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 1phj_1_B DATA FIRST_RESID 10 DATA SEQUENCE QQSAFKQLYT ELFNNEGDFS KVSSNLKKPL KCYVKESYPH FLVTDGYFFV DATA SEQUENCE APYFTKEAVN EFHAKFPNVN IVDLTDKVIV INNWSLELRR VNSAEVFTSY DATA SEQUENCE ANLEARLIVH SFKPNLQERL NPTRYPVNLF RDDEFKTTIQ HFRHTALQAA DATA SEQUENCE INKTVKGDNL VDISKVADAA GKKGKVDAGI VKASASKGDE FSDFSFKEGN DATA SEQUENCE TATLKIADIF VQEKG 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.951 176.000 -0.082 0.000 1.003 10 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 10 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 11 Q N 0.107 119.808 119.800 -0.166 0.000 2.477 11 Q HA 0.218 4.558 4.340 -0.001 0.000 0.252 11 Q C 0.049 175.847 176.000 -0.336 0.000 0.869 11 Q CA 0.169 55.812 55.803 -0.267 0.000 0.969 11 Q CB 0.858 29.313 28.738 -0.472 0.000 1.144 11 Q HN 0.498 nan 8.270 nan 0.000 0.577 12 S N 1.197 116.655 115.700 -0.402 0.000 2.430 12 S HA 0.338 4.808 4.470 -0.001 0.000 0.282 12 S C 1.107 175.672 174.600 -0.058 0.000 1.186 12 S CA 0.268 58.346 58.200 -0.204 0.000 1.060 12 S CB 0.838 64.041 63.200 0.005 0.000 0.966 12 S HN 0.314 nan 8.310 nan 0.000 0.501 13 A N 6.297 129.073 122.820 -0.072 0.000 1.892 13 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 13 A C 1.766 179.397 177.584 0.078 0.000 1.188 13 A CA 1.549 53.565 52.037 -0.036 0.000 0.631 13 A CB -1.068 17.856 19.000 -0.127 0.000 0.822 13 A HN 0.920 nan 8.150 nan 0.000 0.447 14 F N -0.301 119.608 119.950 -0.068 0.000 2.095 14 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 14 F C 2.498 178.098 175.800 -0.333 0.000 1.104 14 F CA 1.551 59.414 58.000 -0.227 0.000 1.232 14 F CB -0.155 38.623 39.000 -0.370 0.000 0.987 14 F HN 0.224 nan 8.300 nan 0.000 0.475 15 K N 0.739 121.068 120.400 -0.118 0.000 2.063 15 K HA -0.290 4.029 4.320 -0.001 0.000 0.208 15 K C 2.112 178.646 176.600 -0.109 0.000 1.048 15 K CA 1.795 57.888 56.287 -0.324 0.000 0.928 15 K CB -0.264 32.124 32.500 -0.187 0.000 0.713 15 K HN 0.261 nan 8.250 nan 0.000 0.442 16 Q N -0.007 119.798 119.800 0.009 0.000 2.046 16 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 16 Q C 2.051 178.140 176.000 0.149 0.000 0.975 16 Q CA 1.235 57.082 55.803 0.073 0.000 0.836 16 Q CB -0.044 28.735 28.738 0.067 0.000 0.896 16 Q HN 0.248 nan 8.270 nan 0.000 0.428 17 L N -0.083 121.265 121.223 0.209 0.000 1.989 17 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 17 L C 2.166 179.222 176.870 0.310 0.000 1.071 17 L CA 1.837 56.857 54.840 0.300 0.000 0.749 17 L CB -1.017 41.269 42.059 0.379 0.000 0.890 17 L HN 0.346 nan 8.230 nan 0.000 0.431 18 Y N -0.691 119.612 120.300 0.005 0.000 2.293 18 Y HA -0.173 4.376 4.550 -0.001 0.000 0.291 18 Y C 2.647 178.735 175.900 0.314 0.000 1.137 18 Y CA 1.427 59.556 58.100 0.049 0.000 1.202 18 Y CB -1.328 36.976 38.460 -0.260 0.000 0.990 18 Y HN 0.178 nan 8.280 nan 0.000 0.537 19 T N -0.546 114.253 114.554 0.408 0.000 2.777 19 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 19 T C 1.755 176.628 174.700 0.288 0.000 1.040 19 T CA 1.381 63.724 62.100 0.406 0.000 1.141 19 T CB -0.131 68.888 68.868 0.252 0.000 0.868 19 T HN 0.377 nan 8.240 nan 0.000 0.444 20 E N 0.371 120.701 120.200 0.216 0.000 2.153 20 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 20 E C 2.123 178.809 176.600 0.143 0.000 0.988 20 E CA 0.636 57.137 56.400 0.168 0.000 0.811 20 E CB -0.177 29.611 29.700 0.147 0.000 0.746 20 E HN 0.232 nan 8.360 nan 0.000 0.466 21 L N 0.102 121.394 121.223 0.115 0.000 1.994 21 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 21 L C 1.995 178.790 176.870 -0.124 0.000 1.071 21 L CA 1.706 56.530 54.840 -0.027 0.000 0.745 21 L CB -0.552 41.396 42.059 -0.185 0.000 0.892 21 L HN 0.043 nan 8.230 nan 0.000 0.431 22 F N -0.071 119.813 119.950 -0.109 0.000 2.171 22 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 22 F C 1.946 177.756 175.800 0.016 0.000 1.090 22 F CA 1.169 58.997 58.000 -0.287 0.000 1.293 22 F CB -0.397 38.392 39.000 -0.351 0.000 1.013 22 F HN 0.233 nan 8.300 nan 0.000 0.486 23 N N -0.026 118.841 118.700 0.279 0.000 2.515 23 N HA -0.059 4.680 4.740 -0.001 0.000 0.191 23 N C -0.239 175.404 175.510 0.221 0.000 1.182 23 N CA 0.555 53.769 53.050 0.274 0.000 0.879 23 N CB -0.326 38.296 38.487 0.225 0.000 0.984 23 N HN 0.244 nan 8.380 nan 0.000 0.453 24 N N 0.678 119.493 118.700 0.191 0.000 2.622 24 N HA 0.031 4.770 4.740 -0.001 0.000 0.304 24 N C -0.949 174.664 175.510 0.172 0.000 1.844 24 N CA -0.073 53.069 53.050 0.154 0.000 0.886 24 N CB 0.537 39.085 38.487 0.102 0.000 1.366 24 N HN 0.114 nan 8.380 nan 0.000 0.491 25 E N 0.517 120.898 120.200 0.302 0.000 2.103 25 E HA -0.256 4.094 4.350 -0.001 0.000 0.186 25 E C 0.747 177.490 176.600 0.239 0.000 1.392 25 E CA 0.661 57.308 56.400 0.412 0.000 0.691 25 E CB -1.222 28.672 29.700 0.325 0.000 1.068 25 E HN 0.693 nan 8.360 nan 0.000 0.328 26 G N 1.447 110.226 108.800 -0.034 0.000 2.269 26 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.277 26 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.277 26 G C -0.073 174.825 174.900 -0.004 0.000 1.008 26 G CA 0.589 45.570 45.100 -0.199 0.000 0.774 26 G HN 0.503 nan 8.290 nan 0.000 0.511 27 D N -0.707 119.732 120.400 0.065 0.000 2.428 27 D HA 0.365 5.004 4.640 -0.001 0.000 0.221 27 D C 0.978 177.348 176.300 0.117 0.000 1.123 27 D CA -0.974 53.083 54.000 0.096 0.000 0.869 27 D CB 0.060 40.913 40.800 0.088 0.000 1.032 27 D HN -0.009 nan 8.370 nan 0.000 0.506 28 F N 3.111 123.044 119.950 -0.029 0.000 2.546 28 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 28 F C 2.153 177.946 175.800 -0.012 0.000 1.120 28 F CA 1.125 59.110 58.000 -0.025 0.000 1.456 28 F CB 0.004 38.986 39.000 -0.029 0.000 1.088 28 F HN 0.353 nan 8.300 nan 0.000 0.572 29 S N -0.970 114.677 115.700 -0.089 0.000 2.496 29 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 29 S C 1.712 176.223 174.600 -0.147 0.000 0.996 29 S CA 0.360 58.455 58.200 -0.176 0.000 0.927 29 S CB -0.429 62.733 63.200 -0.064 0.000 0.774 29 S HN 0.458 nan 8.310 nan 0.000 0.524 30 K N 0.776 121.129 120.400 -0.078 0.000 2.393 30 K HA 0.305 4.624 4.320 -0.001 0.000 0.193 30 K C 0.253 176.827 176.600 -0.044 0.000 1.026 30 K CA -0.024 56.240 56.287 -0.039 0.000 1.064 30 K CB 0.449 32.958 32.500 0.015 0.000 0.833 30 K HN 0.301 nan 8.250 nan 0.000 0.521 31 V N 1.952 121.811 119.914 -0.093 0.000 2.583 31 V HA 0.050 4.170 4.120 -0.001 0.000 0.287 31 V C -0.158 175.884 176.094 -0.086 0.000 1.051 31 V CA -0.292 61.979 62.300 -0.049 0.000 1.010 31 V CB 1.288 33.115 31.823 0.006 0.000 0.988 31 V HN 0.221 nan 8.190 nan 0.000 0.478 32 S N 4.630 120.322 115.700 -0.014 0.000 2.643 32 S HA -0.087 4.382 4.470 -0.001 0.000 0.310 32 S C 1.466 176.041 174.600 -0.041 0.000 1.253 32 S CA 0.531 58.725 58.200 -0.010 0.000 1.047 32 S CB 0.622 63.843 63.200 0.034 0.000 0.767 32 S HN 1.170 nan 8.310 nan 0.000 0.498 33 S N 2.360 118.029 115.700 -0.052 0.000 2.414 33 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 33 S C 1.361 175.953 174.600 -0.014 0.000 1.022 33 S CA 0.637 58.796 58.200 -0.068 0.000 0.958 33 S CB -0.416 62.745 63.200 -0.065 0.000 0.797 33 S HN 0.882 nan 8.310 nan 0.000 0.493 34 N N 1.713 120.424 118.700 0.017 0.000 2.575 34 N HA 0.024 4.763 4.740 -0.001 0.000 0.192 34 N C 1.056 176.619 175.510 0.090 0.000 1.200 34 N CA 0.406 53.483 53.050 0.046 0.000 0.897 34 N CB -0.229 38.283 38.487 0.041 0.000 0.990 34 N HN 0.454 nan 8.380 nan 0.000 0.449 35 L N -0.434 120.857 121.223 0.114 0.000 2.731 35 L HA 0.195 4.535 4.340 -0.001 0.000 0.240 35 L C 0.836 177.914 176.870 0.347 0.000 1.120 35 L CA 0.032 55.001 