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 2iqy_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMAADISQ WAGPLSLQEV DEPPQHALRV DYGGVTVDEL GKVLTPTQVM DATA SEQUENCE NRPSSISWDG LDPGKLYTLV LTDPDAPSRK DPKFREWHHF LVVNMKGNDI DATA SEQUENCE SSGTVLSEYV GSGPPKDTGL HRYVWLVYEQ EQPLNCDEPI LSNKSGDNRG DATA SEQUENCE KFKVESFRKK YHLGAPVAGT CFQAEWDDSV PKLHDQLAGK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.608 174.600 0.014 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 -1 N N 1.991 120.699 118.700 0.014 0.000 2.530 -1 N HA 0.564 5.267 4.740 -0.062 0.000 0.273 -1 N C 0.280 175.803 175.510 0.021 0.000 1.173 -1 N CA 0.120 53.181 53.050 0.018 0.000 0.967 -1 N CB 0.596 39.093 38.487 0.017 0.000 1.109 -1 N HN 0.398 nan 8.380 nan 0.000 0.453 0 A N 3.155 125.992 122.820 0.029 0.000 2.498 0 A HA 0.067 4.350 4.320 -0.062 0.000 0.239 0 A C 0.945 178.550 177.584 0.034 0.000 1.068 0 A CA 0.205 52.263 52.037 0.034 0.000 0.766 0 A CB 0.190 19.217 19.000 0.045 0.000 1.003 0 A HN 0.872 nan 8.150 nan 0.000 0.497 1 M N 1.035 120.654 119.600 0.032 0.000 2.509 1 M HA 0.188 4.631 4.480 -0.062 0.000 0.250 1 M C 0.752 177.076 176.300 0.041 0.000 1.132 1 M CA 0.891 56.208 55.300 0.027 0.000 1.080 1 M CB 0.111 32.719 32.600 0.013 0.000 1.408 1 M HN 0.801 nan 8.290 nan 0.000 0.484 2 A N 0.193 123.048 122.820 0.058 0.000 2.479 2 A HA 0.855 5.138 4.320 -0.062 0.000 0.296 2 A C -0.609 177.034 177.584 0.099 0.000 1.121 2 A CA -0.859 51.226 52.037 0.081 0.000 0.743 2 A CB 0.644 19.697 19.000 0.088 0.000 1.323 2 A HN 0.221 nan 8.150 nan 0.000 0.415 3 A N 0.201 123.098 122.820 0.129 0.000 2.466 3 A HA 0.418 4.701 4.320 -0.062 0.000 0.238 3 A C -0.021 177.647 177.584 0.141 0.000 1.074 3 A CA 0.338 52.461 52.037 0.144 0.000 0.774 3 A CB -0.103 19.010 19.000 0.188 0.000 1.015 3 A HN 0.776 nan 8.150 nan 0.000 0.498 4 D N 1.529 122.008 120.400 0.132 0.000 2.393 4 D HA 0.197 4.800 4.640 -0.062 0.000 0.232 4 D C 0.525 176.924 176.300 0.165 0.000 1.192 4 D CA -0.396 53.678 54.000 0.124 0.000 0.882 4 D CB 0.105 40.963 40.800 0.098 0.000 1.038 4 D HN 0.220 nan 8.370 nan 0.000 0.499 5 I N 2.845 123.522 120.570 0.178 0.000 3.564 5 I HA -0.118 4.015 4.170 -0.062 0.000 0.294 5 I C 2.102 178.339 176.117 0.199 0.000 1.289 5 I CA 0.405 61.857 61.300 0.253 0.000 1.325 5 I CB -1.359 36.749 38.000 0.181 0.000 1.039 5 I HN 0.369 nan 8.210 nan 0.000 0.474 6 S N 0.558 116.339 115.700 0.135 0.000 2.474 6 S HA -0.123 4.309 4.470 -0.062 0.000 0.235 6 S C 1.391 176.077 174.600 0.143 0.000 0.997 6 S CA 0.635 58.903 58.200 0.112 0.000 0.949 6 S CB -0.116 63.129 63.200 0.076 0.000 0.766 6 S HN 0.422 nan 8.310 nan 0.000 0.517 7 Q N -0.432 119.469 119.800 0.168 0.000 2.280 7 Q HA 0.159 4.462 4.340 -0.062 0.000 0.201 7 Q C 1.126 177.232 176.000 0.178 0.000 0.890 7 Q CA -0.244 55.644 55.803 0.142 0.000 0.947 7 Q CB -0.487 28.312 28.738 0.102 0.000 1.081 7 Q HN 0.748 nan 8.270 nan 0.000 0.502 8 W N 1.442 122.761 121.300 0.032 0.000 2.304 8 W HA -0.228 4.437 4.660 0.008 0.000 0.315 8 W C 0.942 177.477 176.519 0.027 0.000 1.233 8 W CA 2.144 59.509 57.345 0.032 0.000 1.261 8 W CB 0.101 29.578 29.460 0.028 0.000 1.150 8 W HN 0.128 nan 8.180 nan 0.000 0.494 9 A N 0.064 123.014 122.820 0.216 0.000 2.507 9 A HA 0.388 4.671 4.320 -0.062 0.000 0.270 9 A C 0.871 178.487 177.584 0.053 0.000 1.318 9 A CA 0.483 52.586 52.037 0.109 0.000 0.924 9 A CB -0.928 18.164 19.000 0.153 0.000 1.061 9 A HN 0.142 nan 8.150 nan 0.000 0.516 10 G N 0.253 109.077 108.800 0.040 0.000 2.468 10 G HA2 0.315 4.238 3.960 -0.062 0.000 0.264 10 G HA3 0.315 4.238 3.960 -0.062 0.000 0.264 10 G C -1.109 173.785 174.900 -0.010 0.000 1.460 10 G CA -0.464 44.648 45.100 0.020 0.000 1.060 10 G HN 0.129 nan 8.290 nan 0.000 0.543 11 P HA -0.082 nan 4.420 nan 0.000 0.217 11 P C 1.936 179.207 177.300 -0.049 0.000 1.148 11 P CA 0.895 63.981 63.100 -0.022 0.000 0.828 11 P CB 0.023 31.716 31.700 -0.012 0.000 0.783 12 L N -1.892 119.289 121.223 -0.070 0.000 2.362 12 L HA -0.028 4.275 4.340 -0.062 0.000 0.219 12 L C 1.119 177.891 176.870 -0.164 0.000 1.134 12 L CA 0.535 55.303 54.840 -0.119 0.000 0.807 12 L CB -0.819 41.152 42.059 -0.148 0.000 0.927 12 L HN -0.038 nan 8.230 nan 0.000 0.447 13 S N -0.121 115.496 115.700 -0.138 0.000 3.550 13 S HA -0.177 4.256 4.470 -0.062 0.000 0.372 13 S C 1.020 175.500 174.600 -0.200 0.000 0.966 13 S CA 0.025 58.152 58.200 -0.122 0.000 1.229 13 S CB -1.092 62.063 63.200 -0.075 0.000 0.917 13 S HN 0.396 nan 8.310 nan 0.000 0.496 14 L N 1.143 122.120 121.223 -0.410 0.000 2.551 14 L HA -0.082 4.221 4.340 -0.062 0.000 0.228 14 L C 2.677 179.405 176.870 -0.236 0.000 1.153 14 L CA 0.977 55.429 54.840 -0.647 0.000 0.851 14 L CB -0.424 40.646 42.059 -1.648 0.000 0.959 14 L HN 0.629 nan 8.230 nan 0.000 0.451 15 Q N 0.690 120.493 119.800 0.005 0.000 2.364 15 Q HA -0.235 4.068 4.340 -0.062 0.000 0.209 15 Q C 1.229 177.300 176.000 0.117 0.000 0.977 15 Q CA 1.390 57.319 55.803 0.209 0.000 0.885 15 Q CB -0.373 28.481 28.738 0.194 0.000 0.941 15 Q HN 0.584 nan 8.270 nan 0.000 0.464 16 E N 0.373 120.594 120.200 0.033 0.000 2.265 16 E HA -0.084 4.229 4.350 -0.062 0.000 0.196 16 E C 1.854 178.487 176.600 0.056 0.000 0.996 16 E CA 1.185 57.600 56.400 0.025 0.000 0.832 16 E CB 0.255 29.944 29.700 -0.019 0.000 0.756 16 E HN 0.237 nan 8.360 nan 0.000 0.491 17 V N 0.067 120.034 119.914 0.087 0.000 2.521 17 V HA 0.030 4.113 4.120 -0.062 0.000 0.239 17 V C 0.614 176.844 176.094 0.227 0.000 1.053 17 V CA 0.776 63.161 62.300 0.143 0.000 1.073 17 V CB 0.285 32.188 31.823 0.134 0.000 0.746 17 V HN 0.130 nan 8.190 nan 0.000 0.476 18 D N -1.813 118.789 120.400 0.337 0.000 2.671 18 D HA 0.234 4.837 4.640 -0.062 0.000 0.273 18 D C -0.950 175.567 176.300 0.362 0.000 1.264 18 D CA -0.606 53.584 54.000 0.317 0.000 0.788 18 D CB 1.438 42.446 40.800 0.347 0.000 1.324 18 D HN 0.213 nan 8.370 nan 0.000 0.424 19 E N 1.034 121.350 120.200 0.194 0.000 2.492 19 E HA 0.112 4.425 4.350 -0.062 0.000 0.266 19 E C -1.907 174.584 176.600 -0.183 0.000 1.047 19 E CA -0.708 55.737 56.400 0.075 0.000 0.968 19 E CB 0.136 29.853 29.700 0.028 0.000 0.960 19 E HN 0.158 nan 8.360 nan 0.000 0.452 20 P HA 0.047 nan 4.420 nan 0.000 0.269 20 P C -2.468 174.362 177.300 -0.783 0.000 1.209 20 P CA -1.120 61.317 63.100 -1.106 0.000 0.776 20 P CB -0.080 31.290 31.700 -0.549 0.000 0.876 21 P HA 0.135 nan 4.420 nan 0.000 0.276 21 P C 0.597 177.658 177.300 -0.400 0.000 1.244 21 P CA -0.154 62.598 63.100 -0.580 0.000 0.801 21 P CB 0.862 32.211 31.700 -0.585 