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 2zy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IXXXXXIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 T N -1.022 113.568 114.554 0.061 0.000 2.754 2 T HA 0.494 4.844 4.350 -0.001 0.000 0.286 2 T C 1.314 176.053 174.700 0.065 0.000 0.997 2 T CA -0.547 61.589 62.100 0.059 0.000 0.982 2 T CB 1.264 70.169 68.868 0.062 0.000 1.027 2 T HN 0.712 nan 8.240 nan 0.000 0.529 3 M N -0.029 119.607 119.600 0.059 0.000 2.132 3 M HA -0.012 4.468 4.480 -0.001 0.000 0.263 3 M C 2.330 178.670 176.300 0.066 0.000 1.065 3 M CA 1.531 56.865 55.300 0.057 0.000 1.122 3 M CB -0.440 32.192 32.600 0.053 0.000 1.365 3 M HN 0.686 nan 8.290 nan 0.000 0.411 4 M N 0.770 120.413 119.600 0.072 0.000 2.159 4 M HA -0.180 4.300 4.480 -0.001 0.000 0.263 4 M C 1.237 177.650 176.300 0.188 0.000 1.063 4 M CA 1.825 57.169 55.300 0.074 0.000 1.110 4 M CB -0.482 32.131 32.600 0.023 0.000 1.374 4 M HN 0.103 nan 8.290 nan 0.000 0.411 5 D N -0.353 120.154 120.400 0.178 0.000 2.117 5 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 5 D C 1.996 178.433 176.300 0.230 0.000 0.987 5 D CA 1.594 55.734 54.000 0.233 0.000 0.829 5 D CB -0.324 40.565 40.800 0.149 0.000 0.961 5 D HN 0.446 nan 8.370 nan 0.000 0.460 6 M N 0.569 120.256 119.600 0.145 0.000 2.117 6 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 6 M C 1.737 178.118 176.300 0.135 0.000 1.065 6 M CA 0.977 56.348 55.300 0.118 0.000 1.114 6 M CB -0.210 32.429 32.600 0.064 0.000 1.361 6 M HN -0.050 nan 8.290 nan 0.000 0.408 7 N N 0.353 119.107 118.700 0.089 0.000 2.084 7 N HA -0.119 4.620 4.740 -0.001 0.000 0.190 7 N C 1.535 177.082 175.510 0.061 0.000 1.030 7 N CA 1.515 54.583 53.050 0.029 0.000 0.849 7 N CB -0.544 37.866 38.487 -0.127 0.000 1.012 7 N HN 0.273 nan 8.380 nan 0.000 0.423 8 F N 1.493 121.560 119.950 0.194 0.000 2.234 8 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 8 F C 2.367 178.338 175.800 0.284 0.000 1.087 8 F CA 0.817 58.994 58.000 0.295 0.000 1.340 8 F CB -0.217 38.976 39.000 0.322 0.000 1.031 8 F HN 0.007 nan 8.300 nan 0.000 0.500 9 K N -0.615 120.001 120.400 0.360 0.000 2.097 9 K HA -0.261 4.058 4.320 -0.001 0.000 0.206 9 K C 2.216 178.890 176.600 0.124 0.000 1.049 9 K CA 1.450 57.846 56.287 0.182 0.000 0.933 9 K CB -0.520 32.072 32.500 0.153 0.000 0.717 9 K HN 0.288 nan 8.250 nan 0.000 0.442 10 Y N 0.917 121.241 120.300 0.040 0.000 2.181 10 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 10 Y C 2.055 177.969 175.900 0.023 0.000 1.146 10 Y CA 1.356 59.461 58.100 0.009 0.000 1.164 10 Y CB -0.618 37.847 38.460 0.009 0.000 0.982 10 Y HN 0.155 nan 8.280 nan 0.000 0.515 11 C N -0.230 119.052 119.300 -0.031 0.000 2.429 11 C HA -0.208 4.252 4.460 -0.001 0.000 0.277 11 C C 2.700 177.649 174.990 -0.068 0.000 1.262 11 C CA 1.647 60.625 59.018 -0.067 0.000 1.733 11 C CB -1.667 26.179 27.740 0.177 0.000 2.010 11 C HN 0.722 nan 8.230 nan 0.000 0.483 12 H N 0.926 119.788 119.070 -0.346 0.000 2.319 12 H HA -0.195 4.360 4.556 -0.001 0.000 0.299 12 H C 2.463 177.495 175.328 -0.493 0.000 1.092 12 H CA 1.764 57.282 56.048 -0.883 0.000 1.302 12 H CB -0.140 28.734 29.762 -1.480 0.000 1.373 12 H HN 0.434 nan 8.280 nan 0.000 0.497 13 K N 0.707 120.923 120.400 -0.307 0.000 2.044 13 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 13 K C 2.197 178.690 176.600 -0.178 0.000 1.049 13 K CA 1.940 58.071 56.287 -0.260 0.000 0.927 13 K CB -0.135 32.283 32.500 -0.138 0.000 0.713 13 K HN 0.362 nan 8.250 nan 0.000 0.443 14 I N 0.839 121.301 120.570 -0.180 0.000 2.226 14 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 14 I C 2.711 178.914 176.117 0.142 0.000 1.100 14 I CA 1.206 62.497 61.300 -0.015 0.000 1.374 14 I CB -0.156 37.774 38.000 -0.117 0.000 1.057 14 I HN 0.360 nan 8.210 nan 0.000 0.413 15 M N 0.693 120.307 119.600 0.024 0.000 2.156 15 M HA -0.219 4.261 4.480 -0.001 0.000 0.264 15 M C 2.336 178.538 176.300 -0.163 0.000 1.067 15 M CA 1.782 56.995 55.300 -0.145 0.000 1.131 15 M CB -0.079 32.414 32.600 -0.177 0.000 1.368 15 M HN -0.007 nan 8.290 nan 0.000 0.416 16 K N 0.036 120.353 120.400 -0.138 0.000 2.097 16 K HA -0.213 4.107 4.320 -0.001 0.000 0.205 16 K C 1.989 178.514 176.600 -0.125 0.000 1.050 16 K CA 1.381 57.585 56.287 -0.138 0.000 0.938 16 K CB 0.057 32.412 32.500 -0.242 0.000 0.718 16 K HN 0.093 nan 8.250 nan 0.000 0.442 17 K N 0.005 120.327 120.400 -0.130 0.000 2.026 17 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 17 K C 1.667 178.076 176.600 -0.319 0.000 1.048 17 K CA 1.842 57.999 56.287 -0.216 0.000 0.929 17 K CB -0.112 32.255 32.500 -0.221 0.000 0.713 17 K HN 0.317 nan 8.250 nan 0.000 0.439 18 H N -2.269 116.814 119.070 0.021 0.000 2.497 18 H HA 0.246 4.801 4.556 -0.000 0.000 0.282 18 H C -0.042 175.335 175.328 0.082 0.000 1.003 18 H CA 0.873 56.976 56.048 0.091 0.000 1.307 18 H CB 0.621 30.518 29.762 0.224 0.000 1.437 18 H HN -0.032 nan 8.280 nan 0.000 0.544 19 S N 0.621 116.364 115.700 0.071 0.000 2.524 19 S HA 0.161 4.631 4.470 -0.001 0.000 0.227 19 S C 0.611 175.190 174.600 -0.035 0.000 1.304 19 S CA -0.739 57.473 58.200 0.020 0.000 1.185 19 S CB 0.099 63.335 63.200 0.060 0.000 1.104 19 S HN 0.095 nan 8.310 nan 0.000 0.475 20 K N 1.623 122.003 120.400 -0.034 0.000 2.152 20 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 20 K C 1.846 178.454 176.600 0.014 0.000 1.048 20 K CA 1.178 57.459 56.287 -0.009 0.000 0.933 20 K CB -0.383 32.103 32.500 -0.023 0.000 0.721 20 K HN 0.526 nan 8.250 nan 0.000 0.447 21 S N 0.899 116.554 115.700 -0.075 0.000 2.345 21 S HA -0.052 4.418 4.470 -0.001 0.000 0.220 21 S C 1.826 176.416 174.600 -0.017 0.000 1.031 21 S CA 1.058 59.193 58.200 -0.109 0.000 0.996 21 S CB -0.291 62.785 63.200 -0.207 0.000 0.882 21 S HN 0.160 nan 8.310 nan 0.000 0.445 22 F N 2.594 122.601 119.950 0.095 0.000 2.186 22 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 22 F C 2.849 178.745 175.800 0.160 0.000 1.090 22 F CA 0.695 58.762 58.000 0.113 0.000 1.307 22 F CB -1.392 37.709 39.000 0.168 0.000 1.019 22 F HN 0.237 nan 8.300 nan 0.000 0.489 23 S N -0.769 115.079 115.700 0.247 0.000 2.368 23 S HA -0.277 4.193 4.470 -0.001 0.000 0.224 23 S C 2.019 176.725 174.600 0.176 0.000 1.029 23 S CA 0.925 59.257 58.200 0.220 0.000 0.988 23 S CB -1.520 61.750 63.200 0.117 0.000 0.838 23 S HN 0.432 nan 8.310 nan 0.000 0.462 24 Y N 2.693 123.001 120.300 0.014 0.000 2.114 24 Y HA -0.162 4.388 4.550 -0.001 0.000 0.282 24 Y C 2.653 178.466 175.900 -0.145 0.000 1.165 24 Y CA 1.508 59.572 58.100 -0.060 0.000 1.148 24 Y CB -0.783 37.630 38.460 -0.079 0.000 0.972 24 Y HN 0.371 nan 8.280 nan 0.000 0.504 25 A N -0.773 122.053 122.820 0.009 0.000 1.855 25 A HA -0.063 4.257 4.320 -0.001 0.000 0.213 25 A C 1.910 179.315 177.584 -0.299 0.000 1.195 25 A CA 1.287 53.176 52.037 -0.248 0.000 0.610 25 A CB -1.285 17.494 19.000 -0.369 0.000 0.837 25 A HN 0.446 nan 8.150 nan 0.000 0.444 26 F N 1.050 121.001 119.950 0.002 0.000 2.365 26 F HA -0.095 4.431 4.527 -0.000 0.000 0.300 26 F C 1.519 177.294 175.800 -0.042 0.000 1.090 26 F CA 1.163 59.139 58.000 -0.039 0.000 1.408 26 F CB -0.441 38.551 39.000 -0.014 0.000 1.060 26 F HN 0.192 nan 8.300 nan 0.000 0.534 27 D N 0.071 120.569 120.400 0.163 0.000 2.351 27 D HA -0.084 4.556 4.640 -0.001 0.000 0.216 27 D C 2.068 178.359 176.300 -0.014 0.000 0.968 27 D CA 0.784 54.868 54.000 0.140 0.000 0.899 27 D CB -0.262 40.641 40.800 0.171 0.000 0.907 27 D HN 0.285 nan 8.370 nan 0.000 0.514 28 L N -0.185 120.976 121.223 -0.103 0.000 2.554 28 L HA 0.094 4.434 4.340 -0.001 0.000 0.226 28 L C 0.965 177.782 176.870 -0.089 0.000 1.137 28 L CA -0.070 54.691 54.840 -0.133 0.000 0.863 28 L CB -0.047 41.870 42.059 -0.237 0.000 0.985 28 L HN -0.046 nan 8.230 nan 0.000 0.451 29 L N 0.130 121.305 121.223 -0.079 0.000 2.472 29 L HA 0.176 4.516 4.340 -0.001 0.000 0.260 29 L C -1.857 174.937 176.870 -0.126 0.000 1.209 29 L CA -1.798 52.987 54.840 -0.092 0.000 0.817 29 L CB -0.011 41.993 42.059 -0.093 0.000 1.106 29 L HN -0.211 nan 8.230 nan 0.000 0.479 30 P HA -0.038 nan 4.420 nan 0.000 0.268 30 P C 0.196 177.375 177.300 -0.202 0.000 1.208 30 P CA -0.032 62.989 63.100 -0.130 0.000 0.777 30 P CB 0.614 32.246 31.700 -0.113 0.000 0.875 31 E N 1.925 122.007 120.200 -0.197 0.000 2.086 31 E HA -0.286 4.064 4.350 -0.001 0.000 0.205 31 E C 1.068 177.443 176.600 -0.375 0.000 1.027 31 E CA 2.156 58.392 56.400 -0.273 0.000 0.830 31 E CB -0.613 28.971 29.700 -0.193 0.000 0.751 31 E HN 0.404 nan 8.360 nan 0.000 0.456 32 D N -0.474 119.748 120.400 -0.296 0.000 2.178 32 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 32 D C 1.990 178.083 176.300 -0.345 0.000 0.980 32 D CA 1.048 54.855 54.000 -0.321 0.000 0.842 32 D CB -0.195 40.468 40.800 -0.230 0.000 0.948 32 D HN 0.395 nan 8.370 nan 0.000 0.472 33 Q N -0.096 119.522 119.800 -0.304 0.000 2.123 33 Q HA -0.020 4.320 4.340 -0.001 0.000 0.196 33 Q C 2.236 177.992 176.000 -0.407 0.000 0.958 33 Q CA 0.667 56.298 55.803 -0.287 0.000 0.841 33 Q CB 0.021 28.635 28.738 -0.206 0.000 0.915 33 Q HN 0.335 nan 8.270 nan 0.000 0.455 34 R N 0.989 121.183 120.500 -0.510 0.000 2.120 34 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 34 R C 1.707 177.188 176.300 -1.364 0.000 1.123 34 R CA 1.309 56.942 56.100 -0.779 0.000 0.975 34 R CB -0.228 29.636 30.300 -0.726 0.000 0.866 34 R HN 0.031 nan 8.270 nan 0.000 0.446 35 K N 0.914 120.561 120.400 -1.255 0.000 2.057 35 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 35 K C 2.331 178.676 176.600 -0.425 0.000 1.049 35 K CA 1.580 57.182 56.287 -1.141 0.000 0.931 35 K CB -0.211 31.570 32.500 -1.197 0.000 0.714 35 K HN 0.313 nan 8.250 nan 0.000 0.440 36 A N 0.847 123.462 122.820 -0.341 0.000 1.933 36 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 36 A C 2.333 179.873 177.584 -0.073 0.000 1.175 36 A CA 1.360 53.357 52.037 -0.067 0.000 0.628 36 A CB -0.599 18.337 19.000 -0.108 0.000 0.814 36 A HN 0.077 nan 8.150 nan 0.000 0.444 37 V