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 1laj_1_B DATA FIRST_RESID 36 DATA SEQUENCE TQQVNRLANI ASSSAPSLQH PTFIASKKcR AGYTYTSLDV RPTRTEKDKS DATA SEQUENCE FGQRLIIPVP VSEYPKKKVS cVQVRLNPSP KFNSTIWVSL RRLDETTLLT DATA SEQUENCE SENVFKLFTD GLAVLIYQHV PTGIQPNNKI TFDMSNVGAE IGDMGKYALI DATA SEQUENCE VYSKDDVLEA DEMVIHIDIE HQRIPSASTL PV 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.698 174.700 -0.003 0.000 1.109 36 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 36 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 37 Q N -0.007 119.791 119.800 -0.003 0.000 2.376 37 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 37 Q C 1.956 177.953 176.000 -0.005 0.000 0.921 37 Q CA 0.627 56.428 55.803 -0.004 0.000 0.911 37 Q CB 0.200 28.935 28.738 -0.005 0.000 1.032 37 Q HN 0.431 nan 8.270 nan 0.000 0.510 38 Q N -0.032 119.765 119.800 -0.004 0.000 2.046 38 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 38 Q C 1.980 177.977 176.000 -0.004 0.000 0.975 38 Q CA 1.696 57.496 55.803 -0.005 0.000 0.836 38 Q CB 0.172 28.907 28.738 -0.004 0.000 0.896 38 Q HN 0.271 nan 8.270 nan 0.000 0.428 39 V N 0.478 120.390 119.914 -0.003 0.000 2.295 39 V HA -0.226 3.894 4.120 0.000 0.000 0.246 39 V C 1.946 178.038 176.094 -0.003 0.000 1.049 39 V CA 1.962 64.260 62.300 -0.003 0.000 1.024 39 V CB -0.962 30.859 31.823 -0.002 0.000 0.648 39 V HN 0.345 nan 8.190 nan 0.000 0.447 40 N N 0.081 118.780 118.700 -0.003 0.000 2.223 40 N HA -0.149 4.591 4.740 0.000 0.000 0.185 40 N C 2.001 177.508 175.510 -0.004 0.000 1.016 40 N CA 0.979 54.027 53.050 -0.003 0.000 0.863 40 N CB -0.434 38.051 38.487 -0.003 0.000 0.983 40 N HN 0.319 nan 8.380 nan 0.000 0.429 41 R N 0.309 120.806 120.500 -0.005 0.000 2.092 41 R HA -0.032 4.308 4.340 0.000 0.000 0.231 41 R C 1.693 177.990 176.300 -0.005 0.000 1.119 41 R CA 0.609 56.705 56.100 -0.006 0.000 0.970 41 R CB -0.620 29.676 30.300 -0.007 0.000 0.864 41 R HN 0.239 nan 8.270 nan 0.000 0.440 42 L N 0.799 122.019 121.223 -0.004 0.000 2.156 42 L HA -0.019 4.321 4.340 0.000 0.000 0.208 42 L C 2.299 179.167 176.870 -0.002 0.000 1.095 42 L CA 1.805 56.643 54.840 -0.004 0.000 0.770 42 L CB -1.237 40.820 42.059 -0.004 0.000 0.914 42 L HN 0.186 nan 8.230 nan 0.000 0.439 43 A N 0.019 122.838 122.820 -0.002 0.000 1.933 43 A HA -0.211 4.109 4.320 0.000 0.000 0.218 43 A C 1.922 179.507 177.584 0.001 0.000 1.175 43 A CA 1.625 53.662 52.037 -0.000 0.000 0.628 43 A CB -0.437 18.563 19.000 -0.000 0.000 0.814 43 A HN 0.492 nan 8.150 nan 0.000 0.444 44 N N 0.364 119.064 118.700 -0.001 0.000 2.106 44 N HA -0.078 4.662 4.740 0.000 0.000 0.188 44 N C 1.612 177.121 175.510 -0.001 0.000 1.029 44 N CA 1.509 54.559 53.050 -0.001 0.000 0.848 44 N CB -0.501 37.984 38.487 -0.004 0.000 1.007 44 N HN 0.533 nan 8.380 nan 0.000 0.423 45 I N 0.971 121.539 120.570 -0.003 0.000 2.226 45 I HA -0.222 3.948 4.170 0.000 0.000 0.245 45 I C 2.153 178.270 176.117 -0.000 0.000 1.100 45 I CA 0.950 62.248 61.300 -0.004 0.000 1.374 45 I CB -0.292 37.704 38.000 -0.006 0.000 1.057 45 I HN 0.087 nan 8.210 nan 0.000 0.413 46 A N -0.056 122.765 122.820 0.001 0.000 1.972 46 A HA -0.176 4.144 4.320 0.000 0.000 0.219 46 A C 2.463 180.052 177.584 0.008 0.000 1.169 46 A CA 2.017 54.056 52.037 0.004 0.000 0.635 46 A CB -0.555 18.447 19.000 0.003 0.000 0.810 46 A HN 0.387 nan 8.150 nan 0.000 0.446 47 S N -0.500 115.205 115.700 0.010 0.000 2.368 47 S HA -0.134 4.336 4.470 0.000 0.000 0.224 47 S C 2.294 176.909 174.600 0.025 0.000 1.029 47 S CA 1.382 59.592 58.200 0.017 0.000 0.988 47 S CB -0.355 62.854 63.200 0.015 0.000 0.838 47 S HN 0.699 nan 8.310 nan 0.000 0.462 48 S N 1.490 117.200 115.700 0.018 0.000 2.400 48 S HA -0.051 4.419 4.470 0.000 0.000 0.232 48 S C 0.886 175.500 174.600 0.023 0.000 1.025 48 S CA 0.957 59.168 58.200 0.018 0.000 0.993 48 S CB -0.238 62.963 63.200 0.002 0.000 0.808 48 S HN 0.429 nan 8.310 nan 0.000 0.478 49 S N 1.727 117.438 115.700 0.017 0.000 3.548 49 S HA 0.728 5.198 4.470 0.000 0.000 0.195 49 S C -0.396 174.217 174.600 0.022 0.000 1.432 49 S CA -0.009 58.202 58.200 0.017 0.000 1.087 49 S CB 0.419 63.624 63.200 0.008 0.000 1.337 49 S HN 0.651 nan 8.310 nan 0.000 0.505 50 A N 2.082 124.922 122.820 0.035 0.000 2.521 50 A HA 0.577 4.897 4.320 0.000 0.000 0.298 50 A C -3.143 174.471 177.584 0.050 0.000 1.044 50 A CA -1.356 50.701 52.037 0.033 0.000 0.911 50 A CB 0.127 19.141 19.000 0.023 0.000 1.376 50 A HN 0.291 nan 8.150 nan 0.000 0.392 51 P HA 0.134 nan 4.420 nan 0.000 0.257 51 P C 0.138 177.459 177.300 0.035 0.000 1.162 51 P CA 0.807 63.943 63.100 0.061 0.000 0.762 51 P CB 0.643 32.365 31.700 0.037 0.000 0.753 52 S N 2.371 118.094 115.700 0.038 0.000 2.608 52 S HA 0.329 4.799 4.470 0.000 0.000 0.291 52 S C 0.543 175.019 174.600 -0.207 0.000 1.146 52 S CA -0.785 57.360 58.200 -0.092 0.000 1.043 52 S CB 0.367 63.489 63.200 -0.130 0.000 1.037 52 S HN 0.419 nan 8.310 nan 0.000 0.520 53 L N 3.929 125.047 121.223 -0.175 0.000 2.930 53 L HA 0.210 4.550 4.340 0.000 0.000 0.250 53 L C 0.487 177.233 176.870 -0.208 0.000 1.320 53 L CA 0.343 55.092 54.840 -0.152 0.000 1.163 53 L CB -0.461 41.544 42.059 -0.090 0.000 1.542 53 L HN 0.690 nan 8.230 nan 0.000 0.428 54 Q N -1.163 118.404 119.800 -0.388 0.000 1.932 54 Q HA 0.224 4.564 4.340 0.000 0.000 0.191 54 Q C -0.775 175.052 176.000 -0.289 0.000 0.777 54 Q CA -0.025 55.572 55.803 -0.343 0.000 0.953 54 Q CB 0.957 29.505 28.738 -0.317 0.000 1.231 54 Q HN 0.588 nan 8.270 nan 0.000 0.418 55 H N -0.433 118.627 119.070 -0.017 0.000 2.806 55 H HA 0.264 4.821 4.556 0.000 0.000 0.367 55 H C -1.683 173.590 175.328 -0.092 0.000 1.136 55 H CA -1.683 54.342 56.048 -0.038 0.000 1.178 55 H CB 1.765 31.551 29.762 0.040 0.000 1.718 55 H HN -0.192 nan 8.280 nan 0.000 0.540 56 P HA 0.009 nan 4.420 nan 0.000 0.216 56 P C 0.426 177.697 177.300 -0.049 0.000 1.156 56 P CA 1.010 64.028 63.100 -0.137 0.000 0.855 56 P CB 0.665 32.175 31.700 -0.317 0.000 0.786 57 T N -3.041 111.494 114.554 -0.031 0.000 3.524 57 T HA 0.191 4.541 4.350 0.000 0.000 0.300 57 T C 0.173 175.044 174.700 0.285 0.000 0.872 57 T CA -0.477 61.696 62.100 0.121 0.000 0.888 57 T CB -0.588 68.361 68.868 0.135 0.000 1.216 57 T HN -0.030 nan 8.240 nan 0.000 0.724 58 F N 2.631 122.624 119.950 0.072 0.000 2.506 58 F HA 0.253 4.780 4.527 0.000 