0.000 1.006 22 Q N -0.117 119.480 119.800 -0.338 0.000 2.230 22 Q HA -0.038 4.265 4.340 -0.062 0.000 0.202 22 Q C 0.423 176.070 176.000 -0.589 0.000 0.963 22 Q CA 1.624 57.164 55.803 -0.439 0.000 0.866 22 Q CB -0.161 28.296 28.738 -0.469 0.000 0.931 22 Q HN 0.605 nan 8.270 nan 0.000 0.452 23 H N -1.957 117.070 119.070 -0.072 0.000 2.961 23 H HA 0.543 5.063 4.556 -0.060 0.000 0.371 23 H C -0.973 174.349 175.328 -0.010 0.000 1.190 23 H CA -0.876 55.174 56.048 0.003 0.000 1.138 23 H CB 1.452 31.276 29.762 0.103 0.000 1.816 23 H HN 0.006 nan 8.280 nan 0.000 0.551 24 A N 1.853 124.785 122.820 0.186 0.000 2.401 24 A HA 0.317 4.600 4.320 -0.062 0.000 0.259 24 A C -0.262 177.421 177.584 0.165 0.000 1.103 24 A CA -0.352 51.776 52.037 0.153 0.000 0.789 24 A CB 0.057 19.144 19.000 0.146 0.000 1.035 24 A HN 0.410 nan 8.150 nan 0.000 0.491 25 L N 2.964 124.271 121.223 0.140 0.000 2.264 25 L HA 0.389 4.692 4.340 -0.062 0.000 0.289 25 L C 0.453 177.375 176.870 0.087 0.000 1.044 25 L CA -0.028 54.882 54.840 0.117 0.000 0.807 25 L CB 0.700 42.794 42.059 0.059 0.000 1.192 25 L HN 0.736 nan 8.230 nan 0.000 0.425 26 R N 3.745 124.285 120.500 0.067 0.000 2.438 26 R HA 0.553 4.856 4.340 -0.062 0.000 0.287 26 R C -1.187 175.058 176.300 -0.093 0.000 1.077 26 R CA -0.414 55.688 56.100 0.003 0.000 1.034 26 R CB 1.033 31.330 30.300 -0.006 0.000 0.993 26 R HN 0.473 nan 8.270 nan 0.000 0.459 27 V N 3.421 123.253 119.914 -0.137 0.000 2.524 27 V HA 0.163 4.246 4.120 -0.062 0.000 0.297 27 V C -0.889 175.059 176.094 -0.244 0.000 1.035 27 V CA -0.852 61.257 62.300 -0.318 0.000 0.867 27 V CB 2.003 33.541 31.823 -0.475 0.000 1.004 27 V HN 0.707 nan 8.190 nan 0.000 0.426 28 D N 3.310 123.531 120.400 -0.299 0.000 2.381 28 D HA 0.335 4.938 4.640 -0.062 0.000 0.235 28 D C -0.136 175.999 176.300 -0.276 0.000 1.068 28 D CA -0.195 53.687 54.000 -0.198 0.000 0.832 28 D CB 1.901 42.614 40.800 -0.144 0.000 1.101 28 D HN 0.526 nan 8.370 nan 0.000 0.515 29 Y N 1.072 121.287 120.300 -0.141 0.000 2.490 29 Y HA 0.178 4.689 4.550 -0.065 0.000 0.281 29 Y C 1.869 177.694 175.900 -0.124 0.000 1.174 29 Y CA 0.661 58.672 58.100 -0.148 0.000 1.295 29 Y CB 0.750 39.107 38.460 -0.172 0.000 1.062 29 Y HN 0.722 nan 8.280 nan 0.000 0.522 30 G N -0.740 108.062 108.800 0.004 0.000 2.472 30 G HA2 -0.226 3.697 3.960 -0.062 0.000 0.217 30 G HA3 -0.226 3.697 3.960 -0.062 0.000 0.217 30 G C 1.316 176.206 174.900 -0.016 0.000 2.125 30 G CA -0.242 44.848 45.100 -0.017 0.000 1.637 30 G HN 0.348 nan 8.290 nan 0.000 0.548 31 G N 0.117 108.909 108.800 -0.013 0.000 3.042 31 G HA2 0.525 4.448 3.960 -0.062 0.000 0.212 31 G HA3 0.525 4.448 3.960 -0.062 0.000 0.212 31 G C -0.017 174.872 174.900 -0.018 0.000 1.166 31 G CA 1.334 46.422 45.100 -0.021 0.000 0.767 31 G HN 1.576 nan 8.290 nan 0.000 0.546 32 V N 0.158 120.069 119.914 -0.004 0.000 3.077 32 V HA 0.693 4.776 4.120 -0.062 0.000 0.299 32 V C -0.665 175.445 176.094 0.027 0.000 1.276 32 V CA -0.112 62.187 62.300 -0.002 0.000 0.993 32 V CB 2.376 34.179 31.823 -0.032 0.000 1.076 32 V HN 0.323 nan 8.190 nan 0.000 0.434 33 T N 2.090 116.657 114.554 0.021 0.000 2.930 33 T HA 0.707 5.020 4.350 -0.062 0.000 0.290 33 T C -0.661 174.073 174.700 0.057 0.000 1.052 33 T CA -0.695 61.422 62.100 0.028 0.000 1.017 33 T CB 1.734 70.604 68.868 0.003 0.000 1.137 33 T HN 0.682 nan 8.240 nan 0.000 0.511 34 V N 3.446 123.406 119.914 0.078 0.000 2.267 34 V HA 0.248 4.331 4.120 -0.062 0.000 0.254 34 V C 0.422 176.582 176.094 0.110 0.000 1.144 34 V CA -0.412 61.969 62.300 0.134 0.000 0.992 34 V CB -0.364 31.593 31.823 0.223 0.000 1.199 34 V HN 1.024 nan 8.190 nan 0.000 0.493 35 D N 2.116 122.571 120.400 0.091 0.000 2.424 35 D HA 0.138 4.740 4.640 -0.062 0.000 0.220 35 D C 0.288 176.639 176.300 0.086 0.000 1.150 35 D CA -0.098 53.948 54.000 0.077 0.000 0.831 35 D CB 0.724 41.555 40.800 0.051 0.000 0.981 35 D HN 0.596 nan 8.370 nan 0.000 0.500 36 E N 0.171 120.436 120.200 0.108 0.000 2.335 36 E HA 0.288 4.601 4.350 -0.062 0.000 0.280 36 E C -1.528 175.151 176.600 0.132 0.000 0.918 36 E CA -0.976 55.487 56.400 0.105 0.000 0.765 36 E CB 2.037 31.791 29.700 0.090 0.000 1.218 36 E HN -0.003 nan 8.360 nan 0.000 0.425 37 L N 3.985 125.282 121.223 0.123 0.000 2.477 37 L HA 0.324 4.626 4.340 -0.062 0.000 0.272 37 L C 1.095 178.022 176.870 0.095 0.000 1.157 37 L CA 2.027 56.941 54.840 0.123 0.000 0.889 37 L CB 0.409 42.536 42.059 0.112 0.000 1.158 37 L HN 0.866 nan 8.230 nan 0.000 0.473 38 G N 2.952 111.817 108.800 0.108 0.000 2.143 38 G HA2 -0.348 3.575 3.960 -0.062 0.000 0.248 38 G HA3 -0.348 3.575 3.960 -0.062 0.000 0.248 38 G C 0.561 175.546 174.900 0.143 0.000 0.991 38 G CA 0.414 45.571 45.100 0.096 0.000 0.689 38 G HN 0.774 nan 8.290 nan 0.000 0.522 39 K N 0.432 120.938 120.400 0.177 0.000 2.530 39 K HA 0.252 4.535 4.320 -0.062 0.000 0.280 39 K C 0.743 177.463 176.600 0.199 0.000 1.004 39 K CA -0.101 56.284 56.287 0.164 0.000 1.071 39 K CB 0.296 32.892 32.500 0.160 0.000 0.876 39 K HN 0.078 nan 8.250 nan 0.000 0.487 40 V N 7.179 127.177 119.914 0.140 0.000 2.439 40 V HA 0.136 4.219 4.120 -0.062 0.000 0.271 40 V C 0.429 176.585 176.094 0.103 0.000 1.040 40 V CA -0.086 62.298 62.300 0.140 0.000 1.002 40 V CB 0.129 32.010 31.823 0.095 0.000 1.000 40 V HN 0.615 nan 8.190 nan 0.000 0.477 41 L N 4.203 125.499 121.223 0.122 0.000 2.286 41 L HA 0.705 5.008 4.340 -0.062 0.000 0.265 41 L C 0.522 177.371 176.870 -0.035 0.000 1.012 41 L CA -0.683 54.141 54.840 -0.027 0.000 0.818 41 L CB 2.410 44.329 42.059 -0.234 0.000 1.337 41 L HN 0.669 nan 8.230 nan 0.000 0.438 42 T N -3.578 110.902 114.554 -0.124 0.000 2.929 42 T HA 0.360 4.673 4.350 -0.062 0.000 0.284 42 T C -2.196 172.381 174.700 -0.205 0.000 1.014 42 T CA -1.958 60.064 62.100 -0.130 0.000 1.051 42 T CB 1.837 70.626 68.868 -0.132 0.000 1.028 42 T HN 0.253 nan 8.240 nan 0.000 0.485 43 P HA -0.071 nan 4.420 nan 0.000 0.217 43 P C 1.543 178.684 177.300 -0.264 0.000 1.148 43 P CA 1.120 64.060 63.100 -0.267 0.000 0.828 43 P CB -0.197 31.323 31.700 -0.300 0.000 0.783 44 T N -0.632 113.774 114.554 -0.246 0.000 2.788 44 T HA -0.190 4.123 4.350 -0.062 0.000 0.268 44 T C 1.762 176.340 174.700 -0.204 0.000 1.044 44 T CA 1.273 63.247 62.100 -0.209 0.000 1.139 44 T CB -0.629 68.128 68.868 -0.186 0.000 0.867 44 T HN 0.341 nan 8.240 nan 0.000 0.454 45 Q N 0.526 120.180 119.800 -0.245 0.000 2.224 45 Q HA -0.007 4.296 4.340 -0.062 0.000 0.203 45 Q C 1.992 177.745 176.000 -0.412 0.000 0.970 45 Q CA 0.994 56.628 55.803 -0.281 0.000 0.865 