 0.000 0.471 117 K N 1.533 121.957 120.400 0.039 0.000 2.484 117 K HA -0.037 4.279 4.320 -0.006 0.000 0.280 117 K C 0.767 177.383 176.600 0.027 0.000 1.013 117 K CA 1.150 57.456 56.287 0.031 0.000 1.029 117 K CB 0.376 32.892 32.500 0.027 0.000 0.902 117 K HN 0.956 nan 8.250 nan 0.000 0.481 118 G N 2.085 110.898 108.800 0.023 0.000 2.213 118 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.226 118 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.226 118 G C 0.210 175.121 174.900 0.019 0.000 0.992 118 G CA -0.090 45.022 45.100 0.019 0.000 0.632 118 G HN 0.579 nan 8.290 nan 0.000 0.511 119 T N 3.530 118.097 114.554 0.022 0.000 2.853 119 T HA 0.431 4.778 4.350 -0.006 0.000 0.298 119 T C -1.860 172.845 174.700 0.009 0.000 0.978 119 T CA 0.111 62.223 62.100 0.019 0.000 1.152 119 T CB 1.388 70.269 68.868 0.023 0.000 0.914 119 T HN 0.105 nan 8.240 nan 0.000 0.539 120 P HA 0.268 nan 4.420 nan 0.000 0.232 120 P C -0.777 176.516 177.300 -0.011 0.000 1.738 120 P CA 0.009 63.109 63.100 -0.001 0.000 0.948 120 P CB -0.291 31.410 31.700 0.002 0.000 1.943 121 I N 1.138 121.699 120.570 -0.015 0.000 2.499 121 I HA 0.206 4.373 4.170 -0.006 0.000 0.288 121 I C 0.834 176.936 176.117 -0.025 0.000 1.048 121 I CA -0.506 60.775 61.300 -0.032 0.000 1.062 121 I CB 2.303 40.272 38.000 -0.052 0.000 1.238 121 I HN 0.059 nan 8.210 nan 0.000 0.426 122 E N 3.091 123.275 120.200 -0.026 0.000 2.601 122 E HA 0.155 4.501 4.350 -0.006 0.000 0.219 122 E C -0.057 176.532 176.600 -0.018 0.000 0.964 122 E CA -0.036 56.354 56.400 -0.017 0.000 1.050 122 E CB 1.061 30.755 29.700 -0.011 0.000 1.068 122 E HN 0.680 nan 8.360 nan 0.000 0.496 123 S N -1.328 114.355 115.700 -0.029 0.000 2.611 123 S HA 0.576 5.042 4.470 -0.006 0.000 0.268 123 S C 0.618 175.198 174.600 -0.032 0.000 1.156 123 S CA -0.364 57.826 58.200 -0.016 0.000 0.817 123 S CB 1.133 64.330 63.200 -0.005 0.000 1.122 123 S HN -0.037 nan 8.310 nan 0.000 0.466 124 A N 0.935 123.769 122.820 0.023 0.000 1.902 124 A HA 0.006 4.323 4.320 -0.006 0.000 0.217 124 A C 1.791 179.372 177.584 -0.005 0.000 1.181 124 A CA 2.098 54.165 52.037 0.051 0.000 0.623 124 A CB -1.404 17.790 19.000 0.323 0.000 0.818 124 A HN 0.900 nan 8.150 nan 0.000 0.443 125 E N 0.648 120.852 120.200 0.006 0.000 2.070 125 E HA -0.200 4.147 4.350 -0.006 0.000 0.197 125 E C 1.590 178.162 176.600 -0.047 0.000 1.004 125 E CA 1.594 57.979 56.400 -0.023 0.000 0.805 125 E CB -0.309 29.377 29.700 -0.023 0.000 0.744 125 E HN 0.573 nan 8.360 nan 0.000 0.451 126 D N -0.083 120.285 120.400 -0.054 0.000 2.123 126 D HA -0.139 4.497 4.640 -0.006 0.000 0.196 126 D C 1.977 178.214 176.300 -0.104 0.000 0.992 126 D CA 0.784 54.747 54.000 -0.063 0.000 0.833 126 D CB -0.193 40.575 40.800 -0.054 0.000 0.954 126 D HN 0.167 nan 8.370 nan 0.000 0.455 127 L N 0.450 121.559 121.223 -0.190 0.000 2.027 127 L HA -0.117 4.220 4.340 -0.006 0.000 0.206 127 L C 2.504 179.210 176.870 -0.275 0.000 1.074 127 L CA 1.085 55.706 54.840 -0.366 0.000 0.745 127 L CB -0.363 41.224 42.059 -0.786 0.000 0.898 127 L HN -0.018 nan 8.230 nan 0.000 0.433 128 A N 1.079 123.790 122.820 -0.183 0.000 1.902 128 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 128 A C 2.134 179.724 177.584 0.010 0.000 1.181 128 A CA 1.937 53.959 52.037 -0.025 0.000 0.623 128 A CB -0.469 18.547 19.000 0.026 0.000 0.818 128 A HN 0.539 nan 8.150 nan 0.000 0.443 129 K N -0.417 119.974 120.400 -0.015 0.000 2.551 129 K HA 0.039 4.356 4.320 -0.006 0.000 0.192 129 K C 0.188 176.787 176.600 -0.002 0.000 1.027 129 K CA 0.563 56.849 56.287 -0.002 0.000 1.059 129 K CB -0.137 32.358 32.500 -0.009 0.000 0.831 129 K HN 0.647 nan 8.250 nan 0.000 0.508 130 Q N -0.909 118.885 119.800 -0.011 0.000 2.615 130 Q HA 0.317 4.653 4.340 -0.006 0.000 0.298 130 Q C 0.085 176.068 176.000 -0.029 0.000 1.023 130 Q CA -0.699 55.098 55.803 -0.011 0.000 0.768 130 Q CB 1.495 30.224 28.738 -0.014 0.000 1.500 130 Q HN 0.049 nan 8.270 nan 0.000 0.441 131 T N -4.610 109.933 114.554 -0.017 0.000 2.993 131 T HA 0.200 4.547 4.350 -0.006 0.000 0.260 131 T C 1.030 175.737 174.700 0.011 0.000 0.939 131 T CA 0.381 62.467 62.100 -0.024 0.000 0.886 131 T CB -0.047 68.847 68.868 0.043 0.000 1.209 131 T HN 0.609 nan 8.240 nan 0.000 0.518 132 E N 1.111 121.321 120.200 0.018 0.000 2.110 132 E HA 0.036 4.383 4.350 -0.006 0.000 0.193 132 E C -0.075 176.554 176.600 0.048 0.000 0.988 132 E CA 0.748 57.167 56.400 0.033 0.000 0.804 132 E CB -0.098 29.617 29.700 0.026 0.000 0.745 132 E HN 0.612 nan 8.360 nan 0.000 0.458 133 I N 1.596 122.190 120.570 0.040 0.000 2.297 133 I HA 0.190 4.356 4.170 -0.006 0.000 0.291 133 I C 0.077 176.245 176.117 0.086 0.000 1.033 133 I CA -0.713 60.628 61.300 0.068 0.000 1.253 133 I CB 1.327 39.354 38.000 0.045 0.000 1.396 133 I HN 0.042 nan 8.210 nan 0.000 0.476 134 A N 7.223 130.130 122.820 0.145 0.000 2.386 134 A HA 0.586 4.902 4.320 -0.006 0.000 0.248 134 A C -0.793 176.842 177.584 0.085 0.000 1.082 134 A CA 0.123 52.270 52.037 0.183 0.000 0.789 134 A CB 0.249 19.473 19.000 0.375 0.000 1.025 134 A HN 0.715 nan 8.150 nan 0.000 0.490 135 Y N -1.859 118.452 120.300 0.020 0.000 2.552 