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 1m5b_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 0.018 0.000 0.988 4 K CA 0.000 56.291 56.287 0.007 0.000 0.838 4 K CB 0.000 32.512 32.500 0.020 0.000 1.064 5 T N 2.132 116.699 114.554 0.023 0.000 2.799 5 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 5 T C -0.260 174.451 174.700 0.018 0.000 0.947 5 T CA -0.196 61.933 62.100 0.047 0.000 1.141 5 T CB 1.188 70.077 68.868 0.035 0.000 0.891 5 T HN -0.004 nan 8.240 nan 0.000 0.533 6 V N 5.294 125.220 119.914 0.020 0.000 2.479 6 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 6 V C 0.543 176.642 176.094 0.008 0.000 1.031 6 V CA -0.435 61.809 62.300 -0.093 0.000 1.038 6 V CB 0.792 32.367 31.823 -0.413 0.000 0.981 6 V HN 0.645 nan 8.190 nan 0.000 0.478 7 V N 6.849 126.746 119.914 -0.030 0.000 2.408 7 V HA 0.197 4.317 4.120 -0.000 0.000 0.267 7 V C 0.178 176.267 176.094 -0.009 0.000 1.047 7 V CA -0.222 62.079 62.300 0.000 0.000 0.937 7 V CB 1.342 33.155 31.823 -0.017 0.000 0.999 7 V HN 0.617 nan 8.190 nan 0.000 0.472 8 V N 4.509 124.447 119.914 0.039 0.000 2.394 8 V HA 0.359 4.478 4.120 -0.000 0.000 0.282 8 V C 0.445 176.525 176.094 -0.023 0.000 1.031 8 V CA -0.223 62.086 62.300 0.015 0.000 0.881 8 V CB 1.726 33.599 31.823 0.084 0.000 0.982 8 V HN 0.898 nan 8.190 nan 0.000 0.451 9 T N 3.733 118.255 114.554 -0.054 0.000 2.837 9 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 9 T C -0.262 174.379 174.700 -0.098 0.000 0.984 9 T CA 0.030 62.085 62.100 -0.075 0.000 1.049 9 T CB 1.330 70.155 68.868 -0.072 0.000 0.947 9 T HN 0.922 nan 8.240 nan 0.000 0.472 10 T N 3.431 117.905 114.554 -0.133 0.000 2.754 10 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 10 T C -1.675 172.904 174.700 -0.201 0.000 1.205 10 T CA -0.678 61.325 62.100 -0.161 0.000 1.009 10 T CB 1.203 69.974 68.868 -0.162 0.000 1.368 10 T HN 0.673 nan 8.240 nan 0.000 0.509 11 I N 1.641 122.076 120.570 -0.226 0.000 2.608 11 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 11 I C -0.964 175.049 176.117 -0.173 0.000 1.049 11 I CA -1.292 59.859 61.300 -0.249 0.000 1.063 11 I CB 1.605 39.342 38.000 -0.439 0.000 1.248 11 I HN 0.578 nan 8.210 nan 0.000 0.424 12 L N 6.358 127.502 121.223 -0.132 0.000 2.462 12 L HA 0.249 4.588 4.340 -0.000 0.000 0.283 12 L C -0.654 176.198 176.870 -0.031 0.000 1.166 12 L CA 0.361 55.158 54.840 -0.071 0.000 0.964 12 L CB -0.244 41.790 42.059 -0.042 0.000 1.294 12 L HN 0.502 nan 8.230 nan 0.000 0.449 13 E N 1.845 122.043 120.200 -0.003 0.000 2.281 13 E HA 0.273 4.622 4.350 -0.000 0.000 0.266 13 E C -0.985 175.645 176.600 0.050 0.000 0.893 13 E CA -0.365 56.075 56.400 0.067 0.000 0.798 13 E CB 1.433 31.208 29.700 0.125 0.000 1.245 13 E HN 0.319 nan 8.360 nan 0.000 0.410 14 S N 5.654 121.341 115.700 -0.021 0.000 2.564 14 S HA 0.233 4.703 4.470 -0.000 0.000 0.278 14 S C -1.823 172.441 174.600 -0.560 0.000 1.333 14 S CA -0.810 57.273 58.200 -0.196 0.000 1.048 14 S CB 0.925 64.100 63.200 -0.041 0.000 0.900 14 S HN 0.523 nan 8.310 nan 0.000 0.505 15 P HA 0.171 nan 4.420 nan 0.000 0.263 15 P C 0.019 176.831 177.300 -0.813 0.000 1.448 15 P CA -0.001 62.550 63.100 -0.915 0.000 0.983 15 P CB 0.007 31.023 31.700 -1.140 0.000 1.481 16 Y N 0.303 120.365 120.300 -0.397 0.000 2.133 16 Y HA -0.029 4.521 4.550 -0.000 0.000 0.287 16 Y C 1.447 177.193 175.900 -0.257 0.000 1.134 16 Y CA 1.146 59.107 58.100 -0.232 0.000 1.133 16 Y CB -0.335 38.054 38.460 -0.118 0.000 0.987 16 Y HN -0.244 nan 8.280 nan 0.000 0.502 17 V N 1.201 121.072 119.914 -0.071 0.000 2.612 17 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 17 V C -0.655 175.397 176.094 -0.070 0.000 1.059 17 V CA -0.910 61.329 62.300 -0.102 0.000 0.886 17 V CB 1.725 33.477 31.823 -0.119 0.000 1.007 17 V HN 0.079 nan 8.190 nan 0.000 0.426 18 M N 4.650 124.231 119.600 -0.032 0.000 2.550 18 M HA 0.649 5.129 4.480 -0.000 0.000 0.292 18 M C -0.998 175.366 176.300 0.107 0.000 1.221 18 M CA -0.805 54.509 55.300 0.023 0.000 0.873 18 M CB 2.465 35.062 32.600 -0.006 0.000 1.727 18 M HN 0.328 nan 8.290 nan 0.000 0.459 19 M N 1.903 121.548 119.600 0.074 0.000 2.200 19 M HA 0.311 4.791 4.480 -0.000 0.000 0.355 19 M C -0.199 176.146 176.300 0.075 0.000 1.283 19 M CA 0.174 55.474 55.300 0.001 0.000 1.124 19 M CB -0.024 32.484 32.600 -0.153 0.000 1.625 19 M HN 0.531 nan 8.290 nan 0.000 0.463 20 K N 1.923 122.372 120.400 0.082 0.000 2.355 20 K HA 0.003 4.323 4.320 -0.000 0.000 0.270 20 K C 1.173 177.868 176.600 0.159 0.000 1.003 20 K CA -0.125 56.233 56.287 0.118 0.000 0.957 20 K CB 0.970 33.525 32.500 0.090 0.000 0.939 20 K HN 0.560 nan 8.250 nan 0.000 0.482 21 K N 1.487 121.954 120.400 0.111 0.000 2.113 21 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 21 K C 0.784 177.399 176.600 0.025 0.000 1.047 21 K CA 1.908 58.245 56.287 0.083 0.000 0.928 21 K CB -0.099 32.434 32.500 0.055 0.000 0.716 21 K HN 0.551 nan 8.250 nan 0.000 0.446 22 N N 0.919 119.621 118.700 0.003 0.000 2.321 22 N HA -0.034 4.706 4.740 -0.000 0.000 0.242 22 N C 0.737 176.181 175.510 -0.111 0.000 1.141 22 N CA -0.006 53.001 53.050 -0.072 0.000 0.864 22 N CB -0.275 38.190 38.487 -0.037 0.000 1.100 22 N HN 0.568 nan 8.380 nan 0.000 0.510 23 H N 0.242 119.281 119.070 -0.053 0.000 2.457 23 H HA 0.040 4.596 4.556 -0.000 0.000 0.297 23 H C 1.062 176.336 175.328 -0.089 0.000 1.092 23 H CA 1.328 57.316 56.048 -0.099 0.000 1.309 23 H CB 0.047 29.718 29.762 -0.151 0.000 1.382 23 H HN 0.095 nan 8.280 nan 0.000 0.535 24 E N 0.265 120.052 120.200 -0.688 0.000 2.265 24 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 24 E C 1.129 177.639 176.600 -0.151 0.000 0.996 24 E CA 0.784 56.965 56.400 -0.366 0.000 0.832 24 E CB -0.008 29.470 29.700 -0.369 0.000 0.756 24 E HN 0.610 nan 8.360 nan 0.000 0.491 25 M N 0.042 119.564 119.600 -0.130 0.000 2.383 25 M HA 0.230 4.710 4.480 -0.000 0.000 0.247 25 M C 0.541 176.813 176.300 -0.047 0.000 1.117 25 M CA 0.034 55.291 55.300 -0.072 0.000 0.995 25 M CB 0.008 32.569 32.600 -0.064 0.000 1.480 25 M HN -0.096 nan 8.290 nan 0.000 0.485 26 L N -0.376 120.820 121.223 -0.044 0.000 2.304 26 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 26 L C -0.028 176.823 176.870 -0.033 0.000 1.010 26 L CA -0.714 54.107 54.840 -0.032 0.000 0.813 26 L CB 1.768 43.809 42.059 -0.029 0.000 1.315 26 L HN 0.039 nan 8.230 nan 0.000 0.445 27 E N -0.638 119.542 120.200 -0.033 0.000 2.312 27 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 27 E C 0.056 176.636 176.600 -0.034 0.000 0.894 27 E CA -0.111 56.271 56.400 -0.030 0.000 0.773 27 E CB 2.094 31.782 29.700 -0.020 0.000 1.241 27 E HN 0.758 nan 8.360 nan 0.000 0.432 28 G N 2.638 111.425 108.800 -0.021 0.000 2.634 28 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.309 28 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.309 28 G C 0.700 175.620 174.900 0.034 0.000 1.265 28 G CA 0.608 45.712 45.100 0.006 0.000 0.998 28 G HN 0.642 nan 8.290 nan 0.000 0.551 29 N N 1.734 120.460 118.700 0.045 0.000 2.364 29 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 29 N C 1.875 177.452 175.510 0.112 0.000 1.022 29 N CA 1.528 54.657 53.050 0.131 0.000 0.883 29 N CB -0.241 38.246 38.487 -0.000 0.000 0.965 29 N HN 0.628 nan 8.380 nan 0.000 0.438 30 E N 0.654 120.865 120.200 0.018 0.000 2.418 30 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 30 E C 1.523 178.092 176.600 -0.052 0.000 1.026 30 E CA 0.244 56.648 56.400 0.007 0.000 0.862 30 E CB -0.124 29.575 29.700 -0.002 0.000 0.799 30 E HN 0.441 nan 8.360 nan 0.000 0.518 31 R N -0.249 120.126 120.500 -0.209 0.000 2.235 31 R HA -0.011 4.328 4.340 -0.000 0.000 0.213 31 R C 0.195 176.194 176.300 -0.501 0.000 1.059 31 R CA 0.641 56.495 56.100 -0.411 0.000 0.997 31 R CB 0.083 29.942 30.300 -0.734 0.000 0.884 31 R HN 0.144 nan 8.270 nan 0.000 0.462 32 Y N 0.273 120.591 120.300 0.029 0.000 2.549 32 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 32 Y C 0.059 175.978 175.900 0.031 0.000 1.053 32 Y CA -1.445 56.660 58.100 0.009 0.000 1.105 32 Y CB 1.323 39.775 38.460 -0.012 0.000 1.258 32 Y HN -0.023 nan 8.280 nan 0.000 0.478 33 E N -0.079 120.224 120.200 0.172 0.000 2.413 33 E HA 0.826 5.176 4.350 -0.000 0.000 0.277 33 E C -0.755 175.726 176.600 -0.199 0.000 0.958 33 E CA -1.250 55.211 56.400 0.101 0.000 0.779 33 E CB 2.628 32.464 29.700 0.227 0.000 1.278 33 E HN 0.946 nan 8.360 nan 0.000 0.456 34 G N 0.081 108.538 108.800 -0.571 0.000 2.351 34 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.353 34 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.353 34 G C -0.572 173.659 174.900 -1.114 0.000 1.358 34 G CA -0.328 43.904 45.100 -1.447 0.000 0.995 34 G HN 0.618 nan 8.290 nan 0.000 0.611 35 Y N -0.068 119.389 120.300 -1.404 0.000 2.081 35 Y HA -0.181 4.368 4.550 -0.000 0.000 0.280 35 Y C 2.971 178.794 175.900 -0.129 0.000 1.163 35 Y CA 3.187 60.983 58.100 -0.507 0.000 1.135 35 Y CB -0.451 37.897 38.460 -0.187 0.000 0.970 35 Y HN 0.557 nan 8.280 nan 0.000 0.498 36 C N -1.041 118.382 119.300 0.206 0.000 2.448 36 C HA -0.043 4.416 4.460 -0.000 0.000 0.280 36 C C 2.760 177.730 174.990 -0.033 0.000 1.398 36 C CA 0.728 59.810 59.018 0.107 0.000 1.774 36 C CB -1.139 26.688 27.740 0.144 0.000 