N -1.361 118.411 119.914 -0.237 0.000 2.343 37 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 37 V C 2.431 178.560 176.094 0.058 0.000 1.051 37 V CA 1.679 63.848 62.300 -0.218 0.000 1.036 37 V CB -0.996 30.571 31.823 -0.426 0.000 0.654 37 V HN 0.779 nan 8.190 nan 0.000 0.451 38 W N 0.317 121.614 121.300 -0.004 0.000 2.338 38 W HA -0.166 4.494 4.660 -0.001 0.000 0.304 38 W C 2.728 179.327 176.519 0.134 0.000 1.212 38 W CA 1.451 58.844 57.345 0.080 0.000 1.264 38 W CB -1.619 27.903 29.460 0.102 0.000 1.142 38 W HN 0.318 nan 8.180 nan 0.000 0.512 39 A N 0.284 123.348 122.820 0.406 0.000 1.877 39 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 39 A C 2.074 179.747 177.584 0.149 0.000 1.186 39 A CA 1.869 54.048 52.037 0.237 0.000 0.620 39 A CB -0.993 18.154 19.000 0.245 0.000 0.822 39 A HN 0.212 nan 8.150 nan 0.000 0.443 40 I N -2.107 118.547 120.570 0.140 0.000 2.226 40 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 40 I C 2.478 178.649 176.117 0.091 0.000 1.100 40 I CA 1.727 63.099 61.300 0.121 0.000 1.374 40 I CB -0.398 37.606 38.000 0.008 0.000 1.057 40 I HN 0.525 nan 8.210 nan 0.000 0.413 41 Y N 1.650 121.956 120.300 0.009 0.000 2.200 41 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 41 Y C 2.520 178.428 175.900 0.012 0.000 1.137 41 Y CA 1.330 59.432 58.100 0.003 0.000 1.163 41 Y CB -0.298 38.183 38.460 0.033 0.000 0.988 41 Y HN 0.109 nan 8.280 nan 0.000 0.518 42 A N -0.718 122.214 122.820 0.187 0.000 1.902 42 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 42 A C 2.335 179.878 177.584 -0.068 0.000 1.181 42 A CA 2.007 54.078 52.037 0.056 0.000 0.623 42 A CB -1.309 17.701 19.000 0.016 0.000 0.818 42 A HN 0.325 nan 8.150 nan 0.000 0.443 43 V N -0.831 119.041 119.914 -0.070 0.000 2.295 43 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 43 V C 2.649 178.660 176.094 -0.137 0.000 1.049 43 V CA 2.084 64.301 62.300 -0.139 0.000 1.024 43 V CB -1.011 30.671 31.823 -0.235 0.000 0.648 43 V HN 0.716 nan 8.190 nan 0.000 0.447 44 C N -0.450 118.776 119.300 -0.124 0.000 2.440 44 C HA -0.101 4.359 4.460 -0.001 0.000 0.278 44 C C 2.913 177.743 174.990 -0.265 0.000 1.295 44 C CA 1.079 59.995 59.018 -0.170 0.000 1.738 44 C CB -1.028 26.573 27.740 -0.231 0.000 1.987 44 C HN 0.562 nan 8.230 nan 0.000 0.492 45 R N 1.700 121.971 120.500 -0.381 0.000 2.081 45 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 45 R C 2.190 178.374 176.300 -0.194 0.000 1.131 45 R CA 1.560 57.450 56.100 -0.351 0.000 0.960 45 R CB -0.328 29.767 30.300 -0.343 0.000 0.856 45 R HN 0.367 nan 8.270 nan 0.000 0.436 46 K N 0.142 120.475 120.400 -0.111 0.000 2.097 46 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 46 K C 2.152 178.783 176.600 0.052 0.000 1.050 46 K CA 1.501 57.803 56.287 0.025 0.000 0.938 46 K CB -0.264 32.316 32.500 0.133 0.000 0.718 46 K HN 0.302 nan 8.250 nan 0.000 0.442 47 I N 1.565 122.111 120.570 -0.041 0.000 2.179 47 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 47 I C 1.744 177.828 176.117 -0.055 0.000 1.088 47 I CA 1.267 62.530 61.300 -0.061 0.000 1.357 47 I CB -0.278 37.662 38.000 -0.099 0.000 1.051 47 I HN 0.079 nan 8.210 nan 0.000 0.409 48 D N 0.735 121.086 120.400 -0.082 0.000 2.149 48 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 48 D C 1.417 177.695 176.300 -0.037 0.000 0.990 48 D CA 1.297 55.258 54.000 -0.066 0.000 0.839 48 D CB -0.278 40.465 40.800 -0.096 0.000 0.948 48 D HN 0.354 nan 8.370 nan 0.000 0.460 49 D N -0.791 119.581 120.400 -0.047 0.000 2.349 49 D HA -0.008 4.631 4.640 -0.001 0.000 0.214 49 D C 1.971 178.264 176.300 -0.012 0.000 1.063 49 D CA 0.199 54.177 54.000 -0.036 0.000 0.847 49 D CB 0.129 40.882 40.800 -0.079 0.000 0.933 49 D HN 0.092 nan 8.370 nan 0.000 0.513 50 S N 0.501 116.222 115.700 0.035 0.000 2.372 50 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 50 S C 1.313 175.947 174.600 0.056 0.000 1.044 50 S CA 0.538 58.799 58.200 0.101 0.000 1.050 50 S CB -0.284 63.039 63.200 0.205 0.000 0.901 50 S HN 0.059 nan 8.310 nan 0.000 0.447 58 Q N 1.461 121.351 119.800 0.150 0.000 2.061 58 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 58 Q C 1.958 178.058 176.000 0.166 0.000 0.984 58 Q CA 2.749 58.637 55.803 0.142 0.000 0.846 58 Q CB -0.139 28.674 28.738 0.126 0.000 0.902 58 Q HN 0.658 nan 8.270 nan 0.000 0.421 59 F N 0.610 120.576 119.950 0.028 0.000 2.171 59 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 59 F C 1.891 177.684 175.800 -0.011 0.000 1.090 59 F CA 1.011 59.016 58.000 0.008 0.000 1.293 59 F CB -0.269 38.730 39.000 -0.002 0.000 1.013 59 F HN 0.188 nan 8.300 nan 0.000 0.486 60 L N 0.871 122.136 121.223 0.070 0.000 2.046 60 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 60 L C 1.856 178.655 176.870 -0.119 0.000 1.077 60 L CA 2.114 56.890 54.840 -0.107 0.000 0.747 60 L CB -1.249 40.719 42.059 -0.152 0.000 0.896 60 L HN 0.192 nan 8.230 nan 0.000 0.432 61 N N -1.386 117.332 118.700 0.029 0.000 2.166 61 N HA -0.214 4.526 4.740 -0.001 0.000 0.186 61 N C 1.709 177.201 175.510 -0.030 0.000 1.019 61 N CA 1.210 54.306 53.050 0.078 0.000 0.856 61 N CB -0.113 38.447 38.487 0.122 0.000 0.993 61 N HN 0.548 nan 8.380 nan 0.000 0.426 62 Q N 0.760 120.503 119.800 -0.095 0.000 2.050 62 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 62 Q C 2.093 177.959 176.000 -0.224 0.000 0.980 62 Q CA 1.028 56.746 55.803 -0.142 0.000 0.840 62 Q CB -0.079 28.555 28.738 -0.173 0.000 0.898 62 Q HN 0.446 nan 8.270 nan 0.000 0.424 63 I N 0.931 121.270 120.570 -0.385 0.000 2.163 63 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 63 I C 2.568 178.562 176.117 -0.206 0.000 1.085 63 I CA 1.244 62.316 61.300 -0.379 0.000 1.347 63 I CB -0.290 37.446 38.000 -0.440 0.000 1.044 63 I HN 0.179 nan 8.210 nan 0.000 0.408 64 K N 1.141 121.465 120.400 -0.128 0.000 2.063 64 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 64 K C 1.946 178.533 176.600 -0.023 0.000 1.048 64 K CA 1.682 57.955 56.287 -0.022 0.000 0.928 64 K CB -0.032 32.477 32.500 0.015 0.000 0.713 64 K HN 0.345 nan 8.250 nan 0.000 0.442 65 E N 0.308 120.482 120.200 -0.044 0.000 2.106 65 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 65 E C 1.667 178.252 176.600 -0.024 0.000 0.984 65 E CA 1.182 57.561 56.400 -0.034 0.000 0.806 65 E CB 0.017 29.704 29.700 -0.021 0.000 0.750 65 E HN 0.357 nan 8.360 nan 0.000 0.458 66 D N 0.746 121.134 120.400 -0.021 0.000 2.097 66 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 66 D C 1.954 178.245 176.300 -0.015 0.000 0.989 66 D CA 0.885 54.913 54.000 0.046 0.000 0.827 66 D CB -0.159 40.615 40.800 -0.042 0.000 0.966 66 D HN 0.187 nan 8.370 nan 0.000 0.456 67 I N 0.617 121.152 120.570 -0.058 0.000 2.315 67 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 67 I C 2.402 178.553 176.117 0.058 0.000 1.117 67 I CA 0.962 62.266 61.300 0.006 0.000 1.404 67 I CB -0.238 37.767 38.000 0.008 0.000 1.071 67 I HN 0.001 nan 8.210 nan 0.000 0.419 68 Q N 0.217 120.051 119.800 0.058 0.000 2.124 68 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 68 Q C 2.435 178.353 176.000 -0.136 0.000 0.977 68 Q CA 1.761 57.550 55.803 -0.025 0.000 0.850 68 Q CB -0.058 28.629 28.738 -0.085 0.000 0.901 68 Q HN 0.415 nan 8.270 nan 0.000 0.429 69 S N 0.534 116.148 115.700 -0.144 0.000 2.382 69 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 69 S C 1.866 176.268 174.600 -0.330 0.000 1.027 69 S CA 0.855 58.884 58.200 -0.284 0.000 0.991 69 S CB -0.105 62.770 63.200 -0.541 0.000 0.823 69 S HN 0.298 nan 8.310 nan 0.000 0.469 70 I N 1.214 121.663 120.570 -0.201 0.000 2.286 70 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 70 I C 2.671 178.668 176.117 -0.200 0.000 1.104 70 I CA 1.168 62.443 61.300 -0.042 0.000 1.397 70 I CB -0.293 37.781 38.000 0.122 0.000 1.072 70 I HN 0.364 nan 8.210 nan 0.000 0.417 71 E N 1.537 121.387 120.200 -0.584 0.000 2.051 71 E HA -0.304 4.046 4.350 -0.001 0.000 0.192 71 E C 2.238 178.535 176.600 -0.506 0.000 0.991 71 E CA 1.522 57.273 56.400 -1.082 0.000 0.799 71 E CB 0.031 28.970 29.700 -1.269 0.000 0.748 71 E HN 0.304 nan 8.360 nan 0.000 0.449 72 K N -0.984 119.177 120.400 -0.398 0.000 2.062 72 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 72 K C -0.128 176.092 176.600 -0.633 0.000 1.051 72 K CA 0.903 56.887 56.287 -0.505 0.000 0.941 72 K CB 0.202 32.382 32.500 -0.533 0.000 0.719 72 K HN 0.120 nan 8.250 nan 0.000 0.440 73 Y N 0.343 120.663 120.300 0.034 0.000 2.584 73 Y HA 0.252 4.802 4.550 -0.001 0.000 0.358 73 Y C -2.078 173.928 175.900 0.177 0.000 1.028 73 Y CA -2.517 55.663 58.100 0.134 0.000 1.148 73 Y CB 1.545 40.129 38.460 0.206 0.000 1.126 73 Y HN 0.110 nan 8.280 nan 0.000 0.658 74 P HA -0.168 nan 4.420 nan 0.000 0.222 74 P C 0.328 177.469 177.300 -0.266 0.000 1.147 74 P CA 1.618 64.669 63.100 -0.082 0.000 0.790 74 P CB 0.236 31.784 31.700 -0.254 0.000 0.780 75 Y N -0.662 119.727 120.300 0.149 0.000 2.607 75 Y HA 0.252 4.801 4.550 -0.001 0.000 0.266 75 Y C 1.097 177.021 175.900 0.041 0.000 1.178 75 Y CA -0.303 57.849 58.100 0.087 0.000 1.226 75 Y CB 0.099 38.597 38.460 0.063 0.000 1.144 75 Y HN -0.116 nan 8.280 nan 0.000 0.528 76 E N -0.300 119.939 120.200 0.065 0.000 2.222 76 E HA 0.130 4.480 4.350 -0.001 0.000 0.267 76 E C -1.353 174.992 176.600 -0.424 0.000 0.963 76 E CA -1.095 55.220 56.400 -0.141 0.000 0.837 76 E CB 1.798 31.364 29.700 -0.224 0.000 1.183 76 E HN 0.196 nan 8.360 nan 0.000 0.403 77 Y N 2.397 122.453 120.300 -0.408 0.000 2.335 77 Y HA 0.086 4.635 4.550 -0.001 0.000 0.331 77 Y C -0.209 175.315 175.900 -0.626 0.000 1.094 77 Y CA 0.141 57.991 58.100 -0.415 0.000 1.253 77 Y CB 0.454 38.782 38.460 -0.220 0.000 1.203 77 Y HN 0.344 nan 8.280 nan 0.000 0.508 78 H N 4.836 123.301 119.070 -1.009 0.000 2.495 78 H HA 0.225 4.781 4.556 -0.001 0.000 0.348 78 H C -0.962 173.614 175.328 -1.252 0.000 1.113 78 H CA -0.859 54.604 56.048 -0.976 0.000 1.195 78 H CB 1.175 30.184 29.762 -1.254 0.000 1.521 78 H HN 0.715 nan 8.280 nan 0.000 0.509 79 H N 