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 1h4l_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKYEKLEKIX XXXYGTVFKA KNRETHEIVA LKRVRLDXXX XGVPSSALRE DATA SEQUENCE ICLLKELKHK NIVRLHDVLH SDKKLTLVFE FCDQDLKKYF DSCNGDLDPE DATA SEQUENCE IVKSFLFQLL KGLGFCHSRN VLHRDLKPQN LLINRNGELK LADFGLARAF DATA SEQUENCE GIPVRCYSAE VVTLWYRPPD VLFGAKLYST SIDMWSAGCI FAELANAARP DATA SEQUENCE LFPGNDVDDQ LKRIFRLLGT PTEEQWPSMT KLPDYKPYPM YPATTSLVNV DATA SEQUENCE VPKLNATGRD LLQNLLKCNP VQRISAEEAL QHPYFS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.008 176.000 0.014 0.000 1.003 2 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 2 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 3 K N 0.955 121.290 120.400 -0.108 0.000 2.773 3 K HA 0.116 4.438 4.320 0.003 0.000 0.222 3 K C -1.047 175.175 176.600 -0.630 0.000 0.985 3 K CA 0.515 56.595 56.287 -0.344 0.000 1.126 3 K CB -0.137 32.108 32.500 -0.424 0.000 0.919 3 K HN 0.152 nan 8.250 nan 0.000 0.487 4 Y N -0.216 120.070 120.300 -0.024 0.000 2.570 4 Y HA 0.259 4.811 4.550 0.003 0.000 0.345 4 Y C -0.228 175.653 175.900 -0.031 0.000 1.014 4 Y CA -1.324 56.763 58.100 -0.022 0.000 1.063 4 Y CB 1.656 40.108 38.460 -0.013 0.000 1.272 4 Y HN -0.061 nan 8.280 nan 0.000 0.477 5 E N 2.284 122.566 120.200 0.136 0.000 2.207 5 E HA 0.283 4.635 4.350 0.003 0.000 0.250 5 E C -1.281 175.347 176.600 0.046 0.000 0.890 5 E CA -0.661 55.772 56.400 0.055 0.000 0.749 5 E CB 0.600 30.317 29.700 0.028 0.000 1.193 5 E HN 0.519 nan 8.360 nan 0.000 0.423 6 K N 3.516 123.911 120.400 -0.008 0.000 2.414 6 K HA 0.189 4.510 4.320 0.003 0.000 0.272 6 K C 0.067 176.669 176.600 0.005 0.000 0.993 6 K CA 0.411 56.667 56.287 -0.051 0.000 0.964 6 K CB 0.701 33.062 32.500 -0.232 0.000 0.925 6 K HN 0.461 nan 8.250 nan 0.000 0.487 7 L N 0.446 121.709 121.223 0.065 0.000 2.816 7 L HA 0.245 4.587 4.340 0.003 0.000 0.245 7 L C -0.248 176.707 176.870 0.141 0.000 1.687 7 L CA -1.172 53.714 54.840 0.077 0.000 1.762 7 L CB 0.149 42.239 42.059 0.051 0.000 2.007 7 L HN 0.625 nan 8.230 nan 0.000 0.558 8 E N 1.661 121.934 120.200 0.121 0.000 2.608 8 E HA 0.012 4.364 4.350 0.003 0.000 0.259 8 E C -0.953 175.771 176.600 0.208 0.000 0.951 8 E CA -0.105 56.378 56.400 0.138 0.000 0.945 8 E CB -0.152 29.610 29.700 0.104 0.000 0.916 8 E HN 0.380 nan 8.360 nan 0.000 0.477 9 K N 4.361 124.887 120.400 0.211 0.000 2.267 9 K HA 0.310 4.632 4.320 0.003 0.000 0.282 9 K C -0.396 176.194 176.600 -0.017 0.000 1.078 9 K CA -0.542 55.840 56.287 0.159 0.000 0.903 9 K CB 0.519 33.131 32.500 0.186 0.000 1.111 9 K HN 0.457 nan 8.250 nan 0.000 0.475 16 G N 0.310 109.259 108.800 0.248 0.000 2.393 16 G HA2 0.340 4.301 3.960 0.003 0.000 0.268 16 G HA3 0.340 4.301 3.960 0.003 0.000 0.268 16 G C -0.107 174.829 174.900 0.061 0.000 1.472 16 G CA 0.662 45.839 45.100 0.128 0.000 1.059 16 G HN 0.477 nan 8.290 nan 0.000 0.555 17 T N -1.551 113.006 114.554 0.005 0.000 2.902 17 T HA 0.477 4.829 4.350 0.003 0.000 0.283 17 T C -0.172 174.352 174.700 -0.294 0.000 1.009 17 T CA -0.658 61.337 62.100 -0.174 0.000 1.051 17 T CB 1.087 69.782 68.868 -0.287 0.000 0.999 17 T HN 0.313 nan 8.240 nan 0.000 0.474 18 V N 4.974 124.671 119.914 -0.361 0.000 2.539 18 V HA 0.601 4.723 4.120 0.003 0.000 0.292 18 V C -0.630 175.174 176.094 -0.482 0.000 1.045 18 V CA -0.541 61.605 62.300 -0.257 0.000 0.945 18 V CB 0.717 32.476 31.823 -0.107 0.000 0.993 18 V HN 0.822 nan 8.190 nan 0.000 0.464 19 F N 2.022 122.026 119.950 0.090 0.000 2.588 19 F HA 0.587 5.115 4.527 0.002 0.000 0.314 19 F C 0.089 175.975 175.800 0.143 0.000 1.069 19 F CA -0.854 57.204 58.000 0.097 0.000 0.931 19 F CB 2.089 41.129 39.000 0.065 0.000 1.260 19 F HN 0.325 nan 8.300 nan 0.000 0.465 20 K N 1.452 122.067 120.400 0.357 0.000 2.095 20 K HA 0.917 5.238 4.320 0.003 0.000 0.252 20 K C -1.163 175.526 176.600 0.149 0.000 0.977 20 K CA -0.395 56.044 56.287 0.255 0.000 0.900 20 K CB 1.613 34.211 32.500 0.162 0.000 1.060 20 K HN 0.851 nan 8.250 nan 0.000 0.449 21 A N 2.243 125.101 122.820 0.063 0.000 2.544 21 A HA 0.428 4.749 4.320 0.003 0.000 0.291 21 A C -1.824 175.801 177.584 0.068 0.000 1.055 21 A CA -0.941 51.144 52.037 0.079 0.000 0.651 21 A CB 1.184 20.266 19.000 0.137 0.000 1.296 21 A HN 0.651 nan 8.150 nan 0.000 0.431 22 K N 0.453 120.908 120.400 0.092 0.000 2.270 22 K HA 0.293 4.615 4.320 0.003 0.000 0.255 22 K C 0.251 176.905 176.600 0.091 0.000 0.936 22 K CA -0.896 55.431 56.287 0.068 0.000 0.809 22 K CB 1.719 34.240 32.500 0.036 0.000 1.131 22 K HN 0.643 nan 8.250 nan 0.000 0.427 23 N N 2.414 121.135 118.700 0.034 0.000 2.513 23 N HA -0.181 4.561 4.740 0.003 0.000 0.187 23 N C 1.000 176.395 175.510 -0.191 0.000 1.056 23 N CA 1.180 54.151 53.050 -0.133 0.000 0.907 23 N CB -0.020 38.372 38.487 -0.159 0.000 0.954 23 N HN 0.776 nan 8.380 nan 0.000 0.445 24 R N -1.043 119.415 120.500 -0.070 0.000 3.793 24 R HA -0.344 3.997 4.340 0.003 0.000 0.318 24 R C 1.284 177.549 176.300 -0.057 0.000 0.729 24 R CA 2.175 58.243 56.100 -0.054 0.000 1.731 24 R CB -1.553 28.700 30.300 -0.078 0.000 1.879 24 R HN 0.490 nan 8.270 nan 0.000 0.498 25 E N -0.848 119.287 120.200 -0.109 0.000 2.075 25 E HA -0.039 4.313 4.350 0.003 0.000 0.190 25 E C 1.289 177.858 176.600 -0.051 0.000 0.969 25 E CA 1.426 57.774 56.400 -0.087 0.000 0.815 25 E CB 0.214 29.835 29.700 -0.131 0.000 0.776 25 E HN 0.589 nan 8.360 nan 0.000 0.457 26 T N -1.695 112.802 114.554 -0.094 0.000 3.054 26 T HA 0.025 4.377 4.350 0.003 0.000 0.255 26 T C 0.867 175.414 174.700 -0.255 0.000 1.035 26 T CA 0.443 62.473 62.100 -0.117 0.000 0.941 26 T CB -0.098 68.659 68.868 -0.185 0.000 1.026 26 T HN 0.510 nan 8.240 nan 0.000 0.533 27 H N -0.355 118.682 119.070 -0.055 0.000 3.612 27 H HA -0.205 4.352 4.556 0.003 0.000 0.212 27 H C -0.207 175.105 175.328 -0.026 0.000 1.041 27 H CA 1.330 57.355 56.048 -0.038 0.000 1.205 27 H CB -1.995 27.747 29.762 -0.032 0.000 1.159 27 H HN 0.694 nan 8.280 nan 0.000 0.323 28 E N 1.160 121.156 120.200 -0.341 0.000 2.373 28 E HA 0.461 4.813 4.350 0.003 0.000 0.267 28 E C 0.259 176.835 176.600 -0.039 0.000 1.032 28 E CA -0.306 55.967 56.400 -0.212 0.000 0.889 28 E CB 0.622 30.183 29.700 -0.232 0.000 0.984 28 E HN 0.396 nan 8.360 nan 0.000 0.425 29 I N 5.430 125.995 120.570 -0.008 0.000 2.342 29 I HA 0.155 4.326 4.170 0.003 0.000 0.291 29 I C 0.464 176.637 176.117 0.093 0.000 1.010 29 I CA -0.508 60.782 61.300 -0.016 0.000 1.308 29 I CB 1.031 38.926 38.000 -0.175 0.000 1.400 29 I HN 0.386 nan 8.210 nan 0.000 0.488 30 V N 3.419 123.428 119.914 0.158 0.000 3.344 30 V HA 0.995 5.116 4.120 0.003 0.000 0.301 30 V C -0.390 175.917 176.094 0.354 0.000 1.286 30 V CA -0.744 61.735 62.300 0.298 0.000 1.028 30 V CB 1.692 33.679 31.823 0.273 0.000 1.223 30 V HN 0.745 nan 8.190 nan 0.000 0.478 31 A N 0.545 123.570 122.820 0.342 0.000 2.427 31 A HA 0.844 5.166 4.320 0.003 0.000 0.298 31 A C -1.166 176.564 177.584 0.243 0.000 1.036 31 A CA -0.582 51.657 52.037 0.338 0.000 0.701 31 A CB 1.231 20.417 19.000 0.311 0.000 1.250 31 A HN 0.905 nan 8.150 nan 0.000 0.412 32 L N 2.268 123.623 121.223 0.221 0.000 2.329 32 L HA 0.503 4.845 4.340 0.003 0.000 0.279 32 L C 1.207 178.214 176.870 0.229 0.000 1.014 32 L CA -0.529 54.412 54.840 0.168 0.000 0.814 32 L CB 2.095 44.220 42.059 0.111 0.000 1.257 32 L HN 1.029 nan 8.230 nan 0.000 0.424 33 K N 2.023 122.537 120.400 0.189 0.000 2.244 33 K HA 0.221 4.543 4.320 0.003 0.000 0.200 33 K C -0.206 176.478 176.600 0.141 0.000 1.052 33 K CA -0.088 56.302 56.287 0.172 0.000 0.980 33 K CB 0.416 33.037 32.500 0.201 0.000 0.838 33 K HN 0.482 nan 8.250 nan 0.000 0.481 34 R N 0.846 121.411 120.500 0.108 0.000 1.972 34 R HA -0.118 4.224 4.340 0.003 0.000 0.357 34 R C -1.317 175.035 176.300 0.087 0.000 1.200 34 R CA 0.274 56.439 56.100 0.108 0.000 1.089 34 R CB -1.818 28.607 30.300 0.209 0.000 3.139 34 R HN 0.040 nan 8.270 nan 0.000 0.492 35 V N 4.540 124.473 119.914 0.032 0.000 2.435 35 V HA 0.333 4.455 4.120 0.003 0.000 0.290 35 V C 0.903 177.030 176.094 0.054 0.000 1.030 35 V CA -0.884 61.438 62.300 0.036 0.000 0.881 35 V CB 1.808 33.586 31.823 -0.075 0.000 0.983 35 V HN 0.378 nan 8.190 nan 0.000 0.445 36 R N 3.985 124.532 120.500 0.078 0.000 2.442 36 R HA 0.295 4.637 4.340 0.003 0.000 0.291 36 R C 0.216 176.549 176.300 0.055 0.000 1.069 36 R CA -0.091 56.049 56.100 0.067 0.000 1.022 36 R CB 0.536 30.877 30.300 0.069 0.000 0.976 36 R HN 0.641 nan 8.270 nan 0.000 0.443 37 L N 3.011 124.262 121.223 0.047 0.000 2.783 37 L HA 0.120 4.461 4.340 0.003 0.000 0.236 37 L C 0.190 177.081 176.870 0.035 0.000 1.225 37 L CA 0.046 54.905 54.840 0.033 0.000 1.026 37 L CB -0.346 41.728 42.059 0.026 0.000 1.314 37 L HN 0.654 nan 8.230 nan 0.000 0.489 44 V N 2.207 122.165 119.914 0.074 0.000 2.277 44 V HA -0.177 3.945 4.120 0.003 0.000 0.253 44 V C 0.456 176.673 176.094 0.204 0.000 1.067 44 V CA 3.056 65.442 62.300 0.143 0.000 1.047 44 V CB -1.088 30.821 31.823 0.144 0.000 0.649 44 V HN 0.281 nan 8.190 nan 0.000 0.447 45 P HA -0.152 nan 4.420 nan 0.000 0.214 45 P C 2.162 179.500 177.300 0.063 0.000 1.163 45 P CA 2.252 65.392 63.100 0.066 0.000 0.883 45 P CB -0.255 31.460 31.700 0.026 0.000 0.788 46 S N -1.246 114.491 115.700 0.063 0.000 2.400 46 S HA -0.183 4.289 4.470 0.003 0.000 0.232 46 S C 2.231 176.884 174.600 0.088 0.000 1.025 46 S CA 1.724 59.957 58.200 0.055 0.000 0.993 46 S CB -1.558 61.669 63.200 0.046 0.000 0.808 46 S HN 0.103 nan 8.310 nan 0.000 0.478 47 S N 1.919 117.705 115.700 0.143 0.000 2.355 47 S HA 0.076 4.548 4.470 