1.888 36 C HN 0.511 nan 8.230 nan 0.000 0.519 37 V N 1.109 120.996 119.914 -0.045 0.000 2.307 37 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 37 V C 2.107 178.221 176.094 0.033 0.000 1.045 37 V CA 2.112 64.422 62.300 0.016 0.000 1.024 37 V CB -0.604 31.247 31.823 0.048 0.000 0.651 37 V HN 0.435 nan 8.190 nan 0.000 0.449 38 D N -0.034 120.383 120.400 0.028 0.000 2.117 38 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 38 D C 1.941 178.209 176.300 -0.054 0.000 0.987 38 D CA 1.076 55.107 54.000 0.052 0.000 0.829 38 D CB -0.296 40.594 40.800 0.150 0.000 0.961 38 D HN 0.320 nan 8.370 nan 0.000 0.460 39 L N 0.921 122.050 121.223 -0.157 0.000 2.046 39 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 39 L C 2.101 178.854 176.870 -0.196 0.000 1.077 39 L CA 1.690 56.395 54.840 -0.224 0.000 0.747 39 L CB -0.846 41.001 42.059 -0.353 0.000 0.896 39 L HN -0.025 nan 8.230 nan 0.000 0.432 40 A N -0.406 122.301 122.820 -0.188 0.000 1.908 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 40 A C 2.467 179.794 177.584 -0.428 0.000 1.181 40 A CA 1.981 53.839 52.037 -0.298 0.000 0.627 40 A CB -1.222 17.629 19.000 -0.249 0.000 0.818 40 A HN 0.581 nan 8.150 nan 0.000 0.445 41 A N -0.652 122.057 122.820 -0.185 0.000 1.902 41 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 41 A C 2.001 179.513 177.584 -0.121 0.000 1.181 41 A CA 1.750 53.752 52.037 -0.058 0.000 0.623 41 A CB -0.407 18.649 19.000 0.094 0.000 0.818 41 A HN 0.475 nan 8.150 nan 0.000 0.443 42 E N -0.050 120.093 120.200 -0.096 0.000 2.047 42 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 42 E C 2.040 178.621 176.600 -0.032 0.000 0.987 42 E CA 1.048 57.432 56.400 -0.026 0.000 0.799 42 E CB -0.413 29.291 29.700 0.007 0.000 0.752 42 E HN 0.718 nan 8.360 nan 0.000 0.449 43 I N 1.161 121.648 120.570 -0.137 0.000 2.208 43 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 43 I C 2.501 178.395 176.117 -0.371 0.000 1.097 43 I CA 1.197 62.404 61.300 -0.154 0.000 1.363 43 I CB -0.372 37.550 38.000 -0.129 0.000 1.051 43 I HN 0.006 nan 8.210 nan 0.000 0.413 44 A N 0.841 123.267 122.820 -0.655 0.000 1.902 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 44 A C 2.312 179.483 177.584 -0.689 0.000 1.181 44 A CA 1.656 52.956 52.037 -1.228 0.000 0.623 44 A CB -0.441 18.016 19.000 -0.905 0.000 0.818 44 A HN 0.332 nan 8.150 nan 0.000 0.443 45 K N -1.154 119.030 120.400 -0.361 0.000 2.057 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 45 K C 1.967 178.388 176.600 -0.298 0.000 1.049 45 K CA 1.446 57.568 56.287 -0.276 0.000 0.931 45 K CB -0.309 32.040 32.500 -0.252 0.000 0.714 45 K HN 0.591 nan 8.250 nan 0.000 0.440 46 H N -0.780 118.179 119.070 -0.185 0.000 2.470 46 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 46 H C 1.719 176.985 175.328 -0.103 0.000 1.033 46 H CA 0.900 56.877 56.048 -0.118 0.000 1.331 46 H CB 0.205 29.911 29.762 -0.093 0.000 1.414 46 H HN 0.236 nan 8.280 nan 0.000 0.545 47 C N -0.343 118.918 119.300 -0.066 0.000 2.799 47 C HA 0.292 4.752 4.460 -0.000 0.000 0.267 47 C C 1.471 176.470 174.990 0.015 0.000 1.257 47 C CA 0.474 59.500 59.018 0.013 0.000 1.702 47 C CB -0.364 27.457 27.740 0.136 0.000 1.934 47 C HN 0.755 nan 8.230 nan 0.000 0.594 48 G N 2.059 110.785 108.800 -0.123 0.000 2.324 48 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.292 48 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.292 48 G C -0.427 174.519 174.900 0.076 0.000 1.079 48 G CA 0.504 45.577 45.100 -0.046 0.000 1.026 48 G HN 0.811 nan 8.290 nan 0.000 0.506 49 F N -1.740 118.237 119.950 0.045 0.000 2.613 49 F HA 0.875 5.402 4.527 -0.000 0.000 0.310 49 F C -0.384 175.496 175.800 0.134 0.000 1.085 49 F CA -2.576 55.463 58.000 0.066 0.000 0.945 49 F CB 1.144 40.175 39.000 0.050 0.000 1.298 49 F HN -0.057 nan 8.300 nan 0.000 0.455 50 K N 2.098 122.758 120.400 0.434 0.000 2.118 50 K HA 0.413 4.733 4.320 -0.000 0.000 0.264 50 K C -1.135 175.766 176.600 0.503 0.000 1.000 50 K CA -0.334 56.155 56.287 0.335 0.000 0.929 50 K CB 1.537 34.124 32.500 0.145 0.000 1.021 50 K HN 0.920 nan 8.250 nan 0.000 0.463 51 Y N -1.929 118.500 120.300 0.216 0.000 2.625 51 Y HA 0.564 5.113 4.550 -0.000 0.000 0.338 51 Y C -1.016 174.946 175.900 0.103 0.000 1.123 51 Y CA -1.390 56.822 58.100 0.187 0.000 1.046 51 Y CB 1.494 40.139 38.460 0.308 0.000 1.299 51 Y HN 0.425 nan 8.280 nan 0.000 0.464 52 K N 2.943 123.411 120.400 0.113 0.000 2.545 52 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 52 K C -1.829 174.841 176.600 0.118 0.000 0.948 52 K CA -0.549 55.752 56.287 0.024 0.000 0.827 52 K CB 1.180 33.691 32.500 0.017 0.000 1.128 52 K HN 0.909 nan 8.250 nan 0.000 0.429 53 L N 3.414 124.712 121.223 0.124 0.000 2.410 53 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 53 L C -0.154 176.707 176.870 -0.014 0.000 1.152 53 L CA 0.098 54.977 54.840 0.066 0.000 0.855 53 L CB 1.288 43.357 42.059 0.016 0.000 1.129 53 L HN 0.689 nan 8.230 nan 0.000 0.463 54 T N 3.652 118.162 114.554 -0.072 0.000 2.916 54 T HA 0.474 4.824 4.350 -0.000 0.000 0.298 54 T C -0.297 174.323 174.700 -0.133 0.000 1.031 54 T CA -0.538 61.521 62.100 -0.069 0.000 0.993 54 T CB 1.869 70.722 68.868 -0.025 0.000 1.045 54 T HN 0.152 nan 8.240 nan 0.000 0.454 55 I N 2.882 123.374 120.570 -0.129 0.000 2.371 55 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 55 I C 0.992 177.056 176.117 -0.088 0.000 1.028 55 I CA -0.758 60.458 61.300 -0.139 0.000 1.345 55 I CB 0.918 38.851 38.000 -0.112 0.000 1.407 55 I HN 0.422 nan 8.210 nan 0.000 0.501 56 V N 7.945 127.797 119.914 -0.103 0.000 2.625 56 V HA -0.028 4.091 4.120 -0.000 0.000 0.305 56 V C 1.667 177.732 176.094 -0.049 0.000 1.055 56 V CA 1.051 63.306 62.300 -0.075 0.000 1.209 56 V CB 0.826 32.588 31.823 -0.101 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.220 114.005 108.800 -0.024 0.000 2.491 57 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 57 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 57 G C 0.904 175.800 174.900 -0.007 0.000 1.180 57 G CA 1.002 46.096 45.100 -0.011 0.000 0.774 57 G HN 1.043 nan 8.290 nan 0.000 0.562 58 D N -0.400 119.999 120.400 -0.002 0.000 2.340 58 D HA 0.222 4.861 4.640 -0.000 0.000 0.220 58 D C 1.686 177.984 176.300 -0.002 0.000 1.039 58 D CA 0.572 54.576 54.000 0.006 0.000 0.866 58 D CB -0.721 40.092 40.800 0.022 0.000 0.913 58 D HN 0.589 nan 8.370 nan 0.000 0.523 59 G N 0.289 109.071 108.800 -0.030 0.000 2.225 59 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 59 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 59 G C 0.037 174.901 174.900 -0.061 0.000 1.024 59 G CA 0.571 45.639 45.100 -0.054 0.000 0.784 59 G HN 0.506 nan 8.290 nan 0.000 0.507 60 K N -1.845 118.526 120.400 -0.048 0.000 2.238 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 60 K C 0.625 177.186 176.600 -0.065 0.000 0.987 60 K CA -1.096 55.194 56.287 0.006 0.000 0.857 60 K CB 1.133 33.682 32.500 0.081 0.000 1.154 60 K HN -0.010 nan 8.250 nan 0.000 0.439 61 Y N 0.408 120.738 120.300 0.049 0.000 2.176 61 Y HA 0.091 4.641 4.550 -0.000 0.000 0.291 61 Y C 1.098 177.050 175.900 0.087 0.000 1.122 61 Y CA 1.119 59.246 58.100 0.045 0.000 1.128 61 Y CB 0.514 38.998 38.460 0.039 0.000 1.005 61 Y HN 0.786 nan 8.280 nan 0.000 0.509 62 G N -0.738 108.236 108.800 0.290 0.000 2.177 62 G HA2 0.487 4.447 3.960 -0.000 0.000 0.202 62 G HA3 0.487 4.447 3.960 -0.000 0.000 0.202 62 G C -1.738 173.381 174.900 0.365 0.000 1.581 62 G CA -0.469 44.816 45.100 0.310 0.000 0.983 62 G HN 0.433 nan 8.290 nan 0.000 0.689 63 A N 2.302 125.308 122.820 0.310 0.000 2.587 63 A HA 0.939 5.258 4.320 -0.000 0.000 0.293 63 A C -0.295 177.147 177.584 -0.237 0.000 1.087 63 A CA -0.764 51.328 52.037 0.091 0.000 0.692 63 A CB 1.821 20.835 19.000 0.024 0.000 1.291 63 A HN 1.223 nan 8.150 nan 0.000 0.407 64 R N 1.556 121.596 120.500 -0.768 0.000 2.229 64 R HA 0.250 4.589 4.340 -0.000 0.000 0.328 64 R C -0.994 175.027 176.300 -0.465 0.000 1.009 64 R CA -0.473 55.007 56.100 -1.034 0.000 0.864 64 R CB 0.757 30.073 30.300 -1.640 0.000 1.085 64 R HN 0.824 nan 8.270 nan 0.000 0.453 65 D N 3.745 123.965 120.400 -0.300 0.000 2.434 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.252 65 D C 0.816 177.021 176.300 -0.158 0.000 1.185 65 D CA 0.330 54.230 54.000 -0.167 0.000 0.886 65 D CB 1.472 42.213 40.800 -0.100 0.000 1.148 65 D HN 0.710 nan 8.370 nan 0.000 0.483 66 A N 4.698 127.446 122.820 -0.119 0.000 1.978 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 66 A C 1.593 179.138 177.584 -0.066 0.000 1.170 66 A CA 1.444 53.427 52.037 -0.091 0.000 0.636 66 A CB 0.027 18.992 19.000 -0.059 0.000 0.810 66 A HN 0.648 nan 8.150 nan 0.000 0.448 67 D N -1.207 119.160 120.400 -0.055 0.000 2.290 67 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 67 D C 2.258 178.535 176.300 -0.038 0.000 0.967 67 D CA 2.018 55.995 54.000 -0.038 0.000 0.893 67 D CB -0.853 39.931 40.800 -0.028 0.000 1.037 67 D HN 0.579 nan 8.370 nan 0.000 0.477 68 T N -1.286 113.242 114.554 -0.043 0.000 3.043 68 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 68 T C 1.033 175.712 174.700 -0.035 0.000 1.094 68 T CA 0.425 62.505 62.100 -0.034 0.000 1.127 68 T CB 0.164 69.013 68.868 -0.032 0.000 0.905 68 