54.840 0.215 0.000 0.913 35 L CB 0.306 42.496 42.059 0.219 0.000 1.213 35 L HN -0.061 nan 8.230 nan 0.000 0.515 36 K N 2.168 122.675 120.400 0.179 0.000 2.862 36 K HA 0.098 4.417 4.320 -0.001 0.000 0.229 36 K C 0.033 176.678 176.600 0.075 0.000 1.107 36 K CA -0.075 56.237 56.287 0.041 0.000 1.222 36 K CB -0.017 32.370 32.500 -0.187 0.000 1.067 36 K HN 0.290 nan 8.250 nan 0.000 0.464 37 K N -0.053 120.523 120.400 0.294 0.000 2.132 37 K HA 0.417 4.736 4.320 -0.001 0.000 0.241 37 K C -2.810 174.065 176.600 0.459 0.000 1.000 37 K CA -2.252 54.193 56.287 0.263 0.000 0.911 37 K CB 0.241 32.861 32.500 0.201 0.000 1.093 37 K HN -0.286 nan 8.250 nan 0.000 0.460 38 P HA -0.059 nan 4.420 nan 0.000 0.264 38 P C -0.999 176.530 177.300 0.382 0.000 1.179 38 P CA 0.298 63.652 63.100 0.424 0.000 0.763 38 P CB 0.322 32.182 31.700 0.266 0.000 0.806 39 L N 3.516 124.948 121.223 0.348 0.000 2.277 39 L HA 0.325 4.664 4.340 -0.001 0.000 0.284 39 L C 0.811 177.755 176.870 0.123 0.000 1.028 39 L CA -0.483 54.440 54.840 0.138 0.000 0.835 39 L CB 0.738 42.745 42.059 -0.086 0.000 1.215 39 L HN 0.266 nan 8.230 nan 0.000 0.425 40 K N 4.256 124.709 120.400 0.088 0.000 2.263 40 K HA 0.455 4.774 4.320 -0.001 0.000 0.282 40 K C -1.101 175.525 176.600 0.044 0.000 1.089 40 K CA -0.407 55.931 56.287 0.085 0.000 0.907 40 K CB 0.431 32.975 32.500 0.074 0.000 1.148 40 K HN 0.686 nan 8.250 nan 0.000 0.470 41 C N 2.679 122.032 119.300 0.089 0.000 2.802 41 C HA 0.406 4.865 4.460 -0.001 0.000 0.307 41 C C -0.727 174.354 174.990 0.152 0.000 1.222 41 C CA -1.607 57.464 59.018 0.089 0.000 1.580 41 C CB 0.058 27.879 27.740 0.135 0.000 2.119 41 C HN 0.789 nan 8.230 nan 0.000 0.479 42 Y N 1.001 121.303 120.300 0.004 0.000 2.304 42 Y HA 0.564 5.113 4.550 -0.001 0.000 0.328 42 Y C -0.218 175.671 175.900 -0.018 0.000 1.123 42 Y CA -0.606 57.487 58.100 -0.012 0.000 1.218 42 Y CB 0.868 39.295 38.460 -0.056 0.000 1.207 42 Y HN 0.601 nan 8.280 nan 0.000 0.495 43 V N 8.713 128.205 119.914 -0.702 0.000 2.372 43 V HA 0.098 4.217 4.120 -0.001 0.000 0.261 43 V C 1.032 176.487 176.094 -1.065 0.000 1.055 43 V CA -0.220 61.648 62.300 -0.720 0.000 0.930 43 V CB 0.698 32.223 31.823 -0.497 0.000 1.031 43 V HN 0.948 nan 8.190 nan 0.000 0.479 44 K N 4.003 123.952 120.400 -0.751 0.000 2.116 44 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 44 K C 0.422 176.764 176.600 -0.429 0.000 1.052 44 K CA 1.043 57.004 56.287 -0.544 0.000 0.952 44 K CB 0.434 32.723 32.500 -0.352 0.000 0.729 44 K HN 0.779 nan 8.250 nan 0.000 0.446 45 E N -1.348 118.566 120.200 -0.476 0.000 2.390 45 E HA 0.086 4.435 4.350 -0.001 0.000 0.277 45 E C -0.665 175.623 176.600 -0.519 0.000 0.939 45 E CA -0.310 55.865 56.400 -0.375 0.000 0.769 45 E CB 2.118 31.653 29.700 -0.275 0.000 1.251 45 E HN 0.159 nan 8.360 nan 0.000 0.450 46 S N 0.709 116.224 115.700 -0.308 0.000 2.593 46 S HA 0.212 4.681 4.470 -0.001 0.000 0.235 46 S C -0.213 174.483 174.600 0.160 0.000 1.059 46 S CA -0.126 57.960 58.200 -0.189 0.000 0.953 46 S CB 0.501 63.671 63.200 -0.050 0.000 0.897 46 S HN 0.534 nan 8.310 nan 0.000 0.507 47 Y N 1.111 121.356 120.300 -0.091 0.000 2.521 47 Y HA 0.498 5.048 4.550 -0.001 0.000 0.328 47 Y C -2.849 172.963 175.900 -0.146 0.000 1.151 47 Y CA -1.387 56.633 58.100 -0.134 0.000 1.054 47 Y CB 1.195 39.522 38.460 -0.222 0.000 1.338 47 Y HN -0.091 nan 8.280 nan 0.000 0.453 48 P HA 0.088 nan 4.420 nan 0.000 0.236 48 P C -0.853 175.974 177.300 -0.788 0.000 1.177 48 P CA 1.100 63.333 63.100 -1.445 0.000 0.773 48 P CB 0.268 31.222 31.700 -1.243 0.000 0.878 49 H N -0.649 118.297 119.070 -0.206 0.000 2.539 49 H HA 0.220 4.775 4.556 -0.001 0.000 0.332 49 H C -0.967 174.348 175.328 -0.022 0.000 1.031 49 H CA -0.969 55.051 56.048 -0.047 0.000 1.206 49 H CB 0.958 30.765 29.762 0.076 0.000 1.446 49 H HN -0.033 nan 8.280 nan 0.000 0.496 50 F N 4.773 124.724 119.950 0.002 0.000 2.438 50 F HA 0.265 4.791 4.527 -0.001 0.000 0.360 50 F C -0.695 175.058 175.800 -0.078 0.000 1.118 50 F CA -0.368 57.613 58.000 -0.030 0.000 1.164 50 F CB 0.120 39.122 39.000 0.003 0.000 1.131 50 F HN 0.306 nan 8.300 nan 0.000 0.527 51 L N 7.550 128.620 121.223 -0.255 0.000 2.381 51 L HA 0.626 4.966 4.340 -0.001 0.000 0.274 51 L C -0.899 175.845 176.870 -0.210 0.000 0.988 51 L CA -1.213 53.539 54.840 -0.145 0.000 0.824 51 L CB 1.858 43.753 42.059 -0.273 0.000 1.263 51 L HN 0.363 nan 8.230 nan 0.000 0.410 52 V N -0.772 119.145 119.914 0.005 0.000 2.815 52 V HA 0.900 5.019 4.120 -0.001 0.000 0.314 52 V C 0.009 176.261 176.094 0.263 0.000 1.064 52 V CA -0.410 61.924 62.300 0.056 0.000 0.952 52 V CB 1.697 33.616 31.823 0.160 0.000 1.020 52 V HN 0.840 nan 8.190 nan 0.000 0.439 53 T N -0.468 114.225 114.554 0.230 0.000 2.940 53 T HA 0.615 4.964 4.350 -0.001 0.000 0.288 53 T C -0.146 174.596 174.700 0.069 0.000 1.045 53 T CA 0.153 62.414 62.100 0.269 0.000 1.018 53 T CB 1.938 70.917 68.868 0.185 0.000 1.151 53 T HN 0.985 nan 8.240 nan 0.000 0.529 54 D N -1.389 118.927 120.400 -0.139 0.000 2.535 54 D HA 0.310 4.950 4.640 -0.001 0.000 0.229 54 D C 1.393 177.586 176.300 -0.178 0.000 1.238 54 D CA 0.190 53.958 54.000 -0.388 0.000 0.824 54 D CB -0.269 39.975 40.800 -0.927 0.000 1.045 54 D HN 1.245 nan 8.370 nan 0.000 0.500 55 G N -0.388 108.298 108.800 -0.190 0.000 2.176 55 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.232 55 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.232 55 G C 0.308 174.739 174.900 -0.781 0.000 0.986 55 G CA 0.417 45.251 45.100 -0.443 0.000 0.643 55 G HN 0.396 nan 8.290 nan 0.000 0.522 56 Y N -1.892 118.268 120.300 -0.233 0.000 2.557 56 Y HA 0.542 5.091 4.550 -0.001 0.000 0.275 56 Y C 0.793 176.279 175.900 -0.691 0.000 1.163 56 Y CA -0.468 57.350 58.100 -0.470 0.000 1.086 56 Y CB 0.643 38.778 38.460 -0.540 0.000 1.338 56 Y HN 0.177 nan 8.280 nan 0.000 0.534 57 F N -0.123 119.892 119.950 0.109 0.000 2.629 57 F HA 0.521 5.047 4.527 -0.001 0.000 0.316 57 F C -0.998 174.894 175.800 0.154 0.000 1.081 57 F CA -1.676 56.344 58.000 0.033 0.000 0.954 57 F CB 2.089 41.028 39.000 -0.102 0.000 1.337 57 F HN -0.218 nan 8.300 nan 0.000 0.474 58 F N 1.122 121.235 119.950 0.272 0.000 2.532 58 F HA 0.887 5.414 4.527 -0.001 0.000 0.321 58 F C -1.302 174.528 175.800 0.051 0.000 1.089 58 F CA -1.562 56.532 58.000 0.157 0.000 0.926 58 F CB 1.042 40.091 39.000 0.082 0.000 1.168 58 F HN 0.397 nan 8.300 nan 0.000 0.459 59 V N 0.123 120.169 119.914 0.219 0.000 3.130 59 V HA 0.969 5.089 4.120 -0.001 0.000 0.310 59 V C -0.799 175.317 176.094 0.036 0.000 1.158 59 V CA -1.017 61.278 62.300 -0.009 0.000 1.029 59 V CB 1.184 32.739 31.823 -0.446 0.000 1.057 59 V HN 1.470 nan 8.190 nan 0.000 0.436 60 A N 3.603 126.404 122.820 -0.031 0.000 2.260 60 A HA 0.827 5.147 4.320 -0.001 0.000 0.312 60 A C -2.277 175.075 177.584 -0.387 0.000 1.321 60 A CA -1.674 50.251 52.037 -0.186 0.000 0.928 60 A CB 0.131 18.950 19.000 -0.301 0.000 1.158 60 A HN 0.804 nan 8.150 nan 0.000 0.542 61 P HA 0.197 nan 4.420 nan 0.000 0.275 61 P C -1.388 175.286 177.300 -1.043 0.000 1.227 61 P CA 0.148 62.831 63.100 -0.694 0.000 0.781 61 P CB 0.504 31.705 31.700 -0.832 0.000 0.906 62 Y N 2.112 121.989 120.300 -0.704 0.000 2.402 62 Y HA 0.349 4.899 4.550 -0.001 0.000 0.332 62 Y C 0.413 175.962 175.900 -0.584 0.000 0.960 62 Y CA -0.418 57.355 58.100 -0.546 0.000 1.228 62 Y CB 0.411 38.678 38.460 -0.322 0.000 1.120 62 Y HN 0.205 nan 8.280 nan 0.000 0.491 63 F N 1.565 121.390 119.950 -0.208 0.000 2.412 63 F HA 0.319 4.845 4.527 -0.001 0.000 0.348 63 F C 1.053 176.797 175.800 -0.093 0.000 1.102 63 F CA -0.831 57.042 58.000 -0.211 0.000 1.196 