135 Y HA 0.746 5.293 4.550 -0.005 0.000 0.337 135 Y C 0.026 175.891 175.900 -0.059 0.000 1.094 135 Y CA -0.502 57.397 58.100 -0.335 0.000 1.028 135 Y CB 0.776 39.042 38.460 -0.324 0.000 1.321 135 Y HN 1.063 nan 8.280 nan 0.000 0.456 136 G N 0.121 108.932 108.800 0.019 0.000 2.782 136 G HA2 0.707 4.663 3.960 -0.006 0.000 0.304 136 G HA3 0.707 4.663 3.960 -0.006 0.000 0.304 136 G C -1.231 173.761 174.900 0.155 0.000 1.315 136 G CA -0.425 44.774 45.100 0.165 0.000 0.791 136 G HN 1.277 nan 8.290 nan 0.000 0.519 137 T N -2.873 111.865 114.554 0.306 0.000 2.731 137 T HA 0.612 4.958 4.350 -0.006 0.000 0.300 137 T C -1.087 173.888 174.700 0.459 0.000 1.283 137 T CA -0.633 61.510 62.100 0.072 0.000 1.005 137 T CB 1.428 70.414 68.868 0.196 0.000 1.420 137 T HN 1.073 nan 8.240 nan 0.000 0.503 138 L N 1.630 123.037 121.223 0.306 0.000 2.426 138 L HA 0.487 4.823 4.340 -0.006 0.000 0.271 138 L C -0.031 177.032 176.870 0.322 0.000 1.169 138 L CA 0.234 55.325 54.840 0.418 0.000 0.836 138 L CB 0.041 42.287 42.059 0.312 0.000 1.112 138 L HN 0.726 nan 8.230 nan 0.000 0.465 139 D N 1.851 122.428 120.400 0.295 0.000 2.344 139 D HA 0.214 4.851 4.640 -0.006 0.000 0.244 139 D C 0.517 176.906 176.300 0.148 0.000 1.134 139 D CA 0.719 54.815 54.000 0.161 0.000 0.930 139 D CB 1.202 42.090 40.800 0.147 0.000 1.175 139 D HN 0.703 nan 8.370 nan 0.000 0.437 140 S N -0.513 115.238 115.700 0.086 0.000 3.561 140 S HA -0.105 4.361 4.470 -0.006 0.000 0.318 140 S C 0.334 175.033 174.600 0.165 0.000 1.181 140 S CA 0.798 59.066 58.200 0.113 0.000 0.916 140 S CB -1.309 61.973 63.200 0.136 0.000 0.966 140 S HN 0.726 nan 8.310 nan 0.000 0.550 141 G N 0.224 109.097 108.800 0.122 0.000 2.714 141 G HA2 0.612 4.568 3.960 -0.006 0.000 0.292 141 G HA3 0.612 4.568 3.960 -0.006 0.000 0.292 141 G C 0.626 175.554 174.900 0.047 0.000 1.308 141 G CA 0.119 45.266 45.100 0.078 0.000 0.964 141 G HN 0.616 nan 8.290 nan 0.000 0.484 142 S N -0.870 114.833 115.700 0.004 0.000 2.423 142 S HA -0.117 4.349 4.470 -0.006 0.000 0.231 142 S C 2.049 176.662 174.600 0.021 0.000 1.014 142 S CA 1.985 60.191 58.200 0.011 0.000 0.965 142 S CB -0.450 62.736 63.200 -0.023 0.000 0.785 142 S HN 0.472 nan 8.310 nan 0.000 0.495 143 T N 2.347 116.908 114.554 0.013 0.000 2.708 143 T HA -0.058 4.288 4.350 -0.006 0.000 0.266 143 T C 1.753 176.618 174.700 0.275 0.000 1.037 143 T CA 1.615 63.761 62.100 0.076 0.000 1.146 143 T CB -0.308 68.585 68.868 0.042 0.000 0.865 143 T HN 0.552 nan 8.240 nan 0.000 0.435 144 K N 0.815 121.351 120.400 0.227 0.000 2.057 144 K HA -0.192 4.124 4.320 -0.006 0.000 0.207 144 K C 2.343 178.976 176.600 0.057 0.000 1.049 144 K CA 1.709 58.153 56.287 0.261 0.000 0.931 144 K CB -0.080 32.492 32.500 0.120 0.000 0.714 144 K HN 0.227 nan 8.250 nan 0.000 0.440 145 E N 0.157 120.351 120.200 -0.011 0.000 2.110 145 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 145 E C 1.689 178.194 176.600 -0.159 0.000 0.988 145 E CA 1.219 57.544 56.400 -0.125 0.000 0.804 145 E CB -0.392 29.275 29.700 -0.055 0.000 0.745 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 F N -0.220 119.598 119.950 -0.220 0.000 2.095 146 F HA -0.191 4.331 4.527 -0.008 0.000 0.298 146 F C 1.526 177.073 175.800 -0.422 0.000 1.104 146 F CA 1.678 59.470 58.000 -0.347 0.000 1.232 146 F CB -0.329 38.386 39.000 -0.476 0.000 0.987 146 F HN 0.064 nan 8.300 nan 0.000 0.475 147 F N 0.407 120.291 119.950 -0.110 0.000 2.163 147 F HA -0.006 4.517 4.527 -0.007 0.000 0.297 147 F C 2.706 178.105 175.800 -0.668 0.000 1.094 147 F CA 1.569 59.481 58.000 -0.147 0.000 1.290 147 F CB -0.941 38.266 39.000 0.345 0.000 1.017 147 F HN -0.153 nan 8.300 nan 0.000 0.483 148 R N 0.432 120.253 120.500 -1.131 0.000 2.105 148 R HA -0.155 4.181 4.340 -0.006 0.000 0.239 148 R C 1.927 177.734 176.300 -0.822 0.000 1.135 148 R CA 1.394 56.391 56.100 -1.839 0.000 0.967 148 R CB -0.023 29.490 30.300 -1.312 0.000 0.861 148 R HN 0.044 nan 8.270 nan 0.000 0.442 149 R N 0.274 120.450 120.500 -0.540 0.000 2.280 149 R HA 0.126 4.463 4.340 -0.006 0.000 0.195 149 R C 0.713 176.821 176.300 -0.321 0.000 0.935 149 R CA 0.162 56.053 56.100 -0.348 0.000 1.033 149 R CB -0.244 29.889 30.300 -0.279 0.000 0.964 149 R HN 0.059 nan 8.270 nan 0.000 0.489 150 S N 1.335 116.790 115.700 -0.408 0.000 2.549 150 S HA 0.071 4.538 4.470 -0.006 0.000 0.283 150 S C 0.868 175.383 174.600 -0.142 0.000 1.320 150 S CA -0.102 57.881 58.200 -0.361 0.000 1.058 150 S CB 0.588 63.516 63.200 -0.455 0.000 0.882 150 S HN -0.017 nan 8.310 nan 0.000 0.498 151 K N 3.619 123.954 120.400 -0.108 0.000 2.358 151 K HA 0.305 4.621 4.320 -0.006 0.000 0.200 151 K C 0.058 176.639 176.600 -0.032 0.000 1.030 151 K CA 0.061 56.319 56.287 -0.047 0.000 1.097 151 K CB 0.055 32.526 32.500 -0.047 0.000 0.862 151 K HN 0.616 nan 8.250 nan 0.000 0.534 152 I N 1.467 122.013 120.570 -0.039 0.000 2.471 152 I HA -0.003 4.164 4.170 -0.006 0.000 0.286 152 I C 1.652 177.721 176.117 -0.081 0.000 1.079 152 I CA -0.287 60.968 61.300 -0.075 0.000 1.398 152 I CB 1.389 39.320 38.000 -0.114 0.000 1.403 152 I HN 0.014 nan 8.210 nan 0.000 0.530 153 A N 6.393 129.163 122.820 -0.082 