T HN -0.125 nan 8.240 nan 0.000 0.490 69 K N 0.260 120.616 120.400 -0.073 0.000 3.407 69 K HA -0.115 4.204 4.320 -0.000 0.000 0.312 69 K C -0.126 176.427 176.600 -0.078 0.000 1.302 69 K CA 0.503 56.731 56.287 -0.098 0.000 0.931 69 K CB -2.408 30.072 32.500 -0.033 0.000 1.257 69 K HN 0.590 nan 8.250 nan 0.000 0.454 70 I N 0.436 120.981 120.570 -0.042 0.000 2.396 70 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 70 I C 0.681 176.839 176.117 0.068 0.000 0.999 70 I CA -0.648 60.713 61.300 0.101 0.000 1.310 70 I CB 0.493 38.523 38.000 0.051 0.000 1.404 70 I HN -0.054 nan 8.210 nan 0.000 0.496 71 W N 5.893 127.359 121.300 0.277 0.000 2.315 71 W HA 0.213 4.873 4.660 -0.000 0.000 0.316 71 W C 0.410 177.056 176.519 0.212 0.000 1.211 71 W CA -0.088 57.366 57.345 0.181 0.000 1.201 71 W CB 0.629 30.128 29.460 0.066 0.000 1.184 71 W HN 0.523 nan 8.180 nan 0.000 0.544 72 N N 1.473 120.383 118.700 0.350 0.000 2.813 72 N HA 0.792 5.532 4.740 -0.000 0.000 0.320 72 N C 0.534 176.177 175.510 0.223 0.000 1.315 72 N CA 0.004 53.195 53.050 0.235 0.000 0.871 72 N CB 0.024 38.590 38.487 0.132 0.000 1.241 72 N HN 0.693 nan 8.380 nan 0.000 0.602 73 G N -0.740 108.143 108.800 0.137 0.000 2.641 73 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 73 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 73 G C 0.640 175.576 174.900 0.060 0.000 1.315 73 G CA 0.501 45.654 45.100 0.089 0.000 0.907 73 G HN 0.672 nan 8.290 nan 0.000 0.572 74 M N -0.544 119.061 119.600 0.009 0.000 2.159 74 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 74 M C 2.784 179.066 176.300 -0.031 0.000 1.063 74 M CA 2.001 57.284 55.300 -0.029 0.000 1.110 74 M CB -0.536 32.025 32.600 -0.065 0.000 1.374 74 M HN 0.390 nan 8.290 nan 0.000 0.411 75 V N 0.265 120.179 119.914 -0.000 0.000 2.287 75 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 75 V C 2.591 178.607 176.094 -0.131 0.000 1.053 75 V CA 2.223 64.454 62.300 -0.114 0.000 1.027 75 V CB -1.731 30.038 31.823 -0.090 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.421 108.423 108.800 0.074 0.000 2.440 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 76 G C 1.435 176.400 174.900 0.108 0.000 1.154 76 G CA 0.867 46.068 45.100 0.169 0.000 0.767 76 G HN 0.589 nan 8.290 nan 0.000 0.552 77 E N 0.071 120.312 120.200 0.069 0.000 2.160 77 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 77 E C 2.528 179.107 176.600 -0.035 0.000 0.991 77 E CA 0.510 56.935 56.400 0.042 0.000 0.810 77 E CB -0.148 29.556 29.700 0.007 0.000 0.742 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.253 121.405 121.223 -0.118 0.000 2.068 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 78 L C 2.514 179.241 176.870 -0.237 0.000 1.076 78 L CA 0.515 55.248 54.840 -0.178 0.000 0.753 78 L CB -0.417 41.501 42.059 -0.235 0.000 0.910 78 L HN 0.005 nan 8.230 nan 0.000 0.439 79 V N -0.748 118.946 119.914 -0.367 0.000 2.332 79 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 79 V C 1.866 177.645 176.094 -0.525 0.000 1.055 79 V CA 1.864 63.834 62.300 -0.550 0.000 1.038 79 V CB -0.644 30.666 31.823 -0.856 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.179 120.455 120.300 -0.040 0.000 2.461 80 Y HA 0.452 5.001 4.550 -0.000 0.000 0.277 80 Y C 1.813 177.696 175.900 -0.029 0.000 1.182 80 Y CA 0.099 58.188 58.100 -0.017 0.000 1.276 80 Y CB -0.308 38.157 38.460 0.008 0.000 1.087 80 Y HN 0.314 nan 8.280 nan 0.000 0.519 81 G N 0.109 108.918 108.800 0.015 0.000 2.147 81 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 81 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 81 G C 1.300 176.206 174.900 0.009 0.000 1.005 81 G CA 0.428 45.526 45.100 -0.002 0.000 0.713 81 G HN 0.226 nan 8.290 nan 0.000 0.515 82 K N -0.326 120.090 120.400 0.026 0.000 2.243 82 K HA 0.475 4.795 4.320 -0.000 0.000 0.201 82 K C 1.279 177.872 176.600 -0.010 0.000 1.051 82 K CA 1.317 57.615 56.287 0.019 0.000 0.970 82 K CB 0.183 32.707 32.500 0.040 0.000 0.755 82 K HN 1.125 nan 8.250 nan 0.000 0.465 83 A N 0.676 123.477 122.820 -0.032 0.000 2.515 83 A HA 0.442 4.762 4.320 -0.000 0.000 0.296 83 A C -0.403 177.133 177.584 -0.080 0.000 1.094 83 A CA -0.654 51.352 52.037 -0.052 0.000 0.718 83 A CB 1.226 20.193 19.000 -0.056 0.000 1.307 83 A HN -0.050 nan 8.150 nan 0.000 0.408 84 D N -0.015 120.328 120.400 -0.095 0.000 2.366 84 D HA 0.218 4.857 4.640 -0.000 0.000 0.205 84 D C 0.074 176.282 176.300 -0.152 0.000 1.022 84 D CA 1.067 54.989 54.000 -0.130 0.000 0.868 84 D CB 0.802 41.508 40.800 -0.156 0.000 0.953 84 D HN 0.480 nan 8.370 nan 0.000 0.514 85 I N -0.407 120.084 120.570 -0.133 0.000 2.882 85 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 85 I C -2.111 173.949 176.117 -0.095 0.000 1.462 85 I CA -0.801 60.423 61.300 -0.126 0.000 1.000 85 I CB 2.118 40.036 38.000 -0.137 0.000 1.340 85 I HN -0.208 nan 8.210 nan 0.000 0.462 86 A N 7.553 130.320 122.820 -0.087 0.000 2.319 86 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 86 A C -1.109 176.460 177.584 -0.024 0.000 1.152 86 A CA -0.395 51.604 52.037 -0.064 0.000 0.783 86 A CB 0.719 19.676 19.000 -0.072 0.000 1.184 86 A HN 0.544 nan 8.150 nan 0.000 0.474 87 I N 2.714 123.261 120.570 -0.038 0.000 2.502 87 I HA 0.584 4.754 4.170 -0.000 0.000 0.276 87 I C 0.253 176.345 176.117 -0.042 0.000 1.057 87 I CA 0.108 61.380 61.300 -0.046 0.000 1.163 87 I CB 1.048 38.993 38.000 -0.091 0.000 1.288 87 I HN 0.785 nan 8.210 nan 0.000 0.479 88 A N 6.703 129.533 122.820 0.016 0.000 2.564 88 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 88 A C -2.808 174.754 177.584 -0.036 0.000 1.102 88 A CA -1.066 50.947 52.037 -0.040 0.000 0.660 88 A CB 1.185 20.118 19.000 -0.112 0.000 1.283 88 A HN 0.283 nan 8.150 nan 0.000 0.430 89 P HA 0.320 nan 4.420 nan 0.000 0.226 89 P C -0.747 176.024 177.300 -0.883 0.000 1.783 89 P CA 0.076 62.476 63.100 -1.167 0.000 0.980 89 P CB -0.424 30.277 31.700 -1.666 0.000 1.967 90 L N 1.477 122.540 121.223 -0.266 0.000 2.265 90 L HA 0.312 4.651 4.340 -0.000 0.000 0.288 90 L C 0.115 177.043 176.870 0.097 0.000 1.058 90 L CA 0.217 55.096 54.840 0.065 0.000 0.809 90 L CB 0.469 42.682 42.059 0.257 0.000 1.179 90 L HN -0.027 nan 8.230 nan 0.000 0.429 91 T N 6.456 121.061 114.554 0.085 0.000 2.870 91 T HA 0.317 4.667 4.350 -0.000 0.000 0.300 91 T C 0.526 175.068 174.700 -0.264 0.000 0.989 91 T CA 0.028 62.141 62.100 0.021 0.000 1.139 91 T CB -0.005 68.860 68.868 -0.005 0.000 0.920 91 T HN 0.398 nan 8.240 nan 0.000 0.537 92 I N 4.574 124.819 120.570 -0.541 0.000 2.436 92 I HA 0.210 4.379 4.170 -0.000 0.000 0.289 92 I C 1.093 176.946 176.117 -0.440 0.000 1.083 92 I CA -0.022 60.690 61.300 -0.979 0.000 1.372 92 I CB 0.127 37.642 38.000 -0.808 0.000 1.408 92 I HN 0.713 nan 8.210 nan 0.000 0.516 93 T N 2.811 117.203 114.554 -0.271 0.000 2.896 93 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 93 T C 0.468 175.177 174.700 0.016 0.000 1.108 93 T CA -0.895 61.161 62.100 -0.073 0.000 1.004 93 T CB 1.856 70.729 68.868 0.009 0.000 1.159 93 T HN 0.354 nan 8.240 nan 0.000 0.499 94 L N 2.270 123.506 121.223 0.023 0.000 1.970 94 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 94 L C 2.480 179.408 176.870 0.096 0.000 1.071 94 L CA 1.848 56.717 54.840 0.048 0.000 0.751 94 L CB -1.073 41.002 42.059 0.028 0.000 0.889 94 L HN 0.703 nan 8.230 nan 0.000 0.432 95 V N -0.018 119.971 119.914 0.126 0.000 2.469 95 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 95 V C 2.750 179.003 176.094 0.265 0.000 1.064 95 V CA 2.200 64.630 62.300 0.216 0.000 1.066 95 V CB -0.810 31.163 31.823 0.250 0.000 0.667 95 V HN 0.470 nan 8.190 nan 0.000 0.461 96 R N -0.247 120.379 120.500 0.211 0.000 2.075 96 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 96 R C 2.329 178.672 176.300 0.073 0.000 1.114 96 R CA 1.217 57.375 56.100 0.097 0.000 0.972 96 R CB -0.201 30.274 30.300 0.292 0.000 0.869 96 R HN 0.520 nan 8.270 nan 0.000 0.437 97 E N 1.176 121.505 120.200 0.215 0.000 2.409 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 97 E C 1.155 177.778 176.600 0.038 0.000 1.024 97 E CA 0.942 57.450 56.400 0.180 0.000 0.861 97 E CB 0.193 30.015 29.700 0.204 0.000 0.788 97 E HN 0.314 nan 8.360 nan 0.000 0.521 98 E N -0.775 119.441 120.200 0.028 0.000 2.285 98 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 98 E C 1.674 178.244 176.600 -0.051 0.000 0.997 98 E CA 1.130 57.538 56.400 0.013 0.000 0.845 98 E CB 0.504 30.244 29.700 0.066 0.000 0.782 98 E HN 0.361 nan 8.360 nan 0.000 0.491 99 V N -1.753 118.066 119.914 -0.158 0.000 3.612 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 99 V C 0.638 176.529 176.094 -0.338 0.000 1.365 99 V CA -0.356 61.779 62.300 -0.276 0.000 1.044 99 V CB -0.177 31.348 31.823 -0.496 0.000 0.820 99 V HN 0.105 nan 8.190 nan 0.000 0.444 100 I N -2.785 117.582 120.570 -0.339 0.000 3.174 100 I HA 0.742 4.911 4.170 -0.000 0.000 0.313 100 I C -1.601 174.317 176.117 -0.332 0.000 1.155 100 I CA -0.797 60.275 61.300 -0.381 0.000 0.977 100 I CB 2.277 39.955 38.000 -0.537 0.000 1.248 100 I HN -0.191 nan 8.210 nan 0.000 0.453 101 D N 1.917 122.120 120.400 -0.329 0.000 2.181 101 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 101 D C -1.336 174.771 176.300 -0.320 0.000 1.020 101 