63 F CB 0.934 39.751 39.000 -0.307 0.000 1.144 63 F HN 0.344 nan 8.300 nan 0.000 0.541 64 T N -1.033 113.599 114.554 0.129 0.000 2.882 64 T HA 0.191 4.540 4.350 -0.001 0.000 0.287 64 T C 1.051 175.825 174.700 0.123 0.000 1.014 64 T CA -0.945 61.217 62.100 0.103 0.000 1.049 64 T CB 1.499 70.438 68.868 0.118 0.000 1.001 64 T HN 0.755 nan 8.240 nan 0.000 0.525 65 K N 0.431 120.889 120.400 0.097 0.000 2.152 65 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 65 K C 2.025 178.680 176.600 0.091 0.000 1.048 65 K CA 1.432 57.768 56.287 0.083 0.000 0.933 65 K CB -0.022 32.521 32.500 0.071 0.000 0.721 65 K HN 0.703 nan 8.250 nan 0.000 0.447 66 E N 0.461 120.730 120.200 0.114 0.000 2.072 66 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 66 E C 2.036 178.724 176.600 0.146 0.000 0.985 66 E CA 1.160 57.633 56.400 0.123 0.000 0.801 66 E CB -0.526 29.256 29.700 0.137 0.000 0.750 66 E HN 0.391 nan 8.360 nan 0.000 0.452 67 A N 2.301 125.236 122.820 0.192 0.000 1.917 67 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 67 A C 2.648 180.343 177.584 0.186 0.000 1.182 67 A CA 2.707 54.903 52.037 0.266 0.000 0.633 67 A CB -0.993 18.230 19.000 0.372 0.000 0.819 67 A HN 0.240 nan 8.150 nan 0.000 0.448 68 V N -2.071 117.876 119.914 0.055 0.000 2.407 68 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 68 V C 1.941 177.970 176.094 -0.109 0.000 1.041 68 V CA 2.018 64.217 62.300 -0.168 0.000 1.040 68 V CB -1.179 30.479 31.823 -0.274 0.000 0.671 68 V HN 0.418 nan 8.190 nan 0.000 0.455 69 N N 0.817 119.534 118.700 0.029 0.000 2.104 69 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 69 N C 1.963 177.546 175.510 0.122 0.000 1.024 69 N CA 2.047 55.161 53.050 0.107 0.000 0.853 69 N CB -0.460 38.086 38.487 0.097 0.000 1.008 69 N HN 0.761 nan 8.380 nan 0.000 0.424 70 E N 0.095 120.361 120.200 0.110 0.000 2.051 70 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 70 E C 1.924 178.596 176.600 0.121 0.000 0.991 70 E CA 0.714 57.178 56.400 0.106 0.000 0.799 70 E CB -0.246 29.526 29.700 0.119 0.000 0.748 70 E HN 0.317 nan 8.360 nan 0.000 0.449 71 F N 1.345 121.246 119.950 -0.082 0.000 2.069 71 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 71 F C 2.169 178.013 175.800 0.074 0.000 1.113 71 F CA 2.196 60.113 58.000 -0.139 0.000 1.214 71 F CB -0.481 38.162 39.000 -0.594 0.000 0.978 71 F HN 0.146 nan 8.300 nan 0.000 0.474 72 H N -0.901 118.320 119.070 0.252 0.000 2.557 72 H HA -0.050 4.506 4.556 -0.001 0.000 0.287 72 H C 1.858 177.190 175.328 0.007 0.000 1.043 72 H CA 0.237 56.367 56.048 0.138 0.000 1.226 72 H CB 0.042 29.892 29.762 0.147 0.000 1.361 72 H HN 0.432 nan 8.280 nan 0.000 0.592 73 A N 0.705 123.580 122.820 0.093 0.000 1.944 73 A HA 0.028 4.348 4.320 -0.001 0.000 0.209 73 A C 1.865 179.373 177.584 -0.126 0.000 1.328 73 A CA 0.067 52.100 52.037 -0.006 0.000 0.693 73 A CB 0.174 19.178 19.000 0.007 0.000 0.994 73 A HN 0.136 nan 8.150 nan 0.000 0.485 74 K N -1.144 119.141 120.400 -0.192 0.000 2.504 74 K HA 0.056 4.376 4.320 -0.001 0.000 0.195 74 K C -1.020 174.969 176.600 -1.017 0.000 1.036 74 K CA 0.619 56.601 56.287 -0.508 0.000 0.984 74 K CB -0.130 32.088 32.500 -0.469 0.000 0.788 74 K HN 0.465 nan 8.250 nan 0.000 0.488 75 F N 0.256 120.001 119.950 -0.341 0.000 2.872 75 F HA 0.259 4.785 4.527 -0.001 0.000 0.363 75 F C -2.679 172.954 175.800 -0.278 0.000 1.357 75 F CA -2.444 55.315 58.000 -0.402 0.000 1.174 75 F CB 1.100 39.626 39.000 -0.790 0.000 1.860 75 F HN -0.264 nan 8.300 nan 0.000 0.615 76 P HA 0.154 nan 4.420 nan 0.000 0.271 76 P C 0.632 177.925 177.300 -0.010 0.000 1.216 76 P CA 0.508 63.586 63.100 -0.038 0.000 0.771 76 P CB 0.652 32.316 31.700 -0.059 0.000 0.864 77 N N 0.732 119.426 118.700 -0.010 0.000 2.961 77 N HA -0.151 4.589 4.740 -0.001 0.000 0.223 77 N C -0.555 174.987 175.510 0.053 0.000 0.866 77 N CA 0.947 53.998 53.050 0.002 0.000 1.030 77 N CB -1.296 37.188 38.487 -0.006 0.000 1.037 77 N HN 0.166 nan 8.380 nan 0.000 0.608 78 V N 2.669 122.638 119.914 0.092 0.000 2.287 78 V HA 0.157 4.277 4.120 -0.001 0.000 0.246 78 V C 0.569 176.836 176.094 0.287 0.000 1.165 78 V CA -0.646 61.741 62.300 0.146 0.000 1.088 78 V CB 0.217 32.104 31.823 0.107 0.000 1.242 78 V HN 0.153 nan 8.190 nan 0.000 0.497 79 N N 3.502 122.332 118.700 0.216 0.000 2.407 79 N HA 0.161 4.900 4.740 -0.001 0.000 0.250 79 N C 1.231 176.899 175.510 0.263 0.000 1.236 79 N CA 0.079 53.274 53.050 0.241 0.000 0.879 79 N CB 1.447 40.012 38.487 0.130 0.000 1.088 79 N HN 0.464 nan 8.380 nan 0.000 0.450 80 I N 1.176 121.872 120.570 0.210 0.000 2.333 80 I HA -0.163 4.007 4.170 -0.001 0.000 0.246 80 I C 1.582 177.822 176.117 0.206 0.000 1.106 80 I CA 0.785 62.117 61.300 0.054 0.000 1.411 80 I CB 0.038 37.863 38.000 -0.292 0.000 1.082 80 I HN 0.278 nan 8.210 nan 0.000 0.420 81 V N 0.505 120.546 119.914 0.211 0.000 3.444 81 V HA -0.135 3.985 4.120 -0.001 0.000 0.271 81 V C 0.584 176.795 176.094 0.196 0.000 1.188 81 V CA 1.241 63.696 62.300 0.258 0.000 1.168 81 V CB -0.945 31.063 31.823 0.309 0.000 0.810 81 V HN 0.375 nan 8.190 nan 0.000 0.500 82 D N -0.665 119.836 120.400 0.168 0.000 2.513 82 D HA 0.249 4.888 4.640 -0.001 0.000 0.222 82 D C 1.482 177.838 176.300 0.093 0.000 1.210 82 D CA -0.037 54.032 54.000 0.115 0.000 0.825 82 D CB 0.832 41.696 40.800 0.107 0.000 1.037 82 D HN 0.338 nan 8.370 nan 0.000 0.506 83 L N 0.645 121.937 121.223 0.114 0.000 2.610 83 L HA 0.023 4.362 4.340 -0.001 0.000 0.232 83 L C 0.581 177.422 176.870 -0.048 0.000 1.149 83 L CA 0.532 55.422 54.840 0.085 0.000 0.872 83 L CB -0.516 41.660 42.059 0.196 0.000 0.992 83 L HN -0.170 nan 8.230 nan 0.000 0.447 84 T N 0.935 115.432 114.554 -0.096 0.000 2.891 84 T HA -0.176 4.174 4.350 -0.001 0.000 0.296 84 T C 0.936 175.563 174.700 -0.121 0.000 1.025 84 T CA 0.556 62.551 62.100 -0.175 0.000 1.149 84 T CB 0.140 68.939 68.868 -0.113 0.000 1.007 84 T HN 0.416 nan 8.240 nan 0.000 0.528 85 D N 1.096 121.363 120.400 -0.222 0.000 2.945 85 D HA -0.164 4.475 4.640 -0.001 0.000 0.225 85 D C -0.295 176.095 176.300 0.149 0.000 1.158 85 D CA 1.013 55.025 54.000 0.020 0.000 0.805 85 D CB -0.375 40.495 40.800 0.118 0.000 1.098 85 D HN 0.606 nan 8.370 nan 0.000 0.426 86 K N 0.098 120.503 120.400 0.008 0.000 2.422 86 K HA 0.480 4.799 4.320 -0.001 0.000 0.251 86 K C -0.437 176.219 176.600 0.094 0.000 0.933 86 K CA -0.778 55.568 56.287 0.097 0.000 0.798 86 K CB 3.057 35.603 32.500 0.077 0.000 1.238 86 K HN -0.045 nan 8.250 nan 0.000 0.428 87 V N 4.208 124.218 119.914 0.161 0.000 2.881 87 V HA 0.462 4.581 4.120 -0.001 0.000 0.303 87 V C -0.290 175.897 176.094 0.156 0.000 1.070 87 V CA -0.264 62.134 62.300 0.164 0.000 1.074 87 V CB 0.623 32.542 31.823 0.160 0.000 1.012 87 V HN 0.677 nan 8.190 nan 0.000 0.482 88 I N 3.509 124.189 120.570 0.184 0.000 2.769 88 I HA 0.707 4.877 4.170 -0.001 0.000 0.298 88 I C -1.263 174.993 176.117 0.230 0.000 1.128 88 I CA -0.902 60.543 61.300 0.241 0.000 1.031 88 I CB 2.315 40.532 38.000 0.362 0.000 1.235 88 I HN 0.265 nan 8.210 nan 0.000 0.423 89 V N 6.127 126.188 119.914 0.246 0.000 2.350 89 V HA 0.418 4.537 4.120 -0.001 0.000 0.285 89 V C 0.073 176.356 176.094 0.315 0.000 1.014 89 V CA -0.333 62.109 62.300 0.237 0.000 0.831 89 V CB 1.451 33.391 31.823 0.193 0.000 1.000 89 V HN 0.534 nan 8.190 nan 0.000 0.433 90 I N 5.274 126.034 120.570 0.316 0.000 2.308 90 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 90 I C 1.210 177.615 176.117 0.479 0.000 1.078 90 I CA -0.058 61.481 61.300 0.398 0.000 1.292 90 I CB 0.564 38.726 38.000 0.270 0.000 1.423 90 I HN 0.601 nan 8.210 nan 0.000 0.493 91 N N 4.496 123.453 