0.000 1.884 153 A HA -0.198 4.119 4.320 -0.006 0.000 0.219 153 A C 2.274 179.839 177.584 -0.032 0.000 1.197 153 A CA 2.321 54.336 52.037 -0.037 0.000 0.637 153 A CB -0.783 18.194 19.000 -0.038 0.000 0.827 153 A HN 0.692 nan 8.150 nan 0.000 0.450 154 V N -1.152 118.666 119.914 -0.159 0.000 2.287 154 V HA -0.269 3.848 4.120 -0.006 0.000 0.248 154 V C 2.329 178.476 176.094 0.087 0.000 1.053 154 V CA 2.537 64.760 62.300 -0.127 0.000 1.027 154 V CB -0.778 30.862 31.823 -0.306 0.000 0.646 154 V HN 0.642 nan 8.190 nan 0.000 0.447 155 Y N 0.739 121.161 120.300 0.203 0.000 2.286 155 Y HA 0.033 4.581 4.550 -0.002 0.000 0.293 155 Y C 2.559 178.693 175.900 0.391 0.000 1.124 155 Y CA 1.030 59.347 58.100 0.362 0.000 1.178 155 Y CB -0.948 37.605 38.460 0.156 0.000 1.010 155 Y HN 0.381 nan 8.280 nan 0.000 0.536 156 E N 0.484 120.892 120.200 0.347 0.000 2.085 156 E HA -0.255 4.092 4.350 -0.006 0.000 0.194 156 E C 2.145 178.953 176.600 0.346 0.000 0.994 156 E CA 1.502 58.094 56.400 0.320 0.000 0.801 156 E CB -0.094 29.712 29.700 0.176 0.000 0.743 156 E HN 0.370 nan 8.360 nan 0.000 0.453 157 K N 0.433 120.993 120.400 0.267 0.000 2.057 157 K HA -0.130 4.186 4.320 -0.006 0.000 0.206 157 K C 2.104 178.899 176.600 0.325 0.000 1.050 157 K CA 1.185 57.614 56.287 0.235 0.000 0.935 157 K CB 0.030 32.626 32.500 0.160 0.000 0.715 157 K HN 0.056 nan 8.250 nan 0.000 0.439 158 M N -0.351 119.501 119.600 0.420 0.000 2.117 158 M HA -0.191 4.286 4.480 -0.006 0.000 0.262 158 M C 2.072 178.671 176.300 0.498 0.000 1.065 158 M CA 1.578 57.187 55.300 0.515 0.000 1.114 158 M CB -0.472 32.409 32.600 0.468 0.000 1.361 158 M HN 0.414 nan 8.290 nan 0.000 0.408 159 W N 0.428 121.940 121.300 0.353 0.000 2.335 159 W HA -0.248 4.407 4.660 -0.007 0.000 0.311 159 W C 2.507 179.153 176.519 0.212 0.000 1.213 159 W CA 1.765 59.289 57.345 0.298 0.000 1.274 159 W CB -0.385 29.262 29.460 0.312 0.000 1.148 159 W HN 0.238 nan 8.180 nan 0.000 0.498 160 S N -0.107 115.658 115.700 0.109 0.000 2.359 160 S HA -0.329 4.137 4.470 -0.006 0.000 0.224 160 S C 1.797 176.312 174.600 -0.141 0.000 1.035 160 S CA 1.816 59.968 58.200 -0.080 0.000 1.018 160 S CB -1.226 62.016 63.200 0.070 0.000 0.876 160 S HN 0.463 nan 8.310 nan 0.000 0.448 161 Y N 1.505 121.740 120.300 -0.109 0.000 2.070 161 Y HA -0.164 4.383 4.550 -0.005 0.000 0.280 161 Y C 2.290 177.983 175.900 -0.344 0.000 1.148 161 Y CA 2.358 60.343 58.100 -0.193 0.000 1.125 161 Y CB -0.535 37.825 38.460 -0.166 0.000 0.975 161 Y HN 0.275 nan 8.280 nan 0.000 0.492 162 M N 0.229 119.572 119.600 -0.429 0.000 2.117 162 M HA -0.212 4.264 4.480 -0.006 0.000 0.262 162 M C 2.385 178.265 176.300 -0.701 0.000 1.065 162 M CA 2.045 56.947 55.300 -0.664 0.000 1.114 162 M CB -0.407 32.010 32.600 -0.305 0.000 1.361 162 M HN 0.221 nan 8.290 nan 0.000 0.408 163 K N -0.092 119.871 120.400 -0.729 0.000 2.113 163 K HA -0.136 4.181 4.320 -0.006 0.000 0.208 163 K C 1.179 177.557 176.600 -0.370 0.000 1.047 163 K CA 1.588 57.475 56.287 -0.667 0.000 0.928 163 K CB 0.074 31.908 32.500 -1.110 0.000 0.716 163 K HN 0.171 nan 8.250 nan 0.000 0.446 164 S N -0.329 115.114 115.700 -0.428 0.000 2.559 164 S HA 0.293 4.759 4.470 -0.006 0.000 0.226 164 S C -0.243 174.130 174.600 -0.378 0.000 1.000 164 S CA -0.210 57.801 58.200 -0.315 0.000 0.948 164 S CB 1.036 64.092 63.200 -0.240 0.000 0.870 164 S HN 0.425 nan 8.310 nan 0.000 0.497 165 A N 1.841 124.308 122.820 -0.589 0.000 2.477 165 A HA 0.518 4.834 4.320 -0.006 0.000 0.246 165 A C 0.127 177.502 177.584 -0.348 0.000 1.078 165 A CA 0.162 51.829 52.037 -0.617 0.000 0.770 165 A CB 0.208 18.640 19.000 -0.946 0.000 1.011 165 A HN 0.301 nan 8.150 nan 0.000 0.494 166 E N 1.824 121.879 120.200 -0.242 0.000 2.292 166 E HA 0.635 4.981 4.350 -0.006 0.000 0.272 166 E C -2.446 174.086 176.600 -0.114 0.000 0.881 166 E CA -1.335 54.974 56.400 -0.151 0.000 0.754 166 E CB 1.044 30.678 29.700 -0.111 0.000 1.201 166 E HN 0.604 nan 8.360 nan 0.000 0.425 167 P HA 0.159 nan 4.420 nan 0.000 0.274 167 P C -0.719 176.508 177.300 -0.121 0.000 1.260 167 P CA -0.628 62.418 63.100 -0.089 0.000 0.793 167 P CB 0.489 32.145 31.700 -0.073 0.000 1.048 168 S N -0.435 115.213 115.700 -0.087 0.000 2.573 168 S HA 0.015 4.482 4.470 -0.006 0.000 0.297 168 S C 0.988 175.497 174.600 -0.151 0.000 1.280 168 S CA -0.197 57.947 58.200 -0.094 0.000 1.061 168 S CB -0.173 63.059 63.200 0.053 0.000 0.812 168 S HN 0.327 nan 8.310 nan 0.000 0.500 169 V N 3.150 122.868 119.914 -0.327 0.000 3.647 169 V HA 0.454 4.571 4.120 -0.006 0.000 0.279 169 V C -0.131 175.911 176.094 -0.087 0.000 1.314 169 V CA -0.243 61.956 62.300 -0.170 0.000 1.125 169 V CB -1.059 30.646 31.823 -0.195 0.000 0.907 169 V HN 0.606 nan 8.190 nan 0.000 0.434 170 F N 2.491 122.541 119.950 0.167 0.000 2.411 170 F HA 0.665 5.188 4.527 -0.007 0.000 0.350 170 F C 0.946 176.866 175.800 0.199 0.000 1.114 170 F CA -0.504 57.627 58.000 0.219 0.000 1.135 170 F CB 1.348 40.447 39.000 0.166 0.000 1.120 170 F HN 0.124 nan 8.300 nan 0.000 0.495 171 T N -1.021 113.811 114.554 0.463 0.000 2.945 171 T HA 0.384 4.730 4.350 -0.006 0.000 0.286 171 T C 0.674 175.539 174.700 0.274 0.000 