D CA 0.264 54.138 54.000 -0.209 0.000 0.891 101 D CB 2.005 42.733 40.800 -0.118 0.000 1.187 101 D HN 0.298 nan 8.370 nan 0.000 0.443 102 F N 0.304 120.238 119.950 -0.026 0.000 2.551 102 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 102 F C 0.937 176.747 175.800 0.018 0.000 1.089 102 F CA -0.802 57.199 58.000 0.001 0.000 0.915 102 F CB 1.612 40.612 39.000 0.001 0.000 1.186 102 F HN 0.141 nan 8.300 nan 0.000 0.456 103 S N 2.187 118.049 115.700 0.269 0.000 2.634 103 S HA 0.423 4.893 4.470 -0.000 0.000 0.261 103 S C -0.053 174.647 174.600 0.166 0.000 1.271 103 S CA -1.010 57.295 58.200 0.177 0.000 0.985 103 S CB 0.635 63.940 63.200 0.175 0.000 0.968 103 S HN 0.388 nan 8.310 nan 0.000 0.568 104 K N 1.937 122.404 120.400 0.110 0.000 2.380 104 K HA 0.253 4.573 4.320 -0.000 0.000 0.267 104 K C -2.253 174.401 176.600 0.088 0.000 0.990 104 K CA -1.723 54.605 56.287 0.069 0.000 0.946 104 K CB -0.416 32.113 32.500 0.048 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.035 nan 4.420 nan 0.000 0.266 105 P C 0.074 177.411 177.300 0.062 0.000 1.195 105 P CA 0.177 63.256 63.100 -0.035 0.000 0.768 105 P CB 0.162 31.775 31.700 -0.146 0.000 0.838 106 F N 0.734 120.738 119.950 0.091 0.000 2.678 106 F HA 0.534 5.060 4.527 -0.000 0.000 0.305 106 F C 0.454 176.336 175.800 0.137 0.000 1.090 106 F CA -0.551 57.522 58.000 0.121 0.000 1.272 106 F CB 0.271 39.374 39.000 0.172 0.000 1.060 106 F HN 0.135 nan 8.300 nan 0.000 0.576 107 M N 0.753 120.189 119.600 -0.273 0.000 2.365 107 M HA 0.478 4.958 4.480 -0.000 0.000 0.288 107 M C -1.712 174.351 176.300 -0.395 0.000 1.152 107 M CA -0.253 54.903 55.300 -0.239 0.000 0.948 107 M CB 2.037 34.519 32.600 -0.196 0.000 1.729 107 M HN -0.106 nan 8.290 nan 0.000 0.487 108 S N 5.333 120.855 115.700 -0.296 0.000 2.525 108 S HA 0.906 5.375 4.470 -0.000 0.000 0.290 108 S C -0.941 173.449 174.600 -0.351 0.000 1.152 108 S CA -0.779 57.236 58.200 -0.309 0.000 1.072 108 S CB 1.437 64.520 63.200 -0.194 0.000 1.027 108 S HN 0.596 nan 8.310 nan 0.000 0.500 109 L N -0.457 120.534 121.223 -0.386 0.000 2.963 109 L HA 1.029 5.369 4.340 -0.000 0.000 0.273 109 L C -0.472 176.218 176.870 -0.300 0.000 1.078 109 L CA -0.789 53.843 54.840 -0.347 0.000 0.970 109 L CB 0.904 42.676 42.059 -0.477 0.000 1.564 109 L HN 0.789 nan 8.230 nan 0.000 0.381 110 G N -0.192 108.456 108.800 -0.254 0.000 2.673 110 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 110 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 110 G C -1.240 173.506 174.900 -0.256 0.000 1.450 110 G CA -0.822 44.118 45.100 -0.266 0.000 0.837 110 G HN 0.657 nan 8.290 nan 0.000 0.505 111 I N 1.492 121.849 120.570 -0.354 0.000 2.752 111 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 111 I C 0.936 176.930 176.117 -0.204 0.000 1.188 111 I CA 0.525 61.633 61.300 -0.320 0.000 1.427 111 I CB 1.024 38.706 38.000 -0.531 0.000 1.365 111 I HN 0.619 nan 8.210 nan 0.000 0.585 112 S N 6.030 121.655 115.700 -0.124 0.000 2.651 112 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 112 S C -0.822 173.753 174.600 -0.042 0.000 1.148 112 S CA -0.995 57.167 58.200 -0.063 0.000 0.837 112 S CB 1.716 64.897 63.200 -0.033 0.000 1.138 112 S HN 0.398 nan 8.310 nan 0.000 0.478 113 I N 1.580 122.141 120.570 -0.015 0.000 2.377 113 I HA 0.430 4.599 4.170 -0.000 0.000 0.293 113 I C -0.286 175.841 176.117 0.017 0.000 0.987 113 I CA -0.541 60.751 61.300 -0.013 0.000 1.185 113 I CB 1.740 39.727 38.000 -0.021 0.000 1.341 113 I HN 0.647 nan 8.210 nan 0.000 0.455 114 M N 8.430 128.055 119.600 0.042 0.000 2.227 114 M HA 0.634 5.113 4.480 -0.000 0.000 0.335 114 M C -1.208 175.142 176.300 0.082 0.000 1.053 114 M CA -0.533 54.822 55.300 0.091 0.000 0.973 114 M CB 1.395 34.100 32.600 0.175 0.000 1.623 114 M HN 0.618 nan 8.290 nan 0.000 0.434 115 I N 1.066 121.676 120.570 0.067 0.000 2.892 115 I HA 0.651 4.821 4.170 -0.000 0.000 0.306 115 I C -1.077 175.080 176.117 0.066 0.000 1.078 115 I CA -1.207 60.128 61.300 0.058 0.000 1.032 115 I CB 1.851 39.870 38.000 0.031 0.000 1.229 115 I HN 0.595 nan 8.210 nan 0.000 0.435 116 K N 3.196 123.637 120.400 0.068 0.000 2.322 116 K HA 0.252 4.572 4.320 -0.000 0.000 0.283 116 K C -0.472 176.155 176.600 0.045 0.000 1.042 116 K CA -0.019 56.305 56.287 0.061 0.000 0.958 116 K CB 0.679 33.219 32.500 0.066 0.000 0.984 116 K HN 0.575 nan 8.250 nan 0.000 0.473 117 K N 2.488 122.911 120.400 0.038 0.000 2.530 117 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 117 K C 0.783 177.399 176.600 0.027 0.000 1.004 117 K CA 1.380 57.686 56.287 0.031 0.000 1.071 117 K CB 0.099 32.615 32.500 0.027 0.000 0.876 117 K HN 0.929 nan 8.250 nan 0.000 0.487 118 G N 2.111 110.925 108.800 0.023 0.000 2.213 118 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G C 0.219 175.130 174.900 0.018 0.000 0.992 118 G CA -0.030 45.081 45.100 0.019 0.000 0.632 118 G HN 0.585 nan 8.290 nan 0.000 0.511 119 T N 3.152 117.719 114.554 0.021 0.000 2.888 119 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 119 T C -1.776 172.930 174.700 0.009 0.000 1.001 119 T CA 0.117 62.229 62.100 0.019 0.000 1.147 119 T CB 1.340 70.222 68.868 0.023 0.000 0.931 119 T HN 0.075 nan 8.240 nan 0.000 0.541 120 P HA 0.248 nan 4.420 nan 0.000 0.238 120 P C -0.786 176.507 177.300 -0.011 0.000 1.714 120 P CA 0.089 63.188 63.100 -0.002 0.000 0.908 120 P CB -0.228 31.471 31.700 -0.001 0.000 1.893 121 I N 0.984 121.546 120.570 -0.013 0.000 2.533 121 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 121 I C 0.901 177.006 176.117 -0.020 0.000 1.056 121 I CA -0.571 60.713 61.300 -0.028 0.000 1.057 121 I CB 2.482 40.455 38.000 -0.045 0.000 1.240 121 I HN -0.072 nan 8.210 nan 0.000 0.423 122 E N 3.529 123.716 120.200 -0.021 0.000 2.572 122 E HA 0.175 4.525 4.350 -0.000 0.000 0.220 122 E C -0.204 176.390 176.600 -0.010 0.000 0.945 122 E CA 0.176 56.569 56.400 -0.011 0.000 1.070 122 E CB 0.729 30.425 29.700 -0.007 0.000 1.090 122 E HN 0.684 nan 8.360 nan 0.000 0.506 123 S N -2.166 113.522 115.700 -0.019 0.000 2.636 123 S HA 0.633 5.103 4.470 -0.000 0.000 0.266 123 S C 0.854 175.443 174.600 -0.018 0.000 1.147 123 S CA -0.443 57.754 58.200 -0.005 0.000 0.815 123 S CB 0.475 63.678 63.200 0.005 0.000 1.119 123 S HN 0.020 nan 8.310 nan 0.000 0.470 124 A N 0.589 123.431 122.820 0.038 0.000 1.933 124 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 124 A C 1.938 179.529 177.584 0.010 0.000 1.175 124 A CA 1.906 53.983 52.037 0.066 0.000 0.628 124 A CB -1.193 17.994 19.000 0.313 0.000 0.814 124 A HN 0.955 nan 8.150 nan 0.000 0.444 125 E N -0.079 120.125 120.200 0.007 0.000 2.085 125 E HA -0.263 4.086 4.350 -0.000 0.000 0.194 125 E C 1.278 177.852 176.600 -0.042 0.000 0.994 125 E CA 1.489 57.875 56.400 -0.023 0.000 0.801 125 E CB -0.161 29.522 29.700 -0.028 0.000 0.743 125 E HN 0.527 nan 8.360 nan 0.000 0.453 126 D N 0.573 120.943 120.400 -0.051 0.000 2.104 126 D HA -0.177 4.462 4.640 -0.000 0.000 0.194 126 D C 2.113 178.350 176.300 -0.104 0.000 0.994 126 D CA 0.951 54.913 54.000 -0.063 0.000 0.830 126 D CB -0.297 40.469 40.800 -0.055 0.000 0.959 126 D HN 0.258 nan 8.370 nan 0.000 0.452 127 L N 0.857 121.970 121.223 -0.183 0.000 2.017 127 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 127 L C 2.531 179.251 176.870 -0.251 0.000 1.073 127 L CA 1.510 56.137 54.840 -0.355 0.000 0.745 127 L CB -0.606 40.995 42.059 -0.763 0.000 0.894 127 L HN 0.098 nan 8.230 nan 0.000 0.432 128 S N -0.616 114.999 115.700 -0.142 0.000 2.447 128 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 128 S C 1.707 176.306 174.600 -0.001 0.000 1.006 128 S CA 0.826 59.029 58.200 0.004 0.000 0.957 128 S CB -0.252 62.980 63.200 0.053 0.000 0.773 128 S HN 0.389 nan 8.310 nan 0.000 0.507 129 K N 0.930 121.312 120.400 -0.030 0.000 2.417 129 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 129 K C 0.251 176.833 176.600 -0.030 0.000 1.023 129 K CA -0.046 56.228 56.287 -0.023 0.000 1.122 129 K CB 0.257 32.743 32.500 -0.023 0.000 0.850 129 K HN 0.697 nan 8.250 nan 0.000 0.521 130 Q N -1.742 118.032 119.800 -0.044 0.000 2.605 130 Q HA 0.298 4.638 4.340 -0.000 0.000 0.296 130 Q C 0.316 176.271 176.000 -0.075 0.000 1.056 130 Q CA -0.842 54.933 55.803 -0.046 0.000 0.778 130 Q CB 1.205 29.919 28.738 -0.040 0.000 1.497 130 Q HN -0.031 nan 8.270 nan 0.000 0.443 131 T N -4.537 109.976 114.554 -0.068 0.000 2.993 131 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 131 T C 1.106 175.773 174.700 -0.055 0.000 0.939 131 T CA 0.389 62.427 62.100 -0.103 0.000 0.886 131 T CB -0.097 68.731 68.868 -0.067 0.000 1.209 131 T HN 0.658 nan 8.240 nan 0.000 0.518 132 E N 1.303 121.490 120.200 -0.022 0.000 2.110 132 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 132 E C 0.025 176.640 176.600 0.025 0.000 0.988 132 E CA 0.714 57.116 56.400 0.004 0.000 0.804 132 E CB -0.098 29.605 29.700 0.006 0.000 0.745 132 E HN 0.615 nan 8.360 nan 0.000 0.458 133 I N 1.676 122.261 120.570 0.025 0.000 2.312 133 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 133 I C 0.086 176.272 176.117 0.115 0.000 1.008 133 I CA -0.789 60.551 61.300 0.066 0.000 1.226 133 I CB 1.420 39.447 38.000 0.045 0.000 1.371 133 I HN 0.063 nan 8.210 nan 0.000 0.468 134 A N 7.060 129.974 