118.700 0.428 0.000 2.290 91 N HA -0.042 4.697 4.740 -0.001 0.000 0.179 91 N C 0.360 176.067 175.510 0.328 0.000 1.016 91 N CA 0.812 54.073 53.050 0.352 0.000 0.871 91 N CB 0.142 38.784 38.487 0.258 0.000 0.987 91 N HN 0.577 nan 8.380 nan 0.000 0.431 92 N N 0.282 119.202 118.700 0.367 0.000 2.399 92 N HA 0.194 4.933 4.740 -0.001 0.000 0.280 92 N C -1.436 174.345 175.510 0.453 0.000 1.008 92 N CA -0.770 52.443 53.050 0.271 0.000 0.894 92 N CB 1.421 40.052 38.487 0.240 0.000 1.273 92 N HN 0.113 nan 8.380 nan 0.000 0.486 93 W N 1.497 122.967 121.300 0.283 0.000 3.146 93 W HA 0.572 5.232 4.660 -0.001 0.000 0.319 93 W C -1.616 174.964 176.519 0.101 0.000 1.258 93 W CA -0.988 56.461 57.345 0.174 0.000 1.189 93 W CB 0.332 29.828 29.460 0.060 0.000 1.412 93 W HN 0.472 nan 8.180 nan 0.000 0.567 94 S N 0.846 116.657 115.700 0.185 0.000 2.627 94 S HA 0.859 5.328 4.470 -0.001 0.000 0.283 94 S C -1.536 172.779 174.600 -0.475 0.000 1.127 94 S CA -1.003 56.992 58.200 -0.341 0.000 0.863 94 S CB 2.493 65.613 63.200 -0.133 0.000 1.121 94 S HN 0.523 nan 8.310 nan 0.000 0.479 95 L N 1.283 121.859 121.223 -1.080 0.000 2.356 95 L HA 0.630 4.970 4.340 -0.001 0.000 0.277 95 L C -0.219 176.363 176.870 -0.479 0.000 0.996 95 L CA -0.397 54.048 54.840 -0.659 0.000 0.822 95 L CB 1.818 43.539 42.059 -0.563 0.000 1.256 95 L HN 0.788 nan 8.230 nan 0.000 0.413 96 E N 2.594 122.565 120.200 -0.382 0.000 2.339 96 E HA 0.619 4.968 4.350 -0.001 0.000 0.262 96 E C -1.507 174.873 176.600 -0.367 0.000 0.934 96 E CA -1.071 55.151 56.400 -0.297 0.000 0.802 96 E CB 3.141 32.702 29.700 -0.233 0.000 1.275 96 E HN 0.166 nan 8.360 nan 0.000 0.427 97 L N 1.416 122.441 121.223 -0.331 0.000 2.346 97 L HA 0.469 4.808 4.340 -0.001 0.000 0.276 97 L C -0.954 175.784 176.870 -0.220 0.000 1.006 97 L CA -0.341 54.218 54.840 -0.468 0.000 0.817 97 L CB 1.171 42.718 42.059 -0.853 0.000 1.272 97 L HN 0.416 nan 8.230 nan 0.000 0.421 98 R N 3.519 123.892 120.500 -0.211 0.000 2.740 98 R HA 0.528 4.867 4.340 -0.001 0.000 0.273 98 R C -1.077 175.195 176.300 -0.045 0.000 0.998 98 R CA -0.982 55.067 56.100 -0.085 0.000 0.900 98 R CB 2.009 32.207 30.300 -0.170 0.000 1.223 98 R HN 0.546 nan 8.270 nan 0.000 0.466 99 R N 0.880 121.389 120.500 0.015 0.000 2.254 99 R HA 0.497 4.837 4.340 -0.001 0.000 0.318 99 R C 0.195 176.483 176.300 -0.020 0.000 1.031 99 R CA -0.570 55.542 56.100 0.019 0.000 0.905 99 R CB 1.310 31.642 30.300 0.053 0.000 1.050 99 R HN 0.507 nan 8.270 nan 0.000 0.456 100 V N -0.718 119.180 119.914 -0.027 0.000 3.182 100 V HA 0.478 4.598 4.120 -0.001 0.000 0.308 100 V C -0.929 175.155 176.094 -0.017 0.000 1.240 100 V CA -1.253 61.025 62.300 -0.036 0.000 1.063 100 V CB 2.311 34.089 31.823 -0.075 0.000 1.076 100 V HN 0.604 nan 8.190 nan 0.000 0.446 101 N N 0.976 119.669 118.700 -0.012 0.000 2.558 101 N HA 0.320 5.059 4.740 -0.001 0.000 0.233 101 N C 0.887 176.398 175.510 0.002 0.000 1.038 101 N CA 0.515 53.567 53.050 0.003 0.000 0.934 101 N CB 0.781 39.275 38.487 0.013 0.000 1.175 101 N HN 0.723 nan 8.380 nan 0.000 0.512 102 S N 1.816 117.515 115.700 -0.002 0.000 2.465 102 S HA -0.133 4.336 4.470 -0.001 0.000 0.241 102 S C 1.561 176.187 174.600 0.044 0.000 1.000 102 S CA 1.180 59.385 58.200 0.009 0.000 0.964 102 S CB -0.044 63.158 63.200 0.003 0.000 0.763 102 S HN 0.729 nan 8.310 nan 0.000 0.512 103 A N 0.441 123.285 122.820 0.040 0.000 2.208 103 A HA 0.089 4.408 4.320 -0.001 0.000 0.209 103 A C 1.750 179.371 177.584 0.061 0.000 1.161 103 A CA 0.528 52.597 52.037 0.052 0.000 0.782 103 A CB -0.009 19.015 19.000 0.040 0.000 0.816 103 A HN 0.516 nan 8.150 nan 0.000 0.477 104 E N -1.211 119.024 120.200 0.058 0.000 2.391 104 E HA 0.151 4.501 4.350 -0.001 0.000 0.206 104 E C -0.674 175.981 176.600 0.091 0.000 0.851 104 E CA 0.047 56.490 56.400 0.071 0.000 1.059 104 E CB 0.775 30.506 29.700 0.051 0.000 1.065 104 E HN 0.231 nan 8.360 nan 0.000 0.512 105 V N 3.712 123.653 119.914 0.044 0.000 2.318 105 V HA 0.052 4.171 4.120 -0.001 0.000 0.271 105 V C 0.454 176.534 176.094 -0.022 0.000 1.030 105 V CA -0.198 62.090 62.300 -0.021 0.000 0.844 105 V CB 0.155 31.920 31.823 -0.096 0.000 1.015 105 V HN 0.282 nan 8.190 nan 0.000 0.460 106 F N 2.530 122.456 119.950 -0.040 0.000 2.502 106 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 106 F C 1.599 177.378 175.800 -0.035 0.000 1.111 106 F CA 0.639 58.627 58.000 -0.020 0.000 1.445 106 F CB -0.635 38.356 39.000 -0.016 0.000 1.081 106 F HN 0.452 nan 8.300 nan 0.000 0.558 107 T N -0.376 113.814 114.554 -0.608 0.000 3.285 107 T HA 0.534 4.883 4.350 -0.001 0.000 0.232 107 T C -0.033 174.060 174.700 -1.012 0.000 0.973 107 T CA 0.134 61.893 62.100 -0.569 0.000 1.023 107 T CB -0.960 67.591 68.868 -0.529 0.000 1.158 107 T HN 0.504 nan 8.240 nan 0.000 0.590 108 S N 0.048 115.257 115.700 -0.819 0.000 2.636 108 S HA 0.674 5.143 4.470 -0.001 0.000 0.268 108 S C -2.014 172.583 174.600 -0.006 0.000 1.159 108 S CA -1.061 56.641 58.200 -0.830 0.000 0.815 108 S CB 1.618 64.574 63.200 -0.407 0.000 1.130 108 S HN 0.438 nan 8.310 nan 0.000 0.471 109 Y N 0.480 120.795 120.300 0.025 0.000 2.482 109 Y HA 0.593 5.142 4.550 -0.001 0.000 0.334 109 Y C 0.026 175.952 175.900 0.044 0.000 1.091 109 Y CA 0.182 58.340 58.100 0.097 0.000 1.027 109 Y CB 1.630 40.190 38.460 0.167 0.000 1.306 109 Y HN 2.131 nan 8.280 nan 0.000 0.446 110 A N 4.102 126.563 122.820 -0.598 0.000 2.640 110 A HA -0.296 4.023 4.320 -0.001 0.000 0.300 110 A C 0.600 178.109 177.584 -0.125 0.000 1.499 110 A CA 1.354 53.124 52.037 -0.443 0.000 0.759 110 A CB -2.306 16.355 19.000 -0.565 0.000 1.048 110 A HN 1.308 nan 8.150 nan 0.000 0.450 111 N N -2.868 115.791 118.700 -0.068 0.000 2.725 111 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 111 N C -0.403 175.107 175.510 -0.001 0.000 1.103 111 N CA 1.939 54.982 53.050 -0.011 0.000 0.707 111 N CB -1.343 37.163 38.487 0.030 0.000 1.043 111 N HN 0.910 nan 8.380 nan 0.000 0.553 112 L N -0.421 120.800 121.223 -0.003 0.000 2.408 112 L HA 0.526 4.866 4.340 -0.001 0.000 0.268 112 L C -0.006 176.899 176.870 0.059 0.000 0.986 112 L CA -0.537 54.316 54.840 0.023 0.000 0.820 112 L CB 2.635 44.738 42.059 0.073 0.000 1.303 112 L HN 0.061 nan 8.230 nan 0.000 0.411 113 E N 1.909 122.104 120.200 -0.009 0.000 2.314 113 E HA 0.724 5.074 4.350 -0.001 0.000 0.272 113 E C -1.581 174.998 176.600 -0.035 0.000 0.884 113 E CA -0.792 55.576 56.400 -0.053 0.000 0.753 113 E CB 2.329 31.876 29.700 -0.256 0.000 1.213 113 E HN 0.633 nan 8.360 nan 0.000 0.432 114 A N 4.716 127.666 122.820 0.218 0.000 2.256 114 A HA 0.512 4.832 4.320 -0.001 0.000 0.317 114 A C -0.505 176.972 177.584 -0.178 0.000 1.318 114 A CA -0.581 51.374 52.037 -0.136 0.000 0.894 114 A CB 0.456 19.380 19.000 -0.127 0.000 1.165 114 A HN 0.590 nan 8.150 nan 0.000 0.525 115 R N 1.381 121.683 120.500 -0.329 0.000 2.428 115 R HA 0.431 4.771 4.340 -0.001 0.000 0.294 115 R C -0.965 175.164 176.300 -0.286 0.000 1.000 115 R CA -0.817 55.117 56.100 -0.278 0.000 0.960 115 R CB 1.685 31.667 30.300 -0.530 0.000 1.076 115 R HN 0.604 nan 8.270 nan 0.000 0.475 116 L N 4.826 125.972 121.223 -0.128 0.000 2.270 116 L HA 0.299 4.639 4.340 -0.001 0.000 0.286 116 L C -0.764 176.007 176.870 -0.165 0.000 1.059 116 L CA -0.188 54.539 54.840 -0.189 0.000 0.839 116 L CB 0.533 42.459 42.059 -0.221 0.000 1.221 116 L HN 0.450 nan 8.230 nan 0.000 0.431 117 I N 6.426 126.886 120.570 -0.183 0.000 2.379 117 I HA 0.172 4.341 4.170 -0.001 0.000 0.290 117 I C 0.008 175.962 176.117 -0.273 0.000 1.063 117 I CA -0.205 60.950 61.300 -0.241 0.000 1.351 117 I CB 1.008 38.848 38.000 -0.266 0.000 1.410 