1.025 171 T CA -0.926 61.349 62.100 0.292 0.000 1.039 171 T CB 1.757 70.764 68.868 0.232 0.000 1.068 171 T HN 0.736 nan 8.240 nan 0.000 0.497 172 K N 0.239 120.749 120.400 0.183 0.000 2.314 172 K HA 0.174 4.491 4.320 -0.006 0.000 0.198 172 K C 0.709 177.417 176.600 0.181 0.000 1.045 172 K CA 0.152 56.539 56.287 0.167 0.000 0.988 172 K CB -0.069 32.499 32.500 0.114 0.000 0.783 172 K HN 0.755 nan 8.250 nan 0.000 0.484 173 T N -3.080 111.579 114.554 0.175 0.000 2.896 173 T HA 0.237 4.584 4.350 -0.006 0.000 0.297 173 T C 0.721 175.550 174.700 0.216 0.000 1.108 173 T CA -0.780 61.433 62.100 0.188 0.000 1.004 173 T CB 1.828 70.769 68.868 0.122 0.000 1.159 173 T HN -0.070 nan 8.240 nan 0.000 0.499 174 T N 1.471 116.189 114.554 0.274 0.000 2.720 174 T HA -0.065 4.281 4.350 -0.006 0.000 0.268 174 T C 2.420 177.187 174.700 0.111 0.000 1.037 174 T CA 1.754 64.043 62.100 0.315 0.000 1.144 174 T CB -0.846 68.231 68.868 0.349 0.000 0.864 174 T HN 0.866 nan 8.240 nan 0.000 0.444 175 A N 2.096 124.977 122.820 0.101 0.000 1.917 175 A HA -0.224 4.093 4.320 -0.006 0.000 0.219 175 A C 2.097 179.658 177.584 -0.038 0.000 1.182 175 A CA 2.039 54.103 52.037 0.045 0.000 0.633 175 A CB -0.760 18.278 19.000 0.063 0.000 0.819 175 A HN 0.376 nan 8.150 nan 0.000 0.448 176 D N -0.516 119.857 120.400 -0.044 0.000 2.117 176 D HA -0.071 4.565 4.640 -0.006 0.000 0.197 176 D C 2.087 178.241 176.300 -0.244 0.000 0.987 176 D CA 1.471 55.414 54.000 -0.095 0.000 0.829 176 D CB -0.738 40.040 40.800 -0.038 0.000 0.961 176 D HN 0.445 nan 8.370 nan 0.000 0.460 177 G N 0.546 109.061 108.800 -0.475 0.000 2.404 177 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.215 177 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.215 177 G C 1.874 176.343 174.900 -0.719 0.000 1.174 177 G CA 0.686 45.090 45.100 -1.160 0.000 0.780 177 G HN 0.226 nan 8.290 nan 0.000 0.537 178 V N 1.682 121.333 119.914 -0.439 0.000 2.295 178 V HA -0.156 3.961 4.120 -0.006 0.000 0.246 178 V C 3.363 179.421 176.094 -0.059 0.000 1.049 178 V CA 2.098 64.331 62.300 -0.113 0.000 1.024 178 V CB -0.938 30.886 31.823 0.003 0.000 0.648 178 V HN 0.470 nan 8.190 nan 0.000 0.447 179 A N -0.143 122.629 122.820 -0.081 0.000 1.940 179 A HA -0.298 4.019 4.320 -0.006 0.000 0.219 179 A C 2.392 179.936 177.584 -0.066 0.000 1.176 179 A CA 2.297 54.301 52.037 -0.055 0.000 0.631 179 A CB -0.594 18.372 19.000 -0.057 0.000 0.814 179 A HN 0.513 nan 8.150 nan 0.000 0.446 180 R N -0.561 119.860 120.500 -0.132 0.000 2.075 180 R HA -0.070 4.266 4.340 -0.006 0.000 0.232 180 R C 1.957 178.274 176.300 0.028 0.000 1.126 180 R CA 1.572 57.559 56.100 -0.189 0.000 0.963 180 R CB -0.421 29.558 30.300 -0.535 0.000 0.858 180 R HN 0.290 nan 8.270 nan 0.000 0.435 181 V N 1.137 121.184 119.914 0.221 0.000 2.255 181 V HA -0.294 3.822 4.120 -0.006 0.000 0.247 181 V C 2.404 178.585 176.094 0.144 0.000 1.051 181 V CA 2.181 64.661 62.300 0.300 0.000 1.018 181 V CB -0.514 31.451 31.823 0.237 0.000 0.641 181 V HN 0.400 nan 8.190 nan 0.000 0.445 182 R N -0.263 120.283 120.500 0.077 0.000 2.120 182 R HA -0.126 4.211 4.340 -0.006 0.000 0.234 182 R C 2.258 178.579 176.300 0.035 0.000 1.123 182 R CA 1.278 57.406 56.100 0.048 0.000 0.975 182 R CB -0.221 30.095 30.300 0.026 0.000 0.866 182 R HN 0.475 nan 8.270 nan 0.000 0.446 183 K N -0.461 119.951 120.400 0.020 0.000 2.400 183 K HA 0.101 4.418 4.320 -0.006 0.000 0.194 183 K C 1.010 177.620 176.600 0.017 0.000 1.033 183 K CA 0.409 56.699 56.287 0.005 0.000 1.021 183 K CB 0.604 33.090 32.500 -0.023 0.000 0.808 183 K HN -0.045 nan 8.250 nan 0.000 0.505 184 S N 0.847 116.575 115.700 0.047 0.000 2.597 184 S HA 0.108 4.574 4.470 -0.006 0.000 0.224 184 S C -0.241 174.404 174.600 0.075 0.000 0.955 184 S CA -0.085 58.154 58.200 0.066 0.000 0.933 184 S CB 0.079 63.353 63.200 0.124 0.000 0.788 184 S HN 0.218 nan 8.310 nan 0.000 0.488 185 K N 0.436 120.872 120.400 0.059 0.000 3.069 185 K HA -0.224 4.093 4.320 -0.006 0.000 0.267 185 K C 0.822 177.457 176.600 0.059 0.000 1.082 185 K CA 0.331 56.647 56.287 0.049 0.000 0.782 185 K CB -2.186 30.336 32.500 0.037 0.000 1.230 185 K HN 0.622 nan 8.250 nan 0.000 0.488 186 G N -0.041 108.806 108.800 0.078 0.000 2.176 186 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.253 186 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.253 186 G C 0.521 175.474 174.900 0.090 0.000 0.979 186 G CA 0.491 45.637 45.100 0.076 0.000 0.641 186 G HN 0.200 nan 8.290 nan 0.000 0.530 187 K N -0.727 119.744 120.400 0.118 0.000 2.417 187 K HA 0.399 4.715 4.320 -0.006 0.000 0.196 187 K C -0.136 176.605 176.600 0.236 0.000 1.023 187 K CA -0.130 56.237 56.287 0.134 0.000 1.122 187 K CB 0.234 32.799 32.500 0.109 0.000 0.850 187 K HN 0.487 nan 8.250 nan 0.000 0.521 188 F N 0.536 120.527 119.950 0.068 0.000 2.573 188 F HA 0.506 5.030 4.527 -0.004 0.000 0.316 188 F C -1.357 174.520 175.800 0.130 0.000 1.148 188 F CA -1.229 56.830 58.000 0.099 0.000 0.940 188 F CB 1.424 40.469 39.000 0.075 0.000 1.214 188 F HN -0.102 nan 8.300 nan 0.000 0.448 189 A N 5.052 127.564 122.820 -0.514 0.000 2.356 189 A HA 0.796 5.113 4.320 -0.006 0.000 0.323 