0.003 0.000 0.222 47 S C 2.180 176.954 174.600 0.289 0.000 1.031 47 S CA 1.149 59.470 58.200 0.201 0.000 0.993 47 S CB -0.979 62.338 63.200 0.195 0.000 0.859 47 S HN 0.800 nan 8.310 nan 0.000 0.453 48 A N 1.687 124.692 122.820 0.310 0.000 1.908 48 A HA 0.020 4.342 4.320 0.003 0.000 0.218 48 A C 2.217 179.773 177.584 -0.046 0.000 1.181 48 A CA 1.558 53.556 52.037 -0.064 0.000 0.627 48 A CB -0.921 17.863 19.000 -0.361 0.000 0.818 48 A HN 0.591 nan 8.150 nan 0.000 0.445 49 L N -1.354 119.860 121.223 -0.014 0.000 2.191 49 L HA -0.153 4.189 4.340 0.003 0.000 0.212 49 L C 2.760 179.633 176.870 0.005 0.000 1.103 49 L CA 1.507 56.332 54.840 -0.024 0.000 0.769 49 L CB -0.429 41.617 42.059 -0.022 0.000 0.908 49 L HN 0.471 nan 8.230 nan 0.000 0.438 50 R N 0.425 120.952 120.500 0.046 0.000 2.062 50 R HA -0.187 4.155 4.340 0.003 0.000 0.229 50 R C 2.248 178.590 176.300 0.070 0.000 1.128 50 R CA 1.459 57.594 56.100 0.058 0.000 0.960 50 R CB -0.068 30.278 30.300 0.078 0.000 0.855 50 R HN 0.301 nan 8.270 nan 0.000 0.432 51 E N 0.509 120.777 120.200 0.112 0.000 2.049 51 E HA -0.246 4.105 4.350 0.003 0.000 0.198 51 E C 1.939 178.566 176.600 0.045 0.000 1.007 51 E CA 1.957 58.444 56.400 0.147 0.000 0.809 51 E CB -0.158 29.682 29.700 0.233 0.000 0.749 51 E HN 0.392 nan 8.360 nan 0.000 0.450 52 I N 0.524 121.085 120.570 -0.015 0.000 2.118 52 I HA -0.408 3.764 4.170 0.003 0.000 0.241 52 I C 2.738 178.819 176.117 -0.060 0.000 1.070 52 I CA 1.138 62.393 61.300 -0.075 0.000 1.327 52 I CB -0.438 37.502 38.000 -0.099 0.000 1.034 52 I HN 0.374 nan 8.210 nan 0.000 0.405 53 C N 0.633 119.913 119.300 -0.033 0.000 2.398 53 C HA -0.179 4.282 4.460 0.003 0.000 0.276 53 C C 2.768 177.740 174.990 -0.030 0.000 1.222 53 C CA 0.908 59.911 59.018 -0.026 0.000 1.746 53 C CB -1.018 26.717 27.740 -0.008 0.000 2.039 53 C HN 0.431 nan 8.230 nan 0.000 0.470 54 L N -0.569 120.642 121.223 -0.021 0.000 2.005 54 L HA -0.118 4.224 4.340 0.003 0.000 0.207 54 L C 2.552 179.350 176.870 -0.121 0.000 1.072 54 L CA 0.873 55.689 54.840 -0.039 0.000 0.744 54 L CB -0.833 41.238 42.059 0.020 0.000 0.895 54 L HN 0.233 nan 8.230 nan 0.000 0.433 55 L N 0.429 121.548 121.223 -0.174 0.000 2.013 55 L HA -0.247 4.095 4.340 0.003 0.000 0.212 55 L C 2.504 179.298 176.870 -0.127 0.000 1.073 55 L CA 1.776 56.482 54.840 -0.224 0.000 0.753 55 L CB -0.866 41.099 42.059 -0.156 0.000 0.890 55 L HN 0.179 nan 8.230 nan 0.000 0.432 56 K N -0.624 119.721 120.400 -0.092 0.000 2.286 56 K HA -0.172 4.150 4.320 0.003 0.000 0.203 56 K C 1.004 177.584 176.600 -0.033 0.000 1.045 56 K CA 1.144 57.395 56.287 -0.061 0.000 0.935 56 K CB 0.006 32.475 32.500 -0.052 0.000 0.737 56 K HN 0.317 nan 8.250 nan 0.000 0.460 57 E N -0.027 120.155 120.200 -0.030 0.000 2.548 57 E HA 0.125 4.476 4.350 0.003 0.000 0.206 57 E C -0.244 176.392 176.600 0.060 0.000 1.005 57 E CA 0.154 56.558 56.400 0.007 0.000 0.951 57 E CB 0.579 30.273 29.700 -0.009 0.000 1.035 57 E HN 0.213 nan 8.360 nan 0.000 0.470 58 L N 1.452 122.700 121.223 0.043 0.000 2.495 58 L HA 0.367 4.709 4.340 0.003 0.000 0.248 58 L C -0.208 176.716 176.870 0.089 0.000 1.229 58 L CA -0.245 54.695 54.840 0.166 0.000 0.942 58 L CB 0.692 42.738 42.059 -0.022 0.000 1.242 58 L HN -0.330 nan 8.230 nan 0.000 0.484 59 K N 2.515 122.968 120.400 0.090 0.000 2.316 59 K HA 0.511 4.833 4.320 0.003 0.000 0.267 59 K C -0.958 175.517 176.600 -0.209 0.000 1.025 59 K CA -0.599 55.662 56.287 -0.044 0.000 0.896 59 K CB 1.550 34.039 32.500 -0.018 0.000 1.124 59 K HN 0.302 nan 8.250 nan 0.000 0.451 60 H N 2.721 121.575 119.070 -0.359 0.000 3.086 60 H HA 0.023 4.580 4.556 0.003 0.000 0.353 60 H C 0.246 175.423 175.328 -0.251 0.000 1.134 60 H CA -0.535 55.224 56.048 -0.481 0.000 1.248 60 H CB 1.462 30.668 29.762 -0.928 0.000 1.878 60 H HN 0.600 nan 8.280 nan 0.000 0.527 61 K N 2.325 122.562 120.400 -0.273 0.000 2.293 61 K HA -0.131 4.191 4.320 0.003 0.000 0.204 61 K C 0.083 176.725 176.600 0.069 0.000 1.045 61 K CA 1.748 57.977 56.287 -0.096 0.000 0.933 61 K CB 0.145 32.550 32.500 -0.158 0.000 0.736 61 K HN 0.257 nan 8.250 nan 0.000 0.463 62 N N 0.480 119.391 118.700 0.352 0.000 2.251 62 N HA 0.213 4.954 4.740 0.003 0.000 0.217 62 N C -0.611 174.921 175.510 0.037 0.000 1.124 62 N CA 0.189 53.328 53.050 0.149 0.000 0.843 62 N CB 0.616 39.165 38.487 0.104 0.000 1.024 62 N HN 0.230 nan 8.380 nan 0.000 0.501 63 I N 0.809 121.414 120.570 0.059 0.000 2.478 63 I HA 0.135 4.307 4.170 0.003 0.000 0.287 63 I C 0.120 176.258 176.117 0.035 0.000 1.042 63 I CA -0.875 60.460 61.300 0.059 0.000 1.067 63 I CB 2.851 40.875 38.000 0.041 0.000 1.233 63 I HN -0.277 nan 8.210 nan 0.000 0.431 64 V N 7.328 127.270 119.914 0.047 0.000 2.790 64 V HA -0.061 4.060 4.120 0.003 0.000 0.304 64 V C 0.527 176.650 176.094 0.049 0.000 1.142 64 V CA 0.665 62.975 62.300 0.017 0.000 1.282 64 V CB 0.643 32.434 31.823 -0.053 0.000 0.877 64 V HN 0.804 nan 8.190 nan 0.000 0.504 65 R N 4.383 124.895 120.500 0.020 0.000 2.457 65 R HA 0.570 4.912 4.340 0.003 0.000 0.284 65 R C -0.844 175.420 176.300 -0.060 0.000 1.024 65 R CA -0.824 55.247 56.100 -0.049 0.000 1.025 65 R CB 1.147 31.373 30.300 -0.123 0.000 1.063 65 R HN 0.695 nan 8.270 nan 0.000 0.493 66 L N 4.268 125.395 121.223 -0.160 0.000 2.313 66 L HA 0.290 4.632 4.340 0.003 0.000 0.273 66 L C -0.018 176.692 176.870 -0.267 0.000 1.028 66 L CA 0.127 54.755 54.840 -0.354 0.000 0.871 66 L CB 0.772 42.607 42.059 -0.374 0.000 1.242 66 L HN 0.822 nan 8.230 nan 0.000 0.434 67 H N 1.128 120.140 119.070 -0.097 0.000 2.321 67 H HA 0.051 4.609 4.556 0.003 0.000 0.300 67 H C 0.209 175.496 175.328 -0.067 0.000 1.087 67 H CA 1.486 57.505 56.048 -0.048 0.000 1.319 67 H CB 0.418 30.185 29.762 0.007 0.000 1.379 67 H HN 0.636 nan 8.280 nan 0.000 0.501 68 D N -1.419 118.985 120.400 0.008 0.000 2.825 68 D HA 0.353 4.995 4.640 0.003 0.000 0.327 68 D C -1.529 174.703 176.300 -0.114 0.000 1.277 68 D CA -0.596 53.389 54.000 -0.024 0.000 0.950 68 D CB 1.960 42.792 40.800 0.053 0.000 1.438 68 D HN -0.147 nan 8.370 nan 0.000 0.526 69 V N 1.249 121.118 119.914 -0.075 0.000 2.697 69 V HA 0.414 4.535 4.120 0.003 0.000 0.300 69 V C -0.748 175.329 176.094 -0.029 0.000 1.115 69 V CA -0.620 61.623 62.300 -0.094 0.000 0.912 69 V CB 1.707 33.464 31.823 -0.111 0.000 1.024 69 V HN 0.410 nan 8.190 nan 0.000 0.431 70 L N 3.883 125.097 121.223 -0.015 0.000 2.346 70 L HA 0.617 4.958 4.340 0.003 0.000 0.274 70 L C -0.269 176.654 176.870 0.089 0.000 1.007 70 L CA -0.652 54.211 54.840 0.039 0.000 0.818 70 L CB 1.990 44.073 42.059 0.041 0.000 1.284 70 L HN 0.742 nan 8.230 nan 0.000 0.424 71 H N 2.469 121.531 119.070 -0.015 0.000 2.697 71 H HA 0.457 5.015 4.556 0.003 0.000 0.270 71 H C -1.118 174.208 175.328 -0.003 0.000 1.188 71 H CA -0.402 55.638 56.048 -0.013 0.000 1.322 71 H CB 1.006 30.760 29.762 -0.013 0.000 1.405 71 H HN 0.702 nan 8.280 nan 0.000 0.502 72 S N 3.034 118.742 115.700 0.014 0.000 2.569 72 S HA 0.196 4.668 4.470 0.003 0.000 0.280 72 S C -0.302 174.282 174.600 -0.026 0.000 1.111 72 S CA -0.831 57.322 58.200 -0.078 0.000 0.887 72 S CB 1.831 65.014 63.200 -0.029 0.000 1.095 72 S HN 0.666 nan 8.310 nan 0.000 0.476 73 D N 1.549 121.917 120.400 -0.054 0.000 2.737 73 D HA -0.155 4.487 4.640 0.003 0.000 0.233 73 D C -0.403 175.913 176.300 0.026 0.000 1.155 73 D CA 1.591 55.583 54.000 -0.013 0.000 0.667 73 D CB -1.424 39.376 40.800 0.001 0.000 1.060 73 D HN 0.889 nan 8.370 nan 0.000 0.427 74 K N -1.866 118.563 120.400 0.049 0.000 3.096 74 K HA -0.265 4.057 4.320 0.003 0.000 0.266 74 K C -0.051 176.622 176.600 0.122 0.000 1.043 74 K CA 1.003 57.365 56.287 0.126 0.000 0.758 74 K CB -1.032 31.515 32.500 0.078 0.000 1.260 74 K HN 0.410 nan 8.250 nan 0.000 0.481 75 K N 0.271 120.762 120.400 0.153 0.000 2.546 75 K HA 0.484 4.806 4.320 0.003 0.000 0.264 75 K C -0.848 175.826 176.600 0.122 0.000 0.937 75 K CA -0.890 55.460 56.287 0.106 0.000 0.833 75 K CB 1.910 34.456 32.500 0.076 0.000 1.378 75 K HN -0.026 nan 8.250 nan 0.000 0.432 76 L N 2.002 123.253 121.223 0.048 0.000 2.287 76 L HA 0.400 4.742 4.340 0.003 0.000 0.287 76 L C -0.616 176.243 176.870 -0.019 0.000 1.022 76 L CA -0.525 54.318 54.840 0.005 0.000 0.814 76 L CB 1.903 43.920 42.059 -0.070 0.000 1.217 76 L HN 0.609 nan 8.230 nan 0.000 0.420 77 T N 4.900 119.443 114.554 -0.019 0.000 2.770 77 T HA 0.441 4.793 4.350 0.003 0.000 0.297 77 T C 0.026 174.664 174.700 -0.102 0.000 0.997 77 T CA -0.449 61.627 62.100 -0.039 0.000 0.949 77 T CB 0.683 69.530 68.868 -0.036 0.000 0.941 77 T HN 0.279 nan 8.240 nan 0.000 0.457 78 L N 3.745 124.888 121.223 -0.132 0.000 2.278 78 L HA 0.404 4.746 4.340 0.003 0.000 0.287 78 L C 0.009 176.723 176.870 -0.260 0.000 1.072 78 L CA -0.909 53.764 54.840 -0.279 0.000 0.819 78 L CB 0.629 42.451 42.059 -0.395 0.000 1.176 78 L HN 0.332 nan 8.230 nan 0.000 0.435 79 V N 4.581 124.328 119.914 -0.280 0.000 2.353 79 V HA 0.252 4.373 4.120 0.003 0.000 0.264 79 V C 0.128 176.124 176.094 -0.163 0.000 1.049 79 V CA -0.039 62.153 62.300 -0.181 0.000 0.896 79 V CB 0.023 31.749 31.823 -0.161 0.000 1.025 79 V HN 0.416 nan 8.190 nan 0.000 0.475 80 F N 2.695 122.633 119.950 -0.021 0.000 2.450 80 F HA 0.452 4.981 4.527 0.003 0.000 0.328 80 F C 1.057 176.841 175.800 -0.027 0.000 1.068 80 F CA -0.800 57.150 58.000 -0.082 0.000 1.007 80 F CB 1.228 40.199 39.000 -0.048 0.000 1.251 80 F HN 0.597 nan 8.300 nan 0.000 0.492 81 E N 0.749 120.999 120.200 0.084 0.000 2.391 81 E HA 0.165 4.517 4.350 0.003 0.000 0.255 81 E C -1.480 175.272 176.600 