45 Q CB -0.022 28.535 28.738 -0.302 0.000 0.922 45 Q HN 0.576 nan 8.270 nan 0.000 0.445 46 V N -2.351 117.263 119.914 -0.500 0.000 3.085 46 V HA 0.154 4.237 4.120 -0.062 0.000 0.345 46 V C 1.417 177.427 176.094 -0.140 0.000 1.397 46 V CA -0.068 61.819 62.300 -0.688 0.000 1.165 46 V CB -0.512 30.689 31.823 -1.037 0.000 1.153 46 V HN 0.293 nan 8.190 nan 0.000 0.495 47 M N -0.733 118.817 119.600 -0.083 0.000 2.394 47 M HA 0.205 4.648 4.480 -0.062 0.000 0.264 47 M C 0.441 176.859 176.300 0.196 0.000 1.073 47 M CA 1.371 56.697 55.300 0.045 0.000 1.111 47 M CB -0.377 32.200 32.600 -0.037 0.000 1.401 47 M HN 0.411 nan 8.290 nan 0.000 0.448 48 N N 2.001 120.748 118.700 0.078 0.000 2.483 48 N HA 0.320 5.023 4.740 -0.062 0.000 0.285 48 N C -0.765 174.423 175.510 -0.537 0.000 1.210 48 N CA -0.633 52.354 53.050 -0.105 0.000 0.931 48 N CB 0.826 39.256 38.487 -0.095 0.000 1.220 48 N HN 0.290 nan 8.380 nan 0.000 0.542 49 R N 0.095 119.980 120.500 -1.025 0.000 2.740 49 R HA 0.133 4.436 4.340 -0.062 0.000 0.263 49 R C -2.226 173.784 176.300 -0.483 0.000 0.997 49 R CA -0.645 54.823 56.100 -1.053 0.000 1.108 49 R CB -0.805 29.080 30.300 -0.691 0.000 0.969 49 R HN 0.303 nan 8.270 nan 0.000 0.431 50 P HA -0.046 nan 4.420 nan 0.000 0.269 50 P C 0.097 177.185 177.300 -0.354 0.000 1.215 50 P CA -0.192 62.504 63.100 -0.674 0.000 0.780 50 P CB 1.157 32.260 31.700 -0.994 0.000 0.898 51 S N 0.653 116.193 115.700 -0.267 0.000 2.402 51 S HA -0.010 4.423 4.470 -0.062 0.000 0.229 51 S C 0.805 175.308 174.600 -0.162 0.000 1.021 51 S CA 0.757 58.857 58.200 -0.168 0.000 0.974 51 S CB -0.662 62.468 63.200 -0.117 0.000 0.800 51 S HN 0.749 nan 8.310 nan 0.000 0.484 52 S N 0.614 116.188 115.700 -0.209 0.000 2.565 52 S HA 0.720 5.153 4.470 -0.062 0.000 0.269 52 S C -0.915 173.549 174.600 -0.227 0.000 1.153 52 S CA -1.052 57.044 58.200 -0.173 0.000 0.835 52 S CB 1.265 64.389 63.200 -0.127 0.000 1.122 52 S HN 0.816 nan 8.310 nan 0.000 0.462 53 I N -1.362 119.111 120.570 -0.161 0.000 2.934 53 I HA 0.957 5.090 4.170 -0.062 0.000 0.306 53 I C -0.634 175.477 176.117 -0.011 0.000 1.110 53 I CA -0.638 60.584 61.300 -0.130 0.000 1.019 53 I CB 1.970 39.876 38.000 -0.156 0.000 1.227 53 I HN 0.748 nan 8.210 nan 0.000 0.434 54 S N 2.759 118.497 115.700 0.064 0.000 2.565 54 S HA 0.828 5.260 4.470 -0.062 0.000 0.269 54 S C -2.228 172.514 174.600 0.236 0.000 1.153 54 S CA -0.556 57.653 58.200 0.016 0.000 0.835 54 S CB 1.550 64.683 63.200 -0.111 0.000 1.122 54 S HN 0.946 nan 8.310 nan 0.000 0.462 55 W N 1.234 122.439 121.300 -0.157 0.000 3.146 55 W HA 0.602 5.229 4.660 -0.055 0.000 0.319 55 W C -1.341 175.043 176.519 -0.225 0.000 1.258 55 W CA -0.703 56.547 57.345 -0.157 0.000 1.189 55 W CB 0.014 29.392 29.460 -0.137 0.000 1.412 55 W HN 0.554 nan 8.180 nan 0.000 0.567 56 D N 1.116 121.418 120.400 -0.163 0.000 2.487 56 D HA 0.333 4.936 4.640 -0.062 0.000 0.243 56 D C 1.351 177.355 176.300 -0.494 0.000 1.154 56 D CA 2.654 56.448 54.000 -0.343 0.000 0.876 56 D CB 0.902 41.515 40.800 -0.311 0.000 1.161 56 D HN 1.236 nan 8.370 nan 0.000 0.478 57 G N 2.795 111.381 108.800 -0.356 0.000 2.159 57 G HA2 -0.266 3.657 3.960 -0.062 0.000 0.256 57 G HA3 -0.266 3.657 3.960 -0.062 0.000 0.256 57 G C 0.485 175.225 174.900 -0.266 0.000 0.977 57 G CA 0.314 45.272 45.100 -0.238 0.000 0.652 57 G HN 0.814 nan 8.290 nan 0.000 0.531 58 L N -0.491 120.323 121.223 -0.681 0.000 2.559 58 L HA 0.631 4.934 4.340 -0.062 0.000 0.282 58 L C -0.129 176.546 176.870 -0.325 0.000 1.232 58 L CA -0.004 54.295 54.840 -0.902 0.000 0.885 58 L CB 0.739 41.702 42.059 -1.828 0.000 1.131 58 L HN 0.092 nan 8.230 nan 0.000 0.498 59 D N 4.812 125.211 120.400 -0.003 0.000 2.440 59 D HA 0.360 4.963 4.640 -0.062 0.000 0.239 59 D C -1.961 174.419 176.300 0.133 0.000 1.084 59 D CA -2.042 52.010 54.000 0.086 0.000 0.843 59 D CB 2.029 42.933 40.800 0.173 0.000 1.097 59 D HN 0.475 nan 8.370 nan 0.000 0.531 60 P HA 0.026 nan 4.420 nan 0.000 0.234 60 P C 0.957 178.300 177.300 0.073 0.000 1.167 60 P CA 0.375 63.501 63.100 0.044 0.000 0.763 60 P CB 0.362 32.056 31.700 -0.010 0.000 0.835 61 G N -0.813 108.029 108.800 0.070 0.000 3.126 61 G HA2 0.065 3.988 3.960 -0.062 0.000 0.224 61 G HA3 0.065 3.988 3.960 -0.062 0.000 0.224 61 G C 0.514 175.441 174.900 0.045 0.000 1.142 61 G CA -0.099 45.032 45.100 0.050 0.000 0.759 61 G HN 0.228 nan 8.290 nan 0.000 0.550 62 K N -0.156 120.288 120.400 0.075 0.000 2.238 62 K HA 0.656 4.939 4.320 -0.062 0.000 0.239 62 K C -0.773 175.767 176.600 -0.100 0.000 0.987 62 K CA -0.695 55.554 56.287 -0.064 0.000 0.857 62 K CB 2.134 34.524 32.500 -0.183 0.000 1.154 62 K HN -0.047 nan 8.250 nan 0.000 0.439 63 L N 1.982 123.056 121.223 -0.249 0.000 2.322 63 L HA 0.495 4.798 4.340 -0.062 0.000 0.279 63 L C -1.051 175.598 176.870 -0.367 0.000 1.036 63 L CA -0.813 53.941 54.840 -0.144 0.000 0.807 63 L CB 0.568 42.596 42.059 -0.051 0.000 1.226 63 L HN 0.523 nan 8.230 nan 0.000 0.433 64 Y N -0.304 120.081 120.300 0.142 0.000 2.553 64 Y HA 0.431 4.943 4.550 -0.063 0.000 0.347 64 Y C 0.080 176.056 175.900 0.127 0.000 1.019 64 Y CA -0.820 57.373 58.100 0.155 0.000 1.032 64 Y CB 2.404 40.983 38.460 0.199 0.000 1.284 64 Y HN 0.360 nan 8.280 nan 0.000 0.466 65 T N 3.325 118.074 114.554 0.325 0.000 2.824 65 T HA 0.560 4.873 4.350 -0.062 0.000 0.280 65 T C -1.481 173.381 174.700 0.271 0.000 0.995 65 T CA -0.460 61.800 62.100 0.266 0.000 1.009 65 T CB 0.887 69.935 68.868 0.300 0.000 0.955 65 T HN 0.390 nan 8.240 nan 0.000 0.452 66 L N 4.724 126.046 121.223 0.165 0.000 2.362 66 L HA 0.825 5.128 4.340 -0.062 0.000 0.275 66 L C -1.400 175.551 176.870 0.134 0.000 0.998 66 L CA -0.519 54.423 54.840 0.170 0.000 0.820 66 L CB 1.654 43.797 42.059 0.141 0.000 1.270 66 L HN 0.459 nan 8.230 nan 0.000 0.415 67 V N 5.096 125.169 119.914 0.265 0.000 2.808 67 V HA 0.550 4.633 4.120 -0.062 0.000 0.308 67 V C -1.194 174.981 176.094 0.135 0.000 1.099 67 V CA -0.639 61.765 62.300 0.173 0.000 0.920 67 V CB 1.858 33.821 31.823 0.233 0.000 1.014 67 V HN 0.671 nan 8.190 nan 0.000 0.425 68 L N 3.326 124.509 121.223 -0.065 0.000 2.349 68 L HA 0.907 5.210 4.340 -0.062 0.000 0.278 68 L C -0.333 176.521 176.870 -0.026 0.000 0.996 68 L CA 0.467 55.090 54.840 -0.362 0.000 0.825 68 L CB 1.802 43.345 42.059 -0.859 0.000 1.243 68 L HN 0.864 nan 8.230 nan 0.000 0.412 69 T N 2.427 117.009 114.554 0.046 0.000 2.916 69 T HA 0.451 4.763 4.350 -0.062 0.000 0.305 69 T C -1.890 172.902 174.700 0.153 0.000 1.119 69 T CA -0.491 61.733 62.100 0.207 0.000 1.008 69 