0.000 0.369 58 F C 1.055 176.757 175.800 -0.164 0.000 1.114 58 F CA -1.036 56.955 58.000 -0.016 0.000 1.121 58 F CB 0.154 39.130 39.000 -0.039 0.000 1.104 58 F HN 0.113 nan 8.300 nan 0.000 0.564 59 I N 3.560 124.170 120.570 0.066 0.000 3.292 59 I HA 0.037 4.207 4.170 0.000 0.000 0.279 59 I C 0.904 176.905 176.117 -0.193 0.000 1.268 59 I CA 0.083 61.356 61.300 -0.045 0.000 1.342 59 I CB 0.353 38.348 38.000 -0.008 0.000 1.366 59 I HN 0.623 nan 8.210 nan 0.000 0.615 60 A N 3.472 126.208 122.820 -0.140 0.000 2.407 60 A HA 0.404 4.724 4.320 0.000 0.000 0.257 60 A C 0.290 177.803 177.584 -0.119 0.000 1.131 60 A CA 0.587 52.546 52.037 -0.130 0.000 0.803 60 A CB -0.156 18.828 19.000 -0.027 0.000 1.083 60 A HN 1.080 nan 8.150 nan 0.000 0.512 61 S N -0.411 115.237 115.700 -0.087 0.000 2.666 61 S HA 0.234 4.704 4.470 0.000 0.000 0.165 61 S C -0.804 173.753 174.600 -0.073 0.000 0.865 61 S CA -0.717 57.428 58.200 -0.091 0.000 1.038 61 S CB -0.289 62.841 63.200 -0.117 0.000 1.507 61 S HN 0.794 nan 8.310 nan 0.000 0.422 62 K N 2.578 122.944 120.400 -0.057 0.000 2.295 62 K HA 0.297 4.617 4.320 0.000 0.000 0.270 62 K C 0.293 176.858 176.600 -0.059 0.000 1.011 62 K CA -0.586 55.674 56.287 -0.045 0.000 0.953 62 K CB 0.352 32.832 32.500 -0.033 0.000 0.956 62 K HN 0.629 nan 8.250 nan 0.000 0.477 63 K N -0.480 119.890 120.400 -0.050 0.000 2.090 63 K HA 0.240 4.560 4.320 0.000 0.000 0.250 63 K C 0.421 177.002 176.600 -0.032 0.000 1.004 63 K CA -0.687 55.569 56.287 -0.052 0.000 0.919 63 K CB 1.078 33.555 32.500 -0.038 0.000 1.045 63 K HN 0.788 nan 8.250 nan 0.000 0.471 64 c N 0.612 119.200 118.600 -0.020 0.000 2.470 64 c HA 0.604 5.174 4.570 0.000 0.000 0.311 64 c C -0.416 173.642 174.090 -0.054 0.000 1.387 64 c CA -0.535 55.779 56.329 -0.026 0.000 1.783 64 c CB -1.550 40.953 42.510 -0.012 0.000 2.416 64 c HN 0.774 nan 8.230 nan 0.000 0.558 65 R N 0.069 120.538 120.500 -0.051 0.000 3.197 65 R HA 0.563 4.903 4.340 0.000 0.000 0.261 65 R C -1.451 174.814 176.300 -0.058 0.000 1.015 65 R CA 0.609 56.622 56.100 -0.145 0.000 0.949 65 R CB 0.410 30.471 30.300 -0.398 0.000 1.256 65 R HN 0.514 nan 8.270 nan 0.000 0.514 66 A N 0.849 123.612 122.820 -0.094 0.000 2.320 66 A HA 0.649 4.969 4.320 0.000 0.000 0.334 66 A C 0.928 178.526 177.584 0.023 0.000 1.147 66 A CA 0.069 52.099 52.037 -0.012 0.000 0.820 66 A CB 1.130 20.118 19.000 -0.020 0.000 1.218 66 A HN 1.723 nan 8.150 nan 0.000 0.482 67 G N -0.956 107.894 108.800 0.084 0.000 2.184 67 G HA2 -0.237 3.724 3.960 0.000 0.000 0.264 67 G HA3 -0.237 3.724 3.960 0.000 0.000 0.264 67 G C -0.111 174.954 174.900 0.276 0.000 0.975 67 G CA 0.948 46.128 45.100 0.133 0.000 0.642 67 G HN 0.798 nan 8.290 nan 0.000 0.536 68 Y N 0.076 120.374 120.300 -0.003 0.000 2.446 68 Y HA 0.780 5.330 4.550 0.000 0.000 0.338 68 Y C 0.708 176.568 175.900 -0.066 0.000 1.055 68 Y CA -0.608 57.475 58.100 -0.028 0.000 1.101 68 Y CB 2.126 40.578 38.460 -0.013 0.000 1.221 68 Y HN 0.103 nan 8.280 nan 0.000 0.460 69 T N 2.488 116.964 114.554 -0.130 0.000 2.910 69 T HA 0.684 5.034 4.350 0.000 0.000 0.287 69 T C -1.376 173.083 174.700 -0.400 0.000 1.050 69 T CA -0.298 61.666 62.100 -0.226 0.000 1.011 69 T CB 0.750 69.456 68.868 -0.271 0.000 1.195 69 T HN 0.496 nan 8.240 nan 0.000 0.540 70 Y N -1.235 118.885 120.300 -0.300 0.000 2.790 70 Y HA 0.869 5.419 4.550 0.000 0.000 0.323 70 Y C -0.796 175.048 175.900 -0.093 0.000 1.230 70 Y CA -1.051 56.885 58.100 -0.273 0.000 1.121 70 Y CB 1.058 39.458 38.460 -0.099 0.000 1.328 70 Y HN 0.504 nan 8.280 nan 0.000 0.514 71 T N 0.654 115.357 114.554 0.248 0.000 3.172 71 T HA 0.448 4.798 4.350 0.000 0.000 0.320 71 T C -1.057 173.794 174.700 0.251 0.000 1.085 71 T CA -0.830 61.381 62.100 0.186 0.000 1.052 71 T CB 1.479 70.457 68.868 0.183 0.000 1.107 71 T HN 0.707 nan 8.240 nan 0.000 0.458 72 S N 1.751 117.584 115.700 0.223 0.000 2.713 72 S HA 0.868 5.338 4.470 0.000 0.000 0.283 72 S C -0.772 173.910 174.600 0.136 0.000 1.161 72 S CA -0.704 57.612 58.200 0.194 0.000 0.999 72 S CB 0.568 63.897 63.200 0.215 0.000 1.039 72 S HN 0.448 nan 8.310 nan 0.000 0.548 73 L N 1.540 122.834 121.223 0.118 0.000 2.409 73 L HA 0.522 4.862 4.340 0.000 0.000 0.262 73 L C -1.281 175.601 176.870 0.019 0.000 0.992 73 L CA -0.590 54.291 54.840 0.068 0.000 0.817 73 L CB 2.065 44.152 42.059 0.047 0.000 1.350 73 L HN 0.437 nan 8.230 nan 0.000 0.411 74 D N 0.671 121.060 120.400 -0.018 0.000 2.192 74 D HA 0.659 5.299 4.640 0.000 0.000 0.246 74 D C -0.912 175.325 176.300 -0.106 0.000 1.042 74 D CA -0.050 53.874 54.000 -0.126 0.000 0.847 74 D CB 2.187 42.950 40.800 -0.060 0.000 1.186 74 D HN 0.176 nan 8.370 nan 0.000 0.461 75 V N 1.733 121.546 119.914 -0.169 0.000 2.454 75 V HA 0.345 4.465 4.120 0.000 0.000 0.267 75 V C -0.032 176.004 176.094 -0.097 0.000 0.993 75 V CA -0.917 61.342 62.300 -0.068 0.000 0.836 75 V CB 0.688 32.511 31.823 0.000 0.000 1.055 75 V HN 0.326 nan 8.190 nan 0.000 0.452 76 R N 4.789 125.232 120.500 -0.095 0.000 2.291 76 R HA 0.435 4.775 4.340 0.000 0.000 0.333 76 R C -2.446 173.722 176.300 -0.220 0.000 1.082 76 R CA -1.260 54.758 56.100 -0.136 0.000 0.948 76 R CB 0.616 30.859 30.300 -0.095 0.000 1.009 76 R HN 0.438 nan 8.270 nan 0.000 0.460 77 P HA 0.062 nan 4.420 nan 0.000 0.279 77 P C -0.504 176.353 177.300 -0.740 0.000 1.239 77 P CA -0.516 61.983 63.100 -1.002 0.000 0.789 77 P CB 1.096 32.211 31.700 -0.975 0.000 0.933 78 T N 0.606 114.668 114.554 -0.818 0.000 2.926 78 T HA 0.175 4.525 4.350 0.000 0.000 0.307 78 T C 0.465 174.995 174.700 -0.284 0.000 1.059 78 T CA -0.724 61.180 62.100 -0.327 0.000 1.122 78 T CB 0.241 69.049 68.868 -0.100 0.000 0.972 78 T HN 0.464 nan 8.240 nan 0.000 0.545 79 R N 1.959 122.372 120.500 -0.147 0.000 2.504 79 R HA 0.252 4.592 4.340 0.000 0.000 0.291 79 R C -0.628 175.628 176.300 -0.073 0.000 0.974 79 R CA 0.268 56.308 56.100 -0.099 0.000 1.077 79 R CB -0.690 29.577 30.300 -0.054 0.000 0.926 79 R HN 0.613 nan 8.270 nan 0.000 0.407 80 T N 4.804 119.319 114.554 -0.064 0.000 2.809 80 T HA 0.208 4.558 4.350 0.000 0.000 0.284 80 T C -0.624 174.061 174.700 -0.026 0.000 0.992 80 T CA -0.749 61.339 62.100 -0.021 0.000 0.957 80 T CB 0.934 69.808 68.868 0.010 0.000 0.942 80 T HN 0.617 nan 8.240 nan 0.000 0.439 81 E N 2.012 122.202 120.200 -0.017 0.000 2.552 81 E HA -0.045 4.305 4.350 