0.254 0.000 1.187 81 E CA -0.463 56.049 56.400 0.187 0.000 0.941 81 E CB 0.940 30.675 29.700 0.058 0.000 1.010 81 E HN 0.448 nan 8.360 nan 0.000 0.458 82 F N 0.934 120.964 119.950 0.133 0.000 2.443 82 F HA 0.447 4.975 4.527 0.003 0.000 0.335 82 F C -1.193 174.637 175.800 0.050 0.000 1.104 82 F CA -0.792 57.259 58.000 0.085 0.000 1.013 82 F CB 1.211 40.271 39.000 0.100 0.000 1.136 82 F HN 0.519 nan 8.300 nan 0.000 0.470 83 C N 6.191 125.038 119.300 -0.755 0.000 2.455 83 C HA 0.280 4.742 4.460 0.003 0.000 0.320 83 C C 1.210 175.747 174.990 -0.755 0.000 1.226 83 C CA -0.777 57.939 59.018 -0.504 0.000 1.569 83 C CB 1.424 28.973 27.740 -0.319 0.000 2.200 83 C HN 0.872 nan 8.230 nan 0.000 0.491 84 D N 1.028 121.283 120.400 -0.243 0.000 2.116 84 D HA -0.129 4.512 4.640 0.003 0.000 0.193 84 D C 0.713 176.944 176.300 -0.116 0.000 0.998 84 D CA 1.625 55.596 54.000 -0.047 0.000 0.836 84 D CB 0.239 41.096 40.800 0.095 0.000 0.951 84 D HN 0.870 nan 8.370 nan 0.000 0.449 85 Q N 0.336 120.055 119.800 -0.136 0.000 2.702 85 Q HA 0.283 4.625 4.340 0.003 0.000 0.289 85 Q C -2.033 173.881 176.000 -0.143 0.000 0.923 85 Q CA -0.981 54.755 55.803 -0.110 0.000 0.787 85 Q CB 1.375 30.105 28.738 -0.014 0.000 1.476 85 Q HN -0.079 nan 8.270 nan 0.000 0.402 86 D N 0.522 120.837 120.400 -0.142 0.000 2.283 86 D HA 0.161 4.803 4.640 0.003 0.000 0.248 86 D C 0.762 176.948 176.300 -0.190 0.000 1.072 86 D CA -0.776 53.113 54.000 -0.185 0.000 0.929 86 D CB 1.044 41.743 40.800 -0.168 0.000 1.182 86 D HN 0.531 nan 8.370 nan 0.000 0.433 87 L N 0.885 121.918 121.223 -0.316 0.000 2.127 87 L HA -0.138 4.203 4.340 0.003 0.000 0.211 87 L C 1.947 178.554 176.870 -0.437 0.000 1.089 87 L CA 1.872 56.429 54.840 -0.471 0.000 0.757 87 L CB -0.832 40.834 42.059 -0.656 0.000 0.899 87 L HN 0.587 nan 8.230 nan 0.000 0.434 88 K N 0.099 120.355 120.400 -0.241 0.000 2.026 88 K HA -0.226 4.095 4.320 0.003 0.000 0.208 88 K C 2.281 178.907 176.600 0.043 0.000 1.048 88 K CA 1.873 58.127 56.287 -0.055 0.000 0.929 88 K CB -0.285 32.215 32.500 -0.001 0.000 0.713 88 K HN 0.310 nan 8.250 nan 0.000 0.439 89 K N -1.033 119.373 120.400 0.010 0.000 2.097 89 K HA -0.186 4.135 4.320 0.003 0.000 0.205 89 K C 2.123 178.772 176.600 0.081 0.000 1.050 89 K CA 1.373 57.686 56.287 0.044 0.000 0.938 89 K CB -0.307 32.199 32.500 0.011 0.000 0.718 89 K HN 0.240 nan 8.250 nan 0.000 0.442 90 Y N 0.536 120.798 120.300 -0.065 0.000 2.081 90 Y HA -0.276 4.276 4.550 0.003 0.000 0.280 90 Y C 1.680 177.658 175.900 0.129 0.000 1.163 90 Y CA 2.001 60.092 58.100 -0.014 0.000 1.135 90 Y CB -0.411 37.980 38.460 -0.115 0.000 0.970 90 Y HN 0.045 nan 8.280 nan 0.000 0.498 91 F N 0.007 120.130 119.950 0.288 0.000 2.192 91 F HA -0.313 4.215 4.527 0.003 0.000 0.301 91 F C 1.991 177.826 175.800 0.060 0.000 1.079 91 F CA 0.910 59.024 58.000 0.190 0.000 1.303 91 F CB -0.110 38.984 39.000 0.157 0.000 1.024 91 F HN 0.199 nan 8.300 nan 0.000 0.494 92 D N -0.530 120.000 120.400 0.216 0.000 2.213 92 D HA -0.067 4.575 4.640 0.003 0.000 0.205 92 D C 2.217 178.533 176.300 0.027 0.000 0.961 92 D CA 0.670 54.731 54.000 0.102 0.000 0.853 92 D CB -0.144 40.705 40.800 0.082 0.000 0.967 92 D HN 0.040 nan 8.370 nan 0.000 0.496 93 S N 0.584 116.266 115.700 -0.030 0.000 2.414 93 S HA -0.162 4.309 4.470 0.003 0.000 0.225 93 S C 1.617 176.154 174.600 -0.104 0.000 1.041 93 S CA 1.376 59.513 58.200 -0.106 0.000 1.114 93 S CB -0.484 62.569 63.200 -0.245 0.000 1.064 93 S HN 0.532 nan 8.310 nan 0.000 0.420 94 C N 3.090 122.291 119.300 -0.164 0.000 2.757 94 C HA 0.672 5.134 4.460 0.003 0.000 0.303 94 C C 0.043 175.027 174.990 -0.010 0.000 1.745 94 C CA -1.149 57.819 59.018 -0.084 0.000 2.052 94 C CB -0.573 27.118 27.740 -0.083 0.000 1.970 94 C HN 0.778 nan 8.230 nan 0.000 0.586 95 N N -1.280 117.425 118.700 0.009 0.000 2.405 95 N HA 0.379 5.120 4.740 0.003 0.000 0.274 95 N C 0.378 175.885 175.510 -0.006 0.000 1.170 95 N CA 0.165 53.221 53.050 0.010 0.000 0.848 95 N CB 1.003 39.489 38.487 -0.001 0.000 1.629 95 N HN 2.001 nan 8.380 nan 0.000 0.481 96 G N 0.159 108.939 108.800 -0.034 0.000 2.271 96 G HA2 -0.304 3.658 3.960 0.003 0.000 0.277 96 G HA3 -0.304 3.658 3.960 0.003 0.000 0.277 96 G C -0.356 174.511 174.900 -0.054 0.000 1.004 96 G CA 1.609 46.672 45.100 -0.063 0.000 0.679 96 G HN 1.039 nan 8.290 nan 0.000 0.540 97 D N -1.735 118.655 120.400 -0.016 0.000 2.745 97 D HA 0.535 5.177 4.640 0.003 0.000 0.221 97 D C -1.217 175.123 176.300 0.067 0.000 1.237 97 D CA -0.574 53.430 54.000 0.007 0.000 0.781 97 D CB 0.996 41.793 40.800 -0.004 0.000 1.575 97 D HN 0.101 nan 8.370 nan 0.000 0.482 98 L N 2.128 123.402 121.223 0.085 0.000 2.408 98 L HA 0.380 4.722 4.340 0.003 0.000 0.268 98 L C -0.280 176.629 176.870 0.065 0.000 0.986 98 L CA -0.875 54.041 54.840 0.126 0.000 0.820 98 L CB 1.671 43.859 42.059 0.216 0.000 1.303 98 L HN 0.320 nan 8.230 nan 0.000 0.411 99 D N 4.092 124.517 120.400 0.042 0.000 2.586 99 D HA -0.009 4.633 4.640 0.003 0.000 0.234 99 D C -1.619 174.690 176.300 0.014 0.000 1.132 99 D CA -0.932 53.078 54.000 0.016 0.000 0.860 99 D CB 1.237 42.037 40.800 0.000 0.000 1.159 99 D HN 0.283 nan 8.370 nan 0.000 0.490 100 P HA -0.167 nan 4.420 nan 0.000 0.219 100 P C 0.815 178.138 177.300 0.038 0.000 1.144 100 P CA 1.034 64.162 63.100 0.047 0.000 0.806 100 P CB 0.314 32.035 31.700 0.035 0.000 0.771 101 E N -0.921 119.274 120.200 -0.008 0.000 2.112 101 E HA -0.060 4.291 4.350 0.003 0.000 0.190 101 E C 1.839 178.393 176.600 -0.078 0.000 0.979 101 E CA 0.720 57.097 56.400 -0.038 0.000 0.814 101 E CB -0.776 28.895 29.700 -0.049 0.000 0.762 101 E HN 0.187 nan 8.360 nan 0.000 0.460 102 I N -0.446 120.045 120.570 -0.133 0.000 2.252 102 I HA -0.245 3.927 4.170 0.003 0.000 0.245 102 I C 2.051 177.957 176.117 -0.352 0.000 1.102 102 I CA 0.552 61.633 61.300 -0.366 0.000 1.385 102 I CB -0.200 37.565 38.000 -0.391 0.000 1.064 102 I HN 0.009 nan 8.210 nan 0.000 0.414 103 V N 1.060 120.937 119.914 -0.062 0.000 2.282 103 V HA -0.367 3.755 4.120 0.003 0.000 0.249 103 V C 2.548 178.783 176.094 0.235 0.000 1.057 103 V CA 2.067 64.461 62.300 0.156 0.000 1.032 103 V CB -0.680 31.296 31.823 0.254 0.000 0.645 103 V HN 0.409 nan 8.190 nan 0.000 0.447 104 K N -0.362 120.168 120.400 0.217 0.000 2.002 104 K HA -0.192 4.130 4.320 0.003 0.000 0.209 104 K C 2.570 179.358 176.600 0.314 0.000 1.048 104 K CA 1.684 58.156 56.287 0.308 0.000 0.930 104 K CB -0.387 32.170 32.500 0.094 0.000 0.714 104 K HN 0.406 nan 8.250 nan 0.000 0.438 105 S N -0.001 115.774 115.700 0.125 0.000 2.359 105 S HA -0.174 4.298 4.470 0.003 0.000 0.223 105 S C 1.880 176.676 174.600 0.327 0.000 1.039 105 S CA 1.392 59.680 58.200 0.146 0.000 1.042 105 S CB -0.400 62.788 63.200 -0.020 0.000 0.915 105 S HN 0.283 nan 8.310 nan 0.000 0.439 106 F N 1.264 121.269 119.950 0.091 0.000 2.095 106 F HA -0.011 4.518 4.527 0.003 0.000 0.298 106 F C 2.241 178.063 175.800 0.036 0.000 1.104 106 F CA 0.697 58.708 58.000 0.019 0.000 1.232 106 F CB -1.516 37.459 39.000 -0.042 0.000 0.987 106 F HN 0.270 nan 8.300 nan 0.000 0.475 107 L N -0.717 120.677 121.223 0.284 0.000 2.046 107 L HA -0.207 4.135 4.340 0.003 0.000 0.208 107 L C 2.312 179.286 176.870 0.173 0.000 1.077 107 L CA 1.412 56.324 54.840 0.120 0.000 0.747 107 L CB -1.150 40.844 42.059 -0.108 0.000 0.896 107 L HN 0.067 nan 8.230 nan 0.000 0.432 108 F N 0.317 120.359 119.950 0.153 0.000 2.046 108 F HA -0.309 4.220 4.527 0.003 0.000 0.297 108 F C 2.541 178.285 175.800 -0.094 0.000 1.123 108 F CA 2.250 60.186 58.000 -0.106 0.000 1.199 108 F CB -0.483 38.454 39.000 -0.105 0.000 0.972 108 F HN 0.194 nan 8.300 nan 0.000 0.474 109 Q N -0.237 119.615 119.800 0.087 0.000 2.096 109 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 109 Q C 2.164 178.086 176.000 -0.130 0.000 0.982 109 Q CA 1.773 57.564 55.803 -0.021 0.000 0.850 109 Q CB -0.540 28.263 28.738 0.108 0.000 0.901 109 Q HN 0.514 nan 8.270 nan 0.000 0.422 110 L N 0.691 121.850 121.223 -0.105 0.000 1.976 110 L HA -0.179 4.162 4.340 0.003 0.000 0.209 110 L C 2.005 178.755 176.870 -0.200 0.000 1.071 110 L CA 1.668 56.413 54.840 -0.158 0.000 0.746 110 L CB -0.558 41.419 42.059 -0.136 0.000 0.890 110 L HN 0.192 nan 8.230 nan 0.000 0.432 111 L N -0.519 120.582 121.223 -0.202 0.000 2.187 111 L HA -0.260 4.082 4.340 0.003 0.000 0.213 111 L C 2.654 179.344 176.870 -0.299 0.000 1.100 111 L CA 1.679 56.384 54.840 -0.226 0.000 0.765 111 L CB -0.526 41.407 42.059 -0.209 0.000 0.904 111 L HN 0.406 nan 8.230 nan 0.000 0.437 112 K N -0.100 120.060 120.400 -0.399 0.000 2.021 112 K HA -0.069 4.253 4.320 0.003 0.000 0.205 112 K C 2.061 178.474 176.600 -0.311 0.000 1.047 112 K CA 1.069 57.137 56.287 -0.364 0.000 0.943 112 K CB -0.243 31.998 32.500 -0.432 0.000 0.725 112 K HN 0.258 nan 8.250 nan 0.000 0.439 113 G N 1.283 109.888 108.800 -0.326 0.000 2.448 113 G HA2 -0.228 3.734 3.960 0.003 0.000 0.219 113 G HA3 -0.228 3.734 3.960 0.003 0.000 0.219 113 G C 1.336 176.080 174.900 -0.260 0.000 1.127 113 G CA 0.669 45.519 45.100 -0.417 0.000 0.766 113 G HN 0.253 nan 8.290 nan 0.000 0.552 114 L N 1.167 122.236 121.223 -0.257 0.000 2.127 114 L HA 0.309 4.650 4.340 0.003 0.000 0.203 114 L C 2.784 179.415 176.870 -0.398 0.000 1.080 114 L CA 1.888 56.533 54.840 -0.325 0.000 0.768 114 L CB -0.894 40.977 42.059 -0.313 0.000 0.924 114 L HN 0.132 nan 8.230 nan 0.000 0.444 115 G N -1.086 107.574 108.800 -0.233 0.000 2.450 115 G HA2 -0.356 3.606 3.960 0.003 0.000 0.220 115 G HA3 -0.356 3.606 3.960 0.003 0.000 0.220 115 G C 1.573 