189 A C -2.189 175.060 177.584 -0.557 0.000 1.119 189 A CA -0.509 51.329 52.037 -0.331 0.000 0.790 189 A CB 1.026 19.928 19.000 -0.163 0.000 1.273 189 A HN 0.680 nan 8.150 nan 0.000 0.452 190 F N 1.590 121.340 119.950 -0.332 0.000 2.493 190 F HA 0.605 5.129 4.527 -0.005 0.000 0.329 190 F C -0.976 174.805 175.800 -0.032 0.000 1.126 190 F CA -1.170 56.728 58.000 -0.171 0.000 0.937 190 F CB 1.495 40.548 39.000 0.088 0.000 1.146 190 F HN 0.418 nan 8.300 nan 0.000 0.442 191 L N 7.695 128.643 121.223 -0.458 0.000 2.260 191 L HA 0.577 4.913 4.340 -0.006 0.000 0.289 191 L C -0.502 176.066 176.870 -0.503 0.000 1.057 191 L CA -0.328 54.328 54.840 -0.308 0.000 0.811 191 L CB 0.693 42.689 42.059 -0.105 0.000 1.184 191 L HN 0.660 nan 8.230 nan 0.000 0.429 192 L N 0.042 121.100 121.223 -0.274 0.000 2.630 192 L HA 0.624 4.960 4.340 -0.006 0.000 0.258 192 L C -0.922 175.913 176.870 -0.057 0.000 1.072 192 L CA -1.093 53.635 54.840 -0.187 0.000 0.885 192 L CB 1.920 43.941 42.059 -0.062 0.000 1.502 192 L HN 0.334 nan 8.230 nan 0.000 0.406 193 E N 0.592 120.790 120.200 -0.003 0.000 2.392 193 E HA 0.103 4.449 4.350 -0.006 0.000 0.264 193 E C 0.909 177.552 176.600 0.071 0.000 1.024 193 E CA 0.431 56.832 56.400 0.002 0.000 0.903 193 E CB 1.323 31.054 29.700 0.051 0.000 0.963 193 E HN 0.745 nan 8.360 nan 0.000 0.432 194 S N 1.662 117.369 115.700 0.011 0.000 2.387 194 S HA -0.278 4.188 4.470 -0.006 0.000 0.230 194 S C 1.996 176.692 174.600 0.160 0.000 1.035 194 S CA 1.866 60.097 58.200 0.052 0.000 1.014 194 S CB -0.946 62.243 63.200 -0.019 0.000 0.836 194 S HN 0.753 nan 8.310 nan 0.000 0.466 195 T N 0.845 115.506 114.554 0.178 0.000 2.635 195 T HA -0.139 4.207 4.350 -0.006 0.000 0.267 195 T C 1.755 176.833 174.700 0.630 0.000 1.040 195 T CA 1.759 64.083 62.100 0.374 0.000 1.156 195 T CB -0.670 68.468 68.868 0.449 0.000 0.863 195 T HN 0.294 nan 8.240 nan 0.000 0.430 196 M N 1.874 121.771 119.600 0.495 0.000 2.175 196 M HA 0.086 4.563 4.480 -0.006 0.000 0.264 196 M C 2.345 178.872 176.300 0.378 0.000 1.063 196 M CA 1.025 56.589 55.300 0.440 0.000 1.119 196 M CB -0.956 31.871 32.600 0.377 0.000 1.377 196 M HN 0.218 nan 8.290 nan 0.000 0.415 197 N N 0.576 119.460 118.700 0.306 0.000 2.043 197 N HA -0.184 4.552 4.740 -0.006 0.000 0.193 197 N C 1.537 177.196 175.510 0.247 0.000 1.037 197 N CA 1.657 54.852 53.050 0.242 0.000 0.851 197 N CB -0.087 38.505 38.487 0.176 0.000 1.027 197 N HN 0.477 nan 8.380 nan 0.000 0.422 198 E N -1.274 119.117 120.200 0.318 0.000 2.153 198 E HA -0.207 4.140 4.350 -0.006 0.000 0.194 198 E C 1.679 178.507 176.600 0.379 0.000 0.988 198 E CA 0.824 57.444 56.400 0.366 0.000 0.811 198 E CB -0.220 29.741 29.700 0.435 0.000 0.746 198 E HN 0.487 nan 8.360 nan 0.000 0.466 199 Y N 1.274 121.710 120.300 0.226 0.000 2.163 199 Y HA -0.198 4.348 4.550 -0.006 0.000 0.288 199 Y C 1.921 177.766 175.900 -0.092 0.000 1.136 199 Y CA 1.226 59.195 58.100 -0.219 0.000 1.147 199 Y CB -0.034 38.036 38.460 -0.650 0.000 0.987 199 Y HN -0.048 nan 8.280 nan 0.000 0.509 200 I N 0.809 121.318 120.570 -0.102 0.000 2.315 200 I HA -0.251 3.916 4.170 -0.006 0.000 0.248 200 I C 2.353 178.396 176.117 -0.123 0.000 1.117 200 I CA 1.604 62.807 61.300 -0.163 0.000 1.404 200 I CB -1.375 36.659 38.000 0.058 0.000 1.071 200 I HN 0.393 nan 8.210 nan 0.000 0.419 201 E N 0.530 120.724 120.200 -0.011 0.000 2.219 201 E HA -0.239 4.107 4.350 -0.006 0.000 0.198 201 E C 1.698 178.292 176.600 -0.010 0.000 0.998 201 E CA 1.072 57.487 56.400 0.025 0.000 0.818 201 E CB 0.226 29.986 29.700 0.100 0.000 0.741 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 Q N -0.125 119.626 119.800 -0.083 0.000 2.319 202 Q HA 0.084 4.420 4.340 -0.006 0.000 0.202 202 Q C -0.146 175.750 176.000 -0.172 0.000 0.896 202 Q CA 0.256 56.013 55.803 -0.077 0.000 0.942 202 Q CB 0.713 29.424 28.738 -0.047 0.000 1.083 202 Q HN 0.026 nan 8.270 nan 0.000 0.510 203 R N 1.009 121.357 120.500 -0.252 0.000 2.532 203 R HA 0.369 4.705 4.340 -0.006 0.000 0.295 203 R C 0.100 176.331 176.300 -0.114 0.000 0.968 203 R CA -0.539 55.420 56.100 -0.235 0.000 0.916 203 R CB 1.173 31.248 30.300 -0.374 0.000 1.124 203 R HN -0.040 nan 8.270 nan 0.000 0.463 204 K N 2.543 122.900 120.400 -0.071 0.000 2.469 204 K HA 0.040 4.357 4.320 -0.006 0.000 0.274 204 K C -1.478 175.102 176.600 -0.034 0.000 0.983 204 K CA -1.015 55.250 56.287 -0.036 0.000 0.974 204 K CB 0.323 32.811 32.500 -0.020 0.000 0.913 204 K HN 0.251 nan 8.250 nan 0.000 0.493 205 P HA 0.109 nan 4.420 nan 0.000 0.253 205 P C -0.658 176.639 177.300 -0.005 0.000 1.281 205 P CA -0.047 63.048 63.100 -0.007 0.000 0.792 205 P CB -0.166 31.534 31.700 0.000 0.000 1.193 206 c N 0.273 118.865 118.600 -0.014 0.000 4.365 206 c HA -0.124 4.442 4.570 -0.006 0.000 0.299 206 c C 1.178 175.273 174.090 0.009 0.000 1.409 206 c CA 0.943 57.270 56.329 -0.005 0.000 2.007 206 c CB -2.913 39.597 42.510 -0.000 0.000 1.264 206 c HN 0.503 nan 8.230 nan 0.000 0.777 207 D N -0.190 120.217 120.400 0.012 0.000 2.398 207 D HA 0.157 4.794 4.640 -0.006 0.000 0.210 207 D C 0.620 176.940 176.300 0.033 0.000 1.094 207 D CA 0.873 54.886 54.000 0.022 0.000 