122.820 0.156 0.000 2.332 134 A HA 0.687 5.007 4.320 -0.000 0.000 0.258 134 A C -0.910 176.773 177.584 0.165 0.000 1.087 134 A CA 0.015 52.172 52.037 0.200 0.000 0.802 134 A CB 0.430 19.609 19.000 0.297 0.000 1.042 134 A HN 0.708 nan 8.150 nan 0.000 0.489 135 Y N -2.216 118.108 120.300 0.041 0.000 2.552 135 Y HA 0.729 5.279 4.550 -0.000 0.000 0.337 135 Y C -0.047 175.799 175.900 -0.090 0.000 1.094 135 Y CA -0.577 57.367 58.100 -0.259 0.000 1.028 135 Y CB 0.690 39.044 38.460 -0.178 0.000 1.321 135 Y HN 1.082 nan 8.280 nan 0.000 0.456 136 G N 0.122 108.919 108.800 -0.005 0.000 2.749 136 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 136 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 136 G C -1.230 173.834 174.900 0.273 0.000 1.352 136 G CA -0.428 44.712 45.100 0.066 0.000 0.789 136 G HN 1.221 nan 8.290 nan 0.000 0.509 137 T N -2.727 112.094 114.554 0.445 0.000 2.804 137 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 137 T C -0.792 174.275 174.700 0.611 0.000 1.099 137 T CA -0.621 61.733 62.100 0.424 0.000 1.011 137 T CB 1.444 70.537 68.868 0.375 0.000 1.291 137 T HN 1.024 nan 8.240 nan 0.000 0.523 138 L N 1.178 122.656 121.223 0.426 0.000 2.417 138 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 138 L C -0.291 176.743 176.870 0.273 0.000 1.158 138 L CA 0.195 55.266 54.840 0.385 0.000 0.819 138 L CB 0.192 42.420 42.059 0.282 0.000 1.112 138 L HN 0.747 nan 8.230 nan 0.000 0.458 139 D N 1.274 121.808 120.400 0.223 0.000 2.283 139 D HA 0.349 4.989 4.640 -0.000 0.000 0.248 139 D C 0.230 176.592 176.300 0.103 0.000 1.072 139 D CA 0.678 54.740 54.000 0.104 0.000 0.929 139 D CB 1.161 42.022 40.800 0.102 0.000 1.182 139 D HN 0.691 nan 8.370 nan 0.000 0.433 140 S N -0.087 115.644 115.700 0.051 0.000 3.587 140 S HA -0.107 4.363 4.470 -0.000 0.000 0.337 140 S C 0.380 175.053 174.600 0.122 0.000 1.119 140 S CA 0.672 58.919 58.200 0.078 0.000 0.976 140 S CB -1.466 61.795 63.200 0.102 0.000 0.922 140 S HN 0.681 nan 8.310 nan 0.000 0.503 141 G N 0.517 109.369 108.800 0.087 0.000 2.685 141 G HA2 0.632 4.592 3.960 -0.000 0.000 0.298 141 G HA3 0.632 4.592 3.960 -0.000 0.000 0.298 141 G C 0.647 175.565 174.900 0.030 0.000 1.277 141 G CA -0.004 45.129 45.100 0.056 0.000 0.986 141 G HN 0.636 nan 8.290 nan 0.000 0.487 142 S N -1.195 114.498 115.700 -0.010 0.000 2.428 142 S HA -0.089 4.380 4.470 -0.000 0.000 0.230 142 S C 1.994 176.596 174.600 0.004 0.000 1.014 142 S CA 1.849 60.047 58.200 -0.004 0.000 0.957 142 S CB -0.332 62.847 63.200 -0.035 0.000 0.784 142 S HN 0.438 nan 8.310 nan 0.000 0.499 143 T N 2.234 116.789 114.554 0.002 0.000 2.777 143 T HA -0.007 4.342 4.350 -0.000 0.000 0.266 143 T C 1.737 176.580 174.700 0.239 0.000 1.040 143 T CA 1.516 63.658 62.100 0.070 0.000 1.141 143 T CB -0.274 68.630 68.868 0.060 0.000 0.868 143 T HN 0.538 nan 8.240 nan 0.000 0.444 144 K N 0.811 121.317 120.400 0.177 0.000 2.057 144 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 144 K C 2.329 178.897 176.600 -0.053 0.000 1.049 144 K CA 1.605 57.981 56.287 0.149 0.000 0.931 144 K CB -0.063 32.458 32.500 0.036 0.000 0.714 144 K HN 0.172 nan 8.250 nan 0.000 0.440 145 E N 0.143 120.307 120.200 -0.059 0.000 2.110 145 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 145 E C 1.658 178.156 176.600 -0.170 0.000 0.988 145 E CA 1.265 57.581 56.400 -0.139 0.000 0.804 145 E CB -0.368 29.297 29.700 -0.058 0.000 0.745 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 F N -0.303 119.506 119.950 -0.235 0.000 2.095 146 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 146 F C 1.616 177.157 175.800 -0.432 0.000 1.104 146 F CA 1.612 59.404 58.000 -0.347 0.000 1.232 146 F CB -0.378 38.350 39.000 -0.454 0.000 0.987 146 F HN 0.062 nan 8.300 nan 0.000 0.475 147 F N 0.457 120.256 119.950 -0.252 0.000 2.206 147 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 147 F C 2.668 177.981 175.800 -0.812 0.000 1.090 147 F CA 1.505 59.308 58.000 -0.329 0.000 1.323 147 F CB -0.806 38.252 39.000 0.096 0.000 1.028 147 F HN -0.129 nan 8.300 nan 0.000 0.492 148 R N 0.348 120.192 120.500 -1.094 0.000 2.152 148 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 148 R C 1.547 177.447 176.300 -0.667 0.000 1.117 148 R CA 1.174 56.380 56.100 -1.490 0.000 0.981 148 R CB 0.063 29.747 30.300 -1.028 0.000 0.870 148 R HN 0.066 nan 8.270 nan 0.000 0.451 149 R N -0.316 119.896 120.500 -0.480 0.000 2.365 149 R HA 0.154 4.494 4.340 -0.000 0.000 0.223 149 R C 0.506 176.632 176.300 -0.291 0.000 0.899 149 R CA 0.030 55.946 56.100 -0.306 0.000 1.059 149 R CB 0.215 30.368 30.300 -0.246 0.000 1.086 149 R HN -0.011 nan 8.270 nan 0.000 0.522 150 S N 1.613 117.073 115.700 -0.400 0.000 2.549 150 S HA 0.036 4.505 4.470 -0.000 0.000 0.286 150 S C 0.919 175.453 174.600 -0.109 0.000 1.314 150 S CA 0.108 58.106 58.200 -0.336 0.000 1.062 150 S CB 0.521 63.470 63.200 -0.418 0.000 0.865 150 S HN 0.020 nan 8.310 nan 0.000 0.498 151 K N 3.260 123.616 120.400 -0.073 0.000 2.358 151 K HA 0.248 4.568 4.320 -0.000 0.000 0.200 151 K C -0.052 176.545 176.600 -0.004 0.000 1.030 151 K CA -0.092 56.182 56.287 -0.022 0.000 1.097 151 K CB 0.145 32.628 32.500 -0.028 0.000 0.862 151 K HN 0.515 nan 8.250 nan 0.000 0.534 152 I N 1.724 122.297 120.570 0.006 0.000 2.471 152 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 152 I C 1.830 177.911 176.117 -0.061 0.000 1.079 152 I CA -0.154 61.119 61.300 -0.045 0.000 1.398 152 I CB 0.594 38.543 38.000 -0.084 0.000 1.403 152 I HN 0.004 nan 8.210 nan 0.000 0.530 153 A N 7.148 129.920 122.820 -0.080 0.000 1.870 153 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 153 A C 2.235 179.794 177.584 -0.042 0.000 1.224 153 A CA 2.527 54.537 52.037 -0.045 0.000 0.650 153 A CB -0.933 18.034 19.000 -0.056 0.000 0.836 153 A HN 0.597 nan 8.150 nan 0.000 0.454 154 V N -1.019 118.790 119.914 -0.174 0.000 2.282 154 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 154 V C 2.403 178.553 176.094 0.093 0.000 1.057 154 V CA 2.370 64.587 62.300 -0.139 0.000 1.032 154 V CB -1.105 30.512 31.823 -0.343 0.000 0.645 154 V HN 0.552 nan 8.190 nan 0.000 0.447 155 F N 0.329 120.406 119.950 0.212 0.000 2.206 155 F HA -0.075 4.451 4.527 -0.000 0.000 0.298 155 F C 2.390 178.423 175.800 0.388 0.000 1.090 155 F CA 1.048 59.265 58.000 0.361 0.000 1.323 155 F CB -1.037 38.048 39.000 0.142 0.000 1.028 155 F HN 0.274 nan 8.300 nan 0.000 0.492 156 D N 0.830 121.458 120.400 0.380 0.000 2.144 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 156 D C 2.160 178.671 176.300 0.351 0.000 0.978 156 D CA 1.105 55.310 54.000 0.342 0.000 0.833 156 D CB -0.013 40.906 40.800 0.198 0.000 0.961 156 D HN 0.292 nan 8.370 nan 0.000 0.470 157 K N -0.224 120.339 120.400 0.273 0.000 2.057 157 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 157 K C 2.491 179.281 176.600 0.316 0.000 1.049 157 K CA 0.986 57.413 56.287 0.233 0.000 0.931 157 K CB -0.004 32.592 32.500 0.160 0.000 0.714 157 K HN 0.136 nan 8.250 nan 0.000 0.440 158 M N -0.454 119.399 119.600 0.422 0.000 2.117 158 M HA -0.200 4.279 4.480 -0.000 0.000 0.262 158 M C 2.084 178.654 176.300 0.450 0.000 1.065 158 M CA 1.586 57.196 55.300 0.518 0.000 1.114 158 M CB -0.454 32.473 32.600 0.545 0.000 1.361 158 M HN 0.423 nan 8.290 nan 0.000 0.408 159 W N 1.122 122.595 121.300 0.289 0.000 2.381 159 W HA -0.181 4.479 4.660 -0.000 0.000 0.301 159 W C 1.677 178.284 176.519 0.146 0.000 1.205 159 W CA 1.638 59.113 57.345 0.216 0.000 1.285 159 W CB -0.276 29.352 29.460 0.280 0.000 1.133 159 W HN 0.157 nan 8.180 nan 0.000 0.521 160 T N 0.473 115.071 114.554 0.073 0.000 2.759 160 T HA -0.319 4.030 4.350 -0.000 0.000 0.269 160 T C 1.295 175.910 174.700 -0.141 0.000 1.042 160 T CA 2.106 64.153 62.100 -0.088 0.000 1.140 160 T CB -0.826 68.080 68.868 0.064 0.000 0.864 160 T HN 0.404 nan 8.240 nan 0.000 0.455 161 Y N 1.487 121.708 120.300 -0.133 0.000 2.130 161 Y HA 0.006 4.555 4.550 -0.000 0.000 0.287 161 Y C 2.296 178.004 175.900 -0.320 0.000 1.124 161 Y CA 1.130 59.116 58.100 -0.191 0.000 1.118 161 Y CB -0.545 37.823 38.460 -0.154 0.000 0.994 161 Y HN 0.072 nan 8.280 nan 0.000 0.497 162 M N 0.981 120.111 119.600 -0.783 0.000 2.082 162 M HA -0.246 4.233 4.480 -0.000 0.000 0.258 162 M C 2.334 178.208 176.300 -0.710 0.000 1.069 162 M CA 2.462 57.206 55.300 -0.926 0.000 1.102 162 M CB -0.541 31.807 32.600 -0.421 0.000 1.336 162 M HN 0.393 nan 8.290 nan 0.000 0.404 163 R N -0.593 119.475 120.500 -0.719 0.000 2.193 163 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 163 R C 1.207 177.285 176.300 -0.369 0.000 1.110 163 R CA 1.680 57.402 56.100 -0.630 0.000 0.988 163 R CB -0.422 29.170 30.300 -1.180 0.000 0.871 163 R HN 0.154 nan 8.270 nan 0.000 0.458 164 S N -0.046 115.407 115.700 -0.411 0.000 2.559 164 S HA 0.350 4.820 4.470 -0.000 0.000 0.226 164 S C 0.313 174.733 174.600 -0.299 0.000 1.000 164 S CA -0.139 57.894 58.200 -0.279 0.000 0.948 164 S CB 1.064 64.139 63.200 -0.208 0.000 0.870 164 S HN 0.513 nan 8.310 nan 0.000 0.497 165 A N 2.001 124.525 122.820 -0.493 0.000 2.462 165 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 165 A C 0.107 177.529 177.584 -0.269 0.000 1.076 165 A CA 0.222 51.976 52.037 -0.471 0.000 0.773 165 A CB 