117 I HN 0.246 nan 8.210 nan 0.000 0.505 118 V N 7.515 127.237 119.914 -0.320 0.000 2.370 118 V HA 0.239 4.359 4.120 -0.001 0.000 0.279 118 V C 1.098 177.134 176.094 -0.097 0.000 1.029 118 V CA -0.433 61.772 62.300 -0.158 0.000 0.870 118 V CB 1.146 32.814 31.823 -0.258 0.000 0.984 118 V HN 0.656 nan 8.190 nan 0.000 0.451 119 H N 2.016 121.234 119.070 0.246 0.000 2.476 119 H HA 0.244 4.799 4.556 -0.001 0.000 0.292 119 H C 0.861 176.376 175.328 0.311 0.000 1.019 119 H CA 0.751 56.939 56.048 0.233 0.000 1.330 119 H CB 1.193 31.052 29.762 0.163 0.000 1.451 119 H HN 0.575 nan 8.280 nan 0.000 0.535 120 S N 0.124 116.119 115.700 0.493 0.000 2.566 120 S HA 0.484 4.953 4.470 -0.001 0.000 0.273 120 S C -1.519 173.424 174.600 0.573 0.000 1.157 120 S CA -0.815 57.667 58.200 0.469 0.000 0.938 120 S CB 0.443 63.833 63.200 0.317 0.000 1.087 120 S HN 0.245 nan 8.310 nan 0.000 0.474 121 F N 2.243 122.345 119.950 0.253 0.000 2.608 121 F HA 0.807 5.334 4.527 -0.001 0.000 0.309 121 F C -0.980 174.942 175.800 0.203 0.000 1.103 121 F CA -1.064 57.072 58.000 0.228 0.000 0.954 121 F CB 1.409 40.536 39.000 0.212 0.000 1.267 121 F HN 0.590 nan 8.300 nan 0.000 0.444 122 K N 1.711 122.175 120.400 0.106 0.000 2.316 122 K HA 0.778 5.097 4.320 -0.001 0.000 0.251 122 K C -3.432 173.069 176.600 -0.165 0.000 0.934 122 K CA -2.029 54.116 56.287 -0.237 0.000 0.802 122 K CB 2.386 34.919 32.500 0.055 0.000 1.171 122 K HN 0.297 nan 8.250 nan 0.000 0.426 123 P HA 0.268 nan 4.420 nan 0.000 0.288 123 P C -1.424 175.858 177.300 -0.030 0.000 1.267 123 P CA -0.770 62.259 63.100 -0.119 0.000 0.815 123 P CB 0.665 32.285 31.700 -0.133 0.000 0.989 124 N N 2.425 121.158 118.700 0.056 0.000 2.626 124 N HA 0.210 4.950 4.740 -0.001 0.000 0.249 124 N C 0.041 175.598 175.510 0.078 0.000 1.021 124 N CA -0.323 52.773 53.050 0.076 0.000 0.886 124 N CB 0.524 39.063 38.487 0.087 0.000 1.149 124 N HN 0.154 nan 8.380 nan 0.000 0.517 125 L N 0.701 121.968 121.223 0.073 0.000 2.558 125 L HA 0.050 4.390 4.340 -0.001 0.000 0.225 125 L C 1.230 178.137 176.870 0.062 0.000 1.128 125 L CA 0.360 55.242 54.840 0.071 0.000 0.868 125 L CB -0.582 41.518 42.059 0.068 0.000 1.006 125 L HN 0.459 nan 8.230 nan 0.000 0.454 126 Q N 1.014 120.850 119.800 0.060 0.000 2.424 126 Q HA -0.146 4.194 4.340 -0.001 0.000 0.164 126 Q C 0.034 176.059 176.000 0.041 0.000 1.120 126 Q CA 0.153 55.986 55.803 0.049 0.000 0.927 126 Q CB -0.934 27.834 28.738 0.050 0.000 1.646 126 Q HN 0.246 nan 8.270 nan 0.000 0.453 127 E N 1.060 121.283 120.200 0.039 0.000 2.216 127 E HA -0.251 4.099 4.350 -0.001 0.000 0.219 127 E C -0.945 175.671 176.600 0.026 0.000 1.317 127 E CA 0.475 56.893 56.400 0.030 0.000 0.716 127 E CB -0.428 29.285 29.700 0.020 0.000 1.135 127 E HN 0.460 nan 8.360 nan 0.000 0.359 128 R N 0.602 121.127 120.500 0.041 0.000 2.449 128 R HA 0.248 4.587 4.340 -0.001 0.000 0.296 128 R C 0.591 176.897 176.300 0.009 0.000 1.047 128 R CA 0.143 56.265 56.100 0.036 0.000 1.018 128 R CB 0.098 30.438 30.300 0.066 0.000 0.962 128 R HN 0.282 nan 8.270 nan 0.000 0.428 129 L N 2.160 123.367 121.223 -0.026 0.000 2.422 129 L HA 0.543 4.883 4.340 -0.001 0.000 0.263 129 L C -0.099 176.699 176.870 -0.121 0.000 1.110 129 L CA -1.123 53.669 54.840 -0.080 0.000 1.065 129 L CB 0.796 42.817 42.059 -0.063 0.000 1.701 129 L HN 0.462 nan 8.230 nan 0.000 0.548 130 N N -0.430 118.180 118.700 -0.150 0.000 8.385 130 N HA 0.018 4.757 4.740 -0.001 0.000 0.070 130 N C -2.796 172.587 175.510 -0.211 0.000 0.819 130 N CA -0.658 52.292 53.050 -0.167 0.000 1.353 130 N CB -0.149 38.235 38.487 -0.172 0.000 1.104 130 N HN 0.296 nan 8.380 nan 0.000 1.460 131 P HA 0.319 nan 4.420 nan 0.000 0.275 131 P C -0.599 176.587 177.300 -0.190 0.000 1.276 131 P CA 0.380 63.385 63.100 -0.158 0.000 0.782 131 P CB 0.673 32.307 31.700 -0.110 0.000 0.851 132 T N 1.751 116.171 114.554 -0.222 0.000 2.916 132 T HA 0.468 4.817 4.350 -0.001 0.000 0.292 132 T C 0.070 174.644 174.700 -0.210 0.000 1.064 132 T CA -0.919 61.020 62.100 -0.268 0.000 1.011 132 T CB 1.395 70.064 68.868 -0.332 0.000 1.152 132 T HN 0.369 nan 8.240 nan 0.000 0.510 133 R N 0.353 120.709 120.500 -0.240 0.000 2.726 133 R HA 0.309 4.649 4.340 -0.001 0.000 0.272 133 R C -0.620 175.628 176.300 -0.087 0.000 1.097 133 R CA -0.532 55.490 56.100 -0.130 0.000 1.198 133 R CB 0.201 30.420 30.300 -0.136 0.000 1.114 133 R HN 0.630 nan 8.270 nan 0.000 0.550 134 Y N 2.987 123.235 120.300 -0.087 0.000 2.569 134 Y HA 0.138 4.687 4.550 -0.001 0.000 0.332 134 Y C -1.775 174.111 175.900 -0.024 0.000 1.120 134 Y CA -1.733 56.343 58.100 -0.040 0.000 1.416 134 Y CB 0.585 39.036 38.460 -0.014 0.000 1.210 134 Y HN 0.555 nan 8.280 nan 0.000 0.528 135 P HA 0.068 nan 4.420 nan 0.000 0.268 135 P C -1.131 176.286 177.300 0.196 0.000 1.204 135 P CA 0.168 63.228 63.100 -0.066 0.000 0.768 135 P CB 1.218 32.897 31.700 -0.034 0.000 0.842 136 V N -0.289 119.750 119.914 0.208 0.000 2.864 136 V HA 0.501 4.621 4.120 -0.001 0.000 0.314 136 V C 0.187 176.255 176.094 -0.043 0.000 1.073 136 V CA -1.388 61.067 62.300 0.259 0.000 0.956 136 V CB 1.610 33.564 31.823 0.219 0.000 1.023 136 V HN 0.435 nan 8.190 nan 0.000 0.435 137 N N 1.586 120.057 118.700 -0.382 0.000 2.434 137 N HA 0.007 4.746 4.740 -0.001 0.000 0.268 137 N C 0.611 175.912 175.510 -0.349 0.000 1.256 137 N CA -0.007 52.529 53.050 -0.856 0.000 0.914 137 N CB 0.835 39.150 38.487 -0.287 0.000 1.088 137 N HN 0.893 nan 8.380 nan 0.000 0.478 138 L N 5.020 125.940 121.223 -0.505 0.000 2.042 138 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 138 L C 1.137 177.683 176.870 -0.539 0.000 1.076 138 L CA 1.743 56.075 54.840 -0.846 0.000 0.749 138 L CB -0.608 40.735 42.059 -1.194 0.000 0.893 138 L HN 0.577 nan 8.230 nan 0.000 0.432 139 F N -0.399 119.447 119.950 -0.172 0.000 2.772 139 F HA 0.072 4.598 4.527 -0.001 0.000 0.302 139 F C 1.670 177.414 175.800 -0.092 0.000 1.225 139 F CA 0.207 58.221 58.000 0.023 0.000 1.429 139 F CB -0.245 38.804 39.000 0.083 0.000 1.104 139 F HN 0.029 nan 8.300 nan 0.000 0.550 140 R N -0.890 119.599 120.500 -0.020 0.000 2.531 140 R HA 0.094 4.433 4.340 -0.001 0.000 0.316 140 R C -0.293 175.967 176.300 -0.066 0.000 0.955 140 R CA -0.055 56.023 56.100 -0.036 0.000 1.120 140 R CB -0.142 30.182 30.300 0.040 0.000 1.361 140 R HN 0.204 nan 8.270 nan 0.000 0.534 141 D N 1.339 121.682 120.400 -0.095 0.000 2.389 141 D HA -0.047 4.592 4.640 -0.001 0.000 0.247 141 D C 1.091 177.340 176.300 -0.085 0.000 1.128 141 D CA 0.119 54.089 54.000 -0.050 0.000 0.884 141 D CB 0.920 41.620 40.800 -0.166 0.000 1.194 141 D HN -0.135 nan 8.370 nan 0.000 0.441 142 D N 2.863 123.240 120.400 -0.039 0.000 2.120 142 D HA -0.224 4.415 4.640 -0.001 0.000 0.191 142 D C 1.280 177.539 176.300 -0.069 0.000 0.994 142 D CA 1.454 55.419 54.000 -0.057 0.000 0.838 142 D CB 0.118 40.906 40.800 -0.019 0.000 0.976 142 D HN 0.656 nan 8.370 nan 0.000 0.447 143 E N -0.957 119.226 120.200 -0.029 0.000 2.070 143 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 143 E C 2.161 178.742 176.600 -0.031 0.000 1.004 143 E CA 0.863 57.249 56.400 -0.023 0.000 0.805 143 E CB -0.326 29.378 29.700 0.006 0.000 0.744 143 E HN 0.283 nan 8.360 nan 0.000 0.451 144 F N 1.782 121.587 119.950 -0.241 0.000 2.134 144 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 144 F C 2.108 177.713 175.800 -0.325 0.000 1.097 144 F CA 1.475 59.281 58.000 -0.323 0.000 1.264 144 F CB -0.060 38.643 39.000 -0.495 0.000 1.001 144 F HN -0.186 nan 8.300 nan 0.000 0.479 145 K N -0.723 119.450 120.400 -0.378 0.000 2.063 145 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 145 K C 