2.578 121.372 119.070 -0.460 0.000 2.908 79 H HA 0.122 4.678 4.556 -0.000 0.000 0.269 79 H C -0.243 174.965 175.328 -0.200 0.000 1.303 79 H CA -0.256 55.648 56.048 -0.240 0.000 1.341 79 H CB -0.705 29.040 29.762 -0.028 0.000 1.519 79 H HN 0.284 nan 8.280 nan 0.000 0.505 80 F N 1.198 121.134 119.950 -0.022 0.000 2.563 80 F HA -0.022 4.504 4.527 -0.001 0.000 0.363 80 F C 1.673 177.475 175.800 0.003 0.000 1.123 80 F CA 0.230 58.212 58.000 -0.030 0.000 1.307 80 F CB 0.800 39.755 39.000 -0.074 0.000 1.115 80 F HN 0.572 nan 8.300 nan 0.000 0.592 81 Q N 1.084 120.997 119.800 0.187 0.000 2.339 81 Q HA -0.021 4.318 4.340 -0.001 0.000 0.205 81 Q C 1.772 177.812 176.000 0.068 0.000 0.925 81 Q CA 0.979 56.843 55.803 0.103 0.000 0.898 81 Q CB 0.104 28.875 28.738 0.055 0.000 1.013 81 Q HN 0.803 nan 8.270 nan 0.000 0.504 82 S N 0.625 116.312 115.700 -0.022 0.000 2.310 82 S HA -0.005 4.465 4.470 -0.001 0.000 0.176 82 S C 0.564 175.251 174.600 0.144 0.000 1.002 82 S CA 0.109 58.220 58.200 -0.148 0.000 1.105 82 S CB -0.168 62.631 63.200 -0.668 0.000 0.852 82 S HN 0.133 nan 8.310 nan 0.000 0.475 83 D N 0.317 120.758 120.400 0.068 0.000 2.461 83 D HA 0.334 4.974 4.640 -0.001 0.000 0.240 83 D C 0.794 177.110 176.300 0.027 0.000 1.094 83 D CA -0.482 53.610 54.000 0.154 0.000 0.868 83 D CB 1.326 42.275 40.800 0.248 0.000 1.062 83 D HN 0.384 nan 8.370 nan 0.000 0.530 84 R N 3.346 123.886 120.500 0.065 0.000 2.091 84 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 84 R C 1.789 178.092 176.300 0.005 0.000 1.136 84 R CA 1.233 57.379 56.100 0.078 0.000 0.959 84 R CB 0.240 30.617 30.300 0.129 0.000 0.856 84 R HN 0.379 nan 8.270 nan 0.000 0.437 85 R N 0.022 120.524 120.500 0.003 0.000 2.083 85 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 85 R C 2.366 178.666 176.300 0.000 0.000 1.137 85 R CA 1.880 57.983 56.100 0.005 0.000 0.951 85 R CB -0.339 29.942 30.300 -0.032 0.000 0.851 85 R HN 0.313 nan 8.270 nan 0.000 0.434 86 I N 0.253 120.848 120.570 0.041 0.000 2.252 86 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 86 I C 2.302 178.276 176.117 -0.239 0.000 1.102 86 I CA 0.953 62.216 61.300 -0.061 0.000 1.385 86 I CB -0.152 37.831 38.000 -0.027 0.000 1.064 86 I HN 0.155 nan 8.210 nan 0.000 0.414 87 M N -0.375 118.985 119.600 -0.399 0.000 2.229 87 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 87 M C 2.345 178.282 176.300 -0.604 0.000 1.063 87 M CA 1.517 56.346 55.300 -0.787 0.000 1.114 87 M CB -0.767 30.808 32.600 -1.710 0.000 1.387 87 M HN 0.245 nan 8.290 nan 0.000 0.420 88 M N -0.106 119.324 119.600 -0.282 0.000 2.117 88 M HA -0.098 4.382 4.480 -0.001 0.000 0.262 88 M C 2.357 178.619 176.300 -0.064 0.000 1.065 88 M CA 1.689 56.996 55.300 0.012 0.000 1.114 88 M CB -1.400 31.237 32.600 0.061 0.000 1.361 88 M HN 0.289 nan 8.290 nan 0.000 0.408 89 A N 0.031 122.700 122.820 -0.252 0.000 1.898 89 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 89 A C 2.192 179.692 177.584 -0.139 0.000 1.181 89 A CA 1.210 52.945 52.037 -0.504 0.000 0.620 89 A CB -0.872 17.592 19.000 -0.892 0.000 0.819 89 A HN 0.420 nan 8.150 nan 0.000 0.442 90 L N -0.078 121.072 121.223 -0.122 0.000 2.046 90 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 90 L C 2.493 179.396 176.870 0.054 0.000 1.077 90 L CA 2.674 57.496 54.840 -0.031 0.000 0.747 90 L CB -0.677 41.294 42.059 -0.146 0.000 0.896 90 L HN 0.605 nan 8.230 nan 0.000 0.432 91 Q N -1.614 118.215 119.800 0.048 0.000 2.124 91 Q HA -0.305 4.035 4.340 -0.001 0.000 0.202 91 Q C 2.249 178.340 176.000 0.152 0.000 0.977 91 Q CA 1.844 57.728 55.803 0.134 0.000 0.850 91 Q CB -0.236 28.643 28.738 0.235 0.000 0.901 91 Q HN 0.744 nan 8.270 nan 0.000 0.429 92 H N -0.629 118.524 119.070 0.139 0.000 2.321 92 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 92 H C 1.831 177.354 175.328 0.326 0.000 1.087 92 H CA 2.007 58.208 56.048 0.255 0.000 1.319 92 H CB -0.099 29.877 29.762 0.356 0.000 1.379 92 H HN 0.116 nan 8.280 nan 0.000 0.501 93 V N 0.507 120.637 119.914 0.361 0.000 2.343 93 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 93 V C 2.669 178.834 176.094 0.117 0.000 1.051 93 V CA 1.687 64.139 62.300 0.253 0.000 1.036 93 V CB -1.195 30.754 31.823 0.210 0.000 0.654 93 V HN 0.682 nan 8.190 nan 0.000 0.451 94 A N -0.825 122.043 122.820 0.079 0.000 2.019 94 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 94 A C 2.103 179.657 177.584 -0.049 0.000 1.164 94 A CA 1.618 53.685 52.037 0.051 0.000 0.644 94 A CB -0.430 18.670 19.000 0.168 0.000 0.805 94 A HN 0.670 nan 8.150 nan 0.000 0.449 95 Q N -1.449 118.244 119.800 -0.179 0.000 2.435 95 Q HA -0.044 4.296 4.340 -0.001 0.000 0.207 95 Q C 1.022 176.735 176.000 -0.478 0.000 0.956 95 Q CA 0.918 56.479 55.803 -0.404 0.000 0.917 95 Q CB 0.050 28.471 28.738 -0.528 0.000 0.997 95 Q HN 0.822 nan 8.270 nan 0.000 0.497 96 H N -1.088 117.967 119.070 -0.025 0.000 3.205 96 H HA 0.276 4.832 4.556 -0.000 0.000 0.252 96 H C 0.061 175.388 175.328 -0.002 0.000 1.015 96 H CA 0.206 56.247 56.048 -0.011 0.000 1.192 96 H CB 1.072 30.801 29.762 -0.055 0.000 1.474 96 H HN -0.062 nan 8.280 nan 0.000 0.484 97 K N 1.517 121.964 120.400 0.079 0.000 2.443 97 K HA 0.283 4.603 4.320 -0.001 0.000 0.251 97 K C -0.328 176.284 176.600 0.019 0.000 0.972 97 K CA -0.899 55.410 56.287 0.037 0.000 0.833 97 K CB 1.854 34.360 32.500 0.009 0.000 1.317 97 K HN -0.033 nan 8.250 nan 0.000 0.441 98 N N 1.648 120.356 118.700 0.013 0.000 2.470 98 N HA 0.201 4.940 4.740 -0.001 0.000 0.268 98 N C -0.351 175.121 175.510 -0.063 0.000 1.136 98 N CA -0.112 52.948 53.050 0.017 0.000 0.961 98 N CB 0.653 39.170 38.487 0.049 0.000 1.067 98 N HN 0.338 nan 8.380 nan 0.000 0.468 99 I N 1.340 121.818 120.570 -0.154 0.000 2.378 99 I HA 0.199 4.369 4.170 -0.001 0.000 0.291 99 I C 0.416 176.233 176.117 -0.499 0.000 0.992 99 I CA -1.119 59.920 61.300 -0.435 0.000 1.154 99 I CB 1.146 38.679 38.000 -0.779 0.000 1.315 99 I HN 0.398 nan 8.210 nan 0.000 0.448 100 A N 6.250 128.836 122.820 -0.390 0.000 2.915 100 A HA 0.238 4.557 4.320 -0.001 0.000 0.292 100 A C 0.774 178.138 177.584 -0.368 0.000 1.632 100 A CA -0.135 51.744 52.037 -0.263 0.000 1.337 100 A CB -0.783 18.110 19.000 -0.177 0.000 1.111 100 A HN 0.599 nan 8.150 nan 0.000 0.569 101 F N 0.741 120.608 119.950 -0.139 0.000 2.171 101 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 101 F C 2.494 177.958 175.800 -0.560 0.000 1.090 101 F CA 1.977 59.819 58.000 -0.264 0.000 1.293 101 F CB -0.194 38.697 39.000 -0.182 0.000 1.013 101 F HN 0.592 nan 8.300 nan 0.000 0.486 102 Q N 0.335 120.083 119.800 -0.087 0.000 2.226 102 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 102 Q C 2.033 178.012 176.000 -0.035 0.000 0.975 102 Q CA 1.829 57.642 55.803 0.017 0.000 0.866 102 Q CB -0.452 28.355 28.738 0.116 0.000 0.915 102 Q HN 0.247 nan 8.270 nan 0.000 0.440 103 S N -0.584 115.031 115.700 -0.142 0.000 2.387 103 S HA -0.024 4.446 4.470 -0.001 0.000 0.226 103 S C 1.278 175.757 174.600 -0.202 0.000 1.026 103 S CA 0.788 58.889 58.200 -0.166 0.000 0.972 103 S CB -0.298 62.746 63.200 -0.260 0.000 0.814 103 S HN 0.404 nan 8.310 nan 0.000 0.477 104 F N 0.758 120.544 119.950 -0.273 0.000 2.186 104 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 104 F C 1.934 177.666 175.800 -0.113 0.000 1.090 104 F CA 0.607 58.460 58.000 -0.245 0.000 1.307 104 F CB -0.813 38.004 39.000 -0.305 0.000 1.019 104 F HN 0.226 nan 8.300 nan 0.000 0.489 105 Y N -0.313 120.118 120.300 0.218 0.000 2.373 105 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 105 Y C 2.156 178.124 175.900 0.113 0.000 1.129 105 Y CA 0.405 58.593 58.100 0.145 0.000 1.226 105 Y CB -1.438 37.106 38.460 0.140 0.000 1.000 105 Y HN 0.046 nan 8.280 nan 0.000 0.549 106 N N 0.042 118.867 118.700 0.208 0.000 2.188 106 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 106 N C 1.935 177.486 175.510 0.070 0.000 1.018 106 N CA 0.853 53.997 53.050 0.156 0.000 0.858 106 N CB -0.607 37.979 38.487 0.166 0.000 0.989 106 N HN 0.317 nan 8.380 nan 0.000 0.426 107 L N 1.068 122.294 121.223 0.004 0.000 2.027 107 L HA 0.046 4.386 4.340 -0.001 0.000 0.206 107 L C 1.882 178.747 176.870 -0.009 0.000 1.074 107 L CA 1.299 56.108 54.840 -0.052 0.000 0.745 107 L CB -0.570 41.450 42.059 -0.064 0.000 0.898 107 L HN 0.065 nan 8.230 nan 0.000 0.433 108 I N -0.144 120.445 120.570 0.032 0.000 2.226 108 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 108 I C 1.990 178.091 176.117 -0.028 0.000 1.100 108 I CA 1.362 62.621 61.300 -0.068 0.000 1.374 108 I CB -0.530 37.456 38.000 -0.023 0.000 1.057 108 I HN 0.296 nan 8.210 nan 0.000 0.413 109 D N 0.263 120.763 120.400 0.167 0.000 2.144 109 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 109 D C 2.217 178.666 176.300 0.248 0.000 0.984 109 D CA 1.449 55.633 54.000 0.307 0.000 0.834 109 D CB -0.271 40.682 40.800 0.254 0.000 0.955 109 D HN 0.277 nan 8.370 nan 0.000 0.465 110 T N 0.190 114.836 114.554 0.155 0.000 2.777 110 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 110 T C 2.211 177.018 174.700 0.178 0.000 1.040 110 T CA 0.549 62.746 62.100 0.162 0.000 1.141 110 T CB -0.154 68.745 68.868 0.051 0.000 0.868 110 T HN -0.022 nan 8.240 nan 0.000 0.444 111 V N 0.313 120.278 119.914 0.084 0.000 2.515 111 V HA -0.121 3.999 4.120 -0.001 0.000 0.250 111 V C 2.090 178.239 176.094 0.091 0.000 1.058 111 V CA 1.306 63.646 62.300 0.067 0.000 1.064 111 V CB -0.754 31.048 31.823 -0.036 0.000 0.675 111 V HN 0.436 nan 8.190 nan 0.000 0.461 112 Y N 1.111 121.450 120.300 0.065 0.000 2.114 112 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 112 Y C 2.477 178.344 175.900 -0.054 0.000 1.143 112 Y CA 1.461 59.579 58.100 0.029 0.000 1.135 112 Y CB -0.583 37.917 38.460 0.067 0.000 0.980 112 Y HN 0.198 nan 8.280 nan 0.000 0.499 113 K N -0.286 120.247 120.400 0.222 0.000 2.103 113 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 113 K C 1.638 178.242 176.600 0.007 0.000 1.048 113 K CA 1.807 58.176 56.287 0.137 0.000 0.930 