T CB 1.280 70.297 68.868 0.248 0.000 1.129 69 T HN 0.656 nan 8.240 nan 0.000 0.480 70 D N 3.838 124.390 120.400 0.254 0.000 2.461 70 D HA 0.410 5.013 4.640 -0.062 0.000 0.240 70 D C -1.508 174.839 176.300 0.078 0.000 1.094 70 D CA -2.373 51.644 54.000 0.028 0.000 0.868 70 D CB 1.968 42.873 40.800 0.175 0.000 1.062 70 D HN 0.204 nan 8.370 nan 0.000 0.530 71 P HA -0.002 nan 4.420 nan 0.000 0.226 71 P C -0.252 177.021 177.300 -0.044 0.000 1.153 71 P CA 0.470 63.572 63.100 0.003 0.000 0.777 71 P CB 0.462 32.139 31.700 -0.039 0.000 0.794 72 D N 0.479 120.793 120.400 -0.143 0.000 3.072 72 D HA 0.317 4.920 4.640 -0.062 0.000 0.250 72 D C 0.143 176.250 176.300 -0.322 0.000 1.304 72 D CA -0.045 53.774 54.000 -0.303 0.000 0.861 72 D CB 0.004 40.510 40.800 -0.490 0.000 1.062 72 D HN 0.090 nan 8.370 nan 0.000 0.481 73 A N 1.785 124.596 122.820 -0.015 0.000 2.273 73 A HA 0.489 4.771 4.320 -0.062 0.000 0.315 73 A C -1.747 175.915 177.584 0.130 0.000 1.256 73 A CA -1.299 50.847 52.037 0.181 0.000 0.851 73 A CB 1.601 20.844 19.000 0.405 0.000 1.172 73 A HN -0.081 nan 8.150 nan 0.000 0.508 74 P HA 0.020 nan 4.420 nan 0.000 0.240 74 P C 0.255 177.564 177.300 0.015 0.000 1.190 74 P CA 0.885 64.076 63.100 0.151 0.000 0.781 74 P CB 0.268 32.054 31.700 0.143 0.000 0.931 75 S N -2.105 113.500 115.700 -0.160 0.000 2.607 75 S HA 0.440 4.873 4.470 -0.062 0.000 0.273 75 S C 0.770 175.196 174.600 -0.291 0.000 1.148 75 S CA -0.875 57.154 58.200 -0.285 0.000 0.833 75 S CB 2.075 65.207 63.200 -0.114 0.000 1.130 75 S HN -0.175 nan 8.310 nan 0.000 0.470 76 R N 0.397 120.721 120.500 -0.294 0.000 2.115 76 R HA 0.056 4.359 4.340 -0.062 0.000 0.230 76 R C 1.739 177.960 176.300 -0.132 0.000 1.111 76 R CA 1.300 57.278 56.100 -0.203 0.000 0.976 76 R CB -0.279 29.917 30.300 -0.173 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.445 77 K N 0.352 120.685 120.400 -0.111 0.000 2.155 77 K HA -0.042 4.241 4.320 -0.062 0.000 0.203 77 K C -0.381 176.168 176.600 -0.085 0.000 1.052 77 K CA 1.284 57.522 56.287 -0.081 0.000 0.948 77 K CB 0.503 32.965 32.500 -0.063 0.000 0.728 77 K HN 0.132 nan 8.250 nan 0.000 0.448 78 D N 0.530 120.868 120.400 -0.104 0.000 2.552 78 D HA 0.107 4.710 4.640 -0.062 0.000 0.285 78 D C -2.545 173.666 176.300 -0.147 0.000 1.206 78 D CA -1.132 52.800 54.000 -0.113 0.000 0.826 78 D CB 1.484 42.219 40.800 -0.107 0.000 1.179 78 D HN 0.123 nan 8.370 nan 0.000 0.508 79 P HA 0.045 nan 4.420 nan 0.000 0.225 79 P C 0.874 178.094 177.300 -0.132 0.000 1.768 79 P CA -0.194 62.834 63.100 -0.120 0.000 0.943 79 P CB -0.185 31.463 31.700 -0.087 0.000 1.936 80 K N -0.354 119.884 120.400 -0.270 0.000 2.360 80 K HA -0.061 4.222 4.320 -0.062 0.000 0.201 80 K C 0.624 177.057 176.600 -0.277 0.000 1.046 80 K CA 1.219 57.298 56.287 -0.346 0.000 0.945 80 K CB -0.581 31.602 32.500 -0.529 0.000 0.750 80 K HN 0.227 nan 8.250 nan 0.000 0.464 81 F N 1.589 121.579 119.950 0.067 0.000 2.647 81 F HA 0.261 4.751 4.527 -0.063 0.000 0.300 81 F C 0.497 176.374 175.800 0.128 0.000 1.106 81 F CA -1.314 56.754 58.000 0.113 0.000 1.313 81 F CB 0.407 39.519 39.000 0.187 0.000 1.007 81 F HN -0.114 nan 8.300 nan 0.000 0.536 82 R N 2.628 123.247 120.500 0.199 0.000 2.504 82 R HA 0.001 4.304 4.340 -0.062 0.000 0.291 82 R C -0.292 176.110 176.300 0.170 0.000 0.974 82 R CA 0.409 56.603 56.100 0.156 0.000 1.077 82 R CB 0.370 30.709 30.300 0.065 0.000 0.926 82 R HN 0.311 nan 8.270 nan 0.000 0.407 83 E N 3.394 123.718 120.200 0.205 0.000 2.283 83 E HA 0.094 4.407 4.350 -0.062 0.000 0.267 83 E C -1.342 175.468 176.600 0.351 0.000 1.045 83 E CA -0.554 56.009 56.400 0.271 0.000 0.884 83 E CB 0.919 30.793 29.700 0.290 0.000 1.106 83 E HN 0.550 nan 8.360 nan 0.000 0.408 84 W N 4.612 126.020 121.300 0.179 0.000 2.316 84 W HA 0.110 4.728 4.660 -0.069 0.000 0.308 84 W C -0.356 176.194 176.519 0.052 0.000 1.106 84 W CA -0.458 56.945 57.345 0.097 0.000 1.262 84 W CB 0.601 30.097 29.460 0.059 0.000 1.233 84 W HN 0.509 nan 8.180 nan 0.000 0.447 85 H N 3.882 122.776 119.070 -0.294 0.000 2.517 85 H HA 0.251 4.769 4.556 -0.063 0.000 0.317 85 H C 0.080 175.165 175.328 -0.405 0.000 1.080 85 H CA -0.118 55.731 56.048 -0.332 0.000 1.301 85 H CB 0.958 30.199 29.762 -0.869 0.000 1.425 85 H HN 0.629 nan 8.280 nan 0.000 0.471 86 H N 2.839 121.830 119.070 -0.131 0.000 2.520 86 H HA 0.059 4.577 4.556 -0.064 0.000 0.279 86 H C -0.505 174.725 175.328 -0.164 0.000 0.990 86 H CA 0.530 56.497 56.048 -0.134 0.000 1.288 86 H CB 0.702 30.392 29.762 -0.120 0.000 1.446 86 H HN 0.395 nan 8.280 nan 0.000 0.538 87 F N 0.845 120.682 119.950 -0.189 0.000 2.635 87 F HA 0.398 4.886 4.527 -0.065 0.000 0.314 87 F C -2.031 173.731 175.800 -0.063 0.000 1.119 87 F CA -1.378 56.577 58.000 -0.074 0.000 1.000 87 F CB 1.485 40.546 39.000 0.102 0.000 1.278 87 F HN -0.180 nan 8.300 nan 0.000 0.446 88 L N 6.707 127.789 121.223 -0.234 0.000 2.528 88 L HA 0.819 5.122 4.340 -0.062 0.000 0.267 88 L C -1.958 174.683 176.870 -0.382 0.000 0.961 88 L CA -0.459 54.187 54.840 -0.324 0.000 0.866 88 L CB 1.809 43.680 42.059 -0.314 0.000 1.248 88 L HN 0.353 nan 8.230 nan 0.000 0.404 89 V N 5.201 124.895 119.914 -0.367 0.000 2.638 89 V HA 0.785 4.868 4.120 -0.062 0.000 0.306 89 V C -0.358 175.688 176.094 -0.079 0.000 1.052 89 V CA -0.521 61.626 62.300 -0.255 0.000 0.885 89 V CB 2.088 33.703 31.823 -0.348 0.000 0.999 89 V HN 0.647 nan 8.190 nan 0.000 0.424 90 V N 1.264 121.161 119.914 -0.027 0.000 3.019 90 V HA 0.723 4.806 4.120 -0.062 0.000 0.317 90 V C 0.280 176.393 176.094 0.031 0.000 1.094 90 V CA -0.904 61.409 62.300 0.022 0.000 1.000 90 V CB 1.802 33.620 31.823 -0.009 0.000 1.060 90 V HN 0.843 nan 8.190 nan 0.000 0.443 91 N N -0.144 118.582 118.700 0.044 0.000 2.747 91 N HA -0.193 4.510 4.740 -0.062 0.000 0.249 91 N C -0.314 175.248 175.510 0.087 0.000 1.107 91 N CA 1.439 54.518 53.050 0.048 0.000 0.707 91 N CB -1.089 37.410 38.487 0.021 0.000 1.054 91 N HN 1.029 nan 8.380 nan 0.000 0.555 92 M N 0.759 120.444 119.600 0.142 0.000 2.200 92 M HA 0.088 4.531 4.480 -0.062 0.000 0.355 92 M C -0.010 176.440 176.300 0.250 0.000 1.283 92 M CA 0.098 55.508 55.300 0.184 0.000 1.124 92 M CB 0.491 33.224 32.600 0.221 0.000 1.625 92 M HN -0.062 nan 8.290 nan 0.000 0.463 93 K N 4.761 125.275 120.400 0.190 0.000 2.310 93 K HA 0.393 4.676 4.320 -0.062 0.000 0.290 93 K C 0.781 177.518 176.600 0.229 0.000 1.077 93 K CA 0.326 56.729 56.287 0.193 0.000 0.922 93 K CB 0.413 32.979 32.500 0.109 0.000 1.057 93 K HN 1.003 nan 8.250 nan 0.000 0.479 94 G N 3.789 112.812 