1.986 178.440 176.600 -0.244 0.000 1.048 145 K CA 2.009 57.962 56.287 -0.557 0.000 0.928 145 K CB -0.487 31.585 32.500 -0.713 0.000 0.713 145 K HN 0.222 nan 8.250 nan 0.000 0.442 146 T N 0.309 114.765 114.554 -0.164 0.000 2.788 146 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 146 T C 1.803 176.460 174.700 -0.070 0.000 1.044 146 T CA 1.675 63.733 62.100 -0.070 0.000 1.139 146 T CB -0.270 68.563 68.868 -0.058 0.000 0.867 146 T HN 0.288 nan 8.240 nan 0.000 0.454 147 T N 1.885 116.343 114.554 -0.160 0.000 2.708 147 T HA 0.040 4.390 4.350 -0.001 0.000 0.266 147 T C 1.943 176.511 174.700 -0.221 0.000 1.037 147 T CA 0.885 62.902 62.100 -0.138 0.000 1.146 147 T CB -0.371 68.388 68.868 -0.182 0.000 0.865 147 T HN 0.312 nan 8.240 nan 0.000 0.435 148 I N 0.971 121.220 120.570 -0.534 0.000 2.361 148 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 148 I C 2.760 178.837 176.117 -0.067 0.000 1.133 148 I CA 1.210 62.160 61.300 -0.583 0.000 1.413 148 I CB -0.306 37.296 38.000 -0.664 0.000 1.073 148 I HN 0.313 nan 8.210 nan 0.000 0.424 149 Q N -0.535 119.286 119.800 0.036 0.000 2.079 149 Q HA -0.250 4.089 4.340 -0.001 0.000 0.200 149 Q C 2.166 178.274 176.000 0.180 0.000 0.974 149 Q CA 1.455 57.332 55.803 0.123 0.000 0.840 149 Q CB -0.362 28.449 28.738 0.121 0.000 0.898 149 Q HN 0.657 nan 8.270 nan 0.000 0.430 150 H N -0.076 119.031 119.070 0.062 0.000 2.319 150 H HA -0.188 4.368 4.556 -0.001 0.000 0.299 150 H C 2.011 177.457 175.328 0.196 0.000 1.092 150 H CA 1.411 57.510 56.048 0.084 0.000 1.302 150 H CB -0.118 29.673 29.762 0.049 0.000 1.373 150 H HN 0.214 nan 8.280 nan 0.000 0.497 151 F N 1.834 121.759 119.950 -0.043 0.000 2.065 151 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 151 F C 2.774 178.662 175.800 0.146 0.000 1.112 151 F CA 1.889 59.889 58.000 0.001 0.000 1.212 151 F CB -0.291 38.758 39.000 0.081 0.000 0.975 151 F HN 0.038 nan 8.300 nan 0.000 0.476 152 R N -1.128 119.554 120.500 0.304 0.000 2.075 152 R HA -0.194 4.146 4.340 -0.001 0.000 0.232 152 R C 2.497 178.813 176.300 0.026 0.000 1.126 152 R CA 1.326 57.592 56.100 0.277 0.000 0.963 152 R CB -0.988 29.493 30.300 0.302 0.000 0.858 152 R HN 0.470 nan 8.270 nan 0.000 0.435 153 H N 0.640 119.683 119.070 -0.045 0.000 2.352 153 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 153 H C 1.348 176.593 175.328 -0.139 0.000 1.097 153 H CA 1.954 57.947 56.048 -0.091 0.000 1.311 153 H CB 0.177 29.938 29.762 -0.002 0.000 1.377 153 H HN 0.058 nan 8.280 nan 0.000 0.504 154 T N 0.865 115.395 114.554 -0.040 0.000 2.708 154 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 154 T C 2.259 176.843 174.700 -0.193 0.000 1.037 154 T CA 1.522 63.547 62.100 -0.124 0.000 1.146 154 T CB -0.587 68.149 68.868 -0.220 0.000 0.865 154 T HN 0.525 nan 8.240 nan 0.000 0.435 155 A N 1.091 123.781 122.820 -0.217 0.000 1.898 155 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 155 A C 2.236 179.703 177.584 -0.194 0.000 1.181 155 A CA 1.219 53.145 52.037 -0.184 0.000 0.620 155 A CB -0.767 18.099 19.000 -0.224 0.000 0.819 155 A HN 0.411 nan 8.150 nan 0.000 0.442 156 L N -0.369 120.587 121.223 -0.445 0.000 2.083 156 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 156 L C 2.463 179.073 176.870 -0.434 0.000 1.083 156 L CA 2.578 56.970 54.840 -0.746 0.000 0.752 156 L CB -0.644 40.914 42.059 -0.835 0.000 0.899 156 L HN 0.565 nan 8.230 nan 0.000 0.433 157 Q N -0.947 118.617 119.800 -0.393 0.000 2.079 157 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 157 Q C 2.184 178.083 176.000 -0.168 0.000 0.974 157 Q CA 1.757 57.380 55.803 -0.300 0.000 0.840 157 Q CB -0.208 28.335 28.738 -0.325 0.000 0.898 157 Q HN 0.650 nan 8.270 nan 0.000 0.430 158 A N 0.509 123.249 122.820 -0.134 0.000 1.902 158 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 158 A C 2.259 179.811 177.584 -0.054 0.000 1.181 158 A CA 1.671 53.663 52.037 -0.076 0.000 0.623 158 A CB -1.070 17.893 19.000 -0.061 0.000 0.818 158 A HN 0.530 nan 8.150 nan 0.000 0.443 159 A N -0.119 122.681 122.820 -0.035 0.000 1.902 159 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 159 A C 2.122 179.699 177.584 -0.012 0.000 1.181 159 A CA 1.581 53.628 52.037 0.018 0.000 0.623 159 A CB -0.609 18.506 19.000 0.192 0.000 0.818 159 A HN 0.496 nan 8.150 nan 0.000 0.443 160 I N -0.052 120.483 120.570 -0.059 0.000 2.315 160 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 160 I C 1.679 177.764 176.117 -0.054 0.000 1.117 160 I CA 0.950 62.209 61.300 -0.067 0.000 1.404 160 I CB -0.322 37.608 38.000 -0.115 0.000 1.071 160 I HN 0.278 nan 8.210 nan 0.000 0.419 161 N N 0.742 119.408 118.700 -0.058 0.000 2.515 161 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 161 N C 1.642 177.134 175.510 -0.031 0.000 1.109 161 N CA 0.780 53.804 53.050 -0.043 0.000 0.903 161 N CB 0.118 38.579 38.487 -0.043 0.000 0.969 161 N HN 0.455 nan 8.380 nan 0.000 0.450 162 K N -0.319 120.063 120.400 -0.030 0.000 2.350 162 K HA 0.117 4.436 4.320 -0.001 0.000 0.196 162 K C 1.170 177.758 176.600 -0.021 0.000 1.084 162 K CA 0.636 56.908 56.287 -0.024 0.000 0.967 162 K CB 0.343 32.828 32.500 -0.024 0.000 0.950 162 K HN -0.137 nan 8.250 nan 0.000 0.512 163 T N 0.513 115.055 114.554 -0.020 0.000 2.976 163 T HA 0.110 4.460 4.350 -0.001 0.000 0.257 163 T C 0.407 175.097 174.700 -0.017 0.000 1.051 163 T CA 0.218 62.308 62.100 -0.016 0.000 1.141 163 T CB 0.380 69.243 68.868 -0.008 0.000 0.881 163 T HN -0.109 nan 8.240 nan 0.000 0.461 164 V N 4.138 124.039 119.914 -0.021 0.000 2.432 164 V HA 0.425 4.544 4.120 -0.001 0.000 0.271 164 V C 0.011 176.093 176.094 -0.019 0.000 1.046 164 V CA -0.483 61.804 62.300 -0.021 0.000 0.945 164 V CB 0.420 32.227 31.823 -0.026 0.000 0.992 164 V HN 0.474 nan 8.190 nan 0.000 0.471 165 K N 2.729 123.120 120.400 -0.016 0.000 2.499 165 K HA 0.765 5.084 4.320 -0.001 0.000 0.277 165 K C 0.505 177.098 176.600 -0.012 0.000 1.025 165 K CA -0.439 55.840 56.287 -0.014 0.000 0.900 165 K CB 1.754 34.246 32.500 -0.013 0.000 1.494 165 K HN 0.866 nan 8.250 nan 0.000 0.442 166 G N 0.585 109.379 108.800 -0.011 0.000 2.155 166 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 166 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 166 G C -0.509 174.386 174.900 -0.009 0.000 0.983 166 G CA 0.444 45.538 45.100 -0.009 0.000 0.676 166 G HN 0.827 nan 8.290 nan 0.000 0.528 167 D N -0.617 119.777 120.400 -0.010 0.000 2.894 167 D HA -0.182 4.457 4.640 -0.001 0.000 0.216 167 D C 0.492 176.787 176.300 -0.009 0.000 1.245 167 D CA 1.447 55.441 54.000 -0.009 0.000 0.728 167 D CB -0.968 39.827 40.800 -0.008 0.000 0.924 167 D HN 0.612 nan 8.370 nan 0.000 0.395 168 N N 1.178 119.872 118.700 -0.009 0.000 3.050 168 N HA 0.084 4.823 4.740 -0.001 0.000 0.289 168 N C -0.142 175.363 175.510 -0.008 0.000 1.209 168 N CA -0.111 52.934 53.050 -0.008 0.000 1.154 168 N CB -0.149 38.333 38.487 -0.009 0.000 1.444 168 N HN 0.355 nan 8.380 nan 0.000 0.529 169 L N 0.994 122.213 121.223 -0.007 0.000 2.426 169 L HA 0.217 4.556 4.340 -0.001 0.000 0.271 169 L C 0.573 177.439 176.870 -0.006 0.000 1.169 169 L CA -0.868 53.967 54.840 -0.007 0.000 0.836 169 L CB 0.766 42.822 42.059 -0.006 0.000 1.112 169 L HN -0.042 nan 8.230 nan 0.000 0.465 170 V N 2.324 122.234 119.914 -0.006 0.000 2.557 170 V HA -0.126 3.993 4.120 -0.001 0.000 0.301 170 V C 0.734 176.825 176.094 -0.004 0.000 1.026 170 V CA 0.169 62.466 62.300 -0.005 0.000 1.137 170 V CB 0.415 32.235 31.823 -0.005 0.000 0.917 170 V HN 0.757 nan 8.190 nan 0.000 0.484 171 D N 3.776 124.173 120.400 -0.004 0.000 2.434 171 D HA -0.032 4.607 4.640 -0.001 0.000 0.252 171 D C 1.209 