113 K CB -0.395 32.249 32.500 0.241 0.000 0.716 113 K HN 0.233 nan 8.250 nan 0.000 0.444 114 D N 0.761 121.240 120.400 0.132 0.000 2.389 114 D HA -0.138 4.502 4.640 -0.001 0.000 0.221 114 D C 1.630 177.967 176.300 0.062 0.000 0.974 114 D CA 0.826 54.945 54.000 0.199 0.000 0.923 114 D CB 0.232 41.213 40.800 0.303 0.000 0.892 114 D HN 0.236 nan 8.370 nan 0.000 0.518 115 Q N -0.994 118.708 119.800 -0.164 0.000 2.046 115 Q HA -0.117 4.223 4.340 -0.001 0.000 0.200 115 Q C 0.444 176.357 176.000 -0.146 0.000 0.975 115 Q CA 1.088 56.774 55.803 -0.196 0.000 0.836 115 Q CB -0.060 28.486 28.738 -0.320 0.000 0.896 115 Q HN 0.630 nan 8.270 nan 0.000 0.428 116 H N -0.922 118.223 119.070 0.125 0.000 2.557 116 H HA 0.211 4.767 4.556 -0.000 0.000 0.236 116 H C -0.892 174.484 175.328 0.080 0.000 1.676 116 H CA -0.743 55.356 56.048 0.085 0.000 1.197 116 H CB -0.875 28.917 29.762 0.051 0.000 1.604 116 H HN 0.070 nan 8.280 nan 0.000 0.509 117 F N 3.042 122.981 119.950 -0.018 0.000 2.607 117 F HA 0.100 4.627 4.527 -0.000 0.000 0.374 117 F C 0.490 176.227 175.800 -0.104 0.000 1.104 117 F CA 0.155 58.104 58.000 -0.085 0.000 1.296 117 F CB 0.624 39.527 39.000 -0.161 0.000 1.085 117 F HN 0.371 nan 8.300 nan 0.000 0.584 118 T N 4.844 118.798 114.554 -1.000 0.000 2.912 118 T HA 0.471 4.820 4.350 -0.001 0.000 0.299 118 T C -0.293 173.600 174.700 -1.346 0.000 1.052 118 T CA -1.165 60.500 62.100 -0.725 0.000 0.996 118 T CB 1.128 69.802 68.868 -0.323 0.000 1.070 118 T HN 0.686 nan 8.240 nan 0.000 0.465 119 M N 2.225 121.356 119.600 -0.781 0.000 2.252 119 M HA 0.246 4.726 4.480 -0.001 0.000 0.321 119 M C -0.461 175.520 176.300 -0.533 0.000 1.070 119 M CA 0.016 54.922 55.300 -0.656 0.000 1.143 119 M CB 0.029 32.515 32.600 -0.190 0.000 1.498 119 M HN 0.539 nan 8.290 nan 0.000 0.445 120 F N 1.544 121.379 119.950 -0.192 0.000 2.495 120 F HA 0.080 4.607 4.527 -0.001 0.000 0.365 120 F C 1.519 177.290 175.800 -0.050 0.000 1.090 120 F CA -0.274 57.658 58.000 -0.112 0.000 1.235 120 F CB 0.020 38.990 39.000 -0.050 0.000 1.119 120 F HN 0.558 nan 8.300 nan 0.000 0.562 121 E N 0.731 121.020 120.200 0.148 0.000 2.072 121 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 121 E C 1.025 177.682 176.600 0.094 0.000 0.985 121 E CA 1.381 57.834 56.400 0.088 0.000 0.801 121 E CB -0.136 29.599 29.700 0.059 0.000 0.750 121 E HN 0.703 nan 8.360 nan 0.000 0.452 122 T N -2.472 112.136 114.554 0.091 0.000 2.838 122 T HA 0.279 4.629 4.350 -0.001 0.000 0.292 122 T C 0.332 175.021 174.700 -0.017 0.000 1.113 122 T CA -0.773 61.359 62.100 0.053 0.000 1.008 122 T CB 1.568 70.460 68.868 0.041 0.000 1.259 122 T HN -0.370 nan 8.240 nan 0.000 0.520 123 D N 0.465 120.825 120.400 -0.066 0.000 2.218 123 D HA 0.019 4.659 4.640 -0.001 0.000 0.204 123 D C 2.257 178.230 176.300 -0.545 0.000 0.976 123 D CA 1.607 55.392 54.000 -0.358 0.000 0.853 123 D CB -0.584 40.083 40.800 -0.222 0.000 0.939 123 D HN 0.733 nan 8.370 nan 0.000 0.481 124 A N 0.795 123.537 122.820 -0.130 0.000 1.933 124 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 124 A C 2.063 179.611 177.584 -0.060 0.000 1.175 124 A CA 1.529 53.577 52.037 0.018 0.000 0.628 124 A CB -0.440 18.605 19.000 0.074 0.000 0.814 124 A HN 0.216 nan 8.150 nan 0.000 0.444 125 E N -0.785 119.336 120.200 -0.130 0.000 2.107 125 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 125 E C 1.929 178.161 176.600 -0.613 0.000 0.982 125 E CA 0.949 57.230 56.400 -0.200 0.000 0.809 125 E CB -0.227 29.447 29.700 -0.044 0.000 0.756 125 E HN 0.532 nan 8.360 nan 0.000 0.459 126 L N 0.466 121.230 121.223 -0.766 0.000 1.994 126 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 126 L C 1.813 178.485 176.870 -0.331 0.000 1.071 126 L CA 1.786 56.090 54.840 -0.893 0.000 0.745 126 L CB -0.519 41.239 42.059 -0.503 0.000 0.892 126 L HN -0.000 nan 8.230 nan 0.000 0.431 127 F N 0.569 120.484 119.950 -0.058 0.000 2.216 127 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 127 F C 2.564 178.393 175.800 0.047 0.000 1.085 127 F CA 0.806 58.823 58.000 0.028 0.000 1.326 127 F CB -1.848 37.185 39.000 0.055 0.000 1.027 127 F HN 0.210 nan 8.300 nan 0.000 0.497 128 G N -1.386 107.506 108.800 0.154 0.000 2.422 128 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.218 128 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.218 128 G C 1.672 176.682 174.900 0.183 0.000 1.146 128 G CA 0.766 45.966 45.100 0.167 0.000 0.769 128 G HN 0.441 nan 8.290 nan 0.000 0.547 129 Y N 0.612 120.882 120.300 -0.049 0.000 2.200 129 Y HA -0.152 4.398 4.550 -0.001 0.000 0.290 129 Y C 2.818 178.751 175.900 0.055 0.000 1.137 129 Y CA 1.480 59.587 58.100 0.012 0.000 1.163 129 Y CB -0.325 38.094 38.460 -0.068 0.000 0.988 129 Y HN 0.224 nan 8.280 nan 0.000 0.518 130 C N -0.185 119.171 119.300 0.094 0.000 2.425 130 C HA -0.183 4.276 4.460 -0.001 0.000 0.277 130 C C 2.514 177.473 174.990 -0.052 0.000 1.280 130 C CA 1.336 60.372 59.018 0.031 0.000 1.744 130 C CB -1.694 26.161 27.740 0.190 0.000 1.989 130 C HN 0.775 nan 8.230 nan 0.000 0.491 131 Y N 2.074 122.363 120.300 -0.017 0.000 2.133 131 Y HA -0.012 4.538 4.550 -0.001 0.000 0.287 131 Y C 2.427 178.277 175.900 -0.084 0.000 1.134 131 Y CA 1.826 59.908 58.100 -0.031 0.000 1.133 131 Y CB -0.856 37.607 38.460 0.005 0.000 0.987 131 Y HN 0.215 nan 8.280 nan 0.000 0.502 132 G N -0.020 108.557 108.800 -0.372 0.000 2.469 132 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.219 132 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.219 132 G C 1.448 176.073 174.900 -0.459 0.000 1.150 132 G CA 1.996 46.848 45.100 -0.412 0.000 0.763 132 G HN 0.616 nan 8.290 nan 0.000 0.561 133 V N -3.582 116.032 119.914 -0.500 0.000 3.650 133 V HA 0.736 4.855 4.120 -0.001 0.000 0.271 133 V C 1.750 177.653 176.094 -0.318 0.000 1.281 133 V CA 1.310 63.366 62.300 -0.406 0.000 1.120 133 V CB 0.448 31.980 31.823 -0.485 0.000 0.856 133 V HN 0.462 nan 8.190 nan 0.000 0.443 134 A N 0.296 122.921 122.820 -0.325 0.000 1.857 134 A HA 0.505 4.825 4.320 -0.001 0.000 0.198 134 A C 1.991 179.434 177.584 -0.235 0.000 1.775 134 A CA 0.792 52.689 52.037 -0.233 0.000 1.281 134 A CB -0.610 18.309 19.000 -0.135 0.000 1.355 134 A HN 0.545 nan 8.150 nan 0.000 0.417 135 G N 0.782 109.427 108.800 -0.258 0.000 2.442 135 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.219 135 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.219 135 G C 1.693 176.441 174.900 -0.253 0.000 1.141 135 G CA 2.521 47.534 45.100 -0.144 0.000 0.763 135 G HN 0.744 nan 8.290 nan 0.000 0.554 136 T N -0.242 113.966 114.554 -0.577 0.000 2.720 136 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 136 T C 2.292 176.795 174.700 -0.329 0.000 1.037 136 T CA 1.580 63.410 62.100 -0.448 0.000 1.144 136 T CB -0.635 67.933 68.868 -0.499 0.000 0.864 136 T HN 0.042 nan 8.240 nan 0.000 0.444 137 V N 2.085 121.808 119.914 -0.318 0.000 2.407 137 V HA 0.009 4.129 4.120 -0.001 0.000 0.248 137 V C 3.130 179.067 176.094 -0.261 0.000 1.055 137 V CA 1.698 63.815 62.300 -0.305 0.000 1.049 137 V CB -1.604 30.058 31.823 -0.269 0.000 0.662 137 V HN 0.684 nan 8.190 nan 0.000 0.455 138 G N -0.281 108.402 108.800 -0.196 0.000 2.440 138 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 138 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 138 G C 1.465 176.312 174.900 -0.089 0.000 1.154 138 G CA 0.959 45.980 45.100 -0.131 0.000 0.767 138 G HN 0.583 nan 8.290 nan 0.000 0.552 139 E N -0.189 119.985 120.200 -0.044 0.000 2.072 139 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 139 E C 2.716 179.296 176.600 -0.033 0.000 0.985 139 E CA 0.831 57.285 56.400 0.090 0.000 0.801 139 E CB -0.093 29.679 29.700 0.120 0.000 0.750 139 E HN 0.307 nan 8.360 nan 0.000 0.452 140 V N 1.373 121.143 119.914 -0.241 0.000 2.427 140 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 140 V C 2.197 178.123 176.094 -0.280 0.000 1.051 140 V CA 1.365 63.438 62.300 -0.380 0.000 1.048 140 V CB -0.327 31.069 31.823 -0.712 0.000 0.666 140 V HN 0.269 nan 8.190 nan 0.000 0.456 141 L N -0.472 120.593 121.223 -0.263 0.000 2.291 141 L HA -0.119 4.221 4.340 -0.001 0.000 0.214 141 L C 2.539 179.280 176.870 -0.216 0.000 1.120 141 L CA 1.162 55.848 54.840 -0.257 0.000 0.799 141 L CB -0.894 40.978 42.059 -0.311 0.000 0.925 141 L HN 0.354 nan 8.230 nan 0.000 0.446 142 T N 0.572 114.997 114.554 -0.215 0.000 2.624 142 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 142 T C -0.491 174.058 174.700 -0.251 0.000 1.041 142 T CA 1.849 63.779 62.100 -0.283 0.000 1.159 142 T CB -1.033 67.399 68.868 -0.727 0.000 0.863 142 T HN 0.261 nan 8.240 nan 0.000 0.434 143 P HA 0.059 nan 4.420 nan 0.000 0.223 143 P C 1.221 178.448 177.300 -0.121 0.000 1.151 143 P CA 0.617 63.632 63.100 -0.141 0.000 0.787 143 P CB -0.150 31.503 31.700 -0.079 0.000 0.788 144 I N -1.376 119.111 120.570 -0.138 0.000 2.406 144 I HA -0.070 4.100 4.170 -0.001 0.000 0.249 144 I C 1.934 177.976 176.117 -0.125 0.000 1.122 144 I CA 1.275 62.491 61.300 -0.140 0.000 1.431 144 I CB -1.323 36.568 38.000 -0.182 0.000 1.087 144 I HN 0.007 nan 8.210 nan 0.000 0.424 145 L N 0.361 121.519 121.223 -0.109 0.000 2.592 145 L HA 0.099 4.439 4.340 -0.001 0.000 0.227 145 L C 0.588 177.507 176.870 0.082 0.000 1.127 145 L CA 0.016 54.825 54.840 -0.051 0.000 0.884 145 L CB -0.352 41.623 42.059 -0.140 0.000 1.065 145 L HN 0.234 nan 8.230 nan 0.000 0.457 146 S N -3.370 112.335 115.700 0.010 0.000 2.564 146 S HA 0.362 4.832 4.470 -0.001 0.000 0.274 146 S C -0.077 174.453 174.600 -0.117 0.000 1.124 146 S CA -0.904 57.290 58.200 -0.011 0.000 0.869 146 S CB 2.140 65.311 63.200 -0.047 0.000 1.105 146 S HN -0.055 nan 8.310 nan 0.000 0.472 147 D N 0.420 120.715 120.400 -0.174 0.000 2.162 147 D HA 0.025 4.665 4.640 -0.001 0.000 0.205 147 D C -0.088 175.822 176.300 -0.651 0.000 0.964 147 D CA 1.194 54.953 54.000 -0.402 0.000 0.847 147 D CB -0.055 40.484 40.800 -0.436 0.000 0.988 147 D HN 0.667 nan 8.370 nan 0.000 0.480 148 H N 1.367 120.419 119.070 -0.031 0.000 2.569 148 H HA 0.256 4.812 4.556 -0.001 0.000 0.247 148 H C -0.476 174.829 175.328 -0.038 0.000 1.346 148 H CA -0.323 55.712 56.048 -0.023 0.000 1.502 148 H CB 0.022 29.774 29.762 -0.016 0.000 1.512 148 H HN 0.067 nan 8.280 nan 0.000 0.502 149 E N 1.793 122.003 120.200 0.017 0.000 2.652 149 E HA 0.097 4.447 4.350 -0.001 0.000 0.255 149 E C 0.760 177.413 176.600 0.088 0.000 0.952 149 E CA 0.389 56.774 56.400 -0.025 0.000 0.947 149 E CB 0.605 30.285 29.700 -0.033 0.000 0.912 149 E HN 0.583 nan 8.360 nan 0.000 0.489 150 T N -1.470 113.117 114.554 0.055 0.000 2.888 150 T HA 0.174 4.524 4.350 -0.001 0.000 0.288 150 T C 1.147 175.957 174.700 0.183 0.000 1.063 150 T CA -0.690 61.478 62.100 0.114 0.000 1.010 150 T CB 1.076 69.958 68.868 0.023 0.000 1.214 150 T HN 0.720 nan 8.240 nan 0.000 0.533 151 H N -0.144 119.001 119.070 0.125 0.000 2.422 151 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 151 H C 1.682 177.072 175.328 0.102 0.000 1.098 151 H CA 1.880 58.004 56.048 0.126 0.000 1.315 151 H CB -0.216 29.565 29.762 0.033 0.000 1.382 151 H HN 0.765 nan 8.280 nan 0.000 0.523 152 Q N 1.051 120.363 119.800 -0.812 0.000 2.119 152 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 152 Q C 1.875 177.687 176.000 -0.313 0.000 0.972 152 Q CA 2.100 57.541 55.803 -0.604 0.000 0.847 152 Q CB 0.154 28.576 28.738 -0.527 0.000 0.903 152 Q HN 0.560 nan 8.270 nan 0.000 0.433 153 T N -0.148 114.237 114.554 -0.282 0.000 2.708 153 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 153 T C 1.362 175.903 174.700 -0.265 0.000 1.037 153 T CA 1.536 63.407 62.100 -0.382 0.000 1.146 153 T CB -0.533 68.095 68.868 -0.400 0.000 0.865 153 T HN 0.373 nan 8.240 nan 0.000 0.435 154 Y N 1.909 122.148 120.300 -0.102 0.000 2.181 154 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 154 Y C 2.530 178.417 175.900 -0.022 0.000 1.146 154 Y CA 1.005 59.084 58.100 -0.034 0.000 1.164 154 Y CB -0.447 38.005 38.460 -0.013 0.000 0.982 154 Y HN 0.174 nan 8.280 nan 0.000 0.515 155 D N -0.538 119.924 120.400 0.103 0.000 2.117 155 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 155 D C 2.345 178.659 176.300 0.024 0.000 0.987 155 D CA 1.467 55.499 54.000 0.053 0.000 0.829 155 D CB -0.535 40.268 40.800 0.005 0.000 0.961 155 D HN 0.166 nan 8.370 nan 0.000 0.460 156 V N 1.350 121.243 119.914 -0.035 0.000 2.358 156 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 156 V C 2.511 178.677 176.094 0.120 0.000 1.047 156 V CA 1.689 63.986 62.300 -0.005 0.000 1.035 156 V CB -0.733 31.014 31.823 -0.127 0.000 0.658 156 V HN 0.177 nan 8.190 nan 0.000 0.452 157 A N 0.018 122.937 122.820 0.166 0.000 1.930 157 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 157 A C 2.424 180.061 177.584 0.089 0.000 1.175 157 A CA 1.917 54.071 52.037 0.194 0.000 0.627 157 A CB -0.528 18.555 19.000 0.138 0.000 0.815 157 A HN 0.477 nan 8.150 nan 0.000 0.443 158 R N -0.476 120.083 120.500 0.099 0.000 2.075 158 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 158 R C 2.433 178.786 176.300 0.088 0.000 1.126 158 R CA 1.544 57.709 56.100 0.109 0.000 0.963 158 R CB -0.299 30.105 30.300 0.172 0.000 0.858 158 R HN 0.532 nan 8.270 nan 0.000 0.435 159 R N 0.392 120.936 120.500 0.073 0.000 2.081 159 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 159 R C 2.316 178.650 176.300 0.057 0.000 1.131 159 R CA 1.445 57.575 56.100 0.052 0.000 0.960 159 R CB -0.340 29.977 30.300 0.029 0.000 0.856 159 R HN 0.258 nan 8.270 nan 0.000 0.436 160 L N 0.462 121.726 121.223 0.068 0.000 2.017 160 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 160 L C 2.157 179.057 176.870 0.051 0.000 1.073 160 L CA 2.382 57.267 54.840 0.076 0.000 0.745 160 L CB -1.116 40.987 42.059 0.074 0.000 0.894 160 L HN 0.278 nan 8.230 nan 0.000 0.432 161 G N -1.073 107.731 108.800 0.008 0.000 2.440 161 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 161 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 161 G C 1.439 176.341 174.900 0.003 0.000 1.154 161 G CA 0.887 45.965 45.100 -0.037 0.000 0.767 161 G HN 0.565 nan 8.290 nan 0.000 0.552 162 E N 0.168 120.388 120.200 0.033 0.000 2.150 162 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 162 E C 2.666 179.317 176.600 0.085 0.000 0.985 162 E CA 0.909 57.344 56.400 0.059 0.000 0.814 162 E CB -0.105 29.641 29.700 0.077 0.000 0.752 162 E HN 0.432 nan 8.360 nan 0.000 0.466 163 S N 0.720 116.472 115.700 0.087 0.000 2.368 163 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 163 S C 1.999 176.700 174.600 0.169 0.000 1.029 163 S CA 0.726 58.996 58.200 0.118 0.000 0.988 163 S CB -0.109 63.177 63.200 0.144 0.000 0.838 163 S HN 0.160 nan 8.310 nan 0.000 0.462 164 L N 0.897 122.226 121.223 0.176 0.000 2.093 164 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 164 L C 2.899 179.936 176.870 0.278 0.000 1.085 164 L CA 1.367 56.360 54.840 0.255 0.000 0.755 164 L CB -0.583 41.535 42.059 0.099 0.000 0.904 164 L HN 0.347 nan 8.230 nan 0.000 0.435 165 Q N 0.417 120.315 119.800 0.164 0.000 2.119 165 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 165 Q C 2.030 178.129 176.000 0.164 0.000 0.972 165 Q CA 1.566 57.459 55.803 0.151 0.000 0.847 165 Q CB -0.306 28.475 28.738 0.073 0.000 0.903 165 Q HN 0.329 nan 8.270 nan 0.000 0.433 166 L N -0.263 121.054 121.223 0.157 0.000 2.093 166 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 166 L C 1.913 178.844 176.870 0.101 0.000 1.085 166 L CA 1.509 56.427 54.840 0.130 0.000 0.755 166 L CB -0.437 41.703 42.059 0.136 0.000 0.904 166 L HN 0.342 nan 8.230 nan 0.000 0.435 167 I N -0.404 120.252 120.570 0.143 0.000 2.226 167 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 167 I C 2.261 178.453 176.117 0.125 0.000 1.100 167 I CA 1.579 62.947 61.300 0.113 0.000 1.374 167 I CB -0.433 37.675 38.000 0.181 0.000 1.057 167 I HN 0.424 nan 8.210 nan 0.000 0.413 168 N N 1.414 120.254 118.700 0.233 0.000 2.069 168 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 168 N C 1.866 177.445 175.510 0.116 0.000 1.031 168 N CA 1.537 54.706 53.050 0.198 0.000 0.852 168 N CB -0.148 38.511 38.487 0.287 0.000 1.018 168 N HN 0.229 nan 8.380 nan 0.000 0.423 169 I N 0.171 120.793 120.570 0.088 0.000 2.208 169 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 169 I C 1.867 178.061 176.117 0.130 0.000 1.097 169 I CA 0.878 62.207 61.300 0.048 0.000 1.363 169 I CB -0.186 37.836 38.000 0.035 0.000 1.051 169 I HN 0.263 nan 8.210 nan 0.000 0.413 170 L N 0.005 121.316 121.223 0.146 0.000 2.141 170 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 170 L C 2.672 179.830 176.870 0.479 0.000 1.094 170 L CA 1.061 56.049 54.840 0.246 0.000 0.763 170 L CB -0.501 41.473 42.059 -0.142 0.000 0.908 170 L HN 0.224 nan 8.230 nan 0.000 0.437 171 R N -0.102 120.565 120.500 0.277 0.000 2.153 171 R HA -0.093 4.246 4.340 -0.001 0.000 0.218 171 R C 0.412 176.830 176.300 0.197 0.000 1.072 171 R CA 1.086 57.324 56.100 0.229 0.000 0.990 171 R CB 0.213 30.566 30.300 0.089 0.000 0.889 171 R HN 0.277 nan 8.270 nan 0.000 0.452 172 D N 0.251 120.755 120.400 0.173 0.000 2.463 172 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 172 D C 1.373 177.755 176.300 0.137 0.000 1.174 172 D CA -0.017 54.065 54.000 0.135 0.000 0.829 172 D CB 0.954 41.814 40.800 0.100 0.000 0.993 172 D HN -0.026 nan 8.370 nan 0.000 0.497 173 V N 0.904 120.919 119.914 0.170 0.000 2.282 173 V HA -0.241 3.879 4.120 -0.001 0.000 0.249 173 V C 2.576 178.745 176.094 0.125 0.000 1.057 173 V CA 2.413 64.782 62.300 0.115 0.000 1.032 173 V CB -0.782 31.166 31.823 0.210 0.000 0.645 173 V HN 0.347 nan 8.190 nan 0.000 0.447 174 G N -1.014 107.868 108.800 0.137 0.000 2.433 174 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.216 174 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.216 174 G C 1.558 176.558 174.900 0.167 0.000 1.186 174 G CA 0.961 46.161 45.100 0.167 0.000 0.779 174 G HN 0.567 nan 8.290 nan 0.000 0.543 175 E N 0.204 120.474 120.200 0.117 0.000 2.110 175 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 175 E C 1.878 178.499 176.600 0.035 0.000 0.988 175 E CA 1.155 57.603 56.400 0.079 0.000 0.804 175 E CB -0.026 29.720 29.700 0.076 0.000 0.745 175 E HN 0.290 nan 8.360 nan 0.000 0.458 176 D N -0.063 120.375 120.400 0.063 0.000 2.117 176 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 176 D C 1.657 177.921 176.300 -0.060 0.000 0.982 176 D CA 0.741 54.764 54.000 0.039 0.000 0.828 176 D CB -0.391 40.508 40.800 0.166 0.000 0.967 176 D HN 0.240 nan 8.370 nan 0.000 0.464 177 F N 2.068 121.918 119.950 -0.166 0.000 2.134 177 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 177 F C 2.101 177.709 175.800 -0.320 0.000 1.097 177 F CA 1.398 59.240 58.000 -0.264 0.000 1.264 177 F CB 0.062 38.881 39.000 -0.301 0.000 1.001 177 F HN -0.102 nan 8.300 nan 0.000 0.479 178 E N -0.165 119.786 120.200 -0.414 0.000 2.160 178 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 178 E C 0.784 177.166 176.600 -0.363 0.000 0.991 178 E CA 1.082 57.224 56.400 -0.430 0.000 0.810 178 E CB -0.338 29.270 29.700 -0.152 0.000 0.742 178 E HN 0.439 nan 8.360 nan 0.000 0.466 179 N N 0.997 119.528 118.700 -0.281 0.000 2.346 179 N HA 0.015 4.755 4.740 -0.001 0.000 0.225 179 N C -0.766 174.560 175.510 -0.307 0.000 1.144 179 N CA 0.212 53.121 53.050 -0.234 0.000 0.837 179 N CB 0.440 38.843 38.487 -0.140 0.000 1.069 179 N HN 0.178 nan 8.380 nan 0.000 0.487 180 E N -0.030 119.916 120.200 -0.425 0.000 2.586 180 E HA -0.225 4.124 4.350 -0.001 0.000 0.259 180 E C -0.544 175.788 176.600 -0.447 0.000 1.107 180 E CA 0.638 56.783 56.400 -0.426 0.000 0.754 180 E CB -0.555 28.962 29.700 -0.305 0.000 1.335 180 E HN 0.256 nan 8.360 nan 0.000 0.411 181 R N 0.060 120.268 120.500 -0.486 0.000 2.575 181 R HA 0.617 4.957 4.340 -0.001 0.000 0.293 181 R C -0.391 175.576 176.300 -0.555 0.000 0.983 181 R CA -0.673 54.966 56.100 -0.768 0.000 0.887 181 R CB 1.398 31.185 30.300 -0.855 0.000 1.184 181 R HN 0.039 nan 8.270 nan 0.000 0.445 