0.240 18.726 19.000 -0.857 0.000 1.010 165 A HN 0.410 nan 8.150 nan 0.000 0.493 166 E N 1.908 122.010 120.200 -0.162 0.000 2.263 166 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 166 E C -2.278 174.281 176.600 -0.068 0.000 0.884 166 E CA -1.500 54.839 56.400 -0.103 0.000 0.766 166 E CB 1.482 31.138 29.700 -0.073 0.000 1.196 166 E HN 0.772 nan 8.360 nan 0.000 0.416 167 P HA 0.021 nan 4.420 nan 0.000 0.271 167 P C -0.091 177.145 177.300 -0.107 0.000 1.244 167 P CA -0.474 62.584 63.100 -0.070 0.000 0.793 167 P CB 0.732 32.398 31.700 -0.057 0.000 0.984 168 S N -0.487 115.160 115.700 -0.088 0.000 2.558 168 S HA 0.016 4.485 4.470 -0.000 0.000 0.293 168 S C 1.113 175.609 174.600 -0.173 0.000 1.292 168 S CA -0.227 57.909 58.200 -0.107 0.000 1.063 168 S CB -0.187 63.025 63.200 0.020 0.000 0.831 168 S HN 0.348 nan 8.310 nan 0.000 0.499 169 V N 3.163 122.852 119.914 -0.374 0.000 3.621 169 V HA 0.445 4.564 4.120 -0.000 0.000 0.285 169 V C 0.122 176.077 176.094 -0.233 0.000 1.346 169 V CA -0.232 61.897 62.300 -0.285 0.000 1.104 169 V CB -1.096 30.488 31.823 -0.399 0.000 0.913 169 V HN 0.609 nan 8.190 nan 0.000 0.432 170 F N 1.680 121.688 119.950 0.095 0.000 2.371 170 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 170 F C 0.330 176.199 175.800 0.116 0.000 1.107 170 F CA -0.842 57.247 58.000 0.148 0.000 1.137 170 F CB 1.538 40.608 39.000 0.116 0.000 1.214 170 F HN 0.037 nan 8.300 nan 0.000 0.536 171 V N 0.172 120.301 119.914 0.359 0.000 3.001 171 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 171 V C 0.530 176.741 176.094 0.194 0.000 1.099 171 V CA -1.075 61.341 62.300 0.194 0.000 0.989 171 V CB 2.148 34.028 31.823 0.095 0.000 1.040 171 V HN 0.689 nan 8.190 nan 0.000 0.434 172 R N 1.012 121.587 120.500 0.125 0.000 2.127 172 R HA 0.179 4.519 4.340 -0.000 0.000 0.217 172 R C 0.878 177.259 176.300 0.135 0.000 1.074 172 R CA 1.337 57.507 56.100 0.117 0.000 0.991 172 R CB -0.382 29.964 30.300 0.076 0.000 0.895 172 R HN 1.027 nan 8.270 nan 0.000 0.450 173 T N -4.379 110.250 114.554 0.125 0.000 2.883 173 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 173 T C 0.897 175.690 174.700 0.155 0.000 1.158 173 T CA -0.654 61.533 62.100 0.146 0.000 1.007 173 T CB 2.128 71.053 68.868 0.096 0.000 1.186 173 T HN -0.143 nan 8.240 nan 0.000 0.499 174 T N 1.534 116.221 114.554 0.222 0.000 2.665 174 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 174 T C 2.400 177.164 174.700 0.106 0.000 1.035 174 T CA 1.991 64.245 62.100 0.256 0.000 1.151 174 T CB -0.878 68.165 68.868 0.293 0.000 0.862 174 T HN 0.885 nan 8.240 nan 0.000 0.438 175 A N 1.201 124.074 122.820 0.089 0.000 1.948 175 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 175 A C 2.209 179.779 177.584 -0.023 0.000 1.177 175 A CA 2.095 54.158 52.037 0.043 0.000 0.636 175 A CB -0.660 18.369 19.000 0.048 0.000 0.815 175 A HN 0.645 nan 8.150 nan 0.000 0.449 176 E N -0.714 119.462 120.200 -0.039 0.000 2.110 176 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 176 E C 2.079 178.559 176.600 -0.200 0.000 0.988 176 E CA 0.965 57.314 56.400 -0.084 0.000 0.804 176 E CB -0.380 29.292 29.700 -0.047 0.000 0.745 176 E HN 0.541 nan 8.360 nan 0.000 0.458 177 G N 0.450 109.024 108.800 -0.377 0.000 2.402 177 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 177 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 177 G C 1.648 176.245 174.900 -0.505 0.000 1.162 177 G CA 0.849 45.429 45.100 -0.867 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.638 121.389 119.914 -0.271 0.000 2.295 178 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 178 V C 3.337 179.422 176.094 -0.015 0.000 1.049 178 V CA 2.049 64.331 62.300 -0.030 0.000 1.024 178 V CB -0.898 30.954 31.823 0.048 0.000 0.648 178 V HN 0.469 nan 8.190 nan 0.000 0.447 179 A N -0.037 122.755 122.820 -0.047 0.000 1.902 179 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 179 A C 2.399 179.954 177.584 -0.048 0.000 1.181 179 A CA 2.104 54.120 52.037 -0.035 0.000 0.623 179 A CB -0.582 18.393 19.000 -0.043 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.443 180 R N -0.480 119.957 120.500 -0.105 0.000 2.096 180 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 180 R C 1.894 178.196 176.300 0.004 0.000 1.127 180 R CA 1.670 57.670 56.100 -0.166 0.000 0.968 180 R CB -0.373 29.658 30.300 -0.448 0.000 0.861 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.784 120.791 119.914 0.155 0.000 2.295 181 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 181 V C 2.334 178.503 176.094 0.126 0.000 1.049 181 V CA 1.980 64.428 62.300 0.246 0.000 1.024 181 V CB -0.482 31.476 31.823 0.225 0.000 0.648 181 V HN 0.373 nan 8.190 nan 0.000 0.447 182 R N 0.615 121.159 120.500 0.074 0.000 2.120 182 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 182 R C 2.202 178.522 176.300 0.034 0.000 1.123 182 R CA 1.619 57.748 56.100 0.048 0.000 0.975 182 R CB -0.223 30.095 30.300 0.031 0.000 0.866 182 R HN 0.685 nan 8.270 nan 0.000 0.446 183 K N -0.856 119.557 120.400 0.021 0.000 2.367 183 K HA 0.116 4.435 4.320 -0.000 0.000 0.194 183 K C 1.547 178.157 176.600 0.015 0.000 1.027 183 K CA 0.751 57.042 56.287 0.008 0.000 1.075 183 K CB 0.452 32.943 32.500 -0.015 0.000 0.845 183 K HN -0.142 nan 8.250 nan 0.000 0.529 184 S N 1.566 117.290 115.700 0.040 0.000 2.607 184 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 184 S C -0.065 174.573 174.600 0.064 0.000 0.969 184 S CA 0.087 58.324 58.200 0.061 0.000 0.927 184 S CB -0.507 62.774 63.200 0.135 0.000 0.772 184 S HN 0.425 nan 8.310 nan 0.000 0.533 185 K N -0.261 120.170 120.400 0.052 0.000 3.071 185 K HA -0.196 4.124 4.320 -0.000 0.000 0.265 185 K C 0.746 177.377 176.600 0.052 0.000 1.060 185 K CA 0.348 56.661 56.287 0.044 0.000 0.767 185 K CB -2.270 30.250 32.500 0.033 0.000 1.241 185 K HN 0.704 nan 8.250 nan 0.000 0.486 186 G N -0.145 108.697 108.800 0.069 0.000 2.176 186 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 186 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 186 G C 0.557 175.505 174.900 0.080 0.000 0.979 186 G CA 0.506 45.646 45.100 0.068 0.000 0.641 186 G HN 0.215 nan 8.290 nan 0.000 0.530 187 K N -0.746 119.716 120.400 0.103 0.000 2.417 187 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 187 K C -0.161 176.561 176.600 0.204 0.000 1.023 187 K CA -0.089 56.269 56.287 0.118 0.000 1.122 187 K CB 0.322 32.879 32.500 0.095 0.000 0.850 187 K HN 0.587 nan 8.250 nan 0.000 0.521 188 Y N 0.090 120.431 120.300 0.068 0.000 2.396 188 Y HA 0.468 5.017 4.550 -0.000 0.000 0.332 188 Y C -1.536 174.439 175.900 0.126 0.000 1.034 188 Y CA -1.284 56.875 58.100 0.098 0.000 1.057 188 Y CB 1.533 40.034 38.460 0.068 0.000 1.220 188 Y HN -0.026 nan 8.280 nan 0.000 0.440 189 A N 5.020 127.604 122.820 -0.394 0.000 2.350 189 A HA 0.659 4.978 4.320 -0.000 0.000 0.324 189 A C -2.401 174.950 177.584 -0.389 0.000 1.118 189 A CA -0.565 51.336 52.037 -0.226 0.000 0.783 189 A CB 0.851 19.785 19.000 -0.109 0.000 1.236 189 A HN 0.694 nan 8.150 nan 0.000 0.457 190 Y N 1.768 121.936 120.300 -0.219 0.000 2.364 190 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 190 Y C -0.987 174.924 175.900 0.017 0.000 0.975 190 Y CA -1.195 56.856 58.100 -0.081 0.000 1.089 190 Y CB 1.429 39.963 38.460 0.123 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.130 129.113 121.223 -0.400 0.000 2.257 191 L HA 0.538 4.878 4.340 -0.000 0.000 0.290 191 L C -0.584 175.938 176.870 -0.581 0.000 1.044 191 L CA -0.360 54.293 54.840 -0.311 0.000 0.810 191 L CB 0.426 42.453 42.059 -0.054 0.000 1.193 191 L HN 0.668 nan 8.230 nan 0.000 0.425 192 L N -0.000 121.002 121.223 -0.368 0.000 2.502 192 L HA 0.638 4.978 4.340 -0.000 0.000 0.253 192 L C -0.881 175.924 176.870 -0.108 0.000 1.070 192 L CA -1.119 53.562 54.840 -0.265 0.000 0.871 192 L CB 1.866 43.817 42.059 -0.179 0.000 1.487 192 L HN 0.330 nan 8.230 nan 0.000 0.408 193 E N 0.745 120.915 120.200 -0.050 0.000 2.360 193 E HA 0.089 4.439 4.350 -0.000 0.000 0.269 193 E C 0.907 177.521 176.600 0.024 0.000 1.022 193 E CA 0.403 56.780 56.400 -0.039 0.000 0.887 193 E CB 1.435 31.131 29.700 -0.006 0.000 0.990 193 E HN 0.764 nan 8.360 nan 0.000 0.426 194 S N 2.307 117.994 115.700 -0.022 0.000 2.378 194 S HA -0.317 4.153 4.470 -0.000 0.000 0.229 194 S C 2.000 176.672 174.600 0.119 0.000 1.052 194 S CA 2.232 60.446 58.200 0.023 0.000 1.084 194 S CB -1.155 62.025 63.200 -0.034 0.000 0.950 194 S HN 0.752 nan 8.310 nan 0.000 0.440 195 T N -1.094 113.539 114.554 0.131 0.000 2.881 195 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 195 T C 1.629 176.658 174.700 0.549 0.000 1.068 195 T CA 1.426 63.703 62.100 0.295 0.000 1.131 195 T CB -0.485 68.495 68.868 0.188 0.000 0.871 195 T HN 0.351 nan 8.240 nan 0.000 0.479 196 M N 2.049 121.894 119.600 0.409 0.000 2.193 196 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 196 M C 1.966 178.457 176.300 0.318 0.000 1.071 196 M CA 1.078 56.608 55.300 0.383 0.000 1.140 196 M CB -0.985 31.807 32.600 0.319 0.000 1.369 196 M HN 0.136 nan 8.290 nan 0.000 0.423 197 N N 0.583 119.429 118.700 0.243 0.000 2.069 197 N HA -0.194 4.545 4.740 -0.000 0.000 0.191 197 N C 1.550 177.179 175.510 0.199 0.000 1.031 197 N CA 1.983 55.147 