0.000 0.000 0.269 81 E C 0.520 177.085 176.600 -0.058 0.000 1.287 81 E CA 0.204 56.589 56.400 -0.025 0.000 1.120 81 E CB 0.453 30.148 29.700 -0.009 0.000 1.010 81 E HN 0.375 nan 8.360 nan 0.000 0.489 82 K N 1.373 121.742 120.400 -0.053 0.000 2.154 82 K HA -0.073 4.247 4.320 0.000 0.000 0.264 82 K C 0.524 177.061 176.600 -0.104 0.000 1.008 82 K CA 0.149 56.384 56.287 -0.087 0.000 0.937 82 K CB 0.550 33.024 32.500 -0.043 0.000 1.002 82 K HN 0.583 nan 8.250 nan 0.000 0.469 83 D N 0.732 121.001 120.400 -0.218 0.000 3.028 83 D HA -0.225 4.415 4.640 0.000 0.000 0.211 83 D C -0.415 175.889 176.300 0.006 0.000 1.136 83 D CA 1.455 55.395 54.000 -0.101 0.000 0.987 83 D CB -0.060 40.819 40.800 0.132 0.000 1.128 83 D HN 0.702 nan 8.370 nan 0.000 0.406 84 K N 0.456 120.800 120.400 -0.094 0.000 2.098 84 K HA 0.440 4.760 4.320 0.000 0.000 0.261 84 K C -0.754 175.841 176.600 -0.008 0.000 0.987 84 K CA -0.358 55.933 56.287 0.007 0.000 0.916 84 K CB 1.283 33.788 32.500 0.008 0.000 1.039 84 K HN -0.020 nan 8.250 nan 0.000 0.455 85 S N 2.447 118.199 115.700 0.087 0.000 2.532 85 S HA 0.516 4.987 4.470 0.000 0.000 0.301 85 S C -1.081 173.601 174.600 0.136 0.000 1.083 85 S CA -0.850 57.426 58.200 0.127 0.000 1.025 85 S CB 0.902 64.169 63.200 0.111 0.000 1.056 85 S HN 0.575 nan 8.310 nan 0.000 0.494 86 F N 0.691 120.644 119.950 0.005 0.000 2.546 86 F HA 0.833 5.360 4.527 0.000 0.000 0.320 86 F C -0.018 175.774 175.800 -0.014 0.000 1.076 86 F CA -0.143 57.851 58.000 -0.010 0.000 0.928 86 F CB 1.503 40.498 39.000 -0.009 0.000 1.189 86 F HN 0.812 nan 8.300 nan 0.000 0.465 87 G N 3.189 111.302 108.800 -1.145 0.000 2.718 87 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 87 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 87 G C -2.517 171.768 174.900 -1.025 0.000 1.421 87 G CA -0.696 43.861 45.100 -0.904 0.000 0.902 87 G HN 0.713 nan 8.290 nan 0.000 0.501 88 Q N 0.025 119.475 119.800 -0.584 0.000 2.331 88 Q HA 0.600 4.940 4.340 0.000 0.000 0.272 88 Q C -0.221 175.677 176.000 -0.171 0.000 1.062 88 Q CA -0.759 54.846 55.803 -0.330 0.000 0.806 88 Q CB 2.015 30.648 28.738 -0.176 0.000 1.312 88 Q HN 0.645 nan 8.270 nan 0.000 0.431 89 R N 1.955 122.383 120.500 -0.119 0.000 2.707 89 R HA 0.357 4.697 4.340 0.000 0.000 0.270 89 R C -0.468 175.807 176.300 -0.042 0.000 1.083 89 R CA -0.437 55.619 56.100 -0.074 0.000 1.182 89 R CB 0.446 30.708 30.300 -0.064 0.000 1.084 89 R HN 0.544 nan 8.270 nan 0.000 0.528 90 L N 5.437 126.649 121.223 -0.019 0.000 2.356 90 L HA 0.165 4.505 4.340 0.000 0.000 0.282 90 L C -0.265 176.600 176.870 -0.007 0.000 1.132 90 L CA 0.121 54.962 54.840 0.001 0.000 0.923 90 L CB 0.158 42.238 42.059 0.035 0.000 1.278 90 L HN 0.523 nan 8.230 nan 0.000 0.436 91 I N 2.258 122.825 120.570 -0.006 0.000 2.241 91 I HA 0.262 4.432 4.170 0.000 0.000 0.294 91 I C 0.551 176.668 176.117 0.000 0.000 1.145 91 I CA -0.649 60.646 61.300 -0.008 0.000 1.261 91 I CB -0.504 37.491 38.000 -0.007 0.000 1.475 91 I HN 0.168 nan 8.210 nan 0.000 0.533 92 I N 7.516 128.084 120.570 -0.003 0.000 3.141 92 I HA 0.042 4.212 4.170 0.000 0.000 0.295 92 I C -1.628 174.489 176.117 -0.001 0.000 1.252 92 I CA -0.568 60.731 61.300 -0.001 0.000 1.406 92 I CB -0.585 37.405 38.000 -0.016 0.000 1.333 92 I HN 0.479 nan 8.210 nan 0.000 0.594 93 P HA 0.133 nan 4.420 nan 0.000 0.283 93 P C 0.871 178.171 177.300 0.000 0.000 1.278 93 P CA -0.564 62.538 63.100 0.004 0.000 0.834 93 P CB 1.413 33.119 31.700 0.009 0.000 1.150 94 V N -1.208 118.708 119.914 0.004 0.000 2.313 94 V HA -0.158 3.962 4.120 0.000 0.000 0.253 94 V C -0.823 175.280 176.094 0.015 0.000 1.070 94 V CA 2.422 64.727 62.300 0.008 0.000 1.057 94 V CB -2.725 29.103 31.823 0.008 0.000 0.653 94 V HN 0.494 nan 8.190 nan 0.000 0.450 95 P HA 0.150 nan 4.420 nan 0.000 0.234 95 P C 1.687 178.985 177.300 -0.003 0.000 1.175 95 P CA 1.262 64.368 63.100 0.010 0.000 0.801 95 P CB 0.206 31.899 31.700 -0.012 0.000 0.891 96 V N 0.365 120.258 119.914 -0.035 0.000 2.575 96 V HA -0.094 4.026 4.120 0.000 0.000 0.242 96 V C 2.496 178.585 176.094 -0.008 0.000 1.045 96 V CA 1.559 63.806 62.300 -0.088 0.000 1.065 96 V CB -1.923 29.813 31.823 -0.145 0.000 0.717 96 V HN 0.170 nan 8.190 nan 0.000 0.467 97 S N 0.685 116.382 115.700 -0.005 0.000 2.481 97 S HA -0.266 4.204 4.470 0.000 0.000 0.253 97 S C 1.522 176.145 174.600 0.039 0.000 0.998 97 S CA 1.734 59.937 58.200 0.004 0.000 0.972 97 S CB -0.529 62.670 63.200 -0.000 0.000 0.751 97 S HN 0.638 nan 8.310 nan 0.000 0.515 98 E N -0.040 120.227 120.200 0.113 0.000 2.447 98 E HA 0.134 4.484 4.350 0.000 0.000 0.195 98 E C -0.453 176.229 176.600 0.137 0.000 1.028 98 E CA 0.346 56.823 56.400 0.128 0.000 0.876 98 E CB -0.000 29.787 29.700 0.146 0.000 0.885 98 E HN 0.771 nan 8.360 nan 0.000 0.500 99 Y N -0.105 120.150 120.300 -0.075 0.000 2.631 99 Y HA 0.280 4.830 4.550 0.000 0.000 0.361 99 Y C -1.673 174.174 175.900 -0.088 0.000 0.941 99 Y CA -2.915 55.140 58.100 -0.076 0.000 1.327 99 Y CB 0.625 39.032 38.460 -0.087 0.000 1.299 99 Y HN -0.007 nan 8.280 nan 0.000 0.578 100 P HA -0.215 nan 4.420 nan 0.000 0.219 100 P C 1.378 178.675 177.300 -0.005 0.000 1.144 100 P CA 1.462 64.560 63.100 -0.003 0.000 0.806 100 P CB 0.408 32.096 31.700 -0.020 0.000 0.771 101 K N -0.802 119.603 120.400 0.008 0.000 2.525 101 K HA 0.002 4.322 4.320 0.000 0.000 0.192 101 K C 0.483 177.095 176.600 0.019 0.000 1.029 101 K CA 0.499 56.792 56.287 0.009 0.000 1.029 101 K CB -0.136 32.367 32.500 0.005 0.000 0.814 101 K HN 0.142 nan 8.250 nan 0.000 0.503 102 K N 1.652 122.059 120.400 0.013 0.000 2.322 102 K HA 0.073 4.393 4.320 0.000 0.000 0.283 102 K C -0.132 176.458 176.600 -0.018 0.000 1.042 102 K CA -0.017 56.263 56.287 -0.012 0.000 0.958 102 K CB 0.833 33.287 32.500 -0.077 0.000 0.984 102 K HN -0.240 nan 8.250 nan 0.000 0.473 103 K N 1.123 121.535 120.400 0.019 0.000 2.154 103 K HA 0.337 4.657 4.320 0.000 0.000 0.264 103 K C -1.003 175.646 176.600 0.081 0.000 1.008 103 K CA -0.441 55.889 56.287 0.071 0.000 0.937 103 K CB 0.872 33.454 32.500 0.138 0.000 1.002 103 K HN 0.286 nan 8.250 nan 0.000 0.469 104 V N 2.847 122.848 119.914 0.145 0.000 2.513 104 V HA 0.239 4.359 4.120 0.000 0.000 0.299 104 V C 0.731 176.991 176.094 0.276 0.000 1.035 104 V CA -0.380 62.041 62.300 0.201 0.000 0.889 104 V CB 1.432 33.360 