108.800 0.371 0.000 2.651 94 G HA2 -0.416 3.507 3.960 -0.062 0.000 0.315 94 G HA3 -0.416 3.507 3.960 -0.062 0.000 0.315 94 G C 0.338 175.300 174.900 0.104 0.000 1.258 94 G CA 0.643 45.868 45.100 0.209 0.000 1.002 94 G HN 0.810 nan 8.290 nan 0.000 0.551 95 N N 1.345 120.008 118.700 -0.063 0.000 2.273 95 N HA 0.196 4.899 4.740 -0.062 0.000 0.231 95 N C -0.086 175.451 175.510 0.045 0.000 1.134 95 N CA 0.765 53.825 53.050 0.016 0.000 0.856 95 N CB 0.560 38.949 38.487 -0.164 0.000 1.068 95 N HN 0.485 nan 8.380 nan 0.000 0.510 96 D N 1.250 121.686 120.400 0.059 0.000 2.453 96 D HA 0.187 4.790 4.640 -0.062 0.000 0.223 96 D C 1.238 177.591 176.300 0.089 0.000 1.183 96 D CA -0.407 53.624 54.000 0.053 0.000 0.933 96 D CB 0.168 40.994 40.800 0.044 0.000 1.038 96 D HN 0.145 nan 8.370 nan 0.000 0.513 97 I N 1.855 122.484 120.570 0.098 0.000 2.194 97 I HA -0.333 3.800 4.170 -0.062 0.000 0.246 97 I C 2.338 178.535 176.117 0.135 0.000 1.093 97 I CA 1.293 62.680 61.300 0.145 0.000 1.355 97 I CB -0.255 37.862 38.000 0.196 0.000 1.046 97 I HN 0.383 nan 8.210 nan 0.000 0.413 98 S N 0.168 115.929 115.700 0.102 0.000 2.442 98 S HA -0.157 4.276 4.470 -0.062 0.000 0.236 98 S C 2.017 176.663 174.600 0.077 0.000 1.007 98 S CA 1.128 59.382 58.200 0.089 0.000 0.965 98 S CB -0.667 62.569 63.200 0.060 0.000 0.773 98 S HN 0.585 nan 8.310 nan 0.000 0.504 99 S N 1.104 116.849 115.700 0.075 0.000 2.489 99 S HA 0.272 4.705 4.470 -0.062 0.000 0.228 99 S C 1.160 175.802 174.600 0.069 0.000 0.995 99 S CA 0.109 58.349 58.200 0.067 0.000 0.934 99 S CB -0.963 62.279 63.200 0.069 0.000 0.771 99 S HN 0.694 nan 8.310 nan 0.000 0.522 100 G N 0.623 109.469 108.800 0.076 0.000 2.599 100 G HA2 0.457 4.380 3.960 -0.062 0.000 0.264 100 G HA3 0.457 4.380 3.960 -0.062 0.000 0.264 100 G C -0.748 174.177 174.900 0.043 0.000 1.200 100 G CA -0.503 44.634 45.100 0.061 0.000 0.896 100 G HN 0.253 nan 8.290 nan 0.000 0.536 101 T N 0.662 115.230 114.554 0.024 0.000 2.728 101 T HA 0.316 4.628 4.350 -0.062 0.000 0.296 101 T C 0.263 174.961 174.700 -0.003 0.000 0.940 101 T CA -0.224 61.887 62.100 0.017 0.000 1.013 101 T CB 1.197 70.072 68.868 0.011 0.000 0.912 101 T HN 0.254 nan 8.240 nan 0.000 0.484 102 V N 6.381 126.304 119.914 0.016 0.000 2.405 102 V HA 0.141 4.224 4.120 -0.062 0.000 0.264 102 V C 1.320 177.417 176.094 0.005 0.000 1.048 102 V CA -0.014 62.290 62.300 0.007 0.000 0.966 102 V CB 0.268 32.151 31.823 0.101 0.000 1.015 102 V HN 0.869 nan 8.190 nan 0.000 0.477 103 L N 2.905 124.108 121.223 -0.034 0.000 2.162 103 L HA 0.141 4.444 4.340 -0.062 0.000 0.205 103 L C 0.748 177.610 176.870 -0.013 0.000 1.086 103 L CA 0.857 55.689 54.840 -0.014 0.000 0.778 103 L CB 0.064 42.110 42.059 -0.021 0.000 0.928 103 L HN 0.590 nan 8.230 nan 0.000 0.446 104 S N -0.096 115.584 115.700 -0.033 0.000 2.779 104 S HA 0.270 4.703 4.470 -0.062 0.000 0.293 104 S C -0.546 174.108 174.600 0.091 0.000 1.150 104 S CA -0.708 57.461 58.200 -0.051 0.000 1.057 104 S CB 1.649 64.726 63.200 -0.205 0.000 1.021 104 S HN 0.099 nan 8.310 nan 0.000 0.485 105 E N 1.410 121.674 120.200 0.106 0.000 2.415 105 E HA 0.003 4.316 4.350 -0.062 0.000 0.262 105 E C -0.626 176.118 176.600 0.238 0.000 1.038 105 E CA -0.022 56.518 56.400 0.233 0.000 0.921 105 E CB 0.507 30.287 29.700 0.134 0.000 0.950 105 E HN 0.623 nan 8.360 nan 0.000 0.438 106 Y N 2.396 122.763 120.300 0.112 0.000 2.632 106 Y HA 0.072 4.584 4.550 -0.062 0.000 0.329 106 Y C -0.625 175.266 175.900 -0.015 0.000 1.174 106 Y CA 0.103 58.113 58.100 -0.150 0.000 1.469 106 Y CB 0.388 38.476 38.460 -0.620 0.000 1.242 106 Y HN 0.110 nan 8.280 nan 0.000 0.540 107 V N 6.947 126.585 119.914 -0.459 0.000 2.540 107 V HA 0.506 4.589 4.120 -0.062 0.000 0.302 107 V C 0.600 176.462 176.094 -0.386 0.000 1.035 107 V CA -0.518 61.663 62.300 -0.198 0.000 0.873 107 V CB 1.455 33.313 31.823 0.059 0.000 0.992 107 V HN 1.034 nan 8.190 nan 0.000 0.428 108 G N 2.562 111.273 108.800 -0.149 0.000 2.653 108 G HA2 0.320 4.242 3.960 -0.062 0.000 0.265 108 G HA3 0.320 4.242 3.960 -0.062 0.000 0.265 108 G C 0.165 174.987 174.900 -0.129 0.000 1.237 108 G CA -0.348 44.688 45.100 -0.106 0.000 0.946 108 G HN 0.699 nan 8.290 nan 0.000 0.522 109 S N -0.947 114.518 115.700 -0.392 0.000 2.544 109 S HA 0.375 4.808 4.470 -0.062 0.000 0.290 109 S C 0.835 175.287 174.600 -0.246 0.000 1.276 109 S CA 0.422 58.277 58.200 -0.574 0.000 1.075 109 S CB 1.093 63.700 63.200 -0.989 0.000 0.849 109 S HN 1.039 nan 8.310 nan 0.000 0.494 110 G N 3.981 112.721 108.800 -0.100 0.000 4.951 110 G HA2 0.342 4.265 3.960 -0.062 0.000 0.282 110 G HA3 0.342 4.265 3.960 -0.062 0.000 0.282 110 G C -2.870 172.013 174.900 -0.028 0.000 1.301 110 G CA -1.065 43.965 45.100 -0.116 0.000 0.975 110 G HN 0.455 nan 8.290 nan 0.000 0.589 111 P HA 0.204 nan 4.420 nan 0.000 0.267 111 P C -2.840 174.530 177.300 0.116 0.000 1.205 111 P CA -1.162 61.760 63.100 -0.296 0.000 0.765 111 P CB 1.540 32.902 31.700 -0.563 0.000 0.828 112 P HA 0.111 nan 4.420 nan 0.000 0.272 112 P C 0.227 177.617 177.300 0.150 0.000 1.223 112 P CA -0.033 63.239 63.100 0.287 0.000 0.784 112 P CB 0.448 32.269 31.700 0.201 0.000 0.923 113 K N 2.152 122.451 120.400 -0.169 0.000 2.436 113 K HA -0.054 4.229 4.320 -0.062 0.000 0.275 113 K C 0.045 176.530 176.600 -0.193 0.000 0.999 113 K CA 0.470 56.454 56.287 -0.506 0.000 0.980 113 K CB -0.152 31.626 32.500 -1.203 0.000 0.919 113 K HN 0.536 nan 8.250 nan 0.000 0.484 114 D N 1.128 121.454 120.400 -0.123 0.000 3.041 114 D HA -0.140 4.463 4.640 -0.062 0.000 0.220 114 D C 0.470 176.775 176.300 0.008 0.000 1.157 114 D CA 1.686 55.652 54.000 -0.058 0.000 0.876 114 D CB -1.341 39.402 40.800 -0.096 0.000 1.107 114 D HN 0.813 nan 8.370 nan 0.000 0.422 115 T N -2.856 111.742 114.554 0.074 0.000 3.054 115 T HA 0.475 4.788 4.350 -0.062 0.000 0.255 115 T C 1.144 175.929 174.700 0.142 0.000 1.035 115 T CA 0.803 62.974 62.100 0.119 0.000 0.941 115 T CB 1.058 70.064 68.868 0.230 0.000 1.026 115 T HN 0.783 nan 8.240 nan 0.000 0.533 116 G N 1.858 110.740 108.800 0.136 0.000 2.698 116 G HA2 -0.172 3.751 3.960 -0.062 0.000 0.233 116 G HA3 -0.172 3.751 3.960 -0.062 0.000 0.233 116 G C -0.592 174.438 174.900 0.217 0.000 1.352 116 G CA -0.510 44.667 45.100 0.128 0.000 0.879 116 G HN 0.646 nan 8.290 nan 0.000 0.567 117 L N 1.439 122.756 121.223 0.157 0.000 2.360 117 L HA 0.325 4.628 4.340 -0.062 0.000 0.276 117 L C 1.025 178.010 176.870 0.193 0.000 1.121 117 L CA -0.325 54.622 54.840 0.179 0.000 0.845 117 L CB 0.392 42.512 42.059 0.102 