0.839 207 D CB -0.010 40.803 40.800 0.022 0.000 0.963 207 D HN 0.705 nan 8.370 nan 0.000 0.506 208 T N -1.651 112.924 114.554 0.035 0.000 2.942 208 T HA 0.728 5.074 4.350 -0.006 0.000 0.289 208 T C 0.078 174.810 174.700 0.052 0.000 1.044 208 T CA -0.977 61.154 62.100 0.052 0.000 1.023 208 T CB 2.173 71.081 68.868 0.068 0.000 1.123 208 T HN 0.228 nan 8.240 nan 0.000 0.512 209 M N -0.444 119.192 119.600 0.061 0.000 2.520 209 M HA 0.575 5.051 4.480 -0.006 0.000 0.280 209 M C -1.267 175.073 176.300 0.066 0.000 1.232 209 M CA -1.130 54.207 55.300 0.061 0.000 0.892 209 M CB 2.313 34.941 32.600 0.047 0.000 1.728 209 M HN 0.564 nan 8.290 nan 0.000 0.475 210 K N 2.330 122.772 120.400 0.071 0.000 2.276 210 K HA 0.566 4.882 4.320 -0.006 0.000 0.283 210 K C -1.008 175.615 176.600 0.037 0.000 1.044 210 K CA -0.403 55.921 56.287 0.061 0.000 0.944 210 K CB 0.989 33.532 32.500 0.072 0.000 1.012 210 K HN 0.677 nan 8.250 nan 0.000 0.472 211 V N 0.381 120.308 119.914 0.022 0.000 2.864 211 V HA 0.860 4.976 4.120 -0.006 0.000 0.314 211 V C 0.149 176.242 176.094 -0.001 0.000 1.073 211 V CA -0.011 62.294 62.300 0.009 0.000 0.956 211 V CB 0.894 32.719 31.823 0.003 0.000 1.023 211 V HN 1.063 nan 8.190 nan 0.000 0.435 212 G N 1.745 110.544 108.800 -0.002 0.000 2.796 212 G HA2 0.313 4.269 3.960 -0.006 0.000 0.226 212 G HA3 0.313 4.269 3.960 -0.006 0.000 0.226 212 G C 0.252 175.148 174.900 -0.007 0.000 1.381 212 G CA -0.018 45.080 45.100 -0.004 0.000 0.867 212 G HN 2.113 nan 8.290 nan 0.000 0.552 213 G N -0.557 108.238 108.800 -0.008 0.000 2.588 213 G HA2 0.511 4.468 3.960 -0.006 0.000 0.281 213 G HA3 0.511 4.468 3.960 -0.006 0.000 0.281 213 G C 0.153 175.032 174.900 -0.034 0.000 1.236 213 G CA -0.092 44.997 45.100 -0.018 0.000 0.969 213 G HN 0.850 nan 8.290 nan 0.000 0.504 214 N N -0.740 117.924 118.700 -0.059 0.000 2.508 214 N HA 0.109 4.845 4.740 -0.006 0.000 0.264 214 N C 1.160 176.598 175.510 -0.121 0.000 1.216 214 N CA -0.629 52.357 53.050 -0.107 0.000 0.943 214 N CB 1.521 39.928 38.487 -0.134 0.000 1.113 214 N HN 0.128 nan 8.380 nan 0.000 0.447 215 L N 0.618 121.710 121.223 -0.219 0.000 2.217 215 L HA -0.005 4.332 4.340 -0.006 0.000 0.211 215 L C 0.743 177.424 176.870 -0.314 0.000 1.107 215 L CA 1.444 56.118 54.840 -0.277 0.000 0.783 215 L CB -0.653 41.035 42.059 -0.618 0.000 0.919 215 L HN 0.694 nan 8.230 nan 0.000 0.442 216 D N -3.935 116.226 120.400 -0.398 0.000 2.752 216 D HA 0.385 5.021 4.640 -0.006 0.000 0.313 216 D C -0.885 175.274 176.300 -0.236 0.000 1.225 216 D CA -0.694 53.129 54.000 -0.295 0.000 0.976 216 D CB 1.184 41.731 40.800 -0.422 0.000 1.443 216 D HN -0.258 nan 8.370 nan 0.000 0.515 217 S N -0.950 114.638 115.700 -0.186 0.000 2.672 217 S HA 0.642 5.108 4.470 -0.006 0.000 0.291 217 S C -0.637 173.849 174.600 -0.189 0.000 1.145 217 S CA -0.913 57.180 58.200 -0.178 0.000 1.013 217 S CB 1.201 64.324 63.200 -0.129 0.000 1.017 217 S HN 0.630 nan 8.310 nan 0.000 0.487 218 K N 1.043 121.300 120.400 -0.239 0.000 2.308 218 K HA 0.859 5.175 4.320 -0.006 0.000 0.268 218 K C -0.561 175.841 176.600 -0.330 0.000 0.992 218 K CA -1.281 54.855 56.287 -0.253 0.000 0.836 218 K CB 0.869 33.221 32.500 -0.247 0.000 1.507 218 K HN 0.601 nan 8.250 nan 0.000 0.394 219 G N -0.131 108.453 108.800 -0.360 0.000 2.690 219 G HA2 0.551 4.508 3.960 -0.006 0.000 0.293 219 G HA3 0.551 4.508 3.960 -0.006 0.000 0.293 219 G C -1.926 172.717 174.900 -0.428 0.000 1.399 219 G CA -0.580 44.255 45.100 -0.441 0.000 0.890 219 G HN 0.277 nan 8.290 nan 0.000 0.485 220 Y N -0.112 119.892 120.300 -0.494 0.000 2.310 220 Y HA 0.668 5.215 4.550 -0.005 0.000 0.326 220 Y C 0.958 176.539 175.900 -0.532 0.000 1.151 220 Y CA -0.882 56.877 58.100 -0.569 0.000 1.195 220 Y CB 1.935 39.837 38.460 -0.929 0.000 1.210 220 Y HN 0.684 nan 8.280 nan 0.000 0.483 221 G N 0.810 109.674 108.800 0.106 0.000 2.563 221 G HA2 0.529 4.485 3.960 -0.006 0.000 0.302 221 G HA3 0.529 4.485 3.960 -0.006 0.000 0.302 221 G C -1.655 173.640 174.900 0.657 0.000 1.301 221 G CA -0.843 44.492 45.100 0.391 0.000 0.965 221 G HN 0.431 nan 8.290 nan 0.000 0.480 222 V N 0.998 121.244 119.914 0.553 0.000 2.508 222 V HA 0.505 4.621 4.120 -0.006 0.000 0.281 222 V C 0.843 177.016 176.094 0.131 0.000 1.041 222 V CA -0.060 62.407 62.300 0.278 0.000 1.016 222 V CB 0.684 32.570 31.823 0.105 0.000 0.984 222 V HN 0.998 nan 8.190 nan 0.000 0.478 223 A N 4.589 127.393 122.820 -0.026 0.000 2.320 223 A HA 0.935 5.252 4.320 -0.006 0.000 0.334 223 A C 0.174 177.617 177.584 -0.235 0.000 1.147 223 A CA -0.286 51.565 52.037 -0.311 0.000 0.820 223 A CB 1.425 20.060 19.000 -0.608 0.000 1.218 223 A HN 0.927 nan 8.150 nan 0.000 0.482 224 T N -0.905 113.490 114.554 -0.265 0.000 2.896 224 T HA 0.715 5.062 4.350 -0.006 0.000 0.297 224 T C -3.250 171.312 174.700 -0.229 0.000 1.108 224 T CA -2.074 59.911 62.100 -0.192 0.000 1.004 224 T CB 1.500 70.292 68.868 -0.127 0.000 1.159 224 T HN 0.279 nan 8.240 nan 0.000 0.499 225 P HA 0.210 nan 4.420 nan 0.000 0.268 225 P C -0.266 176.938 177.300 -0.161 0.000 1.204 225 P CA -0.348 62.641 63.100 -0.185 0.000 0.768 225 P CB 0.315 31.934 31.700 -0.136 0.000 