182 I N 2.745 122.969 120.570 -0.577 0.000 2.466 182 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 182 I C -0.085 175.762 176.117 -0.450 0.000 1.026 182 I CA -0.466 60.640 61.300 -0.324 0.000 1.078 182 I CB 1.839 39.801 38.000 -0.064 0.000 1.249 182 I HN 0.586 nan 8.210 nan 0.000 0.429 183 Y N 4.253 124.506 120.300 -0.078 0.000 2.497 183 Y HA 0.254 4.804 4.550 -0.001 0.000 0.265 183 Y C 0.711 176.776 175.900 0.273 0.000 1.111 183 Y CA -0.191 57.971 58.100 0.103 0.000 1.288 183 Y CB 0.141 38.648 38.460 0.078 0.000 1.082 183 Y HN 0.284 nan 8.280 nan 0.000 0.536 184 F N 1.378 121.431 119.950 0.172 0.000 2.553 184 F HA 0.106 4.633 4.527 -0.001 0.000 0.356 184 F C 1.162 177.082 175.800 0.200 0.000 1.142 184 F CA -1.289 56.783 58.000 0.119 0.000 1.322 184 F CB 0.103 39.226 39.000 0.206 0.000 1.126 184 F HN -0.160 nan 8.300 nan 0.000 0.599 185 S N 2.340 118.296 115.700 0.426 0.000 2.580 185 S HA 0.225 4.694 4.470 -0.001 0.000 0.274 185 S C 0.939 175.674 174.600 0.225 0.000 1.329 185 S CA -0.756 57.622 58.200 0.297 0.000 1.036 185 S CB 1.084 64.409 63.200 0.210 0.000 0.919 185 S HN 0.625 nan 8.310 nan 0.000 0.515 186 K N 0.736 121.231 120.400 0.158 0.000 2.103 186 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 186 K C 2.351 179.011 176.600 0.099 0.000 1.048 186 K CA 1.354 57.709 56.287 0.114 0.000 0.930 186 K CB -0.241 32.303 32.500 0.073 0.000 0.716 186 K HN 0.655 nan 8.250 nan 0.000 0.444 187 Q N 1.350 121.203 119.800 0.089 0.000 2.030 187 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 187 Q C 2.130 178.167 176.000 0.062 0.000 0.986 187 Q CA 1.735 57.576 55.803 0.063 0.000 0.843 187 Q CB -0.020 28.749 28.738 0.052 0.000 0.904 187 Q HN 0.052 nan 8.270 nan 0.000 0.420 188 R N 0.156 120.701 120.500 0.076 0.000 2.092 188 R HA 0.047 4.386 4.340 -0.001 0.000 0.231 188 R C 2.454 178.815 176.300 0.101 0.000 1.119 188 R CA 0.903 57.024 56.100 0.036 0.000 0.970 188 R CB -0.622 29.648 30.300 -0.051 0.000 0.864 188 R HN 0.323 nan 8.270 nan 0.000 0.440 189 L N 0.180 121.487 121.223 0.141 0.000 2.046 189 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 189 L C 2.468 179.409 176.870 0.119 0.000 1.077 189 L CA 1.695 56.634 54.840 0.166 0.000 0.747 189 L CB -0.431 41.743 42.059 0.193 0.000 0.896 189 L HN 0.199 nan 8.230 nan 0.000 0.432 190 K N -0.066 120.384 120.400 0.084 0.000 2.025 190 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 190 K C 2.215 178.819 176.600 0.007 0.000 1.049 190 K CA 1.436 57.746 56.287 0.038 0.000 0.933 190 K CB -0.084 32.434 32.500 0.029 0.000 0.714 190 K HN 0.245 nan 8.250 nan 0.000 0.438 191 Q N -0.389 119.423 119.800 0.020 0.000 2.096 191 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 191 Q C 1.225 177.143 176.000 -0.137 0.000 0.982 191 Q CA 1.728 57.499 55.803 -0.054 0.000 0.850 191 Q CB -0.085 28.628 28.738 -0.041 0.000 0.901 191 Q HN 0.508 nan 8.270 nan 0.000 0.422 192 Y N 0.736 120.952 120.300 -0.139 0.000 2.490 192 Y HA 0.076 4.626 4.550 -0.001 0.000 0.281 192 Y C -0.192 175.572 175.900 -0.227 0.000 1.174 192 Y CA 0.310 58.321 58.100 -0.147 0.000 1.295 192 Y CB 0.457 38.850 38.460 -0.112 0.000 1.062 192 Y HN 0.205 nan 8.280 nan 0.000 0.522 193 E N -0.315 119.830 120.200 -0.091 0.000 2.252 193 E HA -0.179 4.171 4.350 -0.001 0.000 0.218 193 E C -1.130 175.441 176.600 -0.049 0.000 1.253 193 E CA 0.020 56.323 56.400 -0.161 0.000 0.705 193 E CB -1.804 27.649 29.700 -0.412 0.000 1.172 193 E HN 0.055 nan 8.360 nan 0.000 0.369 194 V N 1.255 121.225 119.914 0.093 0.000 2.495 194 V HA 0.325 4.444 4.120 -0.001 0.000 0.298 194 V C 0.065 176.259 176.094 0.166 0.000 1.031 194 V CA -0.604 61.812 62.300 0.192 0.000 0.871 194 V CB 1.958 33.960 31.823 0.299 0.000 0.988 194 V HN 0.279 nan 8.190 nan 0.000 0.432 195 D N 4.502 124.985 120.400 0.137 0.000 2.471 195 D HA 0.283 4.922 4.640 -0.001 0.000 0.245 195 D C 0.888 177.210 176.300 0.036 0.000 1.116 195 D CA -0.480 53.570 54.000 0.084 0.000 0.853 195 D CB 1.596 42.428 40.800 0.053 0.000 1.123 195 D HN 0.246 nan 8.370 nan 0.000 0.540 196 I N 2.940 123.518 120.570 0.012 0.000 2.208 196 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 196 I C 2.385 178.198 176.117 -0.506 0.000 1.097 196 I CA 1.071 62.275 61.300 -0.160 0.000 1.363 196 I CB -1.373 36.539 38.000 -0.146 0.000 1.051 196 I HN 0.460 nan 8.210 nan 0.000 0.413 197 A N 0.269 122.774 122.820 -0.526 0.000 1.902 197 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 197 A C 2.362 179.834 177.584 -0.187 0.000 1.181 197 A CA 1.709 53.409 52.037 -0.561 0.000 0.623 197 A CB -0.554 18.435 19.000 -0.018 0.000 0.818 197 A HN 0.429 nan 8.150 nan 0.000 0.443 198 E N 0.279 120.428 120.200 -0.086 0.000 2.077 198 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 198 E C 2.055 178.634 176.600 -0.035 0.000 0.989 198 E CA 1.610 57.999 56.400 -0.018 0.000 0.800 198 E CB -0.274 29.435 29.700 0.015 0.000 0.746 198 E HN 0.316 nan 8.360 nan 0.000 0.452 199 V N 0.752 120.618 119.914 -0.082 0.000 2.427 199 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 199 V C 2.305 178.323 176.094 -0.126 0.000 1.051 199 V CA 1.813 64.034 62.300 -0.132 0.000 1.048 199 V CB -0.803 30.863 31.823 -0.262 0.000 0.666 199 V HN 0.324 nan 8.190 nan 0.000 0.456 200 Y N 0.779 120.906 120.300 -0.289 0.000 2.224 200 Y HA -0.287 4.262 4.550 -0.000 0.000 0.289 200 Y C 2.620 178.558 175.900 0.063 0.000 1.146 200 Y CA 2.227 60.213 58.100 -0.189 0.000 1.182 200 Y CB -0.049 38.189 38.460 -0.370 0.000 0.983 200 Y HN 0.230 nan 8.280 nan 0.000 0.524 201 Q N 0.364 120.225 119.800 0.101 0.000 2.020 201 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 201 Q C 1.497 177.488 176.000 -0.015 0.000 0.974 201 Q CA 2.031 57.873 55.803 0.065 0.000 0.829 201 Q CB -0.202 28.590 28.738 0.090 0.000 0.894 201 Q HN 0.429 nan 8.270 nan 0.000 0.433 202 N N -0.686 118.004 118.700 -0.018 0.000 2.299 202 N HA 0.255 4.995 4.740 -0.001 0.000 0.187 202 N C -0.055 175.429 175.510 -0.043 0.000 1.099 202 N CA 0.892 53.925 53.050 -0.030 0.000 0.867 202 N CB 1.257 39.737 38.487 -0.011 0.000 0.974 202 N HN 0.268 nan 8.380 nan 0.000 0.477 203 G N 0.197 108.963 108.800 -0.057 0.000 2.541 203 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.686 203 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.686 203 G C -0.436 174.411 174.900 -0.088 0.000 1.286 203 G CA -0.484 44.579 45.100 -0.061 0.000 0.894 203 G HN 0.296 nan 8.290 nan 0.000 0.575 204 V N -0.640 119.226 119.914 -0.080 0.000 2.881 204 V HA 0.781 4.901 4.120 -0.001 0.000 0.303 204 V C 0.373 176.466 176.094 -0.002 0.000 1.070 204 V CA 0.263 62.520 62.300 -0.072 0.000 1.074 204 V CB 1.405 33.228 31.823 -0.001 0.000 1.012 204 V HN 1.973 nan 8.190 nan 0.000 0.482 205 N N 1.827 120.558 118.700 0.052 0.000 3.102 205 N HA 0.424 5.164 4.740 -0.001 0.000 0.299 205 N C 0.180 175.705 175.510 0.025 0.000 1.482 205 N CA -0.859 52.208 53.050 0.028 0.000 0.785 205 N CB 0.374 38.881 38.487 0.033 0.000 1.680 205 N HN 0.448 nan 8.380 nan 0.000 0.594 206 N N -0.610 118.052 118.700 -0.063 0.000 2.270 206 N HA -0.102 4.637 4.740 -0.001 0.000 0.181 206 N C 0.978 176.488 175.510 0.000 0.000 1.016 206 N CA 0.969 53.973 53.050 -0.076 0.000 0.870 206 N CB -0.481 37.925 38.487 -0.136 0.000 0.979 206 N HN 0.506 nan 8.380 nan 0.000 0.431 207 H N -0.117 119.012 119.070 0.099 0.000 2.293 207 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 207 H C 1.840 177.271 175.328 0.172 0.000 1.082 207 H CA 1.113 57.247 56.048 0.143 0.000 1.308 207 H CB -0.784 29.061 29.762 0.138 0.000 1.375 207 H HN 0.310 nan 8.280 nan 0.000 0.495 208 Y N 1.213 121.630 120.300 0.193 0.000 2.128 208 Y HA -0.190 4.360 4.550 -0.001 0.000 0.284 208 Y C 2.606 178.537 175.900 0.052 0.000 1.154 208 Y CA 1.363 59.547 58.100 0.139 0.000 1.149 208 Y CB -0.639 37.884 38.460 0.105 0.000 0.976 208 Y HN 0.029 nan 8.280 nan 0.000 0.505 209 I N 0.155 120.697 120.570 -0.048 0.000 2.208 209 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 209 I C 1.910 177.939 176.117 -0.147 0.000 1.097 209 I CA 1.691 62.779 61.300 -0.352 0.000 1.363 209 I CB -0.485 37.248 38.000 -0.446 0.000 1.051 209 I HN 0.255 nan 8.210 nan 0.000 0.413 210 D N 0.597 121.001 120.400 0.006 0.000 2.144 210 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 210 D C 2.000 178.285 176.300 -0.026 0.000 0.984 210 D CA 1.090 55.164 54.000 0.122 0.000 0.834 210 D CB -0.261 40.720 40.800 0.302 0.000 0.955 210 D HN 0.198 nan 8.370 nan 0.000 0.465 211 L N -0.545 120.531 121.223 -0.245 0.000 2.056 211 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 211 L C 2.098 178.660 176.870 -0.514 0.000 1.078 211 L CA 1.539 55.915 54.840 -0.774 0.000 0.749 211 L CB -0.820 40.861 42.059 -0.629 0.000 0.901 211 L HN 0.145 nan 8.230 nan 0.000 0.433 212 W N 0.615 121.587 121.300 -0.547 0.000 2.358 212 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 212 W C 2.285 178.749 176.519 -0.091 0.000 1.208 212 W CA 1.637 58.805 57.345 -0.295 0.000 1.274 212 W CB 0.158 29.454 29.460 -0.273 0.000 1.138 212 W HN 0.125 nan 8.180 nan 0.000 0.515 213 E N -0.670 119.713 120.200 0.304 0.000 2.204 213 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 213 E C 1.662 178.273 176.600 0.017 0.000 0.989 213 E CA 1.276 57.832 56.400 0.260 0.000 0.824 213 E CB -0.985 28.876 29.700 0.270 0.000 0.756 213 E HN 0.574 nan 8.360 nan 0.000 0.477 214 Y N 0.332 120.496 120.300 -0.227 0.000 2.145 214 Y HA -0.311 4.239 4.550 -0.001 0.000 0.286 214 Y C 1.931 177.629 175.900 -0.336 0.000 1.145 214 Y CA 1.708 59.612 58.100 -0.327 0.000 1.148 214 Y CB -0.336 37.740 38.460 -0.639 0.000 0.981 214 Y HN -0.039 nan 8.280 nan 0.000 0.507 215 Y N -0.178 119.937 120.300 -0.309 0.000 2.242 215 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 215 Y C 2.640 178.331 175.900 -0.349 0.000 1.137 215 Y CA 0.979 58.879 58.100 -0.335 0.000 1.181 215 Y CB -1.128 37.151 38.460 -0.302 0.000 0.989 215 Y HN 0.257 nan 8.280 nan 0.000 0.527 216 A N 0.107 122.750 122.820 -0.295 