0.000 1.143 117 L HN 0.525 nan 8.230 nan 0.000 0.452 118 H N 3.564 122.621 119.070 -0.021 0.000 2.467 118 H HA 0.351 4.873 4.556 -0.058 0.000 0.331 118 H C -0.386 174.722 175.328 -0.366 0.000 1.120 118 H CA -1.049 54.867 56.048 -0.221 0.000 1.270 118 H CB 1.352 30.885 29.762 -0.380 0.000 1.466 118 H HN 0.471 nan 8.280 nan 0.000 0.504 119 R N 2.496 122.803 120.500 -0.321 0.000 2.267 119 R HA 0.129 4.432 4.340 -0.062 0.000 0.319 119 R C -1.072 174.826 176.300 -0.671 0.000 1.067 119 R CA -0.170 55.707 56.100 -0.372 0.000 0.936 119 R CB 0.291 30.432 30.300 -0.265 0.000 1.006 119 R HN 0.470 nan 8.270 nan 0.000 0.452 120 Y N 1.877 121.888 120.300 -0.482 0.000 2.342 120 Y HA 0.257 4.777 4.550 -0.050 0.000 0.338 120 Y C 0.001 175.632 175.900 -0.448 0.000 0.965 120 Y CA -0.764 56.944 58.100 -0.654 0.000 1.159 120 Y CB 1.474 39.081 38.460 -1.421 0.000 1.157 120 Y HN 0.221 nan 8.280 nan 0.000 0.486 121 V N 3.721 123.548 119.914 -0.145 0.000 2.357 121 V HA 0.234 4.317 4.120 -0.062 0.000 0.284 121 V C -0.771 175.393 176.094 0.117 0.000 1.018 121 V CA -1.253 61.063 62.300 0.026 0.000 0.841 121 V CB 0.510 32.346 31.823 0.022 0.000 0.991 121 V HN 0.700 nan 8.190 nan 0.000 0.437 122 W N 5.465 126.916 121.300 0.252 0.000 2.390 122 W HA 0.747 5.368 4.660 -0.065 0.000 0.312 122 W C -0.425 176.217 176.519 0.206 0.000 1.123 122 W CA -0.329 57.173 57.345 0.262 0.000 1.202 122 W CB 1.325 30.949 29.460 0.273 0.000 1.251 122 W HN 0.359 nan 8.180 nan 0.000 0.511 123 L N 3.860 125.340 121.223 0.428 0.000 2.422 123 L HA 0.649 4.952 4.340 -0.062 0.000 0.264 123 L C -0.810 176.066 176.870 0.010 0.000 0.984 123 L CA -1.214 53.710 54.840 0.139 0.000 0.819 123 L CB 1.934 44.088 42.059 0.158 0.000 1.330 123 L HN -0.022 nan 8.230 nan 0.000 0.410 124 V N 1.951 121.677 119.914 -0.314 0.000 2.540 124 V HA 0.489 4.572 4.120 -0.062 0.000 0.302 124 V C -1.230 174.587 176.094 -0.463 0.000 1.035 124 V CA -0.674 61.406 62.300 -0.367 0.000 0.873 124 V CB 1.754 33.063 31.823 -0.856 0.000 0.992 124 V HN 0.427 nan 8.190 nan 0.000 0.428 125 Y N 1.663 121.992 120.300 0.049 0.000 2.393 125 Y HA 0.489 4.999 4.550 -0.067 0.000 0.341 125 Y C 0.315 176.335 175.900 0.199 0.000 0.988 125 Y CA -0.734 57.430 58.100 0.108 0.000 1.078 125 Y CB 1.724 40.260 38.460 0.127 0.000 1.203 125 Y HN 0.671 nan 8.280 nan 0.000 0.453 126 E N 3.178 123.560 120.200 0.303 0.000 2.194 126 E HA 0.216 4.529 4.350 -0.062 0.000 0.284 126 E C -1.104 175.523 176.600 0.045 0.000 1.035 126 E CA -0.517 55.958 56.400 0.125 0.000 0.836 126 E CB 0.695 30.488 29.700 0.156 0.000 1.070 126 E HN 0.645 nan 8.360 nan 0.000 0.401 127 Q N 3.107 122.866 119.800 -0.069 0.000 2.259 127 Q HA 0.093 4.396 4.340 -0.062 0.000 0.246 127 Q C 0.491 176.468 176.000 -0.037 0.000 0.920 127 Q CA -0.651 55.140 55.803 -0.020 0.000 0.895 127 Q CB 1.473 30.191 28.738 -0.033 0.000 1.220 127 Q HN 0.590 nan 8.270 nan 0.000 0.439 128 E N 0.949 121.156 120.200 0.011 0.000 2.076 128 E HA -0.093 4.220 4.350 -0.062 0.000 0.190 128 E C 0.481 177.084 176.600 0.005 0.000 0.979 128 E CA 0.982 57.389 56.400 0.011 0.000 0.807 128 E CB 0.396 30.117 29.700 0.035 0.000 0.761 128 E HN 0.581 nan 8.360 nan 0.000 0.454 129 Q N 0.145 119.955 119.800 0.017 0.000 2.668 129 Q HA 0.392 4.695 4.340 -0.062 0.000 0.298 129 Q C -2.820 173.180 176.000 0.001 0.000 1.071 129 Q CA -2.293 53.517 55.803 0.011 0.000 0.789 129 Q CB 0.952 29.706 28.738 0.026 0.000 1.497 129 Q HN -0.230 nan 8.270 nan 0.000 0.460 130 P HA 0.126 nan 4.420 nan 0.000 0.268 130 P C -0.490 176.800 177.300 -0.016 0.000 1.208 130 P CA 0.165 63.261 63.100 -0.007 0.000 0.777 130 P CB 0.523 32.223 31.700 0.000 0.000 0.875 131 L N 2.368 123.561 121.223 -0.050 0.000 2.317 131 L HA 0.411 4.714 4.340 -0.062 0.000 0.281 131 L C 0.690 177.515 176.870 -0.076 0.000 1.024 131 L CA -0.631 54.148 54.840 -0.101 0.000 0.810 131 L CB 1.288 43.180 42.059 -0.278 0.000 1.240 131 L HN 0.316 nan 8.230 nan 0.000 0.427 132 N N 1.924 120.606 118.700 -0.030 0.000 2.707 132 N HA 0.270 4.973 4.740 -0.062 0.000 0.235 132 N C -1.116 174.413 175.510 0.033 0.000 1.028 132 N CA -0.336 52.714 53.050 0.001 0.000 0.906 132 N CB 0.645 39.146 38.487 0.024 0.000 1.131 132 N HN 0.492 nan 8.380 nan 0.000 0.509 133 C N 1.682 120.976 119.300 -0.009 0.000 2.401 133 C HA 0.322 4.745 4.460 -0.062 0.000 0.365 133 C C 1.597 176.654 174.990 0.111 0.000 1.250 133 C CA -0.770 58.279 59.018 0.052 0.000 2.131 133 C CB 0.960 28.673 27.740 -0.045 0.000 2.445 133 C HN 0.701 nan 8.230 nan 0.000 0.550 134 D N 0.374 120.874 120.400 0.166 0.000 2.350 134 D HA -0.011 4.592 4.640 -0.062 0.000 0.213 134 D C 0.202 176.570 176.300 0.113 0.000 1.031 134 D CA 0.132 54.197 54.000 0.108 0.000 0.861 134 D CB -0.051 40.795 40.800 0.077 0.000 0.926 134 D HN 0.541 nan 8.370 nan 0.000 0.520 135 E N 2.678 122.978 120.200 0.167 0.000 2.467 135 E HA 0.116 4.429 4.350 -0.062 0.000 0.264 135 E C -1.982 174.678 176.600 0.101 0.000 1.020 135 E CA -0.837 55.660 56.400 0.162 0.000 0.945 135 E CB 0.113 29.959 29.700 0.243 0.000 0.942 135 E HN 0.227 nan 8.360 nan 0.000 0.449 136 P HA 0.064 nan 4.420 nan 0.000 0.271 136 P C -0.542 176.784 177.300 0.042 0.000 1.216 136 P CA -0.170 62.959 63.100 0.050 0.000 0.776 136 P CB 0.568 32.290 31.700 0.037 0.000 0.881 137 I N 3.835 124.423 120.570 0.030 0.000 2.379 137 I HA 0.168 4.301 4.170 -0.062 0.000 0.290 137 I C 0.780 176.900 176.117 0.005 0.000 1.063 137 I CA -0.253 61.060 61.300 0.021 0.000 1.351 137 I CB -0.375 37.639 38.000 0.024 0.000 1.410 137 I HN 0.225 nan 8.210 nan 0.000 0.505 138 L N 5.276 126.492 121.223 -0.012 0.000 2.295 138 L HA 0.355 4.658 4.340 -0.062 0.000 0.285 138 L C 0.802 177.652 176.870 -0.033 0.000 1.035 138 L CA -0.325 54.487 54.840 -0.047 0.000 0.806 138 L CB 1.642 43.629 42.059 -0.120 0.000 1.214 138 L HN 0.606 nan 8.230 nan 0.000 0.426 139 S N 1.402 117.087 115.700 -0.024 0.000 2.645 139 S HA 0.091 4.524 4.470 -0.062 0.000 0.266 139 S C 0.977 175.575 174.600 -0.004 0.000 1.258 139 S CA -0.470 57.731 58.200 0.001 0.000 0.990 139 S CB 0.749 63.953 63.200 0.006 0.000 0.967 139 S HN 0.788 nan 8.310 nan 0.000 0.556 140 N N 1.112 119.828 118.700 0.027 0.000 2.398 140 N HA 0.077 4.780 4.740 -0.062 0.000 0.188 140 N C 0.182 175.716 175.510 0.041 0.000 1.122 140 N CA 0.169 53.242 53.050 0.037 0.000 0.866 140 N CB 0.029 38.556 38.487 0.065 0.000 0.970 140 N HN 0.352 nan 8.380 nan 0.000 0.462 141 K N -0.332 120.085 120.400 0.029 0.000 2.399 141 K HA 0.230 4.513 4.320 -0.062 0.000 0.204 141 K C -0.281 176.335 176.600 