0.842 226 K N 2.680 122.975 120.400 -0.175 0.000 2.543 226 K HA 0.072 4.388 4.320 -0.006 0.000 0.279 226 K C 1.342 177.886 176.600 -0.093 0.000 1.001 226 K CA 1.497 57.703 56.287 -0.134 0.000 1.088 226 K CB -0.722 31.700 32.500 -0.131 0.000 0.863 226 K HN 0.779 nan 8.250 nan 0.000 0.488 227 G N 2.167 110.923 108.800 -0.073 0.000 2.189 227 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.267 227 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.267 227 G C 0.136 175.006 174.900 -0.051 0.000 0.975 227 G CA 0.563 45.631 45.100 -0.053 0.000 0.644 227 G HN 0.772 nan 8.290 nan 0.000 0.537 228 S N 0.231 115.893 115.700 -0.064 0.000 2.552 228 S HA 0.508 4.975 4.470 -0.006 0.000 0.289 228 S C 1.929 176.504 174.600 -0.043 0.000 1.304 228 S CA 0.663 58.830 58.200 -0.056 0.000 1.063 228 S CB 0.968 64.126 63.200 -0.070 0.000 0.848 228 S HN 1.693 nan 8.310 nan 0.000 0.499 229 A N 5.531 128.330 122.820 -0.034 0.000 1.933 229 A HA -0.040 4.276 4.320 -0.006 0.000 0.218 229 A C 2.057 179.624 177.584 -0.027 0.000 1.175 229 A CA 1.108 53.129 52.037 -0.026 0.000 0.628 229 A CB -0.702 18.286 19.000 -0.021 0.000 0.814 229 A HN 0.793 nan 8.150 nan 0.000 0.444 230 L N 0.272 121.476 121.223 -0.033 0.000 2.187 230 L HA -0.129 4.207 4.340 -0.006 0.000 0.213 230 L C 2.438 179.287 176.870 -0.036 0.000 1.100 230 L CA 1.836 56.655 54.840 -0.035 0.000 0.765 230 L CB -1.689 40.345 42.059 -0.042 0.000 0.904 230 L HN 0.402 nan 8.230 nan 0.000 0.437 231 G N -0.629 108.147 108.800 -0.039 0.000 2.476 231 G HA2 -0.391 3.565 3.960 -0.006 0.000 0.218 231 G HA3 -0.391 3.565 3.960 -0.006 0.000 0.218 231 G C 1.533 176.422 174.900 -0.019 0.000 1.164 231 G CA 0.953 46.032 45.100 -0.035 0.000 0.768 231 G HN 0.550 nan 8.290 nan 0.000 0.560 232 N N 0.706 119.395 118.700 -0.017 0.000 2.028 232 N HA -0.109 4.627 4.740 -0.006 0.000 0.194 232 N C 2.626 178.132 175.510 -0.008 0.000 1.050 232 N CA 1.301 54.346 53.050 -0.009 0.000 0.848 232 N CB -0.209 38.273 38.487 -0.009 0.000 1.038 232 N HN 0.251 nan 8.380 nan 0.000 0.423 233 A N 0.850 123.663 122.820 -0.012 0.000 1.917 233 A HA -0.112 4.204 4.320 -0.006 0.000 0.219 233 A C 2.429 180.004 177.584 -0.015 0.000 1.182 233 A CA 1.442 53.473 52.037 -0.010 0.000 0.633 233 A CB -0.879 18.113 19.000 -0.013 0.000 0.819 233 A HN 0.267 nan 8.150 nan 0.000 0.448 234 V N 0.684 120.584 119.914 -0.023 0.000 2.343 234 V HA -0.266 3.850 4.120 -0.006 0.000 0.247 234 V C 2.458 178.545 176.094 -0.011 0.000 1.051 234 V CA 2.359 64.640 62.300 -0.031 0.000 1.036 234 V CB -1.058 30.741 31.823 -0.039 0.000 0.654 234 V HN 0.776 nan 8.190 nan 0.000 0.451 235 N N 0.284 118.987 118.700 0.004 0.000 2.120 235 N HA -0.151 4.586 4.740 -0.006 0.000 0.188 235 N C 1.665 177.183 175.510 0.012 0.000 1.024 235 N CA 1.701 54.765 53.050 0.023 0.000 0.852 235 N CB -0.302 38.201 38.487 0.026 0.000 1.003 235 N HN 0.449 nan 8.380 nan 0.000 0.424 236 L N -0.324 120.901 121.223 0.003 0.000 2.093 236 L HA -0.053 4.283 4.340 -0.006 0.000 0.208 236 L C 2.474 179.335 176.870 -0.014 0.000 1.085 236 L CA 1.071 55.911 54.840 0.000 0.000 0.755 236 L CB -0.684 41.377 42.059 0.004 0.000 0.904 236 L HN 0.228 nan 8.230 nan 0.000 0.435 237 A N 0.006 122.810 122.820 -0.026 0.000 1.865 237 A HA -0.181 4.136 4.320 -0.006 0.000 0.217 237 A C 2.357 179.879 177.584 -0.104 0.000 1.191 237 A CA 2.055 54.047 52.037 -0.075 0.000 0.623 237 A CB -0.935 18.022 19.000 -0.072 0.000 0.826 237 A HN 0.179 nan 8.150 nan 0.000 0.444 238 V N 0.180 120.066 119.914 -0.048 0.000 2.287 238 V HA -0.279 3.837 4.120 -0.006 0.000 0.248 238 V C 2.596 178.693 176.094 0.006 0.000 1.053 238 V CA 2.017 64.314 62.300 -0.006 0.000 1.027 238 V CB -0.811 31.059 31.823 0.080 0.000 0.646 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.159 121.069 121.223 0.008 0.000 2.012 239 L HA -0.265 4.072 4.340 -0.006 0.000 0.210 239 L C 2.608 179.471 176.870 -0.012 0.000 1.073 239 L CA 2.294 57.139 54.840 0.008 0.000 0.748 239 L CB -0.661 41.403 42.059 0.009 0.000 0.891 239 L HN 0.355 nan 8.230 nan 0.000 0.431 240 K N 0.682 121.059 120.400 -0.039 0.000 2.026 240 K HA -0.175 4.142 4.320 -0.006 0.000 0.208 240 K C 2.155 178.704 176.600 -0.085 0.000 1.048 240 K CA 1.289 57.544 56.287 -0.054 0.000 0.929 240 K CB -0.110 32.355 32.500 -0.060 0.000 0.713 240 K HN 0.204 nan 8.250 nan 0.000 0.439 241 L N 1.090 122.225 121.223 -0.147 0.000 2.131 241 L HA -0.192 4.145 4.340 -0.006 0.000 0.210 241 L C 2.535 179.382 176.870 -0.038 0.000 1.092 241 L CA 1.380 56.136 54.840 -0.141 0.000 0.759 241 L CB -0.674 41.273 42.059 -0.185 0.000 0.903 241 L HN 0.457 nan 8.230 nan 0.000 0.435 242 N N 0.290 118.987 118.700 -0.004 0.000 2.062 242 N HA -0.213 4.523 4.740 -0.006 0.000 0.191 242 N C 1.695 177.216 175.510 0.019 0.000 1.042 242 N CA 1.404 54.473 53.050 0.032 0.000 0.845 242 N CB 0.088 38.604 38.487 0.048 0.000 1.024 242 N HN 0.380 nan 8.380 nan 0.000 0.424 243 E N 0.228 120.433 120.200 0.008 0.000 2.204 243 E HA -0.159 4.188 4.350 -0.006 0.000 0.195 243 E C 1.587 178.193 176.600 0.011 0.000 0.990 243 E CA 0.724 57.130 56.400 0.009 0.000 0.821 243 E CB 0.036 29.739 29.700 0.006 0.000 