176.442 174.900 -0.051 0.000 1.130 115 G CA 0.917 45.951 45.100 -0.110 0.000 0.760 115 G HN 0.440 nan 8.290 nan 0.000 0.557 116 F N 1.130 120.948 119.950 -0.220 0.000 2.113 116 F HA -0.089 4.440 4.527 0.003 0.000 0.297 116 F C 2.741 178.498 175.800 -0.071 0.000 1.103 116 F CA 1.264 59.172 58.000 -0.153 0.000 1.248 116 F CB -0.528 38.280 39.000 -0.320 0.000 0.999 116 F HN 0.190 nan 8.300 nan 0.000 0.475 117 C N 0.322 119.585 119.300 -0.062 0.000 2.413 117 C HA -0.220 4.241 4.460 0.003 0.000 0.276 117 C C 2.766 177.780 174.990 0.039 0.000 1.236 117 C CA 1.297 60.306 59.018 -0.015 0.000 1.735 117 C CB -1.563 26.248 27.740 0.119 0.000 2.031 117 C HN 0.527 nan 8.230 nan 0.000 0.474 118 H N 1.310 120.407 119.070 0.045 0.000 2.353 118 H HA -0.095 4.462 4.556 0.003 0.000 0.300 118 H C 2.564 177.912 175.328 0.033 0.000 1.090 118 H CA 2.081 58.202 56.048 0.121 0.000 1.327 118 H CB -1.037 28.784 29.762 0.099 0.000 1.383 118 H HN 0.623 nan 8.280 nan 0.000 0.508 119 S N 0.881 116.593 115.700 0.020 0.000 2.399 119 S HA -0.101 4.371 4.470 0.003 0.000 0.231 119 S C 1.793 176.269 174.600 -0.207 0.000 1.022 119 S CA 0.745 58.891 58.200 -0.091 0.000 0.983 119 S CB 0.003 63.118 63.200 -0.140 0.000 0.803 119 S HN 0.228 nan 8.310 nan 0.000 0.480 120 R N 1.737 122.034 120.500 -0.339 0.000 2.335 120 R HA 0.254 4.596 4.340 0.003 0.000 0.223 120 R C -0.006 176.159 176.300 -0.225 0.000 0.940 120 R CA 0.032 55.936 56.100 -0.327 0.000 1.086 120 R CB -1.056 28.968 30.300 -0.461 0.000 1.073 120 R HN 0.554 nan 8.270 nan 0.000 0.504 121 N N 0.244 118.819 118.700 -0.209 0.000 2.816 121 N HA -0.144 4.597 4.740 0.003 0.000 0.247 121 N C -1.293 174.101 175.510 -0.194 0.000 1.100 121 N CA 0.536 53.272 53.050 -0.524 0.000 0.687 121 N CB -0.714 37.352 38.487 -0.703 0.000 1.003 121 N HN -0.073 nan 8.380 nan 0.000 0.554 122 V N 1.593 121.661 119.914 0.257 0.000 2.638 122 V HA 0.518 4.640 4.120 0.003 0.000 0.306 122 V C 0.299 176.674 176.094 0.468 0.000 1.052 122 V CA -0.641 61.866 62.300 0.346 0.000 0.885 122 V CB 2.403 34.371 31.823 0.241 0.000 0.999 122 V HN 0.093 nan 8.190 nan 0.000 0.424 123 L N 3.829 125.263 121.223 0.351 0.000 2.295 123 L HA 0.508 4.850 4.340 0.003 0.000 0.285 123 L C 1.268 178.230 176.870 0.153 0.000 1.035 123 L CA -0.616 54.357 54.840 0.222 0.000 0.806 123 L CB 1.262 43.349 42.059 0.048 0.000 1.214 123 L HN 0.756 nan 8.230 nan 0.000 0.426 124 H N 4.290 123.369 119.070 0.015 0.000 2.355 124 H HA 0.051 4.609 4.556 0.003 0.000 0.303 124 H C 0.629 175.861 175.328 -0.160 0.000 1.061 124 H CA 1.072 57.014 56.048 -0.177 0.000 1.368 124 H CB 0.558 30.130 29.762 -0.316 0.000 1.412 124 H HN 0.600 nan 8.280 nan 0.000 0.523 125 R N 0.212 120.731 120.500 0.031 0.000 3.875 125 R HA -0.188 4.153 4.340 0.003 0.000 0.321 125 R C -0.702 175.581 176.300 -0.028 0.000 1.196 125 R CA 1.029 57.096 56.100 -0.054 0.000 0.868 125 R CB -1.598 28.637 30.300 -0.107 0.000 1.333 125 R HN 0.337 nan 8.270 nan 0.000 0.522 126 D N -0.049 120.422 120.400 0.119 0.000 3.216 126 D HA 0.144 4.786 4.640 0.003 0.000 0.348 126 D C -1.279 175.060 176.300 0.065 0.000 1.407 126 D CA -0.391 53.638 54.000 0.049 0.000 0.744 126 D CB 0.354 41.106 40.800 -0.080 0.000 1.264 126 D HN -0.022 nan 8.370 nan 0.000 0.543 127 L N 2.348 123.551 121.223 -0.034 0.000 2.325 127 L HA 0.404 4.746 4.340 0.003 0.000 0.284 127 L C 0.093 176.743 176.870 -0.367 0.000 1.089 127 L CA 0.485 55.178 54.840 -0.244 0.000 0.836 127 L CB 0.142 42.073 42.059 -0.213 0.000 1.184 127 L HN 0.164 nan 8.230 nan 0.000 0.444 128 K N 2.932 123.038 120.400 -0.490 0.000 2.556 128 K HA 0.553 4.875 4.320 0.003 0.000 0.274 128 K C -2.686 173.621 176.600 -0.488 0.000 0.966 128 K CA -1.711 54.072 56.287 -0.840 0.000 0.865 128 K CB 0.981 32.976 32.500 -0.842 0.000 1.444 128 K HN -0.083 nan 8.250 nan 0.000 0.433 129 P HA -0.287 nan 4.420 nan 0.000 0.217 129 P C 0.877 178.029 177.300 -0.247 0.000 1.151 129 P CA 1.538 64.487 63.100 -0.252 0.000 0.849 129 P CB 0.097 31.750 31.700 -0.080 0.000 0.787 130 Q N -0.750 118.933 119.800 -0.195 0.000 2.291 130 Q HA -0.117 4.225 4.340 0.003 0.000 0.206 130 Q C 0.914 176.799 176.000 -0.192 0.000 0.976 130 Q CA 1.358 57.062 55.803 -0.166 0.000 0.875 130 Q CB -1.436 27.230 28.738 -0.120 0.000 0.927 130 Q HN 0.495 nan 8.270 nan 0.000 0.450 131 N N -0.073 118.495 118.700 -0.221 0.000 2.268 131 N HA 0.137 4.879 4.740 0.003 0.000 0.204 131 N C -0.903 174.461 175.510 -0.244 0.000 1.124 131 N CA -0.271 52.657 53.050 -0.204 0.000 0.838 131 N CB 0.415 38.806 38.487 -0.160 0.000 0.994 131 N HN -0.003 nan 8.380 nan 0.000 0.489 132 L N 1.776 122.831 121.223 -0.281 0.000 2.305 132 L HA 0.440 4.782 4.340 0.003 0.000 0.284 132 L C -0.409 176.272 176.870 -0.315 0.000 1.013 132 L CA -0.412 54.239 54.840 -0.313 0.000 0.819 132 L CB 1.462 43.298 42.059 -0.372 0.000 1.227 132 L HN -0.016 nan 8.230 nan 0.000 0.417 133 L N 4.828 125.882 121.223 -0.280 0.000 2.343 133 L HA 0.603 4.944 4.340 0.003 0.000 0.275 133 L C -0.439 176.258 176.870 -0.288 0.000 1.056 133 L CA -0.513 54.167 54.840 -0.267 0.000 0.804 133 L CB 1.558 43.479 42.059 -0.231 0.000 1.203 133 L HN 0.445 nan 8.230 nan 0.000 0.440 134 I N 2.147 122.561 120.570 -0.259 0.000 2.569 134 I HA 0.285 4.457 4.170 0.003 0.000 0.290 134 I C -0.558 175.514 176.117 -0.076 0.000 1.088 134 I CA -0.404 60.761 61.300 -0.225 0.000 1.047 134 I CB 2.256 40.038 38.000 -0.363 0.000 1.237 134 I HN 0.654 nan 8.210 nan 0.000 0.421 135 N N 4.015 122.705 118.700 -0.015 0.000 2.495 135 N HA 0.332 5.073 4.740 0.003 0.000 0.280 135 N C 0.878 176.453 175.510 0.108 0.000 1.168 135 N CA -0.791 52.287 53.050 0.047 0.000 0.978 135 N CB 1.535 40.055 38.487 0.054 0.000 1.191 135 N HN 0.515 nan 8.380 nan 0.000 0.497 136 R N 1.103 121.675 120.500 0.120 0.000 2.152 136 R HA -0.111 4.231 4.340 0.003 0.000 0.232 136 R C 0.377 176.752 176.300 0.126 0.000 1.117 136 R CA 1.501 57.683 56.100 0.136 0.000 0.981 136 R CB -0.152 30.216 30.300 0.113 0.000 0.870 136 R HN 0.571 nan 8.270 nan 0.000 0.451 137 N N -0.201 118.561 118.700 0.105 0.000 2.666 137 N HA -0.003 4.738 4.740 0.003 0.000 0.194 137 N C 0.924 176.495 175.510 0.102 0.000 1.220 137 N CA 1.040 54.144 53.050 0.089 0.000 0.928 137 N CB 0.182 38.714 38.487 0.075 0.000 0.997 137 N HN 0.467 nan 8.380 nan 0.000 0.447 138 G N 0.150 109.034 108.800 0.141 0.000 2.184 138 G HA2 -0.351 3.610 3.960 0.003 0.000 0.264 138 G HA3 -0.351 3.610 3.960 0.003 0.000 0.264 138 G C -0.196 174.831 174.900 0.212 0.000 0.975 138 G CA 0.537 45.752 45.100 0.190 0.000 0.642 138 G HN 0.626 nan 8.290 nan 0.000 0.536 139 E N -0.040 120.235 120.200 0.126 0.000 2.266 139 E HA 0.701 5.052 4.350 0.003 0.000 0.277 139 E C -0.038 176.564 176.600 0.005 0.000 1.018 139 E CA -1.063 55.392 56.400 0.093 0.000 0.840 139 E CB 2.154 31.891 29.700 0.062 0.000 1.082 139 E HN 0.462 nan 8.360 nan 0.000 0.395 140 L N 1.937 123.140 121.223 -0.035 0.000 2.329 140 L HA 0.531 4.872 4.340 0.003 0.000 0.279 140 L C -1.226 175.569 176.870 -0.125 0.000 1.014 140 L CA -0.717 54.013 54.840 -0.183 0.000 0.814 140 L CB 1.108 42.972 42.059 -0.325 0.000 1.257 140 L HN 0.595 nan 8.230 nan 0.000 0.424 141 K N 5.159 125.467 120.400 -0.154 0.000 2.422 141 K HA 0.506 4.828 4.320 0.003 0.000 0.251 141 K C -1.309 175.217 176.600 -0.123 0.000 0.933 141 K CA -0.684 55.543 56.287 -0.100 0.000 0.798 141 K CB 2.523 34.983 32.500 -0.066 0.000 1.238 141 K HN 0.531 nan 8.250 nan 0.000 0.428 142 L N 2.139 123.320 121.223 -0.070 0.000 2.426 142 L HA 0.493 4.835 4.340 0.003 0.000 0.271 142 L C 0.148 177.068 176.870 0.082 0.000 1.169 142 L CA 0.026 54.824 54.840 -0.069 0.000 0.836 142 L CB 0.926 42.974 42.059 -0.018 0.000 1.112 142 L HN 0.805 nan 8.230 nan 0.000 0.465 143 A N 1.223 124.057 122.820 0.024 0.000 2.552 143 A HA 0.545 4.866 4.320 0.003 0.000 0.288 143 A C -1.207 176.430 177.584 0.089 0.000 1.193 143 A CA -0.589 51.488 52.037 0.066 0.000 0.713 143 A CB 1.099 20.011 19.000 -0.146 0.000 1.305 143 A HN 0.773 nan 8.150 nan 0.000 0.424 144 D N -0.704 119.727 120.400 0.052 0.000 3.278 144 D HA -0.144 4.498 4.640 0.003 0.000 0.233 144 D C -0.573 175.695 176.300 -0.053 0.000 1.149 144 D CA 0.821 54.844 54.000 0.038 0.000 0.957 144 D CB -0.856 39.911 40.800 -0.056 0.000 0.913 144 D HN 0.437 nan 8.370 nan 0.000 0.409 145 F N 0.232 120.155 119.950 -0.045 0.000 2.693 145 F HA 0.203 4.731 4.527 0.003 0.000 0.303 145 F C 2.381 178.129 175.800 -0.085 0.000 1.143 145 F CA 0.287 58.187 58.000 -0.168 0.000 1.389 145 F CB 0.193 39.172 39.000 -0.034 0.000 1.060 145 F HN 0.353 nan 8.300 nan 0.000 0.535 146 G N -0.190 108.664 108.800 0.089 0.000 2.485 146 G HA2 -0.249 3.712 3.960 0.003 0.000 0.221 146 G HA3 -0.249 3.712 3.960 0.003 0.000 0.221 146 G C 1.507 176.398 174.900 -0.015 0.000 1.115 146 G CA 0.765 45.926 45.100 0.102 0.000 0.751 146 G HN 0.315 nan 8.290 nan 0.000 0.567 147 L N 0.370 121.517 121.223 -0.127 0.000 2.640 147 L HA 0.552 4.894 4.340 0.003 0.000 0.230 147 L C 1.832 178.634 176.870 -0.113 0.000 1.123 147 L CA -0.168 54.601 54.840 -0.119 0.000 0.900 147 L CB -0.039 41.930 42.059 -0.151 0.000 1.146 147 L HN 0.239 nan 8.230 nan 0.000 0.484 148 A N 0.695 123.434 122.820 -0.135 0.000 2.346 148 A HA 0.580 4.902 4.320 0.003 0.000 0.255 148 A C 0.340 177.948 177.584 0.040 0.000 1.113 148 A CA 0.000 52.006 52.037 -0.052 0.000 0.798 148 A CB 0.243 19.299 19.000 0.093 0.000 1.073 148 A HN 0.433 nan 8.150 nan 0.000 0.502 149 R N -1.550 118.994 120.500 0.073 0.000 2.753 149 R HA 0.620 4.961 4.340 0.003 0.000 