177.507 176.300 -0.003 0.000 1.185 171 D CA -0.048 53.950 54.000 -0.004 0.000 0.886 171 D CB 0.858 41.656 40.800 -0.003 0.000 1.148 171 D HN 0.582 nan 8.370 nan 0.000 0.483 172 I N 3.752 124.320 120.570 -0.003 0.000 2.236 172 I HA -0.395 3.774 4.170 -0.001 0.000 0.249 172 I C 2.397 178.512 176.117 -0.002 0.000 1.102 172 I CA 1.964 63.262 61.300 -0.003 0.000 1.365 172 I CB -0.019 37.979 38.000 -0.003 0.000 1.051 172 I HN 0.525 nan 8.210 nan 0.000 0.420 173 S N 0.132 115.830 115.700 -0.002 0.000 2.383 173 S HA -0.298 4.172 4.470 -0.001 0.000 0.229 173 S C 2.042 176.641 174.600 -0.002 0.000 1.030 173 S CA 1.491 59.690 58.200 -0.002 0.000 1.002 173 S CB -0.625 62.574 63.200 -0.002 0.000 0.829 173 S HN 0.495 nan 8.310 nan 0.000 0.467 174 K N 0.612 121.010 120.400 -0.002 0.000 2.152 174 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 174 K C 1.907 178.506 176.600 -0.002 0.000 1.048 174 K CA 1.649 57.935 56.287 -0.002 0.000 0.933 174 K CB -0.290 32.209 32.500 -0.003 0.000 0.721 174 K HN 0.613 nan 8.250 nan 0.000 0.447 175 V N -4.761 115.152 119.914 -0.002 0.000 3.528 175 V HA 0.367 4.486 4.120 -0.001 0.000 0.294 175 V C 1.031 177.124 176.094 -0.002 0.000 1.404 175 V CA 0.495 62.794 62.300 -0.002 0.000 1.065 175 V CB 0.844 32.665 31.823 -0.002 0.000 0.904 175 V HN 0.070 nan 8.190 nan 0.000 0.435 176 A N -0.371 122.448 122.820 -0.002 0.000 2.430 176 A HA 0.404 4.723 4.320 -0.001 0.000 0.243 176 A C 0.897 178.480 177.584 -0.001 0.000 1.254 176 A CA 0.753 52.789 52.037 -0.002 0.000 0.914 176 A CB -0.010 18.989 19.000 -0.002 0.000 0.998 176 A HN 0.426 nan 8.150 nan 0.000 0.515 177 D N -0.926 119.473 120.400 -0.001 0.000 2.881 177 D HA 0.234 4.873 4.640 -0.001 0.000 0.325 177 D C 0.425 176.724 176.300 -0.001 0.000 1.621 177 D CA 0.518 54.517 54.000 -0.001 0.000 0.785 177 D CB 0.151 40.950 40.800 -0.001 0.000 1.233 177 D HN 0.141 nan 8.370 nan 0.000 0.447 178 A N 0.214 123.034 122.820 -0.001 0.000 2.543 178 A HA 0.527 4.846 4.320 -0.001 0.000 0.258 178 A C 1.685 179.269 177.584 -0.001 0.000 1.391 178 A CA 0.631 52.667 52.037 -0.001 0.000 1.066 178 A CB -0.332 18.667 19.000 -0.001 0.000 0.972 178 A HN 0.252 nan 8.150 nan 0.000 0.560 179 A N -0.297 122.522 122.820 -0.001 0.000 1.874 179 A HA 0.307 4.627 4.320 -0.001 0.000 0.214 179 A C 1.801 179.385 177.584 -0.001 0.000 1.189 179 A CA 1.265 53.301 52.037 -0.001 0.000 0.615 179 A CB -0.431 18.568 19.000 -0.001 0.000 0.830 179 A HN 0.904 nan 8.150 nan 0.000 0.443 180 G N -0.050 108.750 108.800 -0.001 0.000 4.125 180 G HA2 0.453 4.413 3.960 -0.001 0.000 0.301 180 G HA3 0.453 4.413 3.960 -0.001 0.000 0.301 180 G C -0.103 174.796 174.900 -0.001 0.000 1.273 180 G CA -0.305 44.795 45.100 -0.001 0.000 1.095 180 G HN 0.329 nan 8.290 nan 0.000 0.582 181 K N 0.412 120.812 120.400 -0.001 0.000 2.471 181 K HA 0.478 4.797 4.320 -0.001 0.000 0.252 181 K C -0.989 175.611 176.600 -0.001 0.000 0.938 181 K CA -0.846 55.441 56.287 -0.001 0.000 0.796 181 K CB 2.420 34.920 32.500 -0.001 0.000 1.161 181 K HN 0.050 nan 8.250 nan 0.000 0.425 182 K N 0.874 121.274 120.400 -0.001 0.000 2.316 182 K HA 0.682 5.002 4.320 -0.001 0.000 0.251 182 K C -0.889 175.710 176.600 -0.001 0.000 0.934 182 K CA -0.539 55.747 56.287 -0.001 0.000 0.802 182 K CB 1.993 34.492 32.500 -0.001 0.000 1.171 182 K HN 0.704 nan 8.250 nan 0.000 0.426 183 G N 1.960 110.760 108.800 -0.001 0.000 2.725 183 G HA2 0.471 4.430 3.960 -0.001 0.000 0.288 183 G HA3 0.471 4.430 3.960 -0.001 0.000 0.288 183 G C -1.437 173.462 174.900 -0.001 0.000 1.399 183 G CA -0.861 44.238 45.100 -0.001 0.000 0.859 183 G HN 0.445 nan 8.290 nan 0.000 0.479 184 K N 0.527 120.926 120.400 -0.001 0.000 2.213 184 K HA 0.337 4.656 4.320 -0.001 0.000 0.270 184 K C 1.451 178.051 176.600 -0.001 0.000 1.002 184 K CA -0.675 55.612 56.287 -0.001 0.000 0.868 184 K CB 2.425 34.925 32.500 -0.001 0.000 1.093 184 K HN 0.361 nan 8.250 nan 0.000 0.454 185 V N -0.660 119.254 119.914 -0.001 0.000 2.688 185 V HA -0.228 3.891 4.120 -0.001 0.000 0.256 185 V C 1.352 177.445 176.094 -0.002 0.000 1.084 185 V CA 1.882 64.181 62.300 -0.001 0.000 1.103 185 V CB -0.715 31.108 31.823 -0.001 0.000 0.688 185 V HN 0.832 nan 8.190 nan 0.000 0.480 186 D N 1.744 122.143 120.400 -0.001 0.000 2.371 186 D HA 0.009 4.648 4.640 -0.001 0.000 0.221 186 D C 1.837 178.136 176.300 -0.003 0.000 0.986 186 D CA 1.215 55.215 54.000 -0.002 0.000 0.899 186 D CB -0.147 40.653 40.800 -0.001 0.000 0.902 186 D HN 0.577 nan 8.370 nan 0.000 0.530 187 A N 0.636 123.454 122.820 -0.003 0.000 2.125 187 A HA 0.139 4.459 4.320 -0.001 0.000 0.219 187 A C 2.219 179.800 177.584 -0.005 0.000 1.156 187 A CA 1.256 53.291 52.037 -0.004 0.000 0.671 187 A CB -0.865 18.133 19.000 -0.003 0.000 0.794 187 A HN 0.380 nan 8.150 nan 0.000 0.459 188 G N -0.908 107.889 108.800 -0.005 0.000 3.042 188 G HA2 0.364 4.323 3.960 -0.001 0.000 0.212 188 G HA3 0.364 4.323 3.960 -0.001 0.000 0.212 188 G C 0.366 175.262 174.900 -0.008 0.000 1.166 188 G CA -0.263 44.834 45.100 -0.006 0.000 0.767 188 G HN 0.418 nan 8.290 nan 0.000 0.546 189 I N 1.585 122.151 120.570 -0.007 0.000 2.371 189 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 189 I C -0.544 175.568 176.117 -0.008 0.000 1.028 189 I CA -0.425 60.870 61.300 -0.007 0.000 1.345 189 I CB 1.763 39.760 38.000 -0.004 0.000 1.407 189 I HN -0.276 nan 8.210 nan 0.000 0.501 190 V N 6.712 126.620 119.914 -0.011 0.000 2.540 190 V HA 0.304 4.424 4.120 -0.001 0.000 0.302 190 V C 0.100 176.188 176.094 -0.010 0.000 1.035 190 V CA -1.109 61.184 62.300 -0.012 0.000 0.873 190 V CB 1.969 33.782 31.823 -0.017 0.000 0.992 190 V HN 0.548 nan 8.190 nan 0.000 0.428 191 K N 2.695 123.092 120.400 -0.005 0.000 2.412 191 K HA 0.294 4.613 4.320 -0.001 0.000 0.281 191 K C 0.978 177.580 176.600 0.005 0.000 1.027 191 K CA 0.294 56.584 56.287 0.005 0.000 0.989 191 K CB 1.382 33.885 32.500 0.005 0.000 0.935 191 K HN 0.832 nan 8.250 nan 0.000 0.475 192 A N 1.892 124.724 122.820 0.020 0.000 2.178 192 A HA 0.001 4.321 4.320 -0.001 0.000 0.211 192 A C 0.697 178.326 177.584 0.075 0.000 1.157 192 A CA 1.101 53.148 52.037 0.015 0.000 0.780 192 A CB 0.006 18.986 19.000 -0.033 0.000 0.828 192 A HN 0.777 nan 8.150 nan 0.000 0.476 193 S N -3.096 112.654 115.700 0.083 0.000 2.683 193 S HA 0.568 5.037 4.470 -0.001 0.000 0.269 193 S C -0.512 174.087 174.600 -0.001 0.000 1.165 193 S CA -0.055 58.177 58.200 0.055 0.000 0.840 193 S CB 0.632 63.891 63.200 0.097 0.000 1.169 193 S HN 1.245 nan 8.310 nan 0.000 0.490 194 A N 1.842 124.639 122.820 -0.038 0.000 3.078 194 A HA 0.668 4.987 4.320 -0.001 0.000 0.279 194 A C 0.682 178.222 177.584 -0.073 0.000 1.594 194 A CA -0.001 52.007 52.037 -0.048 0.000 1.301 194 A CB -1.484 17.486 19.000 -0.050 0.000 1.162 194 A HN 1.403 nan 8.150 nan 0.000 0.585 195 S N 0.676 116.339 115.700 -0.062 0.000 2.694 195 S HA 0.492 4.961 4.470 -0.001 0.000 0.278 195 S C 0.768 175.338 174.600 -0.050 0.000 1.152 195 S CA -0.311 57.843 58.200 -0.077 0.000 1.010 195 S CB 1.128 64.294 63.200 -0.058 0.000 1.104 195 S HN 0.494 nan 8.310 nan 0.000 0.547 196 K N -0.444 119.928 120.400 -0.046 0.000 2.312 196 K HA 0.289 4.609 4.320 -0.001 0.000 0.206 196 K C 1.214 177.803 176.600 -0.018 0.000 1.121 196 K CA 0.478 56.746 56.287 -0.031 0.000 0.923 196 K CB -0.213 32.268 32.500 -0.033 0.000 1.162 196 K HN 0.698 nan 8.250 nan 0.000 0.478 197 G N 0.468 109.260 108.800 -0.014 0.000 2.890 197 G HA2 0.059 4.019 3.960 -0.001 0.000 0.189 197 G HA3 0.059 4.019 3.960 -0.001 0.000 0.189 197 G C -0.276 174.629 174.900 0.008 0.000 1.342 197 G CA -0.265 44.833 45.100 -0.002 0.000 1.026 197 G HN -0.029 nan 8.290 nan 0.000 0.579 198 D N 0.101 120.511 120.400 0.017 0.000 2.340 198 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 198 D C 0.324 176.652 176.300 0.046 0.000 1.039 198 D CA 0.498 54.514 54.000 0.027 0.000 0.866 198 D CB 0.711 41.525 40.800 0.023 0.000 0.913 198 D HN 0.358 nan 8.370 nan 0.000 0.523 199 E N 0.188 120.417 120.200 0.049 0.000 2.179 199 E HA 0.210 4.560 4.350 -0.001 0.000 0.275 199 E C -0.700 175.960 176.600 0.099 0.000 0.945 199 E CA -0.856 55.594 56.400 0.083 0.000 0.792 199 E CB 1.715 31.459 29.700 0.073 0.000 1.125 199 E HN -0.092 nan 8.360 nan 0.000 0.397 200 F N 2.793 122.750 119.950 0.011 0.000 2.506 200 F HA 0.044 4.571 4.527 -0.001 0.000 0.371 200 F C 0.651 176.466 175.800 0.025 0.000 1.078 200 F CA 0.254 58.236 58.000 -0.030 0.000 1.195 200 F CB 0.546 39.500 39.000 -0.076 0.000 1.099 200 F HN 0.342 nan 8.300 nan 0.000 0.548 201 S N 1.859 117.122 115.700 -0.728 0.000 2.960 201 S HA 0.080 4.550 4.470 -0.001 0.000 0.256 201 S C -0.139 174.096 174.600 -0.609 0.000 1.017 201 S CA -0.507 57.453 58.200 -0.400 0.000 1.144 201 S CB -0.351 62.772 63.200 -0.128 0.000 1.109 201 S HN 0.624 nan 8.310 nan 0.000 0.638 202 D N 1.801 121.423 120.400 -1.298 0.000 2.600 202 D HA 0.340 4.979 4.640 -0.001 0.000 0.226 202 D C -0.843 175.056 176.300 -0.668 0.000 1.119 202 D CA -0.140 53.378 54.000 -0.803 0.000 1.051 202 D CB -0.760 39.661 40.800 -0.632 0.000 1.106 202 D HN 0.263 nan 8.370 nan 0.000 0.491 203 F N -0.378 119.404 119.950 -0.279 0.000 2.509 203 F HA 0.254 4.780 4.527 -0.001 0.000 0.334 203 F C 1.879 177.572 175.800 -0.178 0.000 1.060 203 F CA -0.668 57.258 58.000 -0.123 0.000 0.997 203 F CB 1.651 40.643 39.000 -0.014 0.000 1.271 203 F HN 0.064 nan 8.300 nan 0.000 0.488 204 S N -0.369 115.417 115.700 0.143 0.000 2.666 204 S HA 0.191 4.660 4.470 -0.001 0.000 0.239 204 S C -0.169 174.472 174.600 0.069 0.000 1.031 204 S CA -0.449 57.776 58.200 0.042 0.000 1.015 204 S CB -0.757 62.478 63.200 0.057 0.000 0.981 204 S HN 0.403 nan 8.310 nan 0.000 0.547 205 F N 3.102 123.153 119.950 0.169 0.000 2.418 205 F HA 0.601 5.127 4.527 -0.001 0.000 0.341 205 F C 0.071 175.912 175.800 0.069 0.000 1.120 205 F CA -1.349 56.729 58.000 0.130 0.000 1.232 205 F CB 0.539 39.649 39.000 0.183 0.000 1.175 205 F HN 0.023 nan 8.300 nan 0.000 0.569 206 K N 3.059 123.520 120.400 0.102 0.000 2.263 206 K HA 0.182 4.501 4.320 -0.001 0.000 0.282 206 K C -0.375 176.282 176.600 0.096 0.000 1.089 206 K CA -0.388 55.883 56.287 -0.027 0.000 0.907 206 K CB 0.919 33.422 32.500 0.005 0.000 1.148 206 K HN 0.882 nan 8.250 nan 0.000 0.470 207 E N 3.592 123.776 120.200 -0.027 0.000 2.562 207 E HA -0.048 4.301 4.350 -0.001 0.000 0.241 207 E C -0.000 176.639 176.600 0.066 0.000 1.136 207 E CA -0.139 56.352 56.400 0.153 0.000 0.952 207 E CB 0.014 29.735 29.700 0.034 0.000 0.975 207 E HN 0.786 nan 8.360 nan 0.000 0.494 208 G N 4.320 113.157 108.800 0.062 0.000 2.491 208 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.238 208 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.238 208 G C 0.485 175.365 174.900 -0.033 0.000 1.277 208 G CA -0.221 44.878 45.100 -0.001 0.000 0.851 208 G HN 0.739 nan 8.290 nan 0.000 0.573 209 N N -0.337 118.344 118.700 -0.032 0.000 2.333 209 N HA 0.092 4.832 4.740 -0.001 0.000 0.234 209 N C 0.329 175.807 175.510 -0.054 0.000 1.035 209 N CA 0.607 53.632 53.050 -0.041 0.000 1.171 209 N CB -0.902 37.571 38.487 -0.023 0.000 1.503 209 N HN 0.529 nan 8.380 nan 0.000 0.624 210 T N 0.449 114.987 114.554 -0.026 0.000 0.673 210 T HA 0.055 4.404 4.350 -0.001 0.000 0.759 210 T C -0.147 174.538 174.700 -0.026 0.000 0.990 210 T CA 0.362 62.453 62.100 -0.016 0.000 4.006 210 T CB -1.201 67.651 68.868 -0.026 0.000 2.263 210 T HN 0.831 nan 8.240 nan 0.000 0.391 211 A N 4.066 126.887 122.820 0.002 0.000 2.462 211 A HA 0.617 4.936 4.320 -0.001 0.000 0.243 211 A C 0.828 178.423 177.584 0.017 0.000 1.076 211 A CA 0.192 52.234 52.037 0.009 0.000 0.773 211 A CB 0.532 19.547 19.000 0.025 0.000 1.010 211 A HN 0.866 nan 8.150 nan 0.000 0.493 212 T N 1.373 115.944 114.554 0.028 0.000 2.864 212 T HA 0.522 4.872 4.350 -0.001 0.000 0.299 212 T C -0.517 174.230 174.700 0.077 0.000 1.166 212 T CA -0.491 61.645 62.100 0.060 0.000 1.007 212 T CB 1.000 69.925 68.868 0.095 0.000 1.219 212 T HN 0.498 nan 8.240 nan 0.000 0.506 213 L N 1.789 123.067 121.223 0.091 0.000 2.312 213 L HA 0.488 4.828 4.340 -0.001 0.000 0.281 213 L C 0.488 177.409 176.870 0.083 0.000 1.070 213 L CA -0.742 54.148 54.840 0.083 0.000 0.805 213 L CB 0.830 42.937 42.059 0.080 0.000 1.174 213 L HN 0.409 nan 8.230 nan 0.000 0.434 214 K N 2.064 122.510 120.400 0.077 0.000 2.322 214 K HA 0.112 4.432 4.320 -0.001 0.000 0.283 214 K C 1.132 177.781 176.600 0.082 0.000 1.042 214 K CA -0.423 55.908 56.287 0.074 0.000 0.958 214 K CB 1.053 33.595 32.500 0.070 0.000 0.984 214 K HN 0.514 nan 8.250 nan 0.000 0.473 215 I N 3.413 124.024 120.570 0.069 0.000 2.300 215 I HA -0.304 3.866 4.170 -0.001 0.000 0.252 215 I C 1.755 177.988 176.117 0.192 0.000 1.119 215 I CA 1.657 63.023 61.300 0.110 0.000 1.384 215 I CB -0.773 37.273 38.000 0.077 0.000 1.062 215 I HN 0.776 nan 8.210 nan 0.000 0.426 216 A N -0.111 122.817 122.820 0.180 0.000 1.968 216 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 216 A C 1.867 179.585 177.584 0.223 0.000 1.169 216 A CA 1.513 53.699 52.037 0.249 0.000 0.638 216 A CB -0.438 18.674 19.000 0.187 0.000 0.812 216 A HN 0.400 nan 8.150 nan 0.000 0.446 217 D N -0.190 120.301 120.400 0.151 0.000 2.144 217 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 217 D C 1.676 178.048 176.300 0.121 0.000 0.984 217 D CA 1.008 55.080 54.000 0.119 0.000 0.834 217 D CB -0.293 40.560 40.800 0.089 0.000 0.955 217 D HN 0.527 nan 8.370 nan 0.000 0.465 218 I N -0.275 120.374 120.570 0.132 0.000 2.830 218 I HA -0.171 3.999 4.170 -0.001 0.000 0.263 218 I C 1.642 177.856 176.117 0.162 0.000 1.230 218 I CA 0.408 61.779 61.300 0.119 0.000 1.480 218 I CB 0.097 38.126 38.000 0.047 0.000 1.095 218 I HN -0.179 nan 8.210 nan 0.000 0.455 219 F N -0.005 119.945 119.950 -0.000 0.000 2.317 219 F HA -0.011 4.516 4.527 -0.001 0.000 0.293 219 F C 1.994 177.757 175.800 -0.060 0.000 1.085 219 F CA 1.230 59.181 58.000 -0.082 0.000 1.390 219 F CB -0.199 38.673 39.000 -0.214 0.000 1.077 219 F HN -0.173 nan 8.300 nan 0.000 0.517 220 V N 0.194 120.108 119.914 -0.000 0.000 2.488 220 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 220 V C 2.253 178.293 176.094 -0.089 0.000 1.046 220 V CA 1.884 64.135 62.300 -0.081 0.000 1.053 220 V CB -0.767 31.070 31.823 0.023 0.000 0.679 220 V HN 0.362 nan 8.190 nan 0.000 0.458 221 Q N -0.342 119.448 119.800 -0.017 0.000 2.500 221 Q HA -0.176 4.163 4.340 -0.001 0.000 0.213 221 Q C 1.738 177.703 176.000 -0.059 0.000 0.974 221 Q CA 1.255 57.057 55.803 -0.000 0.000 0.918 221 Q CB 0.180 28.972 28.738 0.090 0.000 0.980 221 Q HN 0.744 nan 8.270 nan 0.000 0.505 222 E N -1.040 119.089 120.200 -0.117 0.000 2.453 222 E HA 0.124 4.473 4.350 -0.001 0.000 0.211 222 E C -0.050 176.397 176.600 -0.256 0.000 0.897 222 E CA 0.159 56.460 56.400 -0.165 0.000 1.063 222 E CB 0.898 30.545 29.700 -0.089 0.000 1.080 222 E HN -0.038 nan 8.360 nan 0.000 0.512 223 K N 1.187 121.352 120.400 -0.392 0.000 3.481 223 K HA 0.174 4.493 4.320 -0.001 0.000 0.166 223 K C 0.004 176.370 176.600 -0.390 0.000 1.032 223 K CA -0.223 55.806 56.287 -0.430 0.000 0.776 223 K CB 1.388 33.523 32.500 -0.608 0.000 0.797 223 K HN 0.140 nan 8.250 nan 0.000 0.516 224 G N 0.000 108.660 108.800 -0.233 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925