31.823 0.176 0.000 0.988 104 V HN 1.018 nan 8.190 nan 0.000 0.440 105 S N 2.144 118.067 115.700 0.372 0.000 2.357 105 S HA 0.104 4.574 4.470 0.000 0.000 0.209 105 S C 0.815 175.525 174.600 0.184 0.000 1.023 105 S CA 0.647 59.019 58.200 0.287 0.000 0.933 105 S CB 0.138 63.512 63.200 0.289 0.000 0.897 105 S HN 1.034 nan 8.310 nan 0.000 0.529 106 c N 0.561 119.266 118.600 0.175 0.000 3.161 106 c HA 0.975 5.545 4.570 0.000 0.000 0.330 106 c C -0.847 173.329 174.090 0.142 0.000 1.396 106 c CA -0.589 55.821 56.329 0.135 0.000 1.536 106 c CB 1.022 43.582 42.510 0.084 0.000 1.978 106 c HN 0.941 nan 8.230 nan 0.000 0.454 107 V N -0.844 119.158 119.914 0.147 0.000 2.610 107 V HA 0.518 4.638 4.120 0.000 0.000 0.288 107 V C -0.759 175.432 176.094 0.163 0.000 1.055 107 V CA -0.168 62.218 62.300 0.142 0.000 0.902 107 V CB 0.517 32.420 31.823 0.133 0.000 1.030 107 V HN 1.261 nan 8.190 nan 0.000 0.448 108 Q N 3.224 123.068 119.800 0.073 0.000 2.312 108 Q HA 0.763 5.103 4.340 0.000 0.000 0.236 108 Q C -1.035 174.997 176.000 0.054 0.000 0.965 108 Q CA -0.597 55.228 55.803 0.036 0.000 0.894 108 Q CB 2.093 30.798 28.738 -0.056 0.000 1.225 108 Q HN 0.864 nan 8.270 nan 0.000 0.478 109 V N 3.177 123.115 119.914 0.039 0.000 2.443 109 V HA 0.389 4.509 4.120 0.000 0.000 0.272 109 V C -0.857 175.205 176.094 -0.053 0.000 1.002 109 V CA -0.858 61.459 62.300 0.028 0.000 0.840 109 V CB 0.568 32.444 31.823 0.088 0.000 1.042 109 V HN 0.796 nan 8.190 nan 0.000 0.446 110 R N 4.530 124.988 120.500 -0.071 0.000 2.459 110 R HA 0.869 5.209 4.340 0.000 0.000 0.281 110 R C -0.825 175.385 176.300 -0.149 0.000 1.050 110 R CA -0.727 55.274 56.100 -0.166 0.000 1.055 110 R CB 1.158 31.359 30.300 -0.166 0.000 1.045 110 R HN 0.664 nan 8.270 nan 0.000 0.495 111 L N 0.193 121.218 121.223 -0.329 0.000 2.427 111 L HA 0.504 4.844 4.340 0.000 0.000 0.264 111 L C -1.305 175.337 176.870 -0.379 0.000 0.989 111 L CA -1.184 53.466 54.840 -0.316 0.000 0.865 111 L CB 1.521 43.308 42.059 -0.455 0.000 1.209 111 L HN 0.456 nan 8.230 nan 0.000 0.430 112 N N 4.288 122.937 118.700 -0.085 0.000 2.401 112 N HA 0.400 5.140 4.740 0.000 0.000 0.255 112 N C -2.493 173.040 175.510 0.038 0.000 1.110 112 N CA -1.088 52.005 53.050 0.072 0.000 0.949 112 N CB 0.815 39.430 38.487 0.214 0.000 1.110 112 N HN 0.421 nan 8.380 nan 0.000 0.490 113 P HA 0.174 nan 4.420 nan 0.000 0.284 113 P C -0.283 177.092 177.300 0.124 0.000 1.258 113 P CA -0.672 62.421 63.100 -0.012 0.000 0.824 113 P CB 1.125 32.820 31.700 -0.007 0.000 1.038 114 S N 1.954 117.718 115.700 0.106 0.000 2.645 114 S HA 0.371 4.841 4.470 0.000 0.000 0.266 114 S C -1.629 173.053 174.600 0.137 0.000 1.258 114 S CA -1.180 57.085 58.200 0.108 0.000 0.990 114 S CB -0.069 63.173 63.200 0.071 0.000 0.967 114 S HN 0.212 nan 8.310 nan 0.000 0.556 115 P HA 0.028 nan 4.420 nan 0.000 0.223 115 P C 1.132 178.453 177.300 0.035 0.000 1.151 115 P CA 0.704 63.849 63.100 0.075 0.000 0.787 115 P CB 0.050 31.785 31.700 0.059 0.000 0.788 116 K N -0.375 120.053 120.400 0.045 0.000 2.504 116 K HA -0.053 4.267 4.320 0.000 0.000 0.195 116 K C 0.219 176.828 176.600 0.014 0.000 1.036 116 K CA -0.139 56.161 56.287 0.020 0.000 0.984 116 K CB -0.705 31.814 32.500 0.031 0.000 0.788 116 K HN 0.078 nan 8.250 nan 0.000 0.488 117 F N 3.544 123.421 119.950 -0.121 0.000 2.495 117 F HA -0.055 4.472 4.527 0.000 0.000 0.370 117 F C 1.193 176.780 175.800 -0.354 0.000 1.117 117 F CA -0.147 57.762 58.000 -0.151 0.000 1.060 117 F CB -0.279 38.676 39.000 -0.074 0.000 1.065 117 F HN 0.139 nan 8.300 nan 0.000 0.571 118 N N 2.457 120.843 118.700 -0.524 0.000 2.510 118 N HA -0.038 4.702 4.740 0.000 0.000 0.186 118 N C 0.857 176.099 175.510 -0.447 0.000 1.051 118 N CA 0.090 52.838 53.050 -0.503 0.000 0.877 118 N CB -0.125 38.273 38.487 -0.148 0.000 1.183 118 N HN 0.453 nan 8.380 nan 0.000 0.443 119 S N 0.486 116.029 115.700 -0.261 0.000 2.612 119 S HA 0.213 4.683 4.470 0.000 0.000 0.253 119 S C -0.063 174.547 174.600 0.018 0.000 1.346 119 S CA 0.227 58.409 58.200 -0.030 0.000 0.976 119 S CB 0.326 63.614 63.200 0.147 0.000 0.949 119 S HN 0.594 nan 8.310 nan 0.000 0.584 120 T N 0.962 115.632 114.554 0.193 0.000 2.879 120 T HA 0.640 4.990 4.350 0.000 0.000 0.290 120 T C -0.613 174.295 174.700 0.347 0.000 0.993 120 T CA -0.839 61.448 62.100 0.312 0.000 0.975 120 T CB 0.940 69.928 68.868 0.200 0.000 0.981 120 T HN 0.624 nan 8.240 nan 0.000 0.439 121 I N -0.363 120.484 120.570 0.461 0.000 2.969 121 I HA 0.776 4.946 4.170 0.000 0.000 0.307 121 I C -2.050 174.446 176.117 0.631 0.000 1.149 121 I CA -1.272 60.300 61.300 0.453 0.000 1.008 121 I CB 1.956 40.155 38.000 0.331 0.000 1.232 121 I HN 0.687 nan 8.210 nan 0.000 0.435 122 W N 3.823 125.289 121.300 0.278 0.000 2.551 122 W HA 0.746 5.406 4.660 0.000 0.000 0.330 122 W C -0.239 176.461 176.519 0.303 0.000 1.063 122 W CA -0.922 56.524 57.345 0.168 0.000 1.222 122 W CB 1.457 30.875 29.460 -0.070 0.000 1.349 122 W HN 0.528 nan 8.180 nan 0.000 0.536 123 V N 0.127 120.306 119.914 0.441 0.000 3.087 123 V HA 0.904 5.024 4.120 0.000 0.000 0.306 123 V C -0.590 175.736 176.094 0.387 0.000 1.187 123 V CA -0.731 61.818 62.300 0.414 0.000 0.999 123 V CB 1.394 33.373 31.823 0.259 0.000 1.049 123 V HN 0.612 nan 8.190 nan 0.000 0.431 124 S N 2.326 118.237 115.700 0.353 0.000 2.862 124 S HA 0.908 5.378 4.470 0.000 0.000 0.300 124 S C -2.395 172.197 174.600 -0.014 0.000 1.240 124 S CA 0.166 58.535 58.200 0.280 0.000 1.025 124 S CB 1.378 64.825 63.200 0.412 0.000 1.340 124 S HN 2.609 nan 8.310 nan 0.000 0.544 125 L N -0.201 120.890 121.223 -0.221 0.000 2.940 125 L HA 0.745 5.085 4.340 0.000 0.000 0.247 125 L C -1.117 175.514 176.870 -0.398 0.000 0.970 125 L CA -0.690 53.950 54.840 -0.333 0.000 1.003 125 L CB 0.243 42.056 42.059 -0.410 0.000 1.552 125 L HN 1.050 nan 8.230 nan 0.000 0.432 126 R N -0.177 120.168 120.500 -0.259 0.000 2.829 126 R HA 0.647 4.987 4.340 0.000 0.000 0.267 126 R C -0.828 175.489 176.300 0.028 0.000 1.051 126 R CA -1.104 54.862 56.100 -0.223 0.000 0.927 126 R CB 1.600 31.832 30.300 -0.113 0.000 1.292 126 R HN 0.811 nan 8.270 nan 0.000 0.445 127 R N 1.122 121.743 120.500 0.202 0.000 2.734 127 R HA 0.201 4.541 4.340 0.000 0.000 0.266 127 R C -0.773 175.605 176.300 0.130 0.000 1.044 127 R CA 0.135 56.472 56.100 0.394 0.000 1.128 127 R CB 