0.028 0.000 1.023 141 K CA -0.109 56.197 56.287 0.031 0.000 1.127 141 K CB 0.481 32.996 32.500 0.026 0.000 0.856 141 K HN 0.172 nan 8.250 nan 0.000 0.514 142 S N -1.289 114.425 115.700 0.023 0.000 2.541 142 S HA 0.520 4.953 4.470 -0.062 0.000 0.271 142 S C 0.425 175.042 174.600 0.028 0.000 1.133 142 S CA -0.472 57.739 58.200 0.018 0.000 0.876 142 S CB 1.484 64.680 63.200 -0.007 0.000 1.105 142 S HN 0.204 nan 8.310 nan 0.000 0.470 143 G N 1.559 110.397 108.800 0.064 0.000 2.985 143 G HA2 0.144 4.067 3.960 -0.062 0.000 0.209 143 G HA3 0.144 4.067 3.960 -0.062 0.000 0.209 143 G C -0.157 174.714 174.900 -0.048 0.000 1.165 143 G CA -0.160 45.016 45.100 0.126 0.000 0.776 143 G HN 0.668 nan 8.290 nan 0.000 0.541 144 D N 1.385 121.745 120.400 -0.066 0.000 2.443 144 D HA 0.073 4.676 4.640 -0.062 0.000 0.239 144 D C 0.822 177.035 176.300 -0.145 0.000 1.136 144 D CA 0.213 54.161 54.000 -0.086 0.000 0.879 144 D CB 0.423 41.191 40.800 -0.052 0.000 1.195 144 D HN 0.100 nan 8.370 nan 0.000 0.443 145 N N 1.306 119.929 118.700 -0.128 0.000 2.753 145 N HA -0.224 4.479 4.740 -0.062 0.000 0.251 145 N C 0.760 176.172 175.510 -0.162 0.000 1.097 145 N CA 0.438 53.426 53.050 -0.104 0.000 0.786 145 N CB -0.378 38.083 38.487 -0.044 0.000 1.137 145 N HN 0.459 nan 8.380 nan 0.000 0.566 146 R N 0.296 120.544 120.500 -0.420 0.000 2.156 146 R HA 0.122 4.425 4.340 -0.062 0.000 0.207 146 R C 1.542 177.448 176.300 -0.656 0.000 1.040 146 R CA 0.999 56.588 56.100 -0.852 0.000 1.013 146 R CB -0.114 29.038 30.300 -1.912 0.000 0.931 146 R HN 0.230 nan 8.270 nan 0.000 0.465 147 G N 0.706 109.232 108.800 -0.457 0.000 2.562 147 G HA2 0.159 4.082 3.960 -0.062 0.000 0.275 147 G HA3 0.159 4.082 3.960 -0.062 0.000 0.275 147 G C -0.110 174.833 174.900 0.071 0.000 1.196 147 G CA -0.395 44.649 45.100 -0.093 0.000 0.908 147 G HN 0.031 nan 8.290 nan 0.000 0.524 148 K N -1.448 119.065 120.400 0.187 0.000 3.016 148 K HA -0.219 4.063 4.320 -0.062 0.000 0.262 148 K C -0.143 176.529 176.600 0.120 0.000 1.043 148 K CA 0.563 56.942 56.287 0.154 0.000 0.761 148 K CB -1.376 31.202 32.500 0.130 0.000 1.230 148 K HN 0.377 nan 8.250 nan 0.000 0.485 149 F N 1.624 121.560 119.950 -0.023 0.000 2.389 149 F HA 0.201 4.688 4.527 -0.066 0.000 0.337 149 F C 0.588 176.365 175.800 -0.038 0.000 1.112 149 F CA 0.034 57.969 58.000 -0.109 0.000 1.192 149 F CB 0.692 39.533 39.000 -0.265 0.000 1.185 149 F HN -0.146 nan 8.300 nan 0.000 0.552 150 K N 6.078 126.083 120.400 -0.659 0.000 2.616 150 K HA 0.199 4.482 4.320 -0.062 0.000 0.241 150 K C 0.233 176.513 176.600 -0.533 0.000 0.961 150 K CA -0.395 55.670 56.287 -0.370 0.000 0.942 150 K CB 1.943 34.329 32.500 -0.191 0.000 1.153 150 K HN 0.634 nan 8.250 nan 0.000 0.452 151 V N 2.721 122.520 119.914 -0.192 0.000 2.469 151 V HA -0.255 3.828 4.120 -0.062 0.000 0.251 151 V C 2.081 178.191 176.094 0.026 0.000 1.064 151 V CA 2.287 64.605 62.300 0.030 0.000 1.066 151 V CB -0.099 31.932 31.823 0.346 0.000 0.667 151 V HN 0.829 nan 8.190 nan 0.000 0.461 152 E N -0.619 119.599 120.200 0.029 0.000 2.106 152 E HA -0.173 4.139 4.350 -0.062 0.000 0.192 152 E C 2.242 178.812 176.600 -0.048 0.000 0.984 152 E CA 1.505 57.926 56.400 0.034 0.000 0.806 152 E CB -0.111 29.626 29.700 0.060 0.000 0.750 152 E HN 0.695 nan 8.360 nan 0.000 0.458 153 S N 0.246 115.882 115.700 -0.107 0.000 2.368 153 S HA -0.116 4.317 4.470 -0.062 0.000 0.224 153 S C 1.484 175.988 174.600 -0.159 0.000 1.029 153 S CA 0.961 59.076 58.200 -0.141 0.000 0.988 153 S CB -0.414 62.684 63.200 -0.170 0.000 0.838 153 S HN 0.394 nan 8.310 nan 0.000 0.462 154 F N 3.716 123.475 119.950 -0.317 0.000 2.102 154 F HA -0.213 4.276 4.527 -0.065 0.000 0.298 154 F C 2.294 178.026 175.800 -0.113 0.000 1.105 154 F CA 1.890 59.768 58.000 -0.203 0.000 1.239 154 F CB -0.232 38.649 39.000 -0.199 0.000 0.991 154 F HN 0.111 nan 8.300 nan 0.000 0.474 155 R N 0.537 120.996 120.500 -0.067 0.000 2.115 155 R HA -0.045 4.258 4.340 -0.062 0.000 0.226 155 R C 1.833 178.006 176.300 -0.211 0.000 1.100 155 R CA 1.648 57.592 56.100 -0.260 0.000 0.980 155 R CB -0.947 28.920 30.300 -0.721 0.000 0.875 155 R HN 0.195 nan 8.270 nan 0.000 0.445 156 K N 0.899 121.200 120.400 -0.165 0.000 2.097 156 K HA -0.089 4.194 4.320 -0.062 0.000 0.205 156 K C 1.981 178.461 176.600 -0.200 0.000 1.050 156 K CA 1.480 57.694 56.287 -0.121 0.000 0.938 156 K CB -0.119 32.331 32.500 -0.082 0.000 0.718 156 K HN 0.260 nan 8.250 nan 0.000 0.442 157 K N 0.384 120.572 120.400 -0.353 0.000 2.103 157 K HA -0.180 4.103 4.320 -0.062 0.000 0.207 157 K C 0.844 176.940 176.600 -0.841 0.000 1.048 157 K CA 1.509 57.447 56.287 -0.580 0.000 0.930 157 K CB -0.006 32.040 32.500 -0.757 0.000 0.716 157 K HN 0.140 nan 8.250 nan 0.000 0.444 158 Y N 0.080 120.053 120.300 -0.545 0.000 2.571 158 Y HA 0.127 4.639 4.550 -0.064 0.000 0.275 158 Y C -0.336 175.310 175.900 -0.423 0.000 1.179 158 Y CA -0.076 57.659 58.100 -0.608 0.000 1.242 158 Y CB 0.224 38.350 38.460 -0.557 0.000 1.126 158 Y HN 0.192 nan 8.280 nan 0.000 0.524 159 H N -1.799 117.226 119.070 -0.075 0.000 2.969 159 H HA -0.158 4.360 4.556 -0.063 0.000 0.269 159 H C -0.463 174.861 175.328 -0.007 0.000 1.230 159 H CA 0.228 56.251 56.048 -0.042 0.000 1.123 159 H CB -2.145 27.602 29.762 -0.024 0.000 1.289 159 H HN 0.302 nan 8.280 nan 0.000 0.364 160 L N -0.211 121.055 121.223 0.071 0.000 2.379 160 L HA 0.611 4.914 4.340 -0.062 0.000 0.269 160 L C 1.586 178.523 176.870 0.112 0.000 1.084 160 L CA -0.007 54.889 54.840 0.093 0.000 0.802 160 L CB 1.357 43.442 42.059 0.044 0.000 1.175 160 L HN 0.246 nan 8.230 nan 0.000 0.448 161 G N 0.434 109.331 108.800 0.162 0.000 2.531 161 G HA2 0.555 4.478 3.960 -0.062 0.000 0.253 161 G HA3 0.555 4.478 3.960 -0.062 0.000 0.253 161 G C -0.222 174.815 174.900 0.228 0.000 1.439 161 G CA -0.270 44.916 45.100 0.144 0.000 1.056 161 G HN 0.809 nan 8.290 nan 0.000 0.555 162 A N 0.498 123.403 122.820 0.142 0.000 2.507 162 A HA 0.467 4.750 4.320 -0.062 0.000 0.235 162 A C -1.817 175.797 177.584 0.050 0.000 1.070 162 A CA -0.471 51.631 52.037 0.108 0.000 0.768 162 A CB -0.384 18.613 19.000 -0.004 0.000 1.011 162 A HN 0.441 nan 8.150 nan 0.000 0.502 163 P HA 0.104 nan 4.420 nan 0.000 0.269 163 P C 0.805 177.913 177.300 -0.320 0.000 1.209 163 P CA -0.186 62.589 63.100 -0.542 0.000 0.776 163 P CB 0.607 31.859 31.700 -0.746 0.000 0.876 164 V N 1.186 120.937 119.914 -0.272 0.000 2.591 164 V HA 0.028 4.111 4.120 -0.062 0.000 0.249 164 V C 1.153 177.120 176.094 -0.211 0.000 1.053 164 V CA 2.172 64.391 62.300 -0.135 0.000 1.068 164 V CB -0.684 31.168 31.823 0.048 0.000 0.689 164 V HN 0.771 nan 8.190 nan 0.000 0.462 165 A N -1.452 121.117 122.820 -0.419 0.000 2.539 165 A HA 0.849 5.132 4.320 -0.062 0.000 0.296 165 A C -0.289 177.126 177.584 -0.281 0.000 1.073 165 A CA 0.119 51.951 52.037 -0.342 0.000 0.700 165 A CB 1.889 20.554 19.000 -0.557 0.000 1.296 165 A HN 0.454 nan 8.150 nan 0.000 0.405 166 G N -0.942 107.795 108.800 -0.105 0.000 2.646 166 G HA2 0.736 4.659 3.960 -0.062 0.000 0.291 166 G HA3 0.736 4.659 3.960 -0.062 0.000 0.291 166 G C -0.933 174.174 174.900 0.346 0.000 1.445 166 G CA 0.402 45.574 45.100 0.120 0.000 0.814 166 G HN 1.348 nan 8.290 nan 0.000 0.495 167 T N -2.109 112.757 114.554 0.520 0.000 2.665 167 T HA 0.612 4.925 4.350 -0.062 0.000 0.303 167 T C -1.845 173.113 174.700 0.430 0.000 1.334 167 T CA 0.113 62.505 62.100 0.487 0.000 1.011 167 T CB 1.293 70.370 68.868 0.350 0.000 1.573 167 T HN 1.710 nan 8.240 nan 0.000 0.492 168 C N 2.726 122.219 119.300 0.321 0.000 2.891 168 C HA 0.882 5.305 4.460 -0.062 0.000 0.342 168 C C -1.597 173.574 174.990 0.303 0.000 1.126 168 C CA -0.946 58.191 59.018 0.199 0.000 1.322 168 C CB -0.497 27.215 27.740 -0.047 0.000 1.763 168 C HN 0.794 nan 8.230 nan 0.000 0.491 169 F N 3.304 123.415 119.950 0.268 0.000 2.579 169 F HA 0.819 5.316 4.527 -0.050 0.000 0.324 169 F C -0.450 175.487 175.800 0.230 0.000 1.058 169 F CA -0.744 57.390 58.000 0.223 0.000 0.944 169 F CB 1.096 40.239 39.000 0.239 0.000 1.245 169 F HN 0.601 nan 8.300 nan 0.000 0.477 170 Q N 1.374 121.353 119.800 0.299 0.000 2.301 170 Q HA 0.835 5.138 4.340 -0.062 0.000 0.267 170 Q C -1.233 174.988 176.000 0.369 0.000 1.035 170 Q CA -1.424 54.508 55.803 0.214 0.000 0.856 170 Q CB 2.289 31.105 28.738 0.131 0.000 1.337 170 Q HN 1.020 nan 8.270 nan 0.000 0.450 171 A N 1.468 124.506 122.820 0.363 0.000 2.594 171 A HA 0.582 4.865 4.320 -0.062 0.000 0.295 171 A C -1.482 176.230 177.584 0.214 0.000 1.071 171 A CA -0.780 51.420 52.037 0.272 0.000 0.685 171 A CB 1.612 20.741 19.000 0.216 0.000 1.285 171 A HN 0.792 nan 8.150 nan 0.000 0.405 172 E N 0.161 120.439 120.200 0.130 0.000 2.393 172 E HA 0.549 4.862 4.350 -0.062 0.000 0.265 172 E C -0.588 176.083 176.600 0.117 0.000 0.941 172 E CA -0.940 55.539 56.400 0.133 0.000 0.801 172 E CB 0.909 30.705 29.700 0.159 0.000 1.313 172 E HN 0.719 nan 8.360 nan 0.000 0.435 173 W N 2.474 123.748 121.300 -0.043 0.000 2.231 173 W HA 0.095 4.716 4.660 -0.065 0.000 0.341 173 W C -0.495 175.987 176.519 -0.062 0.000 1.298 173 W CA 1.184 58.487 57.345 -0.070 0.000 1.266 173 W CB 0.565 29.995 29.460 -0.051 0.000 1.172 173 W HN 0.726 nan 8.180 nan 0.000 0.568 174 D N 2.148 122.048 120.400 -0.833 0.000 2.752 174 D HA 0.082 4.685 4.640 -0.062 0.000 0.313 174 D C -0.295 175.005 176.300 -1.666 0.000 1.225 174 D CA -0.523 52.906 54.000 -0.952 0.000 0.976 174 D CB 0.519 41.072 40.800 -0.413 0.000 1.443 174 D HN 0.277 nan 8.370 nan 0.000 0.515 175 D N -1.270 118.555 120.400 -0.958 0.000 2.352 175 D HA -0.014 4.589 4.640 -0.062 0.000 0.232 175 D C 1.344 177.361 176.300 -0.471 0.000 1.055 175 D CA 0.981 54.566 54.000 -0.692 0.000 0.891 175 D CB -0.010 40.628 40.800 -0.270 0.000 0.897 175 D HN 0.323 nan 8.370 nan 0.000 0.529 176 S N -1.784 113.615 115.700 -0.501 0.000 2.501 176 S HA -0.022 4.411 4.470 -0.062 0.000 0.220 176 S C 1.999 176.361 174.600 -0.397 0.000 0.997 176 S CA 0.142 58.129 58.200 -0.354 0.000 0.919 176 S CB -0.042 62.984 63.200 -0.289 0.000 0.778 176 S HN 0.052 nan 8.310 nan 0.000 0.523 177 V N 3.161 122.704 119.914 -0.619 0.000 2.343 177 V HA -0.031 4.052 4.120 -0.062 0.000 0.247 177 V C -0.508 175.289 176.094 -0.496 0.000 1.051 177 V CA 1.765 63.697 62.300 -0.614 0.000 1.036 177 V CB -1.671 29.682 31.823 -0.783 0.000 0.654 177 V HN 0.379 nan 8.190 nan 0.000 0.451 178 P HA -0.158 nan 4.420 nan 0.000 0.216 178 P C 1.552 178.812 177.300 -0.066 0.000 1.150 178 P CA 1.456 64.515 63.100 -0.068 0.000 0.837 178 P CB -0.055 31.686 31.700 0.067 0.000 0.786 179 K N -1.138 119.199 120.400 -0.104 0.000 2.155 179 K HA -0.079 4.204 4.320 -0.062 0.000 0.203 179 K C 1.911 178.480 176.600 -0.052 0.000 1.052 179 K CA 0.773 57.023 56.287 -0.062 0.000 0.948 179 K CB -0.720 31.737 32.500 -0.072 0.000 0.728 179 K HN 0.072 nan 8.250 nan 0.000 0.448 180 L N 0.844 122.000 121.223 -0.111 0.000 2.093 180 L HA -0.138 4.165 4.340 -0.062 0.000 0.208 180 L C 1.854 178.756 176.870 0.053 0.000 1.085 180 L CA 1.836 56.638 54.840 -0.063 0.000 0.755 180 L CB -0.449 41.534 42.059 -0.127 0.000 0.904 180 L HN 0.228 nan 8.230 nan 0.000 0.435 181 H N -1.178 117.871 119.070 -0.036 0.000 2.389 181 H HA -0.135 4.383 4.556 -0.063 0.000 0.299 181 H C 1.624 176.952 175.328 0.000 0.000 1.081 181 H CA 0.845 56.882 56.048 -0.019 0.000 1.345 181 H CB 0.167 29.930 29.762 0.002 0.000 1.393 181 H HN 0.377 nan 8.280 nan 0.000 0.520 182 D N 0.569 121.045 120.400 0.127 0.000 2.104 182 D HA -0.189 4.414 4.640 -0.062 0.000 0.194 182 D C 2.168 178.501 176.300 0.055 0.000 0.994 182 D CA 0.955 54.999 54.000 0.073 0.000 0.830 182 D CB -0.379 40.448 40.800 0.045 0.000 0.959 182 D HN 0.444 nan 8.370 nan 0.000 0.452 183 Q N 0.214 120.043 119.800 0.048 0.000 2.096 183 Q HA -0.143 4.160 4.340 -0.062 0.000 0.204 183 Q C 2.213 178.245 176.000 0.054 0.000 0.982 183 Q CA 1.008 56.836 55.803 0.042 0.000 0.850 183 Q CB -0.147 28.612 28.738 0.036 0.000 0.901 183 Q HN 0.304 nan 8.270 nan 0.000 0.422 184 L N -0.065 121.202 121.223 0.074 0.000 2.362 184 L HA -0.045 4.257 4.340 -0.062 0.000 0.219 184 L C 2.079 178.982 176.870 0.054 0.000 1.134 184 L CA 0.578 55.465 54.840 0.079 0.000 0.807 184 L CB -0.282 41.843 42.059 0.110 0.000 0.927 184 L HN 0.230 nan 8.230 nan 0.000 0.447 185 A N -0.473 122.375 122.820 0.048 0.000 2.275 185 A HA 0.369 4.652 4.320 -0.062 0.000 0.212 185 A C 1.698 179.299 177.584 0.028 0.000 1.201 185 A CA 0.616 52.673 52.037 0.033 0.000 0.843 185 A CB -0.229 18.792 19.000 0.036 0.000 0.873 185 A HN 0.468 nan 8.150 nan 0.000 0.492 186 G N -0.443 108.375 108.800 0.030 0.000 2.141 186 G HA2 -0.248 3.675 3.960 -0.062 0.000 0.242 186 G HA3 -0.248 3.675 3.960 -0.062 0.000 0.242 186 G C 0.243 175.157 174.900 0.022 0.000 0.982 186 G CA 0.630 45.744 45.100 0.024 0.000 0.662 186 G HN 0.602 nan 8.290 nan 0.000 0.527 187 K N 0.000 120.415 120.400 0.025 0.000 2.780 187 K HA 0.000 4.283 4.320 -0.062 0.000 0.191 187 K CA 0.000 56.300 56.287 0.022 0.000 0.838 187 K CB 0.000 32.515 32.500 0.025 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543