0.272 149 R C -0.796 175.567 176.300 0.104 0.000 1.034 149 R CA -0.226 55.912 56.100 0.064 0.000 0.869 149 R CB 0.714 31.016 30.300 0.004 0.000 1.264 149 R HN 1.269 nan 8.270 nan 0.000 0.481 150 A N 1.514 124.386 122.820 0.087 0.000 2.271 150 A HA 0.795 5.117 4.320 0.003 0.000 0.288 150 A C -0.676 176.999 177.584 0.151 0.000 1.094 150 A CA -0.433 51.651 52.037 0.078 0.000 0.828 150 A CB 0.243 19.249 19.000 0.010 0.000 1.091 150 A HN 0.721 nan 8.150 nan 0.000 0.493 151 F N -2.322 117.638 119.950 0.016 0.000 2.631 151 F HA 0.755 5.283 4.527 0.003 0.000 0.308 151 F C 0.381 176.223 175.800 0.071 0.000 1.097 151 F CA -0.138 57.899 58.000 0.063 0.000 0.952 151 F CB 1.318 40.350 39.000 0.054 0.000 1.307 151 F HN 1.192 nan 8.300 nan 0.000 0.450 152 G N 1.511 110.429 108.800 0.195 0.000 4.003 152 G HA2 0.024 3.986 3.960 0.003 0.000 0.204 152 G HA3 0.024 3.986 3.960 0.003 0.000 0.204 152 G C -0.319 174.642 174.900 0.101 0.000 1.077 152 G CA -0.265 44.866 45.100 0.051 0.000 0.872 152 G HN 0.757 nan 8.290 nan 0.000 0.350 153 I N 3.407 124.032 120.570 0.093 0.000 2.618 153 I HA 0.198 4.370 4.170 0.003 0.000 0.284 153 I C -1.903 174.263 176.117 0.082 0.000 1.146 153 I CA -1.276 60.067 61.300 0.071 0.000 1.425 153 I CB 1.056 39.093 38.000 0.061 0.000 1.383 153 I HN -0.024 nan 8.210 nan 0.000 0.562 154 P HA 0.025 nan 4.420 nan 0.000 0.257 154 P C -0.590 176.703 177.300 -0.011 0.000 1.269 154 P CA 0.140 63.251 63.100 0.019 0.000 1.122 154 P CB -0.071 31.634 31.700 0.009 0.000 1.285 155 V N 4.396 124.284 119.914 -0.044 0.000 2.785 155 V HA 0.198 4.320 4.120 0.003 0.000 0.300 155 V C 1.893 177.880 176.094 -0.179 0.000 1.062 155 V CA -0.351 61.885 62.300 -0.107 0.000 1.029 155 V CB 1.462 33.183 31.823 -0.170 0.000 1.024 155 V HN 0.441 nan 8.190 nan 0.000 0.477 156 R N 1.414 121.825 120.500 -0.148 0.000 2.075 156 R HA 0.045 4.387 4.340 0.003 0.000 0.232 156 R C 0.555 176.720 176.300 -0.224 0.000 1.126 156 R CA 1.516 57.531 56.100 -0.142 0.000 0.963 156 R CB -0.135 30.111 30.300 -0.091 0.000 0.858 156 R HN 0.921 nan 8.270 nan 0.000 0.435 157 C N -4.779 114.337 119.300 -0.307 0.000 3.253 157 C HA 0.411 4.872 4.460 0.003 0.000 0.342 157 C C -0.032 174.694 174.990 -0.440 0.000 1.306 157 C CA -1.772 56.991 59.018 -0.424 0.000 1.207 157 C CB 0.272 27.881 27.740 -0.220 0.000 1.479 157 C HN 0.292 nan 8.230 nan 0.000 0.469 158 Y N 0.782 120.957 120.300 -0.207 0.000 3.155 158 Y HA 0.720 5.272 4.550 0.003 0.000 0.362 158 Y C 1.283 177.145 175.900 -0.063 0.000 1.103 158 Y CA 0.308 58.312 58.100 -0.160 0.000 1.328 158 Y CB -0.129 38.142 38.460 -0.314 0.000 1.195 158 Y HN 0.909 nan 8.280 nan 0.000 0.801 159 S N -1.068 114.768 115.700 0.226 0.000 2.540 159 S HA 0.606 5.078 4.470 0.003 0.000 0.275 159 S C -0.263 174.501 174.600 0.273 0.000 1.123 159 S CA -0.231 58.081 58.200 0.187 0.000 0.907 159 S CB 1.540 64.834 63.200 0.156 0.000 1.081 159 S HN 0.575 nan 8.310 nan 0.000 0.476 160 A N 2.437 125.373 122.820 0.193 0.000 2.251 160 A HA 0.244 4.566 4.320 0.003 0.000 0.209 160 A C 0.830 178.488 177.584 0.123 0.000 1.187 160 A CA 0.429 52.584 52.037 0.198 0.000 0.823 160 A CB -0.456 18.632 19.000 0.146 0.000 0.846 160 A HN 0.875 nan 8.150 nan 0.000 0.486 161 E N 0.661 120.921 120.200 0.101 0.000 2.325 161 E HA 0.345 4.696 4.350 0.003 0.000 0.295 161 E C -0.319 176.302 176.600 0.035 0.000 1.461 161 E CA -0.350 56.081 56.400 0.052 0.000 1.698 161 E CB -0.251 29.471 29.700 0.037 0.000 1.496 161 E HN 0.279 nan 8.360 nan 0.000 0.474 162 V N -2.027 117.904 119.914 0.030 0.000 2.864 162 V HA 0.653 4.774 4.120 0.003 0.000 0.314 162 V C 0.014 176.084 176.094 -0.040 0.000 1.073 162 V CA -1.094 61.198 62.300 -0.013 0.000 0.956 162 V CB 1.567 33.374 31.823 -0.026 0.000 1.023 162 V HN 0.221 nan 8.190 nan 0.000 0.435 163 V N 0.921 120.811 119.914 -0.040 0.000 3.511 163 V HA -0.169 3.952 4.120 0.003 0.000 0.502 163 V C 0.559 176.666 176.094 0.021 0.000 0.682 163 V CA 0.803 63.102 62.300 -0.003 0.000 2.051 163 V CB -1.913 29.917 31.823 0.011 0.000 2.482 163 V HN 1.375 nan 8.190 nan 0.000 0.508 164 T N 5.977 120.556 114.554 0.042 0.000 2.908 164 T HA 0.205 4.557 4.350 0.003 0.000 0.325 164 T C 1.139 175.881 174.700 0.070 0.000 1.092 164 T CA 0.342 62.457 62.100 0.026 0.000 1.125 164 T CB 0.649 69.543 68.868 0.042 0.000 1.016 164 T HN 1.021 nan 8.240 nan 0.000 0.550 165 L N 2.117 123.313 121.223 -0.046 0.000 1.976 165 L HA -0.158 4.184 4.340 0.003 0.000 0.223 165 L C 1.904 178.852 176.870 0.129 0.000 1.081 165 L CA 2.062 56.893 54.840 -0.016 0.000 0.784 165 L CB -0.966 41.031 42.059 -0.105 0.000 0.896 165 L HN 0.784 nan 8.230 nan 0.000 0.438 166 W N -1.278 119.995 121.300 -0.044 0.000 2.632 166 W HA -0.125 4.537 4.660 0.003 0.000 0.248 166 W C 1.645 177.844 176.519 -0.533 0.000 1.259 166 W CA 0.519 57.700 57.345 -0.274 0.000 1.288 166 W CB -1.259 27.959 29.460 -0.404 0.000 1.136 166 W HN 0.372 nan 8.180 nan 0.000 0.640 167 Y N -1.152 119.338 120.300 0.318 0.000 2.527 167 Y HA 0.262 4.813 4.550 0.003 0.000 0.247 167 Y C 1.198 177.269 175.900 0.286 0.000 1.138 167 Y CA -0.913 57.373 58.100 0.310 0.000 1.228 167 Y CB -0.226 38.351 38.460 0.195 0.000 1.252 167 Y HN -0.370 nan 8.280 nan 0.000 0.531 168 R N 3.730 124.358 120.500 0.213 0.000 2.401 168 R HA 0.139 4.481 4.340 0.003 0.000 0.299 168 R C -2.627 173.547 176.300 -0.209 0.000 1.064 168 R CA -1.581 54.534 56.100 0.025 0.000 1.000 168 R CB 0.259 30.542 30.300 -0.028 0.000 0.973 168 R HN -0.033 nan 8.270 nan 0.000 0.438 169 P HA 0.071 nan 4.420 nan 0.000 0.274 169 P C -2.293 174.540 177.300 -0.777 0.000 1.231 169 P CA -1.439 60.977 63.100 -1.140 0.000 0.790 169 P CB 1.040 32.276 31.700 -0.774 0.000 0.951 170 P HA -0.247 nan 4.420 nan 0.000 0.216 170 P C 1.171 178.292 177.300 -0.299 0.000 1.150 170 P CA 1.759 64.496 63.100 -0.605 0.000 0.843 170 P CB -0.227 31.219 31.700 -0.424 0.000 0.787 171 D N 0.282 120.701 120.400 0.031 0.000 2.123 171 D HA -0.121 4.521 4.640 0.003 0.000 0.196 171 D C 1.908 178.344 176.300 0.227 0.000 0.992 171 D CA 1.163 55.411 54.000 0.413 0.000 0.833 171 D CB -1.313 39.740 40.800 0.421 0.000 0.954 171 D HN 0.094 nan 8.370 nan 0.000 0.455 172 V N 1.080 121.025 119.914 0.052 0.000 2.427 172 V HA -0.177 3.944 4.120 0.003 0.000 0.248 172 V C 2.867 178.984 176.094 0.038 0.000 1.051 172 V CA 0.955 63.295 62.300 0.067 0.000 1.048 172 V CB -0.612 31.195 31.823 -0.026 0.000 0.666 172 V HN 0.176 nan 8.190 nan 0.000 0.456 173 L N -1.104 120.067 121.223 -0.087 0.000 2.083 173 L HA -0.119 4.222 4.340 0.003 0.000 0.209 173 L C 2.056 178.960 176.870 0.057 0.000 1.083 173 L CA 1.644 56.417 54.840 -0.111 0.000 0.752 173 L CB -0.496 41.369 42.059 -0.324 0.000 0.899 173 L HN 0.278 nan 8.230 nan 0.000 0.433 174 F N 0.125 120.115 119.950 0.066 0.000 2.754 174 F HA 0.056 4.584 4.527 0.003 0.000 0.303 174 F C 1.677 177.529 175.800 0.087 0.000 1.196 174 F CA 0.093 58.147 58.000 0.090 0.000 1.416 174 F CB -0.222 38.854 39.000 0.127 0.000 1.092 174 F HN 0.304 nan 8.300 nan 0.000 0.541 175 G N 0.669 109.614 108.800 0.241 0.000 2.162 175 G HA2 -0.309 3.652 3.960 0.003 0.000 0.260 175 G HA3 -0.309 3.652 3.960 0.003 0.000 0.260 175 G C 0.381 175.379 174.900 0.164 0.000 0.976 175 G CA -0.030 45.171 45.100 0.169 0.000 0.655 175 G HN 0.615 nan 8.290 nan 0.000 0.533 176 A N -0.144 122.801 122.820 0.208 0.000 2.548 176 A HA 0.516 4.837 4.320 0.003 0.000 0.247 176 A C 1.270 178.971 177.584 0.195 0.000 1.067 176 A CA 1.338 53.493 52.037 0.197 0.000 0.757 176 A CB 0.211 19.365 19.000 0.257 0.000 0.996 176 A HN 0.442 nan 8.150 nan 0.000 0.504 177 K N 1.578 122.037 120.400 0.099 0.000 2.352 177 K HA 0.220 4.541 4.320 0.003 0.000 0.194 177 K C 0.088 176.592 176.600 -0.160 0.000 1.038 177 K CA 0.210 56.519 56.287 0.038 0.000 1.023 177 K CB 0.190 32.687 32.500 -0.004 0.000 0.840 177 K HN 0.714 nan 8.250 nan 0.000 0.519 178 L N 1.448 122.577 121.223 -0.157 0.000 2.322 178 L HA 0.368 4.710 4.340 0.003 0.000 0.281 178 L C -1.471 175.317 176.870 -0.137 0.000 1.014 178 L CA -0.975 53.665 54.840 -0.333 0.000 0.815 178 L CB 0.844 42.760 42.059 -0.237 0.000 1.247 178 L HN 0.008 nan 8.230 nan 0.000 0.421 179 Y N 1.435 121.820 120.300 0.141 0.000 2.670 179 Y HA 0.754 5.306 4.550 0.003 0.000 0.334 179 Y C -0.524 175.409 175.900 0.056 0.000 1.185 179 Y CA -0.929 57.227 58.100 0.093 0.000 1.053 179 Y CB 0.671 39.177 38.460 0.077 0.000 1.298 179 Y HN 0.538 nan 8.280 nan 0.000 0.459 180 S N -1.229 114.594 115.700 0.204 0.000 2.786 180 S HA 0.375 4.846 4.470 0.003 0.000 0.302 180 S C 0.875 175.376 174.600 -0.165 0.000 1.080 180 S CA -0.037 58.129 58.200 -0.056 0.000 0.925 180 S CB 0.668 63.813 63.200 -0.091 0.000 1.325 180 S HN 1.129 nan 8.310 nan 0.000 0.576 181 T N -0.469 113.854 114.554 -0.385 0.000 2.929 181 T HA -0.113 4.239 4.350 0.003 0.000 0.271 181 T C 1.965 176.491 174.700 -0.289 0.000 1.085 181 T CA 1.541 63.312 62.100 -0.547 0.000 1.125 181 T CB -1.251 67.034 68.868 -0.972 0.000 0.874 181 T HN 0.863 nan 8.240 nan 0.000 0.494 182 S N 1.459 117.071 115.700 -0.146 0.000 2.440 182 S HA -0.085 4.387 4.470 0.003 0.000 0.238 182 S C 1.948 176.555 174.600 0.013 0.000 1.010 182 S CA 0.797 58.975 58.200 -0.037 0.000 0.972 182 S CB -0.978 62.212 63.200 -0.017 0.000 0.774 182 S HN 0.650 nan 8.310 nan 0.000 0.501 183 I N 1.460 122.006 120.570 -0.041 0.000 2.361 183 I HA -0.171 4.001 4.170 0.003 0.000 0.251 183 I C 1.245 177.375 176.117 0.022 0.000 1.133 183 I CA 1.791 63.050 61.300 -0.068 0.000 1.413 183 I CB -0.180 37.640 38.000 -0.300 0.000 