0.423 30.908 30.300 0.307 0.000 1.010 127 R HN 0.383 nan 8.270 nan 0.000 0.461 128 L N 1.984 123.245 121.223 0.062 0.000 2.409 128 L HA 0.367 4.707 4.340 0.000 0.000 0.255 128 L C -1.156 175.701 176.870 -0.023 0.000 1.027 128 L CA -0.369 54.472 54.840 0.001 0.000 0.834 128 L CB 2.548 44.596 42.059 -0.018 0.000 1.426 128 L HN 0.846 nan 8.230 nan 0.000 0.411 129 D N 1.198 121.580 120.400 -0.030 0.000 2.938 129 D HA 0.179 4.819 4.640 0.000 0.000 0.369 129 D C 0.419 176.697 176.300 -0.037 0.000 1.301 129 D CA -0.099 53.881 54.000 -0.032 0.000 0.805 129 D CB 1.203 41.988 40.800 -0.025 0.000 1.161 129 D HN 0.443 nan 8.370 nan 0.000 0.474 130 E N 0.054 120.228 120.200 -0.044 0.000 4.392 130 E HA -0.428 3.922 4.350 0.000 0.000 0.198 130 E C 1.841 178.414 176.600 -0.044 0.000 1.348 130 E CA 3.078 59.450 56.400 -0.046 0.000 2.200 130 E CB -1.843 27.832 29.700 -0.041 0.000 1.923 130 E HN 0.463 nan 8.360 nan 0.000 0.270 131 T N -0.145 114.388 114.554 -0.036 0.000 2.565 131 T HA -0.268 4.082 4.350 0.000 0.000 0.265 131 T C 1.069 175.747 174.700 -0.037 0.000 1.082 131 T CA 2.659 64.740 62.100 -0.032 0.000 1.173 131 T CB -1.784 67.068 68.868 -0.026 0.000 0.864 131 T HN 0.528 nan 8.240 nan 0.000 0.425 132 T N 3.642 118.173 114.554 -0.038 0.000 2.765 132 T HA 0.255 4.605 4.350 0.000 0.000 0.275 132 T C -0.040 174.625 174.700 -0.057 0.000 1.007 132 T CA -0.415 61.658 62.100 -0.044 0.000 1.175 132 T CB -0.151 68.690 68.868 -0.046 0.000 0.993 132 T HN 0.320 nan 8.240 nan 0.000 0.510 133 L N 4.535 125.724 121.223 -0.056 0.000 2.317 133 L HA 0.333 4.673 4.340 0.000 0.000 0.281 133 L C 1.214 178.032 176.870 -0.087 0.000 1.024 133 L CA -0.928 53.873 54.840 -0.065 0.000 0.810 133 L CB 1.530 43.560 42.059 -0.047 0.000 1.240 133 L HN 0.821 nan 8.230 nan 0.000 0.427 134 L N 1.474 122.634 121.223 -0.105 0.000 3.249 134 L HA -0.002 4.338 4.340 0.000 0.000 0.268 134 L C 1.043 177.841 176.870 -0.120 0.000 1.158 134 L CA 0.215 54.972 54.840 -0.138 0.000 0.905 134 L CB -1.509 40.468 42.059 -0.136 0.000 1.211 134 L HN 0.617 nan 8.230 nan 0.000 0.435 135 T N -1.301 113.197 114.554 -0.093 0.000 2.902 135 T HA 0.074 4.424 4.350 0.000 0.000 0.301 135 T C 1.501 176.134 174.700 -0.111 0.000 1.012 135 T CA 0.547 62.610 62.100 -0.062 0.000 1.151 135 T CB 0.867 69.718 68.868 -0.029 0.000 0.946 135 T HN 0.508 nan 8.240 nan 0.000 0.542 136 S N 3.840 119.489 115.700 -0.085 0.000 2.412 136 S HA -0.312 4.158 4.470 0.000 0.000 0.246 136 S C 1.855 176.274 174.600 -0.303 0.000 1.073 136 S CA 2.467 60.545 58.200 -0.204 0.000 1.186 136 S CB -0.610 62.650 63.200 0.101 0.000 1.084 136 S HN 1.022 nan 8.310 nan 0.000 0.434 137 E N 1.926 122.184 120.200 0.097 0.000 2.086 137 E HA -0.229 4.121 4.350 0.000 0.000 0.200 137 E C 1.775 178.433 176.600 0.097 0.000 1.012 137 E CA 1.696 58.252 56.400 0.260 0.000 0.812 137 E CB -0.597 29.198 29.700 0.160 0.000 0.743 137 E HN 0.358 nan 8.360 nan 0.000 0.453 138 N N 0.564 119.242 118.700 -0.036 0.000 2.069 138 N HA -0.149 4.592 4.740 0.000 0.000 0.191 138 N C 1.892 177.307 175.510 -0.158 0.000 1.031 138 N CA 1.731 54.738 53.050 -0.071 0.000 0.852 138 N CB -0.302 38.131 38.487 -0.091 0.000 1.018 138 N HN 0.157 nan 8.380 nan 0.000 0.423 139 V N 1.546 121.252 119.914 -0.346 0.000 2.218 139 V HA -0.313 3.807 4.120 0.000 0.000 0.251 139 V C 2.054 177.864 176.094 -0.472 0.000 1.057 139 V CA 2.058 63.999 62.300 -0.598 0.000 1.022 139 V CB -1.050 30.239 31.823 -0.890 0.000 0.645 139 V HN 0.203 nan 8.190 nan 0.000 0.451 140 F N 0.004 119.881 119.950 -0.121 0.000 2.045 140 F HA -0.299 4.228 4.527 0.000 0.000 0.297 140 F C 2.558 178.419 175.800 0.101 0.000 1.114 140 F CA 2.150 60.201 58.000 0.084 0.000 1.207 140 F CB -0.762 38.243 39.000 0.009 0.000 0.964 140 F HN 0.024 nan 8.300 nan 0.000 0.486 141 K N 1.104 121.636 120.400 0.220 0.000 2.081 141 K HA -0.281 4.039 4.320 0.000 0.000 0.222 141 K C 1.973 178.647 176.600 0.124 0.000 1.055 141 K CA 2.804 59.172 56.287 0.134 0.000 0.954 141 K CB -0.882 31.657 32.500 0.064 0.000 0.732 141 K HN 0.464 nan 8.250 nan 0.000 0.458 142 L N -3.140 118.127 121.223 0.074 0.000 2.068 142 L HA 0.045 4.385 4.340 0.000 0.000 0.204 142 L C 2.554 179.550 176.870 0.210 0.000 1.076 142 L CA 1.060 55.949 54.840 0.082 0.000 0.753 142 L CB -1.087 40.968 42.059 -0.006 0.000 0.910 142 L HN 0.019 nan 8.230 nan 0.000 0.439 143 F N 2.074 122.079 119.950 0.092 0.000 2.082 143 F HA -0.270 4.258 4.527 0.000 0.000 0.298 143 F C 1.589 177.474 175.800 0.142 0.000 1.091 143 F CA 1.411 59.500 58.000 0.148 0.000 1.230 143 F CB -0.266 38.879 39.000 0.241 0.000 0.983 143 F HN 0.317 nan 8.300 nan 0.000 0.485 144 T N -0.690 114.080 114.554 0.360 0.000 3.579 144 T HA 0.403 4.753 4.350 0.000 0.000 0.328 144 T C -0.948 173.838 174.700 0.144 0.000 1.481 144 T CA -0.249 61.982 62.100 0.218 0.000 1.144 144 T CB 0.105 69.102 68.868 0.215 0.000 1.205 144 T HN 0.458 nan 8.240 nan 0.000 0.812 145 D N 0.072 120.543 120.400 0.119 0.000 2.871 145 D HA 0.270 4.910 4.640 0.000 0.000 0.330 145 D C 0.169 176.513 176.300 0.074 0.000 1.364 145 D CA -0.703 53.348 54.000 0.084 0.000 0.759 145 D CB -0.135 40.713 40.800 0.081 0.000 1.325 145 D HN 0.342 nan 8.370 nan 0.000 0.452 146 G N 0.259 109.092 108.800 0.056 0.000 2.444 146 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 146 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 146 G C -0.206 174.730 174.900 0.061 0.000 0.814 146 G CA 0.505 45.634 45.100 0.048 0.000 1.820 146 G HN 0.740 nan 8.290 nan 0.000 0.453 147 L N 0.656 121.920 121.223 0.068 0.000 3.490 147 L HA 0.448 4.788 4.340 0.000 0.000 0.238 147 L C -0.239 176.691 176.870 0.100 0.000 0.998 147 L CA -0.601 54.297 54.840 0.096 0.000 1.044 147 L CB 0.627 42.759 42.059 0.121 0.000 1.618 147 L HN 0.600 nan 8.230 nan 0.000 0.438 148 A N 3.135 126.023 122.820 0.113 0.000 2.425 148 A HA 0.646 4.967 4.320 0.000 0.000 0.249 148 A C -0.610 177.059 177.584 0.141 0.000 1.084 148 A CA -0.091 51.974 52.037 0.048 0.000 0.781 148 A CB 0.899 19.829 19.000 -0.116 0.000 1.019 148 A HN 0.546 nan 8.150 nan 0.000 0.490 149 V N 2.885 122.808 119.914 0.016 0.000 2.932 149 V HA 0.423 4.543 4.120 0.000 0.000 0.307 149 V C -1.126 174.912 176.094 -0.093 0.000 1.147 149 V CA -0.610 61.703 62.300 0.021 0.000 0.951 149 V CB 1.903 33.663 31.823 -0.106 0.000 1.031 149 