53.050 0.190 0.000 0.852 197 N CB -0.196 38.369 38.487 0.130 0.000 1.018 197 N HN 0.559 nan 8.380 nan 0.000 0.423 198 E N -1.070 119.281 120.200 0.252 0.000 2.085 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 198 E C 1.773 178.535 176.600 0.271 0.000 0.994 198 E CA 1.205 57.772 56.400 0.279 0.000 0.801 198 E CB -0.282 29.629 29.700 0.352 0.000 0.743 198 E HN 0.452 nan 8.360 nan 0.000 0.453 199 Y N 1.336 121.738 120.300 0.169 0.000 2.097 199 Y HA -0.246 4.303 4.550 -0.000 0.000 0.282 199 Y C 1.993 177.816 175.900 -0.129 0.000 1.152 199 Y CA 1.401 59.379 58.100 -0.204 0.000 1.136 199 Y CB -0.157 37.975 38.460 -0.548 0.000 0.975 199 Y HN -0.010 nan 8.280 nan 0.000 0.498 200 I N 0.866 121.405 120.570 -0.052 0.000 2.335 200 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 200 I C 2.373 178.427 176.117 -0.105 0.000 1.129 200 I CA 1.744 62.978 61.300 -0.109 0.000 1.402 200 I CB -1.372 36.668 38.000 0.067 0.000 1.069 200 I HN 0.448 nan 8.210 nan 0.000 0.424 201 E N 0.524 120.707 120.200 -0.028 0.000 2.265 201 E HA -0.207 4.142 4.350 -0.000 0.000 0.196 201 E C 1.208 177.783 176.600 -0.042 0.000 0.996 201 E CA 0.752 57.151 56.400 -0.001 0.000 0.832 201 E CB 0.280 30.014 29.700 0.057 0.000 0.756 201 E HN 0.417 nan 8.360 nan 0.000 0.491 202 Q N 0.370 120.093 119.800 -0.128 0.000 2.204 202 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 202 Q C -0.427 175.438 176.000 -0.224 0.000 0.861 202 Q CA 0.124 55.842 55.803 -0.141 0.000 0.971 202 Q CB 0.723 29.374 28.738 -0.144 0.000 1.095 202 Q HN 0.030 nan 8.270 nan 0.000 0.486 203 R N 0.575 120.928 120.500 -0.245 0.000 2.637 203 R HA 0.420 4.760 4.340 -0.000 0.000 0.291 203 R C 0.059 176.291 176.300 -0.113 0.000 0.963 203 R CA -0.668 55.295 56.100 -0.229 0.000 0.901 203 R CB 1.465 31.570 30.300 -0.326 0.000 1.160 203 R HN -0.035 nan 8.270 nan 0.000 0.457 204 K N 2.067 122.420 120.400 -0.078 0.000 2.380 204 K HA 0.059 4.378 4.320 -0.000 0.000 0.267 204 K C -1.495 175.086 176.600 -0.032 0.000 0.990 204 K CA -1.007 55.256 56.287 -0.041 0.000 0.946 204 K CB 0.293 32.777 32.500 -0.027 0.000 0.937 204 K HN 0.209 nan 8.250 nan 0.000 0.491 205 P HA 0.091 nan 4.420 nan 0.000 0.253 205 P C -0.840 176.456 177.300 -0.007 0.000 1.281 205 P CA 0.027 63.122 63.100 -0.008 0.000 0.792 205 P CB -0.156 31.544 31.700 0.000 0.000 1.193 206 c N 0.286 118.877 118.600 -0.015 0.000 4.235 206 c HA -0.116 4.454 4.570 -0.000 0.000 0.301 206 c C 1.100 175.194 174.090 0.006 0.000 1.409 206 c CA 0.801 57.125 56.329 -0.009 0.000 2.024 206 c CB -2.855 39.652 42.510 -0.005 0.000 1.286 206 c HN 0.516 nan 8.230 nan 0.000 0.746 207 D N -0.446 119.960 120.400 0.010 0.000 2.440 207 D HA 0.180 4.820 4.640 -0.000 0.000 0.216 207 D C 0.532 176.850 176.300 0.031 0.000 1.150 207 D CA 0.794 54.806 54.000 0.020 0.000 0.832 207 D CB 0.120 40.932 40.800 0.020 0.000 0.992 207 D HN 0.714 nan 8.370 nan 0.000 0.502 208 T N -1.981 112.593 114.554 0.033 0.000 2.916 208 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 208 T C -0.103 174.625 174.700 0.047 0.000 1.064 208 T CA -0.959 61.170 62.100 0.049 0.000 1.011 208 T CB 2.422 71.329 68.868 0.065 0.000 1.152 208 T HN 0.237 nan 8.240 nan 0.000 0.510 209 M N -0.386 119.248 119.600 0.055 0.000 2.603 209 M HA 0.590 5.070 4.480 -0.000 0.000 0.275 209 M C -1.597 174.738 176.300 0.059 0.000 1.226 209 M CA -1.101 54.232 55.300 0.055 0.000 0.870 209 M CB 2.322 34.949 32.600 0.045 0.000 1.716 209 M HN 0.720 nan 8.290 nan 0.000 0.482 210 K N 2.201 122.638 120.400 0.061 0.000 2.172 210 K HA 0.670 4.989 4.320 -0.000 0.000 0.276 210 K C -1.201 175.422 176.600 0.039 0.000 1.013 210 K CA -0.605 55.714 56.287 0.055 0.000 0.913 210 K CB 1.293 33.832 32.500 0.065 0.000 1.055 210 K HN 0.703 nan 8.250 nan 0.000 0.461 211 V N 0.428 120.358 119.914 0.027 0.000 2.735 211 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 211 V C 0.117 176.218 176.094 0.012 0.000 1.061 211 V CA 0.019 62.330 62.300 0.018 0.000 0.913 211 V CB 0.677 32.507 31.823 0.011 0.000 1.005 211 V HN 1.105 nan 8.190 nan 0.000 0.428 212 G N 2.220 111.027 108.800 0.012 0.000 2.828 212 G HA2 0.345 4.305 3.960 -0.000 0.000 0.463 212 G HA3 0.345 4.305 3.960 -0.000 0.000 0.463 212 G C 0.181 175.088 174.900 0.011 0.000 1.394 212 G CA -0.057 45.050 45.100 0.012 0.000 0.862 212 G HN 2.065 nan 8.290 nan 0.000 0.540 213 G N -0.482 108.325 108.800 0.012 0.000 2.547 213 G HA2 0.540 4.499 3.960 -0.000 0.000 0.291 213 G HA3 0.540 4.499 3.960 -0.000 0.000 0.291 213 G C 0.128 175.024 174.900 -0.006 0.000 1.211 213 G CA -0.197 44.904 45.100 0.003 0.000 0.950 213 G HN 0.848 nan 8.290 nan 0.000 0.504 214 N N -0.726 117.955 118.700 -0.032 0.000 2.508 214 N HA 0.088 4.827 4.740 -0.000 0.000 0.264 214 N C 1.101 176.570 175.510 -0.069 0.000 1.216 214 N CA -0.558 52.448 53.050 -0.073 0.000 0.943 214 N CB 1.510 39.933 38.487 -0.107 0.000 1.113 214 N HN 0.143 nan 8.380 nan 0.000 0.447 215 L N 0.463 121.599 121.223 -0.145 0.000 2.240 215 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 215 L C 0.655 177.398 176.870 -0.211 0.000 1.106 215 L CA 1.256 56.005 54.840 -0.152 0.000 0.793 215 L CB -0.589 41.214 42.059 -0.427 0.000 0.927 215 L HN 0.685 nan 8.230 nan 0.000 0.446 216 D N -3.867 116.345 120.400 -0.313 0.000 2.759 216 D HA 0.392 5.031 4.640 -0.000 0.000 0.321 216 D C -0.907 175.260 176.300 -0.221 0.000 1.267 216 D CA -0.693 53.150 54.000 -0.261 0.000 0.933 216 D CB 1.087 41.625 40.800 -0.437 0.000 1.431 216 D HN -0.250 nan 8.370 nan 0.000 0.504 217 S N -0.941 114.651 115.700 -0.180 0.000 2.614 217 S HA 0.722 5.191 4.470 -0.000 0.000 0.288 217 S C -0.625 173.864 174.600 -0.185 0.000 1.137 217 S CA -0.922 57.175 58.200 -0.172 0.000 0.992 217 S CB 1.494 64.621 63.200 -0.121 0.000 1.026 217 S HN 0.698 nan 8.310 nan 0.000 0.486 218 K N 0.780 121.042 120.400 -0.230 0.000 2.491 218 K HA 0.824 5.143 4.320 -0.000 0.000 0.275 218 K C -0.601 175.810 176.600 -0.314 0.000 0.982 218 K CA -1.263 54.878 56.287 -0.244 0.000 0.794 218 K CB 0.749 33.102 32.500 -0.245 0.000 1.488 218 K HN 0.670 nan 8.250 nan 0.000 0.360 219 G N -0.444 108.153 108.800 -0.338 0.000 2.708 219 G HA2 0.574 4.533 3.960 -0.000 0.000 0.289 219 G HA3 0.574 4.533 3.960 -0.000 0.000 0.289 219 G C -2.009 172.651 174.900 -0.399 0.000 1.416 219 G CA -0.625 44.217 45.100 -0.430 0.000 0.829 219 G HN 0.280 nan 8.290 nan 0.000 0.480 220 Y N -0.411 119.580 120.300 -0.514 0.000 2.334 220 Y HA 0.717 5.267 4.550 -0.000 0.000 0.328 220 Y C 0.880 176.446 175.900 -0.557 0.000 1.130 220 Y CA -0.939 56.799 58.100 -0.603 0.000 1.163 220 Y CB 2.020 39.919 38.460 -0.936 0.000 1.207 220 Y HN 0.741 nan 8.280 nan 0.000 0.471 221 G N 2.215 111.052 108.800 0.062 0.000 2.619 221 G HA2 0.582 4.541 3.960 -0.000 0.000 0.296 221 G HA3 0.582 4.541 3.960 -0.000 0.000 0.296 221 G C -1.538 173.738 174.900 0.627 0.000 1.334 221 G CA -0.864 44.454 45.100 0.362 0.000 0.934 221 G HN 0.363 nan 8.290 nan 0.000 0.476 222 I N 1.426 122.302 120.570 0.510 0.000 2.416 222 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 222 I C 0.806 177.023 176.117 0.166 0.000 1.051 222 I CA -0.604 60.869 61.300 0.289 0.000 1.375 222 I CB 0.686 38.781 38.000 0.159 0.000 1.407 222 I HN 0.520 nan 8.210 nan 0.000 0.516 223 A N 5.831 128.651 122.820 0.000 0.000 2.312 223 A HA 0.860 5.179 4.320 -0.000 0.000 0.328 223 A C 0.134 177.580 177.584 -0.231 0.000 1.158 223 A CA -0.339 51.519 52.037 -0.298 0.000 0.821 223 A CB 1.047 19.698 19.000 -0.581 0.000 1.170 223 A HN 0.786 nan 8.150 nan 0.000 0.490 224 T N -0.460 113.932 114.554 -0.269 0.000 2.896 224 T HA 0.728 5.078 4.350 -0.000 0.000 0.297 224 T C -3.216 171.344 174.700 -0.234 0.000 1.108 224 T CA -2.007 59.969 62.100 -0.206 0.000 1.004 224 T CB 1.478 70.260 68.868 -0.145 0.000 1.159 224 T HN 0.302 nan 8.240 nan 0.000 0.499 225 P HA 0.289 nan 4.420 nan 0.000 0.269 225 P C -0.452 176.745 177.300 -0.172 0.000 1.209 225 P CA -0.502 62.478 63.100 -0.199 0.000 0.776 225 P CB 0.346 31.950 31.700 -0.161 0.000 0.876 226 K N 2.213 122.507 120.400 -0.176 0.000 2.504 226 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 226 K C 1.396 177.936 176.600 -0.100 0.000 1.025 226 K CA 1.748 57.954 56.287 -0.135 0.000 1.093 226 K CB -1.129 31.293 32.500 -0.129 0.000 0.873 226 K HN 0.719 nan 8.250 nan 0.000 0.483 227 G N 2.168 110.920 108.800 -0.080 0.000 2.184 227 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.264 227 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.264 227 G C 0.261 175.125 174.900 -0.061 0.000 0.975 227 G CA 0.537 45.601 45.100 -0.060 0.000 0.642 227 G HN 0.847 nan 8.290 nan 0.000 0.536 228 S N 0.301 115.954 115.700 -0.077 0.000 2.554 228 S HA 0.342 4.812 4.470 -0.000 0.000 0.290 228 S C 1.962 176.526 174.600 -0.059 0.000 1.309 228 S CA 1.082 59.236 58.200 -0.078 0.000 1.047 228 S CB 0.674 63.813 63.200 -0.101 0.000 0.828 228 S HN 1.621 nan 8.310 nan 0.000 0.509 229 S N 4.202 119.869 115.700 -0.056 0.000 2.522 229 S HA 0.076 4.545 4.470 -0.000 0.000 0.227 229 S C 1.577 176.159 174.600 -0.030 0.000 0.986 229 S CA 0.242 58.420 58.200 -0.037 0.000 0.929 229 S CB -0.382 62.799 63.200 -0.031 0.000 0.769 229 S HN 0.709 nan 8.310 nan 0.000 0.529 230 L N 1.107 122.297 121.223 -0.054 0.000 2.341 230 L HA 0.194 4.533 4.340 -0.000 0.000 0.214 230 L C 2.829 179.694 176.870 -0.008 0.000 1.115 230 L CA 0.559 55.375 54.840 -0.041 0.000 0.820 230 L CB -1.084 40.901 42.059 -0.124 0.000 0.944 230 L HN 0.490 nan 8.230 nan 0.000 0.452 231 G N 1.014 109.798 108.800 -0.026 0.000 2.599 231 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G C 1.295 176.202 174.900 0.012 0.000 1.193 231 G CA 1.571 46.663 45.100 -0.013 0.000 0.778 231 G HN 0.402 nan 8.290 nan 0.000 0.589 232 N N 1.142 119.849 118.700 0.012 0.000 2.025 232 N HA -0.047 4.693 4.740 -0.000 0.000 0.194 232 N C 2.436 177.965 175.510 0.032 0.000 1.044 232 N CA 2.340 55.403 53.050 0.020 0.000 0.851 232 N CB -0.566 37.931 38.487 0.016 0.000 1.036 232 N HN 0.309 nan 8.380 nan 0.000 0.422 233 A N -0.034 122.813 122.820 0.044 0.000 1.908 233 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 233 A C 2.492 180.116 177.584 0.066 0.000 1.181 233 A CA 1.769 53.842 52.037 0.060 0.000 0.627 233 A CB -1.018 18.034 19.000 0.087 0.000 0.818 233 A HN 0.215 nan 8.150 nan 0.000 0.445 234 V N 0.812 120.773 119.914 0.079 0.000 2.332 234 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 234 V C 2.464 178.592 176.094 0.056 0.000 1.055 234 V CA 2.426 64.774 62.300 0.080 0.000 1.038 234 V CB -1.108 30.763 31.823 0.081 0.000 0.651 234 V HN 0.777 nan 8.190 nan 0.000 0.450 235 N N 0.251 118.982 118.700 0.052 0.000 2.084 235 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 235 N C 1.664 177.194 175.510 0.034 0.000 1.030 235 N CA 1.701 54.782 53.050 0.052 0.000 0.849 235 N CB -0.308 38.206 38.487 0.047 0.000 1.012 235 N HN 0.450 nan 8.380 nan 0.000 0.423 236 L N -0.380 120.857 121.223 0.023 0.000 2.083 236 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 236 L C 2.431 179.289 176.870 -0.020 0.000 1.083 236 L CA 1.092 55.936 54.840 0.007 0.000 0.752 236 L CB -0.629 41.437 42.059 0.011 0.000 0.899 236 L HN 0.243 nan 8.230 nan 0.000 0.433 237 A N -0.183 122.624 122.820 -0.022 0.000 1.902 237 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 237 A C 2.353 179.878 177.584 -0.099 0.000 1.181 237 A CA 1.641 53.625 52.037 -0.087 0.000 0.623 237 A CB -0.767 18.208 19.000 -0.041 0.000 0.818 237 A HN 0.173 nan 8.150 nan 0.000 0.443 238 V N 0.225 120.125 119.914 -0.024 0.000 2.295 238 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 238 V C 2.580 178.679 176.094 0.008 0.000 1.049 238 V CA 1.994 64.302 62.300 0.013 0.000 1.024 238 V CB -0.765 31.113 31.823 0.091 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.265 120.960 121.223 0.004 0.000 2.046 239 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 239 L C 2.588 179.441 176.870 -0.029 0.000 1.077 239 L CA 2.048 56.887 54.840 -0.001 0.000 0.747 239 L CB -0.623 41.438 42.059 0.002 0.000 0.896 239 L HN 0.330 nan 8.230 nan 0.000 0.432 240 K N 0.711 121.072 120.400 -0.066 0.000 2.026 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 240 K C 2.151 178.682 176.600 -0.114 0.000 1.048 240 K CA 1.276 57.505 56.287 -0.098 0.000 0.929 240 K CB -0.083 32.321 32.500 -0.159 0.000 0.713 240 K HN 0.201 nan 8.250 nan 0.000 0.439 241 L N 0.936 122.069 121.223 -0.149 0.000 2.131 241 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 241 L C 2.476 179.323 176.870 -0.038 0.000 1.092 241 L CA 1.397 56.167 54.840 -0.117 0.000 0.759 241 L CB -0.623 41.359 42.059 -0.129 0.000 0.903 241 L HN 0.453 nan 8.230 nan 0.000 0.435 242 N N 0.197 118.891 118.700 -0.010 0.000 2.106 242 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 242 N C 1.717 177.231 175.510 0.007 0.000 1.029 242 N CA 1.021 54.084 53.050 0.021 0.000 0.848 242 N CB 0.136 38.646 38.487 0.039 0.000 1.007 242 N HN 0.366 nan 8.380 nan 0.000 0.423 243 E N 0.077 120.273 120.200 -0.006 0.000 2.204 243 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 243 E C 1.321 177.917 176.600 -0.007 0.000 0.989 243 E CA 0.755 57.151 56.400 -0.007 0.000 0.824 243 E CB 0.151 29.844 29.700 -0.011 0.000 0.756 243 E HN 0.516 nan 8.360 nan 0.000 0.477 244 Q N -0.835 118.957 119.800 -0.013 0.000 2.403 244 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 244 Q C 0.907 176.908 176.000 0.003 0.000 0.932 244 Q CA 0.400 56.199 55.803 -0.006 0.000 0.945 244 Q CB 0.982 29.713 28.738 -0.012 0.000 1.045 244 Q HN 0.362 nan 8.270 nan 0.000 0.511 245 G N 1.411 110.215 108.800 0.006 0.000 2.162 245 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 245 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 245 G C 0.588 175.501 174.900 0.023 0.000 0.976 245 G CA 0.472 45.582 45.100 0.016 0.000 0.655 245 G HN 0.394 nan 8.290 nan 0.000 0.533 246 L N 0.392 121.623 121.223 0.014 0.000 2.046 246 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 246 L C 2.749 179.632 176.870 0.020 0.000 1.077 246 L CA 2.578 57.425 54.840 0.012 0.000 0.747 246 L CB -0.417 41.637 42.059 -0.009 0.000 0.896 246 L HN 0.399 nan 8.230 nan 0.000 0.432 247 L N -0.621 120.625 121.223 0.038 0.000 2.042 247 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 247 L C 2.268 179.219 176.870 0.136 0.000 1.076 247 L CA 1.433 56.330 54.840 0.095 0.000 0.749 247 L CB -1.011 41.143 42.059 0.158 0.000 0.893 247 L HN 0.324 nan 8.230 nan 0.000 0.432 248 D N 0.255 120.711 120.400 0.094 0.000 2.144 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 248 D C 2.192 178.555 176.300 0.105 0.000 0.978 248 D CA 1.093 55.145 54.000 0.087 0.000 0.833 248 D CB -0.004 40.826 40.800 0.049 0.000 0.961 248 D HN 0.331 nan 8.370 nan 0.000 0.470 249 K N 0.384 120.836 120.400 0.086 0.000 2.057 249 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 249 K C 2.351 179.030 176.600 0.131 0.000 1.050 249 K CA 0.473 56.811 56.287 0.086 0.000 0.935 249 K CB -0.066 32.465 32.500 0.053 0.000 0.715 249 K HN 0.139 nan 8.250 nan 0.000 0.439 250 L N 1.072 122.381 121.223 0.143 0.000 2.093 250 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 250 L C 2.614 179.796 176.870 0.521 0.000 1.085 250 L CA 1.193 56.177 54.840 0.240 0.000 0.755 250 L CB -0.343 41.685 42.059 -0.053 0.000 0.904 250 L HN 0.191 nan 8.230 nan 0.000 0.435 251 K N 0.222 120.890 120.400 0.446 0.000 2.057 251 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 251 K C 1.936 178.806 176.600 0.451 0.000 1.050 251 K CA 1.249 57.757 56.287 0.369 0.000 0.935 251 K CB 0.072 32.566 32.500 -0.011 0.000 0.715 251 K HN 0.275 nan 8.250 nan 0.000 0.439 252 N N 1.398 120.306 118.700 0.347 0.000 2.120 252 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 252 N C 1.642 177.338 175.510 0.310 0.000 1.024 252 N CA 1.128 54.407 53.050 0.382 0.000 0.852 252 N CB -0.158 38.460 38.487 0.218 0.000 1.003 252 N HN 0.303 nan 8.380 nan 0.000 0.424 253 K N -0.014 120.499 120.400 0.189 0.000 2.026 253 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 253 K C 1.578 178.094 176.600 -0.140 0.000 1.048 253 K CA 1.334 57.587 56.287 -0.058 0.000 0.929 253 K CB -0.147 32.214 32.500 -0.232 0.000 0.713 253 K HN 0.181 nan 8.250 nan 0.000 0.439 254 W N -0.893 120.611 121.300 0.340 0.000 2.737 254 W HA 0.081 4.741 4.660 -0.000 0.000 0.262 254 W C 1.943 178.601 176.519 0.233 0.000 1.282 254 W CA -0.554 56.949 57.345 0.264 0.000 1.386 254 W CB 0.043 29.647 29.460 0.240 0.000 1.099 254 W HN 0.187 nan 8.180 nan 0.000 0.621 255 W N -1.550 119.859 121.300 0.182 0.000 2.674 255 W HA -0.055 4.605 4.660 -0.000 0.000 0.298 255 W C 1.683 178.008 176.519 -0.322 0.000 1.115 255 W CA 1.011 58.304 57.345 -0.086 0.000 1.532 255 W CB -0.946 28.250 29.460 -0.441 0.000 1.142 255 W HN -0.122 nan 8.180 nan 0.000 0.528 256 Y N 0.343 120.870 120.300 0.379 0.000 2.343 256 Y HA -0.040 4.510 4.550 -0.000 0.000 0.294 256 Y C 2.020 177.989 175.900 0.115 0.000 1.122 256 Y CA 0.564 58.785 58.100 0.201 0.000 1.173 256 Y CB -1.025 37.536 38.460 0.168 0.000 1.077 256 Y HN -0.201 nan 8.280 nan 0.000 0.542 257 D N 0.704 121.242 120.400 0.230 0.000 2.228 257 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 257 D C 1.049 177.378 176.300 0.048 0.000 0.988 257 D CA 1.501 55.563 54.000 0.102 0.000 0.864 257 D CB -0.161 40.659 40.800 0.033 0.000 0.928 257 D HN 0.344 nan 8.370 nan 0.000 0.469 258 K N -0.206 120.223 120.400 0.047 0.000 2.399 258 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 258 K C 0.823 177.429 176.600 0.011 0.000 1.023 258 K CA -0.259 56.040 56.287 0.020 0.000 1.127 258 K CB 1.366 33.880 32.500 0.023 0.000 0.856 258 K HN -0.042 nan 8.250 nan 0.000 0.514 259 G N 1.719 110.532 108.800 0.022 0.000 2.491 259 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.238 259 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.238 259 G C 0.087 174.978 174.900 -0.014 0.000 1.277 259 G CA -0.237 44.851 45.100 -0.020 0.000 0.851 259 G HN 0.340 nan 8.290 nan 0.000 0.573 260 E N 0.137 120.310 120.200 -0.046 0.000 2.660 260 E HA 0.189 4.539 4.350 -0.000 0.000 0.216 260 E C 0.136 176.726 176.600 -0.017 0.000 0.986 260 E CA -0.416 55.968 56.400 -0.027 0.000 1.037 260 E CB 0.399 30.076 29.700 -0.039 0.000 1.041 260 E HN 0.326 nan 8.360 nan 0.000 0.480 261 c N 0.000 118.594 118.600 -0.010 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.331 56.329 0.003 0.000 1.963 261 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568