1.073 183 I HN 0.196 nan 8.210 nan 0.000 0.424 184 D N 0.184 120.617 120.400 0.054 0.000 2.289 184 D HA -0.078 4.564 4.640 0.003 0.000 0.207 184 D C 2.168 178.548 176.300 0.133 0.000 0.966 184 D CA 0.692 54.758 54.000 0.110 0.000 0.868 184 D CB 0.082 40.996 40.800 0.189 0.000 0.943 184 D HN 0.302 nan 8.370 nan 0.000 0.514 185 M N -0.370 119.320 119.600 0.150 0.000 2.175 185 M HA -0.111 4.371 4.480 0.003 0.000 0.264 185 M C 2.070 178.450 176.300 0.135 0.000 1.063 185 M CA 0.787 56.164 55.300 0.127 0.000 1.119 185 M CB -1.149 31.516 32.600 0.109 0.000 1.377 185 M HN 0.287 nan 8.290 nan 0.000 0.415 186 W N 1.227 122.539 121.300 0.018 0.000 2.355 186 W HA -0.162 4.500 4.660 0.003 0.000 0.309 186 W C 2.043 178.613 176.519 0.085 0.000 1.206 186 W CA 1.838 59.206 57.345 0.037 0.000 1.284 186 W CB -0.486 28.980 29.460 0.011 0.000 1.145 186 W HN 0.212 nan 8.180 nan 0.000 0.502 187 S N 1.140 117.041 115.700 0.334 0.000 2.370 187 S HA -0.194 4.278 4.470 0.003 0.000 0.226 187 S C 2.139 176.813 174.600 0.123 0.000 1.033 187 S CA 1.845 60.218 58.200 0.289 0.000 1.011 187 S CB -0.907 62.428 63.200 0.226 0.000 0.852 187 S HN 0.374 nan 8.310 nan 0.000 0.457 188 A N 1.674 124.524 122.820 0.049 0.000 1.883 188 A HA -0.004 4.318 4.320 0.003 0.000 0.217 188 A C 2.377 179.964 177.584 0.005 0.000 1.186 188 A CA 1.896 53.933 52.037 0.000 0.000 0.624 188 A CB -1.585 17.404 19.000 -0.018 0.000 0.822 188 A HN 0.526 nan 8.150 nan 0.000 0.444 189 G N -0.806 107.956 108.800 -0.064 0.000 2.446 189 G HA2 -0.316 3.645 3.960 0.003 0.000 0.217 189 G HA3 -0.316 3.645 3.960 0.003 0.000 0.217 189 G C 1.629 176.458 174.900 -0.119 0.000 1.168 189 G CA 1.374 46.407 45.100 -0.111 0.000 0.771 189 G HN 0.537 nan 8.290 nan 0.000 0.551 190 C N 0.331 119.524 119.300 -0.180 0.000 2.413 190 C HA -0.050 4.412 4.460 0.003 0.000 0.278 190 C C 2.817 177.848 174.990 0.068 0.000 1.224 190 C CA 0.727 59.683 59.018 -0.105 0.000 1.732 190 C CB -1.149 26.617 27.740 0.044 0.000 2.050 190 C HN 0.488 nan 8.230 nan 0.000 0.463 191 I N 0.102 120.787 120.570 0.192 0.000 2.248 191 I HA -0.254 3.918 4.170 0.003 0.000 0.248 191 I C 2.435 178.694 176.117 0.238 0.000 1.107 191 I CA 1.626 63.053 61.300 0.211 0.000 1.373 191 I CB -0.488 37.568 38.000 0.093 0.000 1.055 191 I HN 0.293 nan 8.210 nan 0.000 0.418 192 F N 1.850 121.788 119.950 -0.020 0.000 2.075 192 F HA -0.240 4.288 4.527 0.003 0.000 0.297 192 F C 2.510 178.265 175.800 -0.075 0.000 1.113 192 F CA 1.352 59.324 58.000 -0.048 0.000 1.218 192 F CB -1.068 37.852 39.000 -0.133 0.000 0.984 192 F HN 0.056 nan 8.300 nan 0.000 0.472 193 A N -0.008 122.724 122.820 -0.146 0.000 1.903 193 A HA -0.308 4.013 4.320 0.003 0.000 0.219 193 A C 2.273 179.732 177.584 -0.208 0.000 1.191 193 A CA 2.134 53.974 52.037 -0.328 0.000 0.638 193 A CB -1.230 17.540 19.000 -0.385 0.000 0.823 193 A HN 0.563 nan 8.150 nan 0.000 0.451 194 E N -1.097 119.056 120.200 -0.077 0.000 2.058 194 E HA -0.195 4.156 4.350 0.003 0.000 0.194 194 E C 1.910 178.487 176.600 -0.038 0.000 0.997 194 E CA 1.131 57.498 56.400 -0.054 0.000 0.801 194 E CB -0.172 29.630 29.700 0.170 0.000 0.746 194 E HN 0.395 nan 8.360 nan 0.000 0.450 195 L N 0.640 122.001 121.223 0.229 0.000 1.989 195 L HA -0.136 4.206 4.340 0.003 0.000 0.211 195 L C 1.865 178.827 176.870 0.154 0.000 1.071 195 L CA 2.110 57.173 54.840 0.371 0.000 0.749 195 L CB -0.904 41.445 42.059 0.482 0.000 0.890 195 L HN 0.113 nan 8.230 nan 0.000 0.431 196 A N -1.312 121.521 122.820 0.023 0.000 2.416 196 A HA 0.225 4.546 4.320 0.003 0.000 0.252 196 A C 0.560 178.059 177.584 -0.141 0.000 1.353 196 A CA 0.299 52.290 52.037 -0.077 0.000 0.996 196 A CB -0.884 17.970 19.000 -0.243 0.000 0.961 196 A HN 0.580 nan 8.150 nan 0.000 0.523 197 N N -2.484 116.123 118.700 -0.154 0.000 3.522 197 N HA 0.445 5.187 4.740 0.003 0.000 0.328 197 N C 0.645 176.032 175.510 -0.206 0.000 1.623 197 N CA 0.154 53.098 53.050 -0.177 0.000 0.812 197 N CB 0.048 38.409 38.487 -0.210 0.000 2.008 197 N HN -0.034 nan 8.380 nan 0.000 0.601 198 A N 0.101 122.800 122.820 -0.202 0.000 2.292 198 A HA 0.338 4.660 4.320 0.003 0.000 0.209 198 A C 1.092 178.480 177.584 -0.328 0.000 1.209 198 A CA 1.747 53.661 52.037 -0.204 0.000 0.746 198 A CB -1.768 17.137 19.000 -0.160 0.000 0.764 198 A HN 1.579 nan 8.150 nan 0.000 0.492 199 A N -2.074 120.442 122.820 -0.505 0.000 2.952 199 A HA -0.170 4.152 4.320 0.003 0.000 0.252 199 A C 0.542 177.770 177.584 -0.594 0.000 1.323 199 A CA 1.132 52.534 52.037 -1.058 0.000 0.957 199 A CB -1.524 16.528 19.000 -1.579 0.000 1.130 199 A HN 0.459 nan 8.150 nan 0.000 0.799 200 R N -0.678 119.626 120.500 -0.327 0.000 2.404 200 R HA 0.520 4.861 4.340 0.003 0.000 0.291 200 R C -2.750 173.432 176.300 -0.197 0.000 1.025 200 R CA -2.313 53.666 56.100 -0.202 0.000 0.991 200 R CB -0.153 30.031 30.300 -0.194 0.000 1.053 200 R HN 0.213 nan 8.270 nan 0.000 0.479 201 P HA -0.080 nan 4.420 nan 0.000 0.265 201 P C 0.715 177.783 177.300 -0.386 0.000 1.187 201 P CA -0.023 62.940 63.100 -0.228 0.000 0.766 201 P CB 0.518 32.002 31.700 -0.362 0.000 0.820 202 L N 2.928 123.870 121.223 -0.469 0.000 2.341 202 L HA 0.214 4.556 4.340 0.003 0.000 0.214 202 L C 0.055 176.424 176.870 -0.835 0.000 1.115 202 L CA 1.633 56.040 54.840 -0.722 0.000 0.820 202 L CB -0.245 41.227 42.059 -0.977 0.000 0.944 202 L HN 0.196 nan 8.230 nan 0.000 0.452 203 F N 1.173 120.905 119.950 -0.364 0.000 2.794 203 F HA 0.405 4.934 4.527 0.003 0.000 0.353 203 F C -2.255 173.186 175.800 -0.597 0.000 1.371 203 F CA -2.539 55.244 58.000 -0.362 0.000 1.173 203 F CB 0.485 39.359 39.000 -0.210 0.000 1.693 203 F HN -0.032 nan 8.300 nan 0.000 0.606 204 P HA 0.188 nan 4.420 nan 0.000 0.219 204 P C 0.640 177.626 177.300 -0.523 0.000 1.832 204 P CA 0.251 62.436 63.100 -1.525 0.000 1.014 204 P CB 0.466 31.243 31.700 -1.539 0.000 1.939 205 G N 2.112 110.851 108.800 -0.102 0.000 2.667 205 G HA2 -0.016 3.945 3.960 0.003 0.000 0.250 205 G HA3 -0.016 3.945 3.960 0.003 0.000 0.250 205 G C 0.863 175.927 174.900 0.273 0.000 1.212 205 G CA -0.480 44.670 45.100 0.083 0.000 0.874 205 G HN 0.263 nan 8.290 nan 0.000 0.561 206 N N -0.189 118.597 118.700 0.145 0.000 2.299 206 N HA 0.103 4.845 4.740 0.003 0.000 0.187 206 N C -0.282 175.283 175.510 0.092 0.000 1.099 206 N CA 0.786 53.918 53.050 0.137 0.000 0.867 206 N CB 0.486 39.023 38.487 0.083 0.000 0.974 206 N HN 0.810 nan 8.380 nan 0.000 0.477 207 D N -3.450 116.995 120.400 0.074 0.000 2.764 207 D HA 0.080 4.722 4.640 0.003 0.000 0.293 207 D C 0.619 176.931 176.300 0.020 0.000 1.287 207 D CA -0.725 53.299 54.000 0.040 0.000 0.768 207 D CB 0.898 41.718 40.800 0.034 0.000 1.288 207 D HN -0.305 nan 8.370 nan 0.000 0.426 208 V N 0.076 119.995 119.914 0.007 0.000 2.252 208 V HA -0.265 3.857 4.120 0.003 0.000 0.249 208 V C 2.002 178.073 176.094 -0.038 0.000 1.056 208 V CA 2.667 64.954 62.300 -0.020 0.000 1.022 208 V CB -0.959 30.866 31.823 0.003 0.000 0.641 208 V HN 0.878 nan 8.190 nan 0.000 0.445 209 D N -0.041 120.379 120.400 0.033 0.000 2.116 209 D HA -0.265 4.377 4.640 0.003 0.000 0.193 209 D C 1.836 178.135 176.300 -0.001 0.000 0.998 209 D CA 1.887 55.948 54.000 0.102 0.000 0.836 209 D CB -0.291 40.598 40.800 0.148 0.000 0.951 209 D HN 0.493 nan 8.370 nan 0.000 0.449 210 D N -0.992 119.400 120.400 -0.013 0.000 2.117 210 D HA -0.180 4.462 4.640 0.003 0.000 0.198 210 D C 1.936 178.144 176.300 -0.153 0.000 0.982 210 D CA 1.014 54.983 54.000 -0.051 0.000 0.828 210 D CB -0.297 40.499 40.800 -0.006 0.000 0.967 210 D HN 0.154 nan 8.370 nan 0.000 0.464 211 Q N 0.084 119.795 119.800 -0.148 0.000 2.061 211 Q HA -0.108 4.234 4.340 0.003 0.000 0.204 211 Q C 2.260 177.974 176.000 -0.476 0.000 0.984 211 Q CA 1.443 57.114 55.803 -0.219 0.000 0.846 211 Q CB -0.502 28.149 28.738 -0.145 0.000 0.902 211 Q HN 0.401 nan 8.270 nan 0.000 0.421 212 L N 0.049 120.912 121.223 -0.601 0.000 2.012 212 L HA -0.263 4.079 4.340 0.003 0.000 0.210 212 L C 2.446 178.598 176.870 -1.196 0.000 1.073 212 L CA 1.845 56.022 54.840 -1.105 0.000 0.748 212 L CB -0.534 40.839 42.059 -1.144 0.000 0.891 212 L HN 0.211 nan 8.230 nan 0.000 0.431 213 K N -0.143 119.817 120.400 -0.733 0.000 2.020 213 K HA -0.196 4.125 4.320 0.003 0.000 0.212 213 K C 2.213 178.493 176.600 -0.532 0.000 1.050 213 K CA 1.536 57.515 56.287 -0.514 0.000 0.929 213 K CB -0.244 32.133 32.500 -0.206 0.000 0.714 213 K HN 0.301 nan 8.250 nan 0.000 0.443 214 R N 0.612 120.860 120.500 -0.420 0.000 2.105 214 R HA -0.105 4.237 4.340 0.003 0.000 0.239 214 R C 2.372 178.423 176.300 -0.415 0.000 1.135 214 R CA 1.265 57.182 56.100 -0.305 0.000 0.967 214 R CB -0.522 29.686 30.300 -0.154 0.000 0.861 214 R HN 0.272 nan 8.270 nan 0.000 0.442 215 I N 0.242 120.350 120.570 -0.770 0.000 2.133 215 I HA -0.251 3.921 4.170 0.003 0.000 0.238 215 I C 1.977 177.921 176.117 -0.288 0.000 1.074 215 I CA 1.330 62.070 61.300 -0.932 0.000 1.342 215 I CB -0.339 37.092 38.000 -0.949 0.000 1.053 215 I HN -0.010 nan 8.210 nan 0.000 0.404 216 F N 0.859 120.614 119.950 -0.324 0.000 2.234 216 F HA -0.084 4.444 4.527 0.003 0.000 0.299 216 F C 2.586 178.263 175.800 -0.205 0.000 1.087 216 F CA 0.873 58.779 58.000 -0.156 0.000 1.340 216 F CB -1.255 37.723 39.000 -0.036 0.000 1.031 216 F HN 0.022 nan 8.300 nan 0.000 0.500 217 R N 0.317 120.633 120.500 -0.306 0.000 2.127 217 R HA -0.176 4.166 4.340 0.003 0.000 0.238 217 R C 2.086 178.341 176.300 -0.076 0.000 1.134 217 R CA 1.325 57.194 56.100 -0.384 0.000 0.975 217 R CB -0.353 29.669 30.300 -0.464 0.000 0.865 217 R HN 