0.750 243 E HN 0.497 nan 8.360 nan 0.000 0.477 244 Q N -0.633 119.170 119.800 0.005 0.000 2.444 244 Q HA 0.035 4.371 4.340 -0.006 0.000 0.206 244 Q C 0.926 176.940 176.000 0.022 0.000 0.948 244 Q CA 0.416 56.228 55.803 0.014 0.000 0.946 244 Q CB 0.627 29.370 28.738 0.010 0.000 1.027 244 Q HN 0.416 nan 8.270 nan 0.000 0.513 245 G N 0.894 109.708 108.800 0.025 0.000 2.162 245 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.260 245 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.260 245 G C 0.557 175.486 174.900 0.049 0.000 0.976 245 G CA 0.319 45.442 45.100 0.038 0.000 0.655 245 G HN 0.409 nan 8.290 nan 0.000 0.533 246 L N 0.147 121.392 121.223 0.037 0.000 2.017 246 L HA 0.027 4.363 4.340 -0.006 0.000 0.208 246 L C 2.861 179.770 176.870 0.064 0.000 1.073 246 L CA 2.593 57.455 54.840 0.036 0.000 0.745 246 L CB -0.661 41.392 42.059 -0.010 0.000 0.894 246 L HN 0.483 nan 8.230 nan 0.000 0.432 247 L N -0.404 120.869 121.223 0.084 0.000 2.083 247 L HA -0.233 4.104 4.340 -0.006 0.000 0.209 247 L C 2.315 179.323 176.870 0.229 0.000 1.083 247 L CA 1.209 56.158 54.840 0.182 0.000 0.752 247 L CB -0.828 41.375 42.059 0.241 0.000 0.899 247 L HN 0.253 nan 8.230 nan 0.000 0.433 248 D N 0.344 120.833 120.400 0.147 0.000 2.117 248 D HA -0.191 4.446 4.640 -0.006 0.000 0.197 248 D C 2.142 178.537 176.300 0.158 0.000 0.987 248 D CA 1.210 55.288 54.000 0.130 0.000 0.829 248 D CB -0.021 40.828 40.800 0.081 0.000 0.961 248 D HN 0.222 nan 8.370 nan 0.000 0.460 249 K N 0.368 120.850 120.400 0.136 0.000 2.057 249 K HA -0.053 4.264 4.320 -0.006 0.000 0.207 249 K C 2.259 178.976 176.600 0.194 0.000 1.049 249 K CA 0.627 56.994 56.287 0.134 0.000 0.931 249 K CB -0.085 32.471 32.500 0.093 0.000 0.714 249 K HN 0.074 nan 8.250 nan 0.000 0.440 250 L N 0.656 122.020 121.223 0.234 0.000 2.046 250 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 250 L C 2.525 179.810 176.870 0.691 0.000 1.077 250 L CA 1.222 56.291 54.840 0.383 0.000 0.747 250 L CB -0.427 41.667 42.059 0.058 0.000 0.896 250 L HN 0.170 nan 8.230 nan 0.000 0.432 251 K N 0.922 121.672 120.400 0.584 0.000 2.032 251 K HA -0.182 4.135 4.320 -0.006 0.000 0.209 251 K C 1.667 178.516 176.600 0.415 0.000 1.048 251 K CA 1.869 58.365 56.287 0.349 0.000 0.927 251 K CB -0.215 32.286 32.500 0.003 0.000 0.712 251 K HN 0.325 nan 8.250 nan 0.000 0.441 252 N N -0.097 118.818 118.700 0.358 0.000 2.120 252 N HA -0.173 4.563 4.740 -0.006 0.000 0.188 252 N C 1.660 177.332 175.510 0.270 0.000 1.024 252 N CA 1.208 54.483 53.050 0.374 0.000 0.852 252 N CB -0.134 38.504 38.487 0.251 0.000 1.003 252 N HN 0.213 nan 8.380 nan 0.000 0.424 253 K N 0.389 120.888 120.400 0.166 0.000 2.032 253 K HA -0.164 4.153 4.320 -0.006 0.000 0.209 253 K C 1.201 177.679 176.600 -0.204 0.000 1.048 253 K CA 1.435 57.656 56.287 -0.109 0.000 0.927 253 K CB -0.087 32.248 32.500 -0.275 0.000 0.712 253 K HN 0.296 nan 8.250 nan 0.000 0.441 254 W N -1.151 120.330 121.300 0.302 0.000 2.812 254 W HA 0.101 4.757 4.660 -0.006 0.000 0.263 254 W C 1.880 178.450 176.519 0.085 0.000 1.284 254 W CA -0.614 56.845 57.345 0.189 0.000 1.430 254 W CB 0.131 29.711 29.460 0.200 0.000 1.088 254 W HN 0.174 nan 8.180 nan 0.000 0.623 255 W N -2.192 119.127 121.300 0.031 0.000 2.780 255 W HA -0.011 4.645 4.660 -0.006 0.000 0.272 255 W C 1.408 177.716 176.519 -0.352 0.000 1.116 255 W CA 0.775 57.947 57.345 -0.288 0.000 1.600 255 W CB -0.577 28.288 29.460 -0.991 0.000 1.086 255 W HN -0.126 nan 8.180 nan 0.000 0.584 256 Y N 0.149 120.670 120.300 0.367 0.000 2.559 256 Y HA 0.028 4.575 4.550 -0.006 0.000 0.279 256 Y C 2.008 177.975 175.900 0.112 0.000 1.117 256 Y CA 0.173 58.396 58.100 0.205 0.000 1.263 256 Y CB -1.028 37.537 38.460 0.175 0.000 1.230 256 Y HN -0.247 nan 8.280 nan 0.000 0.528 257 D N 1.147 121.675 120.400 0.214 0.000 2.104 257 D HA -0.154 4.483 4.640 -0.006 0.000 0.194 257 D C 1.159 177.492 176.300 0.055 0.000 0.994 257 D CA 1.592 55.653 54.000 0.102 0.000 0.830 257 D CB -0.281 40.539 40.800 0.033 0.000 0.959 257 D HN 0.311 nan 8.370 nan 0.000 0.452 258 K N 0.780 121.196 120.400 0.028 0.000 2.522 258 K HA 0.225 4.542 4.320 -0.006 0.000 0.194 258 K C 1.022 177.642 176.600 0.033 0.000 1.026 258 K CA -0.143 56.150 56.287 0.011 0.000 1.119 258 K CB 0.316 32.805 32.500 -0.017 0.000 0.856 258 K HN -0.001 nan 8.250 nan 0.000 0.513 259 G N 1.604 110.448 108.800 0.073 0.000 2.464 259 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.231 259 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.231 259 G C -0.030 174.893 174.900 0.038 0.000 1.267 259 G CA -0.142 45.003 45.100 0.076 0.000 0.863 259 G HN 0.378 nan 8.290 nan 0.000 0.559 260 E N -0.069 120.139 120.200 0.014 0.000 2.641 260 E HA 0.160 4.506 4.350 -0.006 0.000 0.224 260 E C 0.054 176.658 176.600 0.007 0.000 0.951 260 E CA -0.301 56.100 56.400 0.002 0.000 1.102 260 E CB 0.670 30.357 29.700 -0.021 0.000 1.091 260 E HN 0.437 nan 8.360 nan 0.000 0.507 261 c N 0.000 118.612 118.600 0.020 0.000 2.653 261 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 261 c CA 0.000 56.342 56.329 0.022 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568