0.000 1.933 216 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 216 A C 2.446 179.947 177.584 -0.139 0.000 1.175 216 A CA 1.792 53.647 52.037 -0.304 0.000 0.628 216 A CB -1.137 17.634 19.000 -0.382 0.000 0.814 216 A HN 0.391 nan 8.150 nan 0.000 0.444 217 A N -0.225 122.512 122.820 -0.139 0.000 1.969 217 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 217 A C 2.089 179.601 177.584 -0.121 0.000 1.169 217 A CA 1.363 53.338 52.037 -0.103 0.000 0.635 217 A CB -0.522 18.411 19.000 -0.112 0.000 0.810 217 A HN 0.501 nan 8.150 nan 0.000 0.445 218 I N -0.314 120.141 120.570 -0.191 0.000 2.179 218 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 218 I C 2.978 179.052 176.117 -0.071 0.000 1.088 218 I CA 1.095 62.300 61.300 -0.158 0.000 1.357 218 I CB -0.324 37.577 38.000 -0.165 0.000 1.051 218 I HN 0.351 nan 8.210 nan 0.000 0.409 219 A N 0.356 123.153 122.820 -0.038 0.000 1.933 219 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 219 A C 2.173 179.798 177.584 0.067 0.000 1.175 219 A CA 1.716 53.764 52.037 0.018 0.000 0.628 219 A CB -0.567 18.441 19.000 0.013 0.000 0.814 219 A HN 0.451 nan 8.150 nan 0.000 0.444 220 E N -0.526 119.697 120.200 0.038 0.000 2.106 220 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 220 E C 2.075 178.775 176.600 0.165 0.000 0.984 220 E CA 1.307 57.766 56.400 0.098 0.000 0.806 220 E CB -0.101 29.625 29.700 0.043 0.000 0.750 220 E HN 0.690 nan 8.360 nan 0.000 0.458 221 K N 0.962 121.405 120.400 0.072 0.000 2.025 221 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 221 K C 1.537 178.170 176.600 0.056 0.000 1.049 221 K CA 1.673 57.990 56.287 0.051 0.000 0.933 221 K CB 0.094 32.590 32.500 -0.006 0.000 0.714 221 K HN -0.026 nan 8.250 nan 0.000 0.438 222 D N 0.207 120.635 120.400 0.047 0.000 2.117 222 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 222 D C 1.691 178.043 176.300 0.087 0.000 0.987 222 D CA 0.997 55.020 54.000 0.039 0.000 0.829 222 D CB -0.248 40.563 40.800 0.019 0.000 0.961 222 D HN 0.258 nan 8.370 nan 0.000 0.460 223 F N 2.059 122.020 119.950 0.018 0.000 2.126 223 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 223 F C 2.319 178.143 175.800 0.040 0.000 1.096 223 F CA 1.429 59.454 58.000 0.042 0.000 1.255 223 F CB -0.004 39.028 39.000 0.053 0.000 0.997 223 F HN -0.216 nan 8.300 nan 0.000 0.479 224 R N 0.220 120.719 120.500 -0.002 0.000 2.092 224 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 224 R C 1.855 178.073 176.300 -0.137 0.000 1.119 224 R CA 1.513 57.544 56.100 -0.115 0.000 0.970 224 R CB -0.583 29.750 30.300 0.055 0.000 0.864 224 R HN 0.326 nan 8.270 nan 0.000 0.440 225 D N 0.143 120.500 120.400 -0.072 0.000 2.144 225 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 225 D C 1.946 178.195 176.300 -0.086 0.000 0.984 225 D CA 0.918 54.880 54.000 -0.064 0.000 0.834 225 D CB -0.090 40.688 40.800 -0.037 0.000 0.955 225 D HN 0.003 nan 8.370 nan 0.000 0.465 226 V N 1.175 121.025 119.914 -0.106 0.000 2.307 226 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 226 V C 2.457 178.480 176.094 -0.118 0.000 1.045 226 V CA 1.141 63.392 62.300 -0.080 0.000 1.024 226 V CB -0.312 31.483 31.823 -0.048 0.000 0.651 226 V HN 0.188 nan 8.190 nan 0.000 0.449 227 M N -0.305 119.128 119.600 -0.279 0.000 2.202 227 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 227 M C 1.868 178.103 176.300 -0.108 0.000 1.063 227 M CA 1.529 56.690 55.300 -0.232 0.000 1.097 227 M CB -1.402 30.963 32.600 -0.392 0.000 1.382 227 M HN 0.350 nan 8.290 nan 0.000 0.413 228 D N 0.271 120.608 120.400 -0.106 0.000 2.219 228 D HA -0.115 4.525 4.640 -0.001 0.000 0.205 228 D C 1.256 177.522 176.300 -0.057 0.000 0.970 228 D CA 0.976 54.935 54.000 -0.068 0.000 0.851 228 D CB -0.050 40.713 40.800 -0.061 0.000 0.943 228 D HN 0.525 nan 8.370 nan 0.000 0.488 229 Q N -0.294 119.470 119.800 -0.061 0.000 2.175 229 Q HA 0.201 4.541 4.340 -0.001 0.000 0.225 229 Q C 1.210 177.168 176.000 -0.070 0.000 0.837 229 Q CA -0.293 55.462 55.803 -0.079 0.000 1.032 229 Q CB 0.803 29.477 28.738 -0.105 0.000 1.137 229 Q HN 0.123 nan 8.270 nan 0.000 0.483 230 I N 1.036 121.615 120.570 0.016 0.000 2.567 230 I HA -0.244 3.926 4.170 -0.001 0.000 0.257 230 I C 1.520 177.706 176.117 0.115 0.000 1.184 230 I CA 1.466 62.857 61.300 0.152 0.000 1.451 230 I CB 0.194 38.299 38.000 0.176 0.000 1.089 230 I HN 0.036 nan 8.210 nan 0.000 0.441 231 K N -0.231 120.175 120.400 0.011 0.000 2.515 231 K HA -0.061 4.259 4.320 -0.001 0.000 0.196 231 K C 1.907 178.451 176.600 -0.093 0.000 1.038 231 K CA 1.196 57.481 56.287 -0.004 0.000 0.967 231 K CB -0.197 32.296 32.500 -0.012 0.000 0.780 231 K HN 0.463 nan 8.250 nan 0.000 0.483 232 V N -1.389 118.368 119.914 -0.263 0.000 2.759 232 V HA -0.064 4.056 4.120 -0.001 0.000 0.256 232 V C 0.872 176.707 176.094 -0.432 0.000 1.080 232 V CA 0.791 62.849 62.300 -0.403 0.000 1.101 232 V CB -0.756 30.688 31.823 -0.632 0.000 0.698 232 V HN -0.094 nan 8.190 nan 0.000 0.477 233 F N 1.942 121.862 119.950 -0.050 0.000 2.370 233 F HA 0.597 5.123 4.527 -0.001 0.000 0.319 233 F C 1.302 177.078 175.800 -0.041 0.000 1.129 233 F CA -0.429 57.536 58.000 -0.058 0.000 1.109 233 F CB 0.744 39.715 39.000 -0.047 0.000 1.262 233 F HN 0.125 nan 8.300 nan 0.000 0.534 234 S N 1.696 117.494 115.700 0.164 0.000 2.566 234 S HA 0.011 4.480 4.470 -0.001 0.000 0.280 234 S C 1.296 175.941 174.600 0.076 0.000 1.343 234 S CA -0.613 57.626 58.200 0.065 0.000 1.036 234 S CB 0.168 63.375 63.200 0.011 0.000 0.866 234 S HN 0.764 nan 8.310 nan 0.000 0.526 235 I N 0.985 121.589 120.570 0.056 0.000 2.264 235 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 235 I C 1.964 178.106 176.117 0.042 0.000 1.111 235 I CA 1.944 63.286 61.300 0.071 0.000 1.382 235 I CB -0.284 37.752 38.000 0.061 0.000 1.060 235 I HN 0.813 nan 8.210 nan 0.000 0.418 236 E N 1.375 121.580 120.200 0.008 0.000 2.106 236 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 236 E C 2.139 178.707 176.600 -0.052 0.000 0.984 236 E CA 1.355 57.740 56.400 -0.025 0.000 0.806 236 E CB -0.449 29.230 29.700 -0.035 0.000 0.750 236 E HN 0.595 nan 8.360 nan 0.000 0.458 237 A N 0.801 123.601 122.820 -0.034 0.000 1.970 237 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 237 A C 2.021 179.549 177.584 -0.093 0.000 1.170 237 A CA 0.984 52.984 52.037 -0.062 0.000 0.645 237 A CB -0.352 18.616 19.000 -0.053 0.000 0.816 237 A HN 0.164 nan 8.150 nan 0.000 0.447 238 Q N -0.112 119.677 119.800 -0.018 0.000 2.047 238 Q HA -0.192 4.148 4.340 -0.001 0.000 0.211 238 Q C -0.491 175.391 176.000 -0.197 0.000 1.005 238 Q CA 2.357 58.166 55.803 0.009 0.000 0.866 238 Q CB -1.141 27.715 28.738 0.195 0.000 0.938 238 Q HN 0.576 nan 8.270 nan 0.000 0.414 239 P HA -0.136 nan 4.420 nan 0.000 0.218 239 P C 0.960 178.077 177.300 -0.306 0.000 1.149 239 P CA 1.159 63.793 63.100 -0.777 0.000 0.817 239 P CB 0.024 31.106 31.700 -1.030 0.000 0.785 240 I N -0.203 120.215 120.570 -0.254 0.000 2.252 240 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 240 I C 2.645 178.569 176.117 -0.322 0.000 1.102 240 I CA 1.212 62.356 61.300 -0.260 0.000 1.385 240 I CB -0.947 36.917 38.000 -0.225 0.000 1.064 240 I HN -0.170 nan 8.210 nan 0.000 0.414 241 I N -0.162 120.250 120.570 -0.264 0.000 2.252 241 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 241 I C 2.486 178.529 176.117 -0.123 0.000 1.102 241 I CA 1.195 62.342 61.300 -0.254 0.000 1.385 241 I CB -0.328 37.460 38.000 -0.352 0.000 1.064 241 I HN 0.279 nan 8.210 nan 0.000 0.414 242 E N 0.911 121.074 120.200 -0.063 0.000 2.077 242 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 242 E C 2.177 178.826 176.600 0.081 0.000 0.989 242 E CA 1.158 57.589 56.400 0.051 0.000 0.800 242 E CB 0.032 29.797 29.700 0.108 0.000 0.746 242 E HN 0.279 nan 8.360 nan 0.000 0.452 243 L N 0.717 121.942 121.223 0.004 0.000 2.017 243 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 243 L C 2.228 179.110 176.870 0.019 0.000 1.073 243 L CA 2.214 57.073 54.840 0.032 0.000 0.745 243 L CB -0.858 41.193 42.059 -0.014 0.000 0.894 243 L HN 0.141 nan 8.230 nan 0.000 0.432 244 A N -0.351 122.415 122.820 -0.089 0.000 1.883 244 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 244 A C 2.459 180.159 177.584 0.194 0.000 1.186 244 A CA 2.242 54.276 52.037 -0.005 0.000 0.624 244 A CB -1.316 17.526 19.000 -0.263 0.000 0.822 244 A HN 0.602 nan 8.150 nan 0.000 0.444 245 A N -0.999 121.941 122.820 0.200 0.000 1.902 245 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 245 A C 2.254 180.040 177.584 0.338 0.000 1.181 245 A CA 1.550 53.798 52.037 0.353 0.000 0.623 245 A CB -0.444 18.812 19.000 0.426 0.000 0.818 245 A HN 0.367 nan 8.150 nan 0.000 0.443 246 R N -0.359 120.317 120.500 0.293 0.000 2.075 246 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 246 R C 1.999 178.326 176.300 0.045 0.000 1.126 246 R CA 1.265 57.453 56.100 0.147 0.000 0.963 246 R CB -0.814 29.596 30.300 0.183 0.000 0.858 246 R HN 0.663 nan 8.270 nan 0.000 0.435 247 I N -0.692 119.921 120.570 0.071 0.000 2.226 247 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 247 I C 2.118 178.249 176.117 0.024 0.000 1.100 247 I CA 1.304 62.610 61.300 0.010 0.000 1.374 247 I CB -0.309 37.682 38.000 -0.016 0.000 1.057 247 I HN 0.121 nan 8.210 nan 0.000 0.413 248 Y N 0.431 120.703 120.300 -0.046 0.000 2.220 248 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 248 Y C 2.402 178.269 175.900 -0.054 0.000 1.129 248 Y CA 1.295 59.364 58.100 -0.052 0.000 1.161 248 Y CB 0.169 38.663 38.460 0.056 0.000 0.997 248 Y HN 0.032 nan 8.280 nan 0.000 0.522 249 I N 0.177 120.756 120.570 0.014 0.000 2.830 249 I HA -0.195 3.975 4.170 -0.001 0.000 0.263 249 I C 1.962 177.984 176.117 -0.158 0.000 1.230 249 I CA 1.007 62.219 61.300 -0.146 0.000 1.480 249 I CB 0.030 37.757 38.000 -0.455 0.000 1.095 249 I HN 0.192 nan 8.210 nan 0.000 0.455 250 E N 1.195 121.314 120.200 -0.136 0.000 2.268 250 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 250 E