V HN 0.921 nan 8.190 nan 0.000 0.426 150 L N 6.374 127.586 121.223 -0.019 0.000 2.329 150 L HA 0.751 5.091 4.340 0.000 0.000 0.279 150 L C -0.745 176.100 176.870 -0.041 0.000 1.014 150 L CA -0.377 54.439 54.840 -0.040 0.000 0.814 150 L CB 1.655 43.732 42.059 0.030 0.000 1.257 150 L HN 0.590 nan 8.230 nan 0.000 0.424 151 I N 2.580 123.105 120.570 -0.076 0.000 2.404 151 I HA 0.437 4.607 4.170 0.000 0.000 0.293 151 I C -1.613 174.622 176.117 0.197 0.000 0.992 151 I CA -1.054 60.238 61.300 -0.013 0.000 1.149 151 I CB 0.698 38.554 38.000 -0.239 0.000 1.315 151 I HN 0.697 nan 8.210 nan 0.000 0.446 152 Y N 4.745 125.147 120.300 0.169 0.000 2.363 152 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 152 Y C -0.191 175.927 175.900 0.363 0.000 0.984 152 Y CA -0.277 57.953 58.100 0.216 0.000 1.248 152 Y CB 1.471 40.019 38.460 0.147 0.000 1.116 152 Y HN 0.785 nan 8.280 nan 0.000 0.470 153 Q N 3.560 123.392 119.800 0.054 0.000 2.266 153 Q HA 0.246 4.586 4.340 0.000 0.000 0.261 153 Q C -1.133 174.878 176.000 0.018 0.000 0.985 153 Q CA -0.896 54.963 55.803 0.094 0.000 0.873 153 Q CB 1.040 29.799 28.738 0.035 0.000 1.306 153 Q HN 0.789 nan 8.270 nan 0.000 0.447 154 H N 3.411 122.379 119.070 -0.170 0.000 2.782 154 H HA 0.350 4.906 4.556 0.000 0.000 0.285 154 H C -0.579 174.658 175.328 -0.151 0.000 1.093 154 H CA -0.704 55.181 56.048 -0.272 0.000 1.410 154 H CB 0.538 29.965 29.762 -0.558 0.000 1.439 154 H HN 0.475 nan 8.280 nan 0.000 0.469 155 V N 3.857 123.635 119.914 -0.227 0.000 2.966 155 V HA 0.388 4.508 4.120 0.000 0.000 0.317 155 V C -2.129 173.744 176.094 -0.368 0.000 1.070 155 V CA -1.674 60.474 62.300 -0.255 0.000 1.008 155 V CB 1.981 33.733 31.823 -0.119 0.000 1.070 155 V HN 0.673 nan 8.190 nan 0.000 0.457 156 P HA 0.080 nan 4.420 nan 0.000 0.221 156 P C 0.727 177.973 177.300 -0.091 0.000 1.152 156 P CA 0.775 63.754 63.100 -0.201 0.000 0.851 156 P CB -0.126 31.478 31.700 -0.160 0.000 0.833 157 T N -0.890 113.623 114.554 -0.069 0.000 4.578 157 T HA 0.467 4.817 4.350 0.000 0.000 0.236 157 T C 1.061 175.753 174.700 -0.012 0.000 1.038 157 T CA 0.136 62.215 62.100 -0.034 0.000 1.067 157 T CB -1.077 67.773 68.868 -0.030 0.000 1.390 157 T HN 0.427 nan 8.240 nan 0.000 1.076 158 G N 1.732 110.534 108.800 0.003 0.000 2.669 158 G HA2 -0.048 3.912 3.960 0.000 0.000 0.250 158 G HA3 -0.048 3.912 3.960 0.000 0.000 0.250 158 G C -0.750 174.190 174.900 0.068 0.000 1.247 158 G CA -0.101 45.019 45.100 0.032 0.000 0.958 158 G HN 0.970 nan 8.290 nan 0.000 0.559 159 I N -0.131 120.494 120.570 0.091 0.000 2.828 159 I HA 0.449 4.619 4.170 0.000 0.000 0.295 159 I C 0.034 176.227 176.117 0.127 0.000 1.459 159 I CA -0.827 60.565 61.300 0.154 0.000 1.015 159 I CB 1.746 39.913 38.000 0.278 0.000 1.345 159 I HN 0.826 nan 8.210 nan 0.000 0.449 160 Q N 6.321 126.136 119.800 0.026 0.000 2.394 160 Q HA -0.008 4.332 4.340 0.000 0.000 0.347 160 Q C -1.960 174.129 176.000 0.148 0.000 1.144 160 Q CA -0.122 55.629 55.803 -0.086 0.000 1.050 160 Q CB 0.577 28.936 28.738 -0.631 0.000 1.188 160 Q HN 0.436 nan 8.270 nan 0.000 0.406 161 P HA -0.095 nan 4.420 nan 0.000 0.195 161 P C -0.411 177.029 177.300 0.234 0.000 1.172 161 P CA 0.393 63.618 63.100 0.207 0.000 0.850 161 P CB -0.475 31.293 31.700 0.113 0.000 0.699 162 N N 2.661 121.438 118.700 0.129 0.000 2.211 162 N HA -0.139 4.601 4.740 0.000 0.000 0.283 162 N C 0.430 176.033 175.510 0.156 0.000 1.393 162 N CA 0.441 53.540 53.050 0.082 0.000 0.954 162 N CB -1.343 37.166 38.487 0.037 0.000 1.349 162 N HN 0.374 nan 8.380 nan 0.000 0.491 163 N N 0.941 119.649 118.700 0.013 0.000 2.184 163 N HA -0.033 4.707 4.740 0.000 0.000 0.206 163 N C -0.650 174.699 175.510 -0.268 0.000 1.151 163 N CA -0.195 52.752 53.050 -0.172 0.000 0.878 163 N CB 0.538 38.678 38.487 -0.579 0.000 1.014 163 N HN 0.597 nan 8.380 nan 0.000 0.512 164 K N 0.525 120.822 120.400 -0.172 0.000 2.281 164 K HA 0.664 4.985 4.320 0.000 0.000 0.242 164 K C -1.057 175.475 176.600 -0.112 0.000 0.971 164 K CA -0.888 55.308 56.287 -0.152 0.000 0.834 164 K CB 2.695 35.099 32.500 -0.160 0.000 1.181 164 K HN 0.056 nan 8.250 nan 0.000 0.435 165 I N -0.077 120.428 120.570 -0.108 0.000 2.842 165 I HA 0.271 4.441 4.170 0.000 0.000 0.297 165 I C -1.738 174.265 176.117 -0.190 0.000 1.380 165 I CA -0.120 61.076 61.300 -0.175 0.000 1.018 165 I CB 2.630 40.528 38.000 -0.170 0.000 1.311 165 I HN 0.845 nan 8.210 nan 0.000 0.439 166 T N 4.198 118.549 114.554 -0.338 0.000 2.907 166 T HA 0.702 5.052 4.350 0.000 0.000 0.292 166 T C -1.030 173.387 174.700 -0.472 0.000 1.043 166 T CA -0.524 61.440 62.100 -0.228 0.000 1.003 166 T CB 1.513 70.308 68.868 -0.121 0.000 1.084 166 T HN 0.295 nan 8.240 nan 0.000 0.483 167 F N 0.451 120.376 119.950 -0.041 0.000 2.551 167 F HA 0.492 5.019 4.527 0.000 0.000 0.316 167 F C 0.059 175.840 175.800 -0.032 0.000 1.089 167 F CA -1.083 56.887 58.000 -0.050 0.000 0.915 167 F CB 1.757 40.706 39.000 -0.084 0.000 1.186 167 F HN 0.537 nan 8.300 nan 0.000 0.456 168 D N 3.328 123.810 120.400 0.137 0.000 2.192 168 D HA 0.338 4.978 4.640 0.000 0.000 0.246 168 D C 0.021 176.378 176.300 0.094 0.000 1.042 168 D CA -0.342 53.714 54.000 0.094 0.000 0.847 168 D CB 1.503 42.333 40.800 0.050 0.000 1.186 168 D HN 0.537 nan 8.370 nan 0.000 0.461 169 M N 1.759 121.425 119.600 0.109 0.000 2.306 169 M HA 0.072 4.552 4.480 0.000 0.000 0.292 169 M C 1.593 177.964 176.300 0.117 0.000 1.018 169 M CA -0.325 55.050 55.300 0.125 0.000 1.007 169 M CB -0.108 32.595 32.600 0.172 0.000 1.510 169 M HN 0.103 nan 8.290 nan 0.000 0.537 170 S N 3.433 119.193 115.700 0.100 0.000 2.427 170 S HA -0.234 4.236 4.470 0.000 0.000 0.231 170 S C 1.605 176.249 174.600 0.074 0.000 1.045 170 S CA 2.716 60.967 58.200 0.085 0.000 1.154 170 S CB -0.882 62.349 63.200 0.052 0.000 1.093 170 S HN 0.711 nan 8.310 nan 0.000 0.422 171 N N 2.123 120.858 118.700 0.058 0.000 2.011 171 N HA -0.155 4.585 4.740 0.000 0.000 0.199 171 N C 1.444 176.990 175.510 0.061 0.000 1.047 171 N CA 1.733 54.813 53.050 0.051 0.000 0.863 171 N CB -1.251 37.262 38.487 0.042 0.000 1.056 171 N HN 0.276 nan 8.380 nan 0.000 0.427 172 V N -0.541 119.418 119.914 0.074 0.000 2.439 172 V HA -0.084 4.036 4.120 0.000 0.000 0.253 172 V C 1.274 177.420 176.094 0.087 0.000 1.074 172 V CA 1.452 63.805 62.300 0.088 0.000 1.076 172 V CB -1.941 29.957 31.823 0.126 0.000 0.664 172 V HN 0.857 nan 8.190 nan 0.000 0.461 173 G N -0.018 108.837 108.800 0.091 0.000 3.115 173 G HA2 0.204 4.164 3.960 0.000 0.000 0.291 173 G HA3 0.204 4.164 3.960 0.000 0.000 0.291 173 G C -0.408 174.548 174.900 0.092 0.000 1.012 173 G CA -0.175 44.975 45.100 0.083 0.000 0.929 173 G HN 1.290 nan 8.290 nan 0.000 0.413 174 A N 2.314 125.201 122.820 0.112 0.000 2.319 174 A HA 0.858 5.178 4.320 0.000 0.000 0.310 174 A C 0.070 177.701 177.584 0.078 0.000 1.152 174 A CA -0.338 51.765 52.037 0.109 0.000 0.783 174 A CB 1.363 20.479 19.000 0.194 0.000 1.184 174 A HN 0.772 nan 8.150 nan 0.000 0.474 175 E N 1.515 121.733 120.200 0.030 0.000 2.280 175 E HA 0.401 4.751 4.350 0.000 0.000 0.264 175 E C 0.786 177.382 176.600 -0.008 0.000 1.064 175 E CA -0.702 55.705 56.400 0.012 0.000 0.900 175 E CB 0.608 30.305 29.700 -0.005 0.000 1.123 175 E HN 0.512 nan 8.360 nan 0.000 0.418 176 I N 1.658 122.212 120.570 -0.027 0.000 2.151 176 I HA -0.184 3.986 4.170 0.000 0.000 0.243 176 I C 2.011 178.099 176.117 -0.048 0.000 1.080 176 I CA 1.772 63.042 61.300 -0.050 0.000 1.339 176 I CB -1.571 36.374 38.000 -0.092 0.000 1.039 176 I HN 0.782 nan 8.210 nan 0.000 0.409 177 G N 0.201 108.972 108.800 -0.048 0.000 2.440 177 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 177 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 177 G C 1.316 176.162 174.900 -0.089 0.000 1.154 177 G CA 1.116 46.182 45.100 -0.058 0.000 0.767 177 G HN 0.334 nan 8.290 nan 0.000 0.552 178 D N 0.072 120.408 120.400 -0.106 0.000 2.172 178 D HA -0.170 4.470 4.640 0.000 0.000 0.196 178 D C 2.438 178.563 176.300 -0.293 0.000 0.999 178 D CA 1.075 54.956 54.000 -0.198 0.000 0.856 178 D CB -0.186 40.509 40.800 -0.174 0.000 0.934 178 D HN 0.118 nan 8.370 nan 0.000 0.453 179 M N 0.293 119.801 119.600 -0.153 0.000 2.151 179 M HA -0.147 4.333 4.480 0.000 0.000 0.256 179 M C 2.425 178.659 176.300 -0.110 0.000 1.072 179 M CA 1.998 57.254 55.300 -0.074 0.000 1.090 179 M CB -1.478 31.131 32.600 0.014 0.000 1.294 179 M HN 0.164 nan 8.290 nan 0.000 0.415 180 G N -0.916 107.826 108.800 -0.096 0.000 2.596 180 G HA2 -0.384 3.576 3.960 0.000 0.000 0.223 180 G HA3 -0.384 3.576 3.960 0.000 0.000 0.223 180 G C 1.614 176.446 174.900 -0.113 0.000 1.120 180 G CA 1.864 46.914 45.100 -0.084 0.000 0.752 180 G HN 0.507 nan 8.290 nan 0.000 0.596 181 K N -0.235 120.040 120.400 -0.209 0.000 2.032 181 K HA -0.071 4.249 4.320 0.000 0.000 0.209 181 K C 0.957 177.470 176.600 -0.146 0.000 1.048 181 K CA 0.575 56.719 56.287 -0.237 0.000 0.927 181 K CB -0.394 31.867 32.500 -0.398 0.000 0.712 181 K HN 0.503 nan 8.250 nan 0.000 0.441 182 Y N -0.489 119.773 120.300 -0.063 0.000 2.258 182 Y HA 0.346 4.896 4.550 0.000 0.000 0.345 182 Y C 0.198 176.037 175.900 -0.101 0.000 1.303 182 Y CA -0.722 57.325 58.100 -0.088 0.000 1.537 182 Y CB 0.853 39.256 38.460 -0.095 0.000 1.383 182 Y HN 0.212 nan 8.280 nan 0.000 0.606 183 A N 1.060 123.921 122.820 0.069 0.000 2.583 183 A HA 0.447 4.767 4.320 0.000 0.000 0.298 183 A C -1.990 175.531 177.584 -0.105 0.000 1.055 183 A CA -0.770 51.242 52.037 -0.041 0.000 0.714 183 A CB 0.735 19.692 19.000 -0.071 0.000 1.277 183 A HN 0.669 nan 8.150 nan 0.000 0.406 184 L N 2.791 123.946 121.223 -0.113 0.000 2.375 184 L HA 0.889 5.229 4.340 0.000 0.000 0.271 184 L C -0.274 176.524 176.870 -0.120 0.000 1.107 184 L CA -0.166 54.609 54.840 -0.108 0.000 0.806 184 L CB 0.987 43.012 42.059 -0.057 0.000 1.146 184 L HN 1.012 nan 8.230 nan 0.000 0.447 185 I N 2.884 123.421 120.570 -0.055 0.000 3.108 185 I HA 0.904 5.074 4.170 0.000 0.000 0.312 185 I C -1.363 174.833 176.117 0.132 0.000 1.095 185 I CA -0.696 60.581 61.300 -0.039 0.000 1.000 185 I CB 2.412 40.345 38.000 -0.111 0.000 1.229 185 I HN 0.408 nan 8.210 nan 0.000 0.454 186 V N 3.031 123.057 119.914 0.186 0.000 3.000 186 V HA 0.382 4.502 4.120 0.000 0.000 0.300 186 V C -1.771 174.535 176.094 0.352 0.000 1.251 186 V CA -0.508 61.984 62.300 0.321 0.000 0.972 186 V CB 1.644 33.667 31.823 0.333 0.000 1.065 186 V HN 0.823 nan 8.190 nan 0.000 0.431 187 Y N 2.265 122.731 120.300 0.276 0.000 2.329 187 Y HA 0.615 5.165 4.550 0.000 0.000 0.328 187 Y C 0.176 176.164 175.900 0.147 0.000 0.992 187 Y CA -0.453 57.755 58.100 0.179 0.000 1.151 187 Y CB 2.114 40.709 38.460 0.226 0.000 1.150 187 Y HN 0.662 nan 8.280 nan 0.000 0.450 188 S N 6.589 122.026 115.700 -0.439 0.000 2.494 188 S HA 0.122 4.592 4.470 0.000 0.000 0.312 188 S C 1.235 175.491 174.600 -0.574 0.000 1.121 188 S CA -0.283 57.731 58.200 -0.310 0.000 1.068 188 S CB 0.039 63.141 63.200 -0.163 0.000 1.141 188 S HN 0.936 nan 8.310 nan 0.000 0.527 189 K N 3.317 123.512 120.400 -0.342 0.000 2.211 189 K HA -0.067 4.253 4.320 0.000 0.000 0.203 189 K C 0.167 176.722 176.600 -0.075 0.000 1.050 189 K CA 1.440 57.613 56.287 -0.190 0.000 0.945 189 K CB 0.161 32.678 32.500 0.028 0.000 0.732 189 K HN 0.611 nan 8.250 nan 0.000 0.451 190 D N -0.117 120.259 120.400 -0.041 0.000 3.051 190 D HA -0.073 4.567 4.640 0.000 0.000 0.216 190 D C -0.059 176.229 176.300 -0.020 0.000 1.454 190 D CA -0.192 53.801 54.000 -0.011 0.000 1.400 190 D CB -0.935 39.877 40.800 0.020 0.000 0.975 190 D HN 0.225 nan 8.370 nan 0.000 0.212 191 D N 1.445 121.842 120.400 -0.005 0.000 2.364 191 D HA -0.063 4.577 4.640 0.000 0.000 0.236 191 D C -0.061 176.231 176.300 -0.014 0.000 1.221 191 D CA 0.047 54.043 54.000 -0.006 0.000 0.891 191 D CB 1.118 41.916 40.800 -0.004 0.000 1.190 191 D HN -0.196 nan 8.370 nan 0.000 0.449 192 V N 3.949 123.856 119.914 -0.012 0.000 2.149 192 V HA 0.019 4.139 4.120 0.000 0.000 0.245 192 V C 0.659 176.749 176.094 -0.007 0.000 1.349 192 V CA -0.378 61.911 62.300 -0.018 0.000 1.289 192 V CB -0.662 31.153 31.823 -0.014 0.000 1.401 192 V HN 0.443 nan 8.190 nan 0.000 0.501 193 L N 4.050 125.274 121.223 0.002 0.000 2.862 193 L HA -0.063 4.277 4.340 0.000 0.000 0.297 193 L C 0.610 177.479 176.870 -0.001 0.000 1.190 193 L CA 1.152 56.011 54.840 0.030 0.000 0.902 193 L CB 0.250 42.331 42.059 0.037 0.000 1.236 193 L HN 0.449 nan 8.230 nan 0.000 0.485 194 E N 3.812 124.020 120.200 0.014 0.000 2.314 194 E HA 0.268 4.618 4.350 0.000 0.000 0.262 194 E C 0.810 177.383 176.600 -0.045 0.000 1.093 194 E CA 0.334 56.726 56.400 -0.013 0.000 0.908 194 E CB 1.485 31.187 29.700 0.003 0.000 