0.381 nan 8.270 nan 0.000 0.447 218 L N -0.642 120.581 121.223 -0.001 0.000 2.286 218 L HA 0.058 4.399 4.340 0.003 0.000 0.203 218 L C 1.466 178.403 176.870 0.112 0.000 1.068 218 L CA 0.800 55.689 54.840 0.082 0.000 0.811 218 L CB 0.011 42.183 42.059 0.189 0.000 0.989 218 L HN 0.091 nan 8.230 nan 0.000 0.467 219 L N 0.646 121.959 121.223 0.149 0.000 2.446 219 L HA 0.432 4.773 4.340 0.003 0.000 0.219 219 L C 0.761 177.718 176.870 0.145 0.000 1.116 219 L CA 0.809 55.745 54.840 0.160 0.000 0.844 219 L CB -0.909 41.282 42.059 0.220 0.000 0.970 219 L HN 0.402 nan 8.230 nan 0.000 0.457 220 G N -0.474 108.424 108.800 0.162 0.000 3.039 220 G HA2 -0.188 3.773 3.960 0.003 0.000 0.686 220 G HA3 -0.188 3.773 3.960 0.003 0.000 0.686 220 G C -0.060 174.903 174.900 0.105 0.000 1.066 220 G CA -0.419 44.771 45.100 0.151 0.000 0.774 220 G HN 0.013 nan 8.290 nan 0.000 0.591 221 T N 4.716 119.325 114.554 0.092 0.000 2.928 221 T HA 0.413 4.764 4.350 0.003 0.000 0.305 221 T C -1.688 172.902 174.700 -0.183 0.000 1.035 221 T CA 0.122 62.096 62.100 -0.209 0.000 1.145 221 T CB 0.819 69.686 68.868 -0.001 0.000 0.963 221 T HN 0.518 nan 8.240 nan 0.000 0.545 222 P HA 0.184 nan 4.420 nan 0.000 0.268 222 P C -0.034 177.298 177.300 0.054 0.000 1.204 222 P CA -0.336 62.779 63.100 0.026 0.000 0.768 222 P CB 0.290 32.160 31.700 0.284 0.000 0.842 223 T N -1.425 113.181 114.554 0.087 0.000 2.859 223 T HA 0.253 4.605 4.350 0.003 0.000 0.281 223 T C 1.018 175.757 174.700 0.065 0.000 1.005 223 T CA -0.798 61.337 62.100 0.057 0.000 1.025 223 T CB 1.030 69.926 68.868 0.045 0.000 0.977 223 T HN 0.343 nan 8.240 nan 0.000 0.458 224 E N 1.162 121.366 120.200 0.008 0.000 2.284 224 E HA -0.247 4.104 4.350 0.003 0.000 0.200 224 E C 1.614 178.228 176.600 0.023 0.000 1.008 224 E CA 1.441 57.824 56.400 -0.028 0.000 0.829 224 E CB 0.009 29.664 29.700 -0.074 0.000 0.744 224 E HN 0.800 nan 8.360 nan 0.000 0.491 225 E N 0.627 120.851 120.200 0.040 0.000 2.072 225 E HA -0.162 4.190 4.350 0.003 0.000 0.190 225 E C 2.085 178.734 176.600 0.082 0.000 0.982 225 E CA 0.897 57.326 56.400 0.048 0.000 0.803 225 E CB 0.100 29.823 29.700 0.038 0.000 0.755 225 E HN 0.348 nan 8.360 nan 0.000 0.453 226 Q N -1.133 118.733 119.800 0.111 0.000 2.269 226 Q HA -0.083 4.259 4.340 0.003 0.000 0.201 226 Q C 0.469 176.610 176.000 0.234 0.000 0.946 226 Q CA 0.469 56.353 55.803 0.136 0.000 0.877 226 Q CB 0.331 29.144 28.738 0.126 0.000 0.963 226 Q HN 0.220 nan 8.270 nan 0.000 0.472 227 W N 0.925 122.232 121.300 0.011 0.000 1.713 227 W HA 0.364 5.026 4.660 0.003 0.000 0.303 227 W C -2.855 173.656 176.519 -0.014 0.000 0.915 227 W CA -2.916 54.439 57.345 0.017 0.000 1.751 227 W CB 0.787 30.275 29.460 0.046 0.000 1.955 227 W HN -0.067 nan 8.180 nan 0.000 0.405 228 P HA -0.266 nan 4.420 nan 0.000 0.217 228 P C 1.862 179.103 177.300 -0.099 0.000 1.162 228 P CA 3.486 66.592 63.100 0.009 0.000 0.901 228 P CB 0.025 31.751 31.700 0.043 0.000 0.793 229 S N -0.845 114.848 115.700 -0.012 0.000 2.547 229 S HA -0.137 4.335 4.470 0.003 0.000 0.235 229 S C 1.836 176.249 174.600 -0.312 0.000 0.980 229 S CA 0.896 59.045 58.200 -0.086 0.000 0.941 229 S CB -1.412 61.831 63.200 0.072 0.000 0.763 229 S HN 0.249 nan 8.310 nan 0.000 0.532 230 M N 2.762 121.921 119.600 -0.735 0.000 2.108 230 M HA -0.139 4.343 4.480 0.003 0.000 0.261 230 M C 2.137 177.848 176.300 -0.982 0.000 1.066 230 M CA 2.267 56.896 55.300 -1.118 0.000 1.107 230 M CB -1.882 29.597 32.600 -1.868 0.000 1.356 230 M HN 0.379 nan 8.290 nan 0.000 0.406 231 T N -1.457 112.423 114.554 -1.122 0.000 2.977 231 T HA -0.049 4.302 4.350 0.003 0.000 0.271 231 T C 1.520 175.819 174.700 -0.667 0.000 1.105 231 T CA 1.377 62.656 62.100 -1.367 0.000 1.116 231 T CB -0.484 67.818 68.868 -0.942 0.000 0.878 231 T HN 0.597 nan 8.240 nan 0.000 0.509 232 K N 0.512 120.655 120.400 -0.428 0.000 2.444 232 K HA 0.285 4.607 4.320 0.003 0.000 0.193 232 K C 0.188 176.697 176.600 -0.152 0.000 1.024 232 K CA -0.096 56.052 56.287 -0.230 0.000 1.077 232 K CB -0.091 32.312 32.500 -0.161 0.000 0.833 232 K HN 0.416 nan 8.250 nan 0.000 0.517 233 L N 1.675 122.795 121.223 -0.171 0.000 2.380 233 L HA 0.078 4.420 4.340 0.003 0.000 0.273 233 L C -1.498 175.374 176.870 0.003 0.000 1.138 233 L CA -1.730 53.085 54.840 -0.041 0.000 0.832 233 L CB 0.546 42.617 42.059 0.020 0.000 1.124 233 L HN -0.157 nan 8.230 nan 0.000 0.454 234 P HA -0.235 nan 4.420 nan 0.000 0.222 234 P C 0.222 177.554 177.300 0.054 0.000 1.159 234 P CA 1.565 64.688 63.100 0.038 0.000 0.920 234 P CB 0.161 31.892 31.700 0.052 0.000 0.793 235 D N -3.073 117.385 120.400 0.096 0.000 2.643 235 D HA 0.071 4.713 4.640 0.003 0.000 0.244 235 D C -0.074 176.291 176.300 0.108 0.000 1.257 235 D CA -0.419 53.647 54.000 0.109 0.000 0.831 235 D CB -0.336 40.549 40.800 0.141 0.000 1.043 235 D HN 0.208 nan 8.370 nan 0.000 0.488 236 Y N 1.907 122.106 120.300 -0.168 0.000 2.497 236 Y HA 0.143 4.695 4.550 0.003 0.000 0.334 236 Y C -0.229 175.491 175.900 -0.300 0.000 1.199 236 Y CA 0.273 58.048 58.100 -0.540 0.000 1.425 236 Y CB 0.541 38.605 38.460 -0.659 0.000 1.291 236 Y HN -0.295 nan 8.280 nan 0.000 0.562 237 K N 6.872 126.568 120.400 -1.173 0.000 2.513 237 K HA 0.329 4.651 4.320 0.003 0.000 0.251 237 K C -2.906 173.169 176.600 -0.874 0.000 0.939 237 K CA -2.010 53.850 56.287 -0.711 0.000 0.793 237 K CB 2.110 34.424 32.500 -0.310 0.000 1.241 237 K HN 0.366 nan 8.250 nan 0.000 0.431 238 P HA 0.085 nan 4.420 nan 0.000 0.271 238 P C -1.242 175.969 177.300 -0.148 0.000 1.380 238 P CA -0.043 62.933 63.100 -0.207 0.000 0.992 238 P CB 0.009 31.676 31.700 -0.055 0.000 1.230 239 Y N 4.094 124.382 120.300 -0.020 0.000 2.316 239 Y HA 0.336 4.887 4.550 0.003 0.000 0.324 239 Y C -1.382 174.501 175.900 -0.029 0.000 1.267 239 Y CA -2.171 55.978 58.100 0.082 0.000 1.311 239 Y CB -0.302 38.383 38.460 0.375 0.000 1.267 239 Y HN 0.333 nan 8.280 nan 0.000 0.516 240 P HA 0.013 nan 4.420 nan 0.000 0.265 240 P C -0.575 176.519 177.300 -0.342 0.000 1.193 240 P CA 0.151 63.070 63.100 -0.302 0.000 0.765 240 P CB 0.399 31.769 31.700 -0.550 0.000 0.823 241 M N 3.158 122.654 119.600 -0.174 0.000 3.445 241 M HA 0.090 4.572 4.480 0.003 0.000 0.224 241 M C -0.392 175.895 176.300 -0.022 0.000 1.551 241 M CA -0.007 55.261 55.300 -0.052 0.000 1.671 241 M CB -1.787 30.803 32.600 -0.017 0.000 1.159 241 M HN 0.291 nan 8.290 nan 0.000 0.547 242 Y N 1.460 121.814 120.300 0.091 0.000 2.578 242 Y HA 0.146 4.698 4.550 0.003 0.000 0.339 242 Y C -1.475 174.464 175.900 0.066 0.000 1.231 242 Y CA -1.506 56.644 58.100 0.084 0.000 1.461 242 Y CB -0.656 37.868 38.460 0.108 0.000 1.323 242 Y HN 0.460 nan 8.280 nan 0.000 0.590 243 P HA 0.048 nan 4.420 nan 0.000 0.271 243 P C -1.001 176.377 177.300 0.130 0.000 1.233 243 P CA -0.075 63.105 63.100 0.132 0.000 0.795 243 P CB 0.513 32.275 31.700 0.103 0.000 0.936 244 A N 0.680 123.555 122.820 0.092 0.000 2.736 244 A HA 0.299 4.621 4.320 0.003 0.000 0.335 244 A C 0.799 178.420 177.584 0.062 0.000 1.446 244 A CA -0.222 51.864 52.037 0.082 0.000 1.028 244 A CB -0.903 18.139 19.000 0.070 0.000 1.154 244 A HN 0.537 nan 8.150 nan 0.000 0.507 245 T N -0.507 114.082 114.554 0.059 0.000 3.829 245 T HA -0.050 4.301 4.350 0.003 0.000 0.251 245 T C 1.252 175.967 174.700 0.026 0.000 1.030 245 T CA 0.892 63.014 62.100 0.037 0.000 0.954 245 T CB -0.830 68.055 68.868 0.028 0.000 1.120 245 T HN 0.588 nan 8.240 nan 0.000 0.633 246 T N 1.119 115.692 114.554 0.031 0.000 3.026 246 T HA -0.116 4.235 4.350 0.003 0.000 0.271 246 T C 1.107 175.806 174.700 -0.000 0.000 1.149 246 T CA 0.860 62.973 62.100 0.021 0.000 1.088 246 T CB -0.958 67.926 68.868 0.027 0.000 0.857 246 T HN 0.520 nan 8.240 nan 0.000 0.551 247 S N 2.044 117.742 115.700 -0.004 0.000 3.864 247 S HA 0.185 4.657 4.470 0.003 0.000 0.202 247 S C 1.227 175.806 174.600 -0.035 0.000 1.402 247 S CA -0.402 57.788 58.200 -0.016 0.000 1.072 247 S CB -0.274 62.919 63.200 -0.012 0.000 1.383 247 S HN 0.331 nan 8.310 nan 0.000 0.458 248 L N 1.210 122.404 121.223 -0.047 0.000 2.211 248 L HA -0.211 4.131 4.340 0.003 0.000 0.216 248 L C 2.332 179.143 176.870 -0.099 0.000 1.092 248 L CA 1.333 56.124 54.840 -0.081 0.000 0.767 248 L CB -1.139 40.856 42.059 -0.107 0.000 0.894 248 L HN 0.392 nan 8.230 nan 0.000 0.437 249 V N -0.167 119.699 119.914 -0.080 0.000 2.363 249 V HA -0.401 3.721 4.120 0.003 0.000 0.254 249 V C 2.330 178.375 176.094 -0.083 0.000 1.074 249 V CA 2.102 64.354 62.300 -0.080 0.000 1.069 249 V CB -0.884 30.906 31.823 -0.054 0.000 0.659 249 V HN 0.588 nan 8.190 nan 0.000 0.455 250 N N -0.121 118.536 118.700 -0.072 0.000 2.104 250 N HA -0.131 4.611 4.740 0.003 0.000 0.190 250 N C 1.614 177.067 175.510 -0.096 0.000 1.024 250 N CA 1.686 54.694 53.050 -0.071 0.000 0.853 250 N CB -0.276 38.178 38.487 -0.055 0.000 1.008 250 N HN 0.474 nan 8.380 nan 0.000 0.424 251 V N 0.364 120.207 119.914 -0.118 0.000 3.647 251 V HA 0.163 4.284 4.120 0.003 0.000 0.279 251 V C 0.232 176.208 176.094 -0.196 0.000 1.314 251 V CA 0.177 62.381 62.300 -0.159 0.000 1.125 251 V CB 0.182 31.896 31.823 -0.181 0.000 0.907 251 V HN 0.026 nan 8.190 nan 0.000 0.434 252 V N 0.894 120.700 119.914 -0.180 0.000 3.767 252 V HA 0.341 4.462 4.120 0.003 0.000 0.303 252 V C -2.023 173.971 176.094 -0.166 0.000 0.949 252 V CA -0.549 61.625 62.300 -0.210 0.000 1.396 252 V CB 1.639 33.282 31.823 -0.301 0.000 0.768 252 V HN 0.290 nan 8.190 nan 0.000 0.486 253 P HA -0.060 nan 4.420 nan 0.000 0.215 253 P C 0.809 178.065 177.300 -0.073 0.000 1.157 253 P