C 1.925 178.453 176.600 -0.121 0.000 0.995 250 E CA 1.192 57.521 56.400 -0.120 0.000 0.836 250 E CB -0.322 29.314 29.700 -0.107 0.000 0.763 250 E HN 0.580 nan 8.360 nan 0.000 0.491 251 I N 0.177 120.655 120.570 -0.154 0.000 2.315 251 I HA -0.319 3.851 4.170 -0.001 0.000 0.251 251 I C 2.049 178.151 176.117 -0.026 0.000 1.125 251 I CA 0.888 62.101 61.300 -0.145 0.000 1.392 251 I CB -0.271 37.572 38.000 -0.261 0.000 1.065 251 I HN 0.208 nan 8.210 nan 0.000 0.424 252 L N -0.018 121.221 121.223 0.027 0.000 2.017 252 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 252 L C 2.139 179.091 176.870 0.137 0.000 1.073 252 L CA 1.353 56.324 54.840 0.217 0.000 0.745 252 L CB -0.726 41.432 42.059 0.165 0.000 0.894 252 L HN 0.234 nan 8.230 nan 0.000 0.432 253 D N -0.288 120.118 120.400 0.009 0.000 2.144 253 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 253 D C 2.225 178.451 176.300 -0.124 0.000 0.978 253 D CA 0.812 54.780 54.000 -0.053 0.000 0.833 253 D CB 0.012 40.775 40.800 -0.060 0.000 0.961 253 D HN 0.255 nan 8.370 nan 0.000 0.470 254 E N 0.268 120.389 120.200 -0.130 0.000 2.153 254 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 254 E C 2.308 178.789 176.600 -0.198 0.000 0.988 254 E CA 0.310 56.602 56.400 -0.181 0.000 0.811 254 E CB -0.068 29.508 29.700 -0.207 0.000 0.746 254 E HN 0.192 nan 8.360 nan 0.000 0.466 255 V N 1.241 121.055 119.914 -0.167 0.000 2.358 255 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 255 V C 2.399 178.124 176.094 -0.615 0.000 1.047 255 V CA 1.561 63.698 62.300 -0.272 0.000 1.035 255 V CB -0.372 31.377 31.823 -0.122 0.000 0.658 255 V HN 0.170 nan 8.190 nan 0.000 0.452 256 R N -0.190 119.918 120.500 -0.652 0.000 2.073 256 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 256 R C 2.364 178.354 176.300 -0.516 0.000 1.134 256 R CA 1.710 57.302 56.100 -0.846 0.000 0.952 256 R CB -0.365 29.672 30.300 -0.438 0.000 0.850 256 R HN 0.601 nan 8.270 nan 0.000 0.433 257 Q N -0.263 119.348 119.800 -0.315 0.000 2.291 257 Q HA -0.065 4.275 4.340 -0.001 0.000 0.206 257 Q C 1.380 177.261 176.000 -0.199 0.000 0.976 257 Q CA 1.274 56.949 55.803 -0.213 0.000 0.875 257 Q CB 0.113 28.748 28.738 -0.172 0.000 0.927 257 Q HN 0.318 nan 8.270 nan 0.000 0.450 258 A N 0.704 123.383 122.820 -0.236 0.000 2.415 258 A HA 0.070 4.389 4.320 -0.001 0.000 0.248 258 A C -0.092 177.397 177.584 -0.158 0.000 1.299 258 A CA -0.364 51.574 52.037 -0.166 0.000 0.899 258 A CB 0.118 19.037 19.000 -0.135 0.000 0.997 258 A HN 0.314 nan 8.150 nan 0.000 0.506 259 N N -0.801 117.765 118.700 -0.223 0.000 2.735 259 N HA -0.250 4.490 4.740 -0.001 0.000 0.248 259 N C -0.678 174.852 175.510 0.034 0.000 1.083 259 N CA 1.334 54.327 53.050 -0.095 0.000 0.703 259 N CB -2.090 36.400 38.487 0.005 0.000 1.005 259 N HN 0.684 nan 8.380 nan 0.000 0.550 260 Y N -3.364 116.817 120.300 -0.198 0.000 3.825 260 Y HA -0.291 4.259 4.550 -0.001 0.000 0.221 260 Y C 1.193 177.030 175.900 -0.106 0.000 1.195 260 Y CA 1.147 59.109 58.100 -0.231 0.000 1.699 260 Y CB -2.481 35.862 38.460 -0.195 0.000 1.531 260 Y HN 0.282 nan 8.280 nan 0.000 0.640 261 T N 0.448 115.005 114.554 0.004 0.000 2.905 261 T HA 0.154 4.504 4.350 -0.001 0.000 0.299 261 T C 0.831 175.530 174.700 -0.002 0.000 1.024 261 T CA 0.059 62.169 62.100 0.017 0.000 1.151 261 T CB 0.352 69.234 68.868 0.022 0.000 0.987 261 T HN 0.336 nan 8.240 nan 0.000 0.535 262 L N 5.249 126.412 121.223 -0.101 0.000 2.653 262 L HA 0.292 4.632 4.340 -0.001 0.000 0.231 262 L C 1.598 178.176 176.870 -0.487 0.000 1.153 262 L CA 0.442 55.140 54.840 -0.236 0.000 0.933 262 L CB -0.063 41.809 42.059 -0.311 0.000 1.175 262 L HN 0.748 nan 8.230 nan 0.000 0.473 263 H N -1.109 117.957 119.070 -0.007 0.000 2.784 263 H HA 0.424 4.980 4.556 -0.000 0.000 0.273 263 H C -0.190 175.158 175.328 0.033 0.000 1.112 263 H CA 0.087 56.132 56.048 -0.006 0.000 1.162 263 H CB 1.083 30.783 29.762 -0.103 0.000 1.586 263 H HN 0.355 nan 8.280 nan 0.000 0.548 264 E N 0.922 121.178 120.200 0.093 0.000 2.413 264 E HA 0.316 4.666 4.350 -0.001 0.000 0.277 264 E C -0.658 175.992 176.600 0.084 0.000 0.958 264 E CA -0.894 55.560 56.400 0.090 0.000 0.779 264 E CB 2.822 32.572 29.700 0.084 0.000 1.278 264 E HN -0.026 nan 8.360 nan 0.000 0.456 265 R N 2.006 122.562 120.500 0.093 0.000 2.198 265 R HA 0.279 4.619 4.340 -0.001 0.000 0.339 265 R C -0.041 176.348 176.300 0.148 0.000 1.020 265 R CA -0.428 55.732 56.100 0.100 0.000 0.864 265 R CB 0.513 30.863 30.300 0.083 0.000 1.105 265 R HN 0.424 nan 8.270 nan 0.000 0.463 266 V N 2.702 122.680 119.914 0.107 0.000 3.319 266 V HA 0.616 4.735 4.120 -0.001 0.000 0.303 266 V C -0.317 175.866 176.094 0.148 0.000 1.094 266 V CA -0.288 62.058 62.300 0.076 0.000 1.106 266 V CB 0.570 32.358 31.823 -0.058 0.000 1.099 266 V HN 0.724 nan 8.190 nan 0.000 0.476 267 F N -0.671 119.233 119.950 -0.077 0.000 2.693 267 F HA 0.774 5.300 4.527 -0.001 0.000 0.309 267 F C -1.079 174.658 175.800 -0.105 0.000 1.129 267 F CA -1.395 56.546 58.000 -0.099 0.000 0.948 267 F CB 1.315 40.265 39.000 -0.084 0.000 1.315 267 F HN 0.383 nan 8.300 nan 0.000 0.447 268 V N 2.867 122.730 119.914 -0.085 0.000 2.368 268 V HA 0.217 4.337 4.120 -0.001 0.000 0.266 268 V C 0.078 176.181 176.094 0.014 0.000 1.045 268 V CA -0.652 61.559 62.300 -0.149 0.000 0.899 268 V CB 0.610 32.353 31.823 -0.134 0.000 1.006 268 V HN 0.835 nan 8.190 nan 0.000 0.470 269 E N 4.352 124.535 120.200 -0.029 0.000 2.418 269 E HA 0.037 4.387 4.350 -0.001 0.000 0.261 269 E C 0.917 177.525 176.600 0.014 0.000 1.070 269 E CA -0.485 56.010 56.400 0.158 0.000 0.931 269 E CB 1.043 30.829 29.700 0.144 0.000 0.954 269 E HN 0.521 nan 8.360 nan 0.000 0.439 270 K N 1.199 121.609 120.400 0.017 0.000 2.113 270 K HA -0.271 4.049 4.320 -0.001 0.000 0.208 270 K C 2.166 178.725 176.600 -0.068 0.000 1.047 270 K CA 1.773 58.019 56.287 -0.069 0.000 0.928 270 K CB -0.031 32.475 32.500 0.011 0.000 0.716 270 K HN 0.401 nan 8.250 nan 0.000 0.446 271 R N 1.255 121.749 120.500 -0.010 0.000 2.148 271 R HA -0.078 4.262 4.340 -0.001 0.000 0.227 271 R C 1.860 178.149 176.300 -0.017 0.000 1.103 271 R CA 1.667 57.769 56.100 0.004 0.000 0.983 271 R CB -0.096 30.211 30.300 0.012 0.000 0.874 271 R HN 0.125 nan 8.270 nan 0.000 0.451 272 K N 0.005 120.374 120.400 -0.051 0.000 2.167 272 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 272 K C 1.556 178.106 176.600 -0.084 0.000 1.052 272 K CA 1.064 57.316 56.287 -0.058 0.000 0.956 272 K CB 0.128 32.580 32.500 -0.081 0.000 0.735 272 K HN 0.095 nan 8.250 nan 0.000 0.451 273 K N 0.125 120.409 120.400 -0.193 0.000 2.057 273 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 273 K C 2.111 178.614 176.600 -0.162 0.000 1.049 273 K CA 1.298 57.376 56.287 -0.348 0.000 0.931 273 K CB -0.130 31.821 32.500 -0.916 0.000 0.714 273 K HN 0.135 nan 8.250 nan 0.000 0.440 274 A N 1.988 124.783 122.820 -0.040 0.000 1.933 274 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 274 A C 2.077 179.808 177.584 0.245 0.000 1.175 274 A CA 1.626 53.825 52.037 0.269 0.000 0.628 274 A CB -0.364 18.785 19.000 0.248 0.000 0.814 274 A HN 0.252 nan 8.150 nan 0.000 0.444 275 K N -0.207 120.270 120.400 0.128 0.000 2.026 275 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 275 K C 1.839 178.541 176.600 0.169 0.000 1.048 275 K CA 1.431 57.794 56.287 0.127 0.000 0.929 275 K CB -0.324 32.212 32.500 0.060 0.000 0.713 275 K HN 0.465 nan 8.250 nan 0.000 0.439 276 L N 0.243 121.548 121.223 0.138 0.000 2.083 276 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 276 L C 2.395 179.417 176.870 0.254 0.000 1.083 276 L CA 1.279 56.209 54.840 0.151 0.000 0.752 276 L CB -0.425 41.693 42.059 0.097 0.000 0.899 276 L HN 0.266 nan 8.230 nan 0.000 0.433 277 F N -0.248 119.774 119.950 0.121 0.000 2.134 277 F HA -0.313 4.213 4.527 -0.000 0.000 0.299 277 F C 2.805 178.672 175.800 0.112 0.000 1.097 277 F CA 1.406 59.488 58.000 0.136 0.000 1.264 277 F CB -0.143 38.990 39.000 0.222 0.000 1.001 277 F HN 0.185 nan 8.300 nan 0.000 0.479 278 H N 0.636 119.722 119.070 0.027 0.000 2.321 278 H HA -0.171 4.385 4.556 -0.001 0.000 0.300 278 H C 1.927 177.226 175.328 -0.048 0.000 1.087 278 H CA 2.235 58.214 56.048 -0.115 0.000 1.319 278 H CB -0.199 29.539 29.762 -0.040 0.000 1.379 278 H HN 0.425 nan 8.280 nan 0.000 0.501 279 E N 0.161 120.344 120.200 -0.028 0.000 2.085 279 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 279 E C 2.488 179.077 176.600 -0.020 0.000 0.994 279 E CA 1.366 57.744 56.400 -0.037 0.000 0.801 279 E CB 0.053 29.794 29.700 0.069 0.000 0.743 279 E HN 0.495 nan 8.360 nan 0.000 0.453 280 I N 1.156 121.765 120.570 0.065 0.000 2.286 280 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 280 I C 2.245 178.445 176.117 0.138 0.000 1.104 280 I CA 0.782 62.177 61.300 0.158 0.000 1.397 280 I CB -0.164 37.955 38.000 0.198 0.000 1.072 280 I HN 0.053 nan 8.210 nan 0.000 0.417 281 N N 0.299 118.973 118.700 -0.044 0.000 2.272 281 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 281 N C 1.815 177.258 175.510 -0.112 0.000 1.014 281 N CA 1.391 54.354 53.050 -0.144 0.000 0.870 281 N CB 0.058 38.233 38.487 -0.520 0.000 0.975 281 N HN 0.170 nan 8.380 nan 0.000 0.433 282 S N -0.146 115.441 115.700 -0.188 0.000 2.348 282 S HA -0.034 4.436 4.470 -0.001 0.000 0.219 282 S C 1.698 176.266 174.600 -0.054 0.000 1.033 282 S CA 0.627 58.724 58.200 -0.173 0.000 0.974 282 S CB -0.196 62.834 63.200 -0.284 0.000 0.868 282 S HN 0.367 nan 8.310 nan 0.000 0.459 283 K N -0.163 120.229 120.400 -0.013 0.000 2.074 283 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 283 K C 0.086 176.642 176.600 -0.073 0.000 1.048 283 K CA 1.192 57.461 56.287 -0.030 0.000 0.926 283 K CB -0.112 32.389 32.500 0.003 0.000 0.713 283 K HN 0.265 nan 8.250 nan 0.000 0.444 284 Y N 0.000 120.276 120.300 -0.041 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 284 Y CA 0.000 58.085 58.100 -0.026 0.000 1.940 284 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758