1.091 194 E HN 0.780 nan 8.360 nan 0.000 0.425 195 A N 1.843 124.625 122.820 -0.065 0.000 1.930 195 A HA -0.179 4.141 4.320 0.000 0.000 0.217 195 A C 1.280 178.819 177.584 -0.075 0.000 1.175 195 A CA 1.884 53.862 52.037 -0.099 0.000 0.627 195 A CB -0.316 18.633 19.000 -0.085 0.000 0.815 195 A HN 0.617 nan 8.150 nan 0.000 0.443 196 D N -0.645 119.733 120.400 -0.037 0.000 2.349 196 D HA -0.060 4.580 4.640 0.000 0.000 0.224 196 D C 1.317 177.623 176.300 0.009 0.000 1.029 196 D CA 0.586 54.577 54.000 -0.016 0.000 0.879 196 D CB -0.462 40.337 40.800 -0.003 0.000 0.906 196 D HN 0.599 nan 8.370 nan 0.000 0.528 197 E N -0.516 119.697 120.200 0.022 0.000 2.265 197 E HA -0.056 4.294 4.350 0.000 0.000 0.196 197 E C 0.907 177.545 176.600 0.063 0.000 0.996 197 E CA 0.664 57.126 56.400 0.103 0.000 0.832 197 E CB 0.066 29.869 29.700 0.172 0.000 0.756 197 E HN 0.429 nan 8.360 nan 0.000 0.491 198 M N -2.594 116.977 119.600 -0.048 0.000 3.118 198 M HA 0.255 4.735 4.480 0.000 0.000 0.276 198 M C -2.288 173.930 176.300 -0.137 0.000 1.099 198 M CA -0.634 54.590 55.300 -0.125 0.000 0.802 198 M CB 1.613 34.022 32.600 -0.318 0.000 1.618 198 M HN -0.305 nan 8.290 nan 0.000 0.535 199 V N 2.197 122.026 119.914 -0.141 0.000 2.733 199 V HA 0.670 4.790 4.120 0.000 0.000 0.306 199 V C -1.252 174.688 176.094 -0.257 0.000 1.084 199 V CA -0.477 61.715 62.300 -0.179 0.000 0.905 199 V CB 2.054 33.802 31.823 -0.125 0.000 1.010 199 V HN 0.768 nan 8.190 nan 0.000 0.424 200 I N 4.106 124.482 120.570 -0.323 0.000 2.493 200 I HA 0.538 4.708 4.170 0.000 0.000 0.298 200 I C -0.127 175.709 176.117 -0.468 0.000 0.998 200 I CA -0.347 60.777 61.300 -0.293 0.000 1.137 200 I CB 1.447 39.361 38.000 -0.143 0.000 1.310 200 I HN 0.538 nan 8.210 nan 0.000 0.445 201 H N 5.790 124.824 119.070 -0.059 0.000 2.505 201 H HA 0.508 5.064 4.556 0.000 0.000 0.338 201 H C -0.966 174.348 175.328 -0.022 0.000 1.057 201 H CA -0.694 55.338 56.048 -0.027 0.000 1.202 201 H CB 2.064 31.810 29.762 -0.027 0.000 1.466 201 H HN 0.235 nan 8.280 nan 0.000 0.499 202 I N 3.744 124.366 120.570 0.087 0.000 2.355 202 I HA 0.138 4.308 4.170 0.000 0.000 0.288 202 I C 0.060 176.232 176.117 0.093 0.000 0.999 202 I CA -0.988 60.354 61.300 0.070 0.000 1.163 202 I CB 0.830 38.863 38.000 0.054 0.000 1.316 202 I HN 0.431 nan 8.210 nan 0.000 0.454 203 D N 6.927 127.367 120.400 0.066 0.000 2.177 203 D HA 0.463 5.103 4.640 0.000 0.000 0.247 203 D C 0.016 176.374 176.300 0.097 0.000 1.063 203 D CA -0.181 53.857 54.000 0.064 0.000 0.867 203 D CB 2.421 43.153 40.800 -0.112 0.000 1.168 203 D HN 0.160 nan 8.370 nan 0.000 0.445 204 I N 1.469 122.147 120.570 0.179 0.000 2.437 204 I HA 0.137 4.307 4.170 0.000 0.000 0.279 204 I C 0.366 176.597 176.117 0.189 0.000 1.028 204 I CA -0.611 60.806 61.300 0.196 0.000 1.142 204 I CB 0.857 38.999 38.000 0.238 0.000 1.266 204 I HN 0.086 nan 8.210 nan 0.000 0.461 205 E N 6.102 126.396 120.200 0.157 0.000 2.316 205 E HA 0.350 4.700 4.350 0.000 0.000 0.275 205 E C -0.589 176.075 176.600 0.106 0.000 1.029 205 E CA 0.072 56.561 56.400 0.147 0.000 0.871 205 E CB 1.204 31.057 29.700 0.254 0.000 1.022 205 E HN 0.708 nan 8.360 nan 0.000 0.418 206 H N -0.503 118.447 119.070 -0.201 0.000 2.932 206 H HA 0.251 4.807 4.556 0.000 0.000 0.307 206 H C -1.047 173.438 175.328 -1.405 0.000 1.391 206 H CA -0.958 54.636 56.048 -0.758 0.000 1.130 206 H CB 0.166 29.746 29.762 -0.303 0.000 1.836 206 H HN 0.144 nan 8.280 nan 0.000 0.522 207 Q N 1.007 120.250 119.800 -0.928 0.000 2.330 207 Q HA 0.229 4.569 4.340 0.000 0.000 0.279 207 Q C -0.108 175.853 176.000 -0.064 0.000 1.024 207 Q CA -0.227 55.291 55.803 -0.475 0.000 0.900 207 Q CB 0.738 29.403 28.738 -0.122 0.000 1.221 207 Q HN 0.331 nan 8.270 nan 0.000 0.396 208 R N 1.237 121.712 120.500 -0.041 0.000 2.697 208 R HA -0.004 4.336 4.340 0.000 0.000 0.265 208 R C -0.236 176.047 176.300 -0.028 0.000 1.009 208 R CA 0.001 56.092 56.100 -0.015 0.000 1.099 208 R CB 0.305 30.606 30.300 0.002 0.000 0.965 208 R HN 0.445 nan 8.270 nan 0.000 0.428 209 I N 4.127 124.643 120.570 -0.090 0.000 2.440 209 I HA 0.196 4.366 4.170 0.000 0.000 0.294 209 I C -1.773 174.283 176.117 -0.102 0.000 0.995 209 I CA -3.150 58.020 61.300 -0.217 0.000 1.306 209 I CB 0.600 38.309 38.000 -0.485 0.000 1.407 209 I HN 0.479 nan 8.210 nan 0.000 0.501 210 P HA 0.036 nan 4.420 nan 0.000 0.260 210 P C 0.952 178.270 177.300 0.029 0.000 1.172 210 P CA 0.346 63.483 63.100 0.062 0.000 0.760 210 P CB 0.421 32.219 31.700 0.164 0.000 0.773 211 S N 3.724 119.435 115.700 0.018 0.000 2.413 211 S HA -0.230 4.240 4.470 0.000 0.000 0.237 211 S C 1.258 175.872 174.600 0.023 0.000 1.044 211 S CA 1.379 59.585 58.200 0.009 0.000 1.024 211 S CB -0.896 62.311 63.200 0.011 0.000 0.829 211 S HN 0.773 nan 8.310 nan 0.000 0.475 212 A N 0.554 123.402 122.820 0.046 0.000 2.704 212 A HA -0.174 4.146 4.320 0.000 0.000 0.299 212 A C 0.697 178.303 177.584 0.036 0.000 1.507 212 A CA 0.728 52.799 52.037 0.057 0.000 0.776 212 A CB -2.288 16.769 19.000 0.095 0.000 1.027 212 A HN 0.368 nan 8.150 nan 0.000 0.475 213 S N 0.726 116.441 115.700 0.025 0.000 2.671 213 S HA 0.414 4.884 4.470 0.000 0.000 0.331 213 S C 0.369 174.979 174.600 0.017 0.000 1.182 213 S CA 1.200 59.411 58.200 0.017 0.000 1.276 213 S CB -0.487 62.721 63.200 0.013 0.000 1.360 213 S HN 0.966 nan 8.310 nan 0.000 0.563 214 T N 4.173 118.737 114.554 0.017 0.000 4.227 214 T HA 0.062 4.412 4.350 0.000 0.000 0.299 214 T C -0.330 174.379 174.700 0.015 0.000 0.686 214 T CA -0.772 61.337 62.100 0.014 0.000 0.900 214 T CB 0.100 68.976 68.868 0.015 0.000 1.229 214 T HN 0.350 nan 8.240 nan 0.000 0.466 215 L N 3.211 124.440 121.223 0.011 0.000 2.693 215 L HA 0.032 4.372 4.340 0.000 0.000 0.292 215 L C -1.226 175.651 176.870 0.011 0.000 1.243 215 L CA -0.621 54.225 54.840 0.011 0.000 0.903 215 L CB -0.415 41.649 42.059 0.007 0.000 1.160 215 L HN 0.383 nan 8.230 nan 0.000 0.496 216 P HA -0.053 nan 4.420 nan 0.000 0.274 216 P C 0.164 177.468 177.300 0.007 0.000 1.224 216 P CA -0.299 62.809 63.100 0.012 0.000 0.803 216 P CB 0.269 31.976 31.700 0.013 0.000 0.876 217 V N 0.000 119.917 119.914 0.005 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.301 62.300 0.001 0.000 1.235 217 V CB 0.000 31.823 31.823 0.001 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556