CA 1.024 64.071 63.100 -0.089 0.000 0.863 253 P CB 0.143 31.797 31.700 -0.076 0.000 0.787 254 K N -0.074 120.280 120.400 -0.075 0.000 3.225 254 K HA 0.171 4.493 4.320 0.003 0.000 0.282 254 K C -0.170 176.410 176.600 -0.034 0.000 1.060 254 K CA -0.015 56.245 56.287 -0.044 0.000 1.186 254 K CB -0.977 31.502 32.500 -0.035 0.000 1.214 254 K HN 0.127 nan 8.250 nan 0.000 0.428 255 L N 1.425 122.618 121.223 -0.049 0.000 2.505 255 L HA 0.201 4.542 4.340 0.003 0.000 0.266 255 L C -0.609 176.255 176.870 -0.010 0.000 0.954 255 L CA -0.758 54.062 54.840 -0.034 0.000 0.852 255 L CB 1.426 43.383 42.059 -0.171 0.000 1.282 255 L HN 0.171 nan 8.230 nan 0.000 0.403 256 N N 3.281 122.012 118.700 0.052 0.000 2.229 256 N HA 0.210 4.952 4.740 0.003 0.000 0.242 256 N C 0.926 176.457 175.510 0.034 0.000 1.327 256 N CA 0.366 53.443 53.050 0.046 0.000 0.896 256 N CB 0.157 38.688 38.487 0.074 0.000 1.129 256 N HN 0.613 nan 8.380 nan 0.000 0.490 257 A N -1.486 121.355 122.820 0.035 0.000 1.970 257 A HA -0.094 4.227 4.320 0.003 0.000 0.216 257 A C 2.157 179.778 177.584 0.062 0.000 1.170 257 A CA 1.687 53.741 52.037 0.028 0.000 0.645 257 A CB -1.283 17.730 19.000 0.023 0.000 0.816 257 A HN 0.825 nan 8.150 nan 0.000 0.447 258 T N -0.848 113.770 114.554 0.106 0.000 2.737 258 T HA 0.001 4.352 4.350 0.003 0.000 0.265 258 T C 1.928 176.766 174.700 0.229 0.000 1.038 258 T CA 2.126 64.335 62.100 0.182 0.000 1.144 258 T CB -0.654 68.324 68.868 0.183 0.000 0.866 258 T HN 0.399 nan 8.240 nan 0.000 0.434 259 G N 1.191 110.136 108.800 0.241 0.000 2.446 259 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 259 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 259 G C 1.889 176.729 174.900 -0.099 0.000 1.168 259 G CA 0.569 45.729 45.100 0.101 0.000 0.771 259 G HN 0.521 nan 8.290 nan 0.000 0.551 260 R N 0.239 120.689 120.500 -0.082 0.000 2.105 260 R HA -0.094 4.247 4.340 0.003 0.000 0.239 260 R C 2.223 178.467 176.300 -0.093 0.000 1.135 260 R CA 1.289 57.308 56.100 -0.135 0.000 0.967 260 R CB -0.448 29.794 30.300 -0.096 0.000 0.861 260 R HN 0.456 nan 8.270 nan 0.000 0.442 261 D N 0.881 121.270 120.400 -0.019 0.000 2.117 261 D HA -0.178 4.464 4.640 0.003 0.000 0.197 261 D C 1.892 178.143 176.300 -0.080 0.000 0.987 261 D CA 0.955 54.966 54.000 0.019 0.000 0.829 261 D CB 0.183 41.073 40.800 0.149 0.000 0.961 261 D HN 0.079 nan 8.370 nan 0.000 0.460 262 L N 0.972 122.031 121.223 -0.272 0.000 2.027 262 L HA -0.106 4.236 4.340 0.003 0.000 0.206 262 L C 2.406 179.162 176.870 -0.191 0.000 1.074 262 L CA 1.230 55.777 54.840 -0.487 0.000 0.745 262 L CB -1.161 40.452 42.059 -0.744 0.000 0.898 262 L HN 0.111 nan 8.230 nan 0.000 0.433 263 L N -0.343 120.812 121.223 -0.114 0.000 2.129 263 L HA -0.240 4.101 4.340 0.003 0.000 0.212 263 L C 2.439 179.228 176.870 -0.134 0.000 1.087 263 L CA 2.017 56.790 54.840 -0.112 0.000 0.757 263 L CB -0.959 40.907 42.059 -0.323 0.000 0.896 263 L HN 0.507 nan 8.230 nan 0.000 0.434 264 Q N -0.465 119.269 119.800 -0.111 0.000 2.172 264 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 264 Q C 1.934 177.908 176.000 -0.044 0.000 0.964 264 Q CA 1.552 57.313 55.803 -0.069 0.000 0.855 264 Q CB -0.285 28.430 28.738 -0.037 0.000 0.918 264 Q HN 0.565 nan 8.270 nan 0.000 0.444 265 N N -0.624 118.049 118.700 -0.045 0.000 2.457 265 N HA -0.005 4.736 4.740 0.003 0.000 0.180 265 N C 1.251 176.752 175.510 -0.016 0.000 1.050 265 N CA 0.535 53.577 53.050 -0.013 0.000 0.906 265 N CB 0.195 38.684 38.487 0.004 0.000 0.968 265 N HN 0.310 nan 8.380 nan 0.000 0.445 266 L N -0.045 121.144 121.223 -0.057 0.000 2.249 266 L HA 0.121 4.463 4.340 0.003 0.000 0.207 266 L C 1.144 177.939 176.870 -0.125 0.000 1.090 266 L CA 0.456 55.258 54.840 -0.064 0.000 0.802 266 L CB 0.050 42.059 42.059 -0.083 0.000 0.947 266 L HN -0.004 nan 8.230 nan 0.000 0.453 267 L N 0.728 121.823 121.223 -0.214 0.000 2.968 267 L HA 0.125 4.466 4.340 0.003 0.000 0.235 267 L C 0.060 176.983 176.870 0.089 0.000 1.323 267 L CA -0.166 54.425 54.840 -0.416 0.000 1.159 267 L CB -0.319 41.462 42.059 -0.464 0.000 1.523 267 L HN 0.016 nan 8.230 nan 0.000 0.468 268 K N -0.403 120.123 120.400 0.210 0.000 2.276 268 K HA 0.135 4.457 4.320 0.003 0.000 0.283 268 K C 0.870 177.639 176.600 0.282 0.000 1.044 268 K CA -0.145 56.257 56.287 0.191 0.000 0.944 268 K CB 1.803 34.339 32.500 0.059 0.000 1.012 268 K HN 0.181 nan 8.250 nan 0.000 0.472 269 C N 1.659 121.029 119.300 0.116 0.000 2.446 269 C HA -0.098 4.364 4.460 0.003 0.000 0.277 269 C C 1.432 175.907 174.990 -0.859 0.000 1.275 269 C CA 0.256 59.149 59.018 -0.209 0.000 1.727 269 C CB -0.763 26.979 27.740 0.002 0.000 2.010 269 C HN 0.804 nan 8.230 nan 0.000 0.486 270 N N 1.765 119.932 118.700 -0.888 0.000 2.416 270 N HA 0.025 4.767 4.740 0.003 0.000 0.265 270 N C -1.227 173.911 175.510 -0.619 0.000 1.195 270 N CA -0.993 51.272 53.050 -1.308 0.000 0.943 270 N CB 1.069 39.081 38.487 -0.791 0.000 1.115 270 N HN 0.214 nan 8.380 nan 0.000 0.481 271 P HA -0.258 nan 4.420 nan 0.000 0.217 271 P C 1.347 178.579 177.300 -0.112 0.000 1.162 271 P CA 1.359 64.342 63.100 -0.195 0.000 0.901 271 P CB 0.037 31.687 31.700 -0.083 0.000 0.793 272 V N 0.336 120.187 119.914 -0.105 0.000 2.546 272 V HA -0.234 3.887 4.120 0.003 0.000 0.254 272 V C 2.520 178.590 176.094 -0.039 0.000 1.076 272 V CA 1.917 64.189 62.300 -0.046 0.000 1.087 272 V CB -1.627 30.185 31.823 -0.018 0.000 0.674 272 V HN 0.229 nan 8.190 nan 0.000 0.470 273 Q N -0.622 119.136 119.800 -0.069 0.000 2.444 273 Q HA 0.087 4.428 4.340 0.003 0.000 0.206 273 Q C 0.706 176.705 176.000 -0.003 0.000 0.948 273 Q CA -0.019 55.765 55.803 -0.031 0.000 0.946 273 Q CB 0.109 28.821 28.738 -0.044 0.000 1.027 273 Q HN 0.614 nan 8.270 nan 0.000 0.513 274 R N 1.622 122.123 120.500 0.001 0.000 2.389 274 R HA 0.195 4.537 4.340 0.003 0.000 0.295 274 R C 0.287 176.608 176.300 0.035 0.000 1.075 274 R CA -0.288 55.833 56.100 0.035 0.000 1.005 274 R CB 0.378 30.714 30.300 0.060 0.000 0.987 274 R HN 0.192 nan 8.270 nan 0.000 0.452 275 I N -0.375 120.220 120.570 0.042 0.000 2.938 275 I HA 0.099 4.271 4.170 0.003 0.000 0.285 275 I C 0.648 176.799 176.117 0.057 0.000 1.182 275 I CA -0.349 60.984 61.300 0.054 0.000 1.388 275 I CB 0.837 38.874 38.000 0.063 0.000 1.390 275 I HN 0.524 nan 8.210 nan 0.000 0.600 276 S N 3.549 119.288 115.700 0.066 0.000 2.707 276 S HA 0.650 5.122 4.470 0.003 0.000 0.276 276 S C 1.073 175.729 174.600 0.093 0.000 1.179 276 S CA -0.325 57.921 58.200 0.077 0.000 0.992 276 S CB 1.509 64.752 63.200 0.071 0.000 1.030 276 S HN 0.941 nan 8.310 nan 0.000 0.554 277 A N 0.524 123.417 122.820 0.122 0.000 1.902 277 A HA -0.064 4.258 4.320 0.003 0.000 0.217 277 A C 2.074 179.687 177.584 0.049 0.000 1.181 277 A CA 1.700 53.781 52.037 0.074 0.000 0.623 277 A CB -1.303 17.735 19.000 0.063 0.000 0.818 277 A HN 0.951 nan 8.150 nan 0.000 0.443 278 E N -0.254 119.985 120.200 0.066 0.000 2.033 278 E HA -0.247 4.105 4.350 0.003 0.000 0.199 278 E C 2.059 178.708 176.600 0.081 0.000 1.011 278 E CA 1.721 58.155 56.400 0.057 0.000 0.815 278 E CB -0.240 29.499 29.700 0.064 0.000 0.755 278 E HN 0.750 nan 8.360 nan 0.000 0.451 279 E N 0.453 120.711 120.200 0.097 0.000 2.049 279 E HA -0.269 4.083 4.350 0.003 0.000 0.198 279 E C 2.121 178.834 176.600 0.188 0.000 1.007 279 E CA 1.081 57.559 56.400 0.129 0.000 0.809 279 E CB -0.268 29.502 29.700 0.116 0.000 0.749 279 E HN 0.276 nan 8.360 nan 0.000 0.450 280 A N 1.372 124.291 122.820 0.165 0.000 1.903 280 A HA -0.224 4.098 4.320 0.003 0.000 0.219 280 A C 2.243 180.054 177.584 0.378 0.000 1.191 280 A CA 1.466 53.634 52.037 0.218 0.000 0.638 280 A CB -0.828 18.246 19.000 0.123 0.000 0.823 280 A HN 0.186 nan 8.150 nan 0.000 0.451 281 L N -0.915 120.420 121.223 0.186 0.000 2.201 281 L HA -0.143 4.199 4.340 0.003 0.000 0.212 281 L C 1.925 178.935 176.870 0.234 0.000 1.105 281 L CA 0.840 55.711 54.840 0.051 0.000 0.775 281 L CB -0.267 41.701 42.059 -0.152 0.000 0.913 281 L HN 0.422 nan 8.230 nan 0.000 0.440 282 Q N -1.153 118.789 119.800 0.237 0.000 2.247 282 Q HA 0.047 4.388 4.340 0.003 0.000 0.205 282 Q C 0.161 176.317 176.000 0.260 0.000 0.896 282 Q CA 0.160 56.091 55.803 0.214 0.000 0.950 282 Q CB -0.176 28.643 28.738 0.135 0.000 1.054 282 Q HN 0.406 nan 8.270 nan 0.000 0.482 283 H N 2.053 121.313 119.070 0.316 0.000 2.582 283 H HA 0.060 4.618 4.556 0.003 0.000 0.345 283 H C -1.458 174.015 175.328 0.241 0.000 1.104 283 H CA -1.603 54.597 56.048 0.254 0.000 1.390 283 H CB 1.623 31.526 29.762 0.236 0.000 1.461 283 H HN -0.114 nan 8.280 nan 0.000 0.551 284 P HA -0.275 nan 4.420 nan 0.000 0.218 284 P C 1.379 178.743 177.300 0.107 0.000 1.154 284 P CA 1.508 64.561 63.100 -0.079 0.000 0.872 284 P CB -0.331 31.250 31.700 -0.200 0.000 0.790 285 Y N 0.171 120.568 120.300 0.162 0.000 2.271 285 Y HA -0.168 4.384 4.550 0.003 0.000 0.284 285 Y C 0.439 176.233 175.900 -0.177 0.000 1.189 285 Y CA 1.019 59.105 58.100 -0.023 0.000 1.229 285 Y CB -0.912 37.465 38.460 -0.140 0.000 0.973 285 Y HN -0.245 nan 8.280 nan 0.000 0.537 286 F N 0.921 120.936 119.950 0.108 0.000 2.334 286 F HA 0.463 4.992 4.527 0.003 0.000 0.367 286 F C 0.200 175.977 175.800 -0.038 0.000 1.115 286 F CA -0.459 57.539 58.000 -0.004 0.000 1.116 286 F CB 1.003 40.119 39.000 0.193 0.000 1.230 286 F HN -0.245 nan 8.300 nan 0.000 0.484 287 S N 0.000 115.735 115.700 0.059 0.000 2.498 287 S HA 0.000 4.472 4.470 0.003 0.000 0.327 287 S CA 0.000 58.206 58.200 0.009 0.000 1.107 287 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517