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 2c6s_1_F DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLXX DATA SEQUENCE XXXXXXXXXX XXXLKPVIKP LTEDSKKRSY NLISNDSTFT QYRSWYLAYN DATA SEQUENCE YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF RSTSQISNFP DATA SEQUENCE VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE NQILARPPAP DATA SEQUENCE TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC PYVYKALGIV DATA SEQUENCE SPRVLSSRT 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.671 174.700 -0.048 0.000 1.109 49 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 49 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 50 G N 1.304 110.089 108.800 -0.025 0.000 2.559 50 G HA2 0.328 4.288 3.960 -0.001 0.000 0.216 50 G HA3 0.328 4.288 3.960 -0.001 0.000 0.216 50 G C 1.057 175.950 174.900 -0.011 0.000 1.126 50 G CA 1.081 46.180 45.100 -0.001 0.000 0.778 50 G HN 0.688 nan 8.290 nan 0.000 0.543 51 G N 0.287 109.065 108.800 -0.037 0.000 2.961 51 G HA2 0.205 4.164 3.960 -0.001 0.000 0.150 51 G HA3 0.205 4.164 3.960 -0.001 0.000 0.150 51 G C 0.205 175.068 174.900 -0.062 0.000 1.864 51 G CA -0.464 44.606 45.100 -0.049 0.000 0.992 51 G HN 0.164 nan 8.290 nan 0.000 0.458 52 R N 1.770 122.227 120.500 -0.072 0.000 2.215 52 R HA 0.235 4.574 4.340 -0.001 0.000 0.337 52 R C -0.517 175.752 176.300 -0.050 0.000 1.010 52 R CA -0.411 55.651 56.100 -0.064 0.000 0.871 52 R CB 0.655 30.923 30.300 -0.053 0.000 1.134 52 R HN 0.646 nan 8.270 nan 0.000 0.477 53 N N -0.794 117.909 118.700 0.005 0.000 2.351 53 N HA 0.026 4.766 4.740 -0.001 0.000 0.254 53 N C -0.754 174.970 175.510 0.357 0.000 1.241 53 N CA -0.466 52.652 53.050 0.114 0.000 0.883 53 N CB 0.583 39.118 38.487 0.080 0.000 1.202 53 N HN 0.028 nan 8.380 nan 0.000 0.512 54 S N 0.869 116.708 115.700 0.232 0.000 2.548 54 S HA 0.397 4.866 4.470 -0.001 0.000 0.277 54 S C 0.282 174.996 174.600 0.190 0.000 1.315 54 S CA -0.387 57.906 58.200 0.154 0.000 1.050 54 S CB 0.713 63.917 63.200 0.006 0.000 0.918 54 S HN 0.272 nan 8.310 nan 0.000 0.497 55 I N 3.034 123.676 120.570 0.121 0.000 2.464 55 I HA 0.364 4.533 4.170 -0.001 0.000 0.277 55 I C 0.127 176.255 176.117 0.018 0.000 1.040 55 I CA -0.279 61.007 61.300 -0.024 0.000 1.153 55 I CB 0.830 38.755 38.000 -0.126 0.000 1.274 55 I HN 0.337 nan 8.210 nan 0.000 0.469 56 R N 3.381 123.886 120.500 0.008 0.000 2.407 56 R HA 0.410 4.750 4.340 -0.001 0.000 0.303 56 R C -0.517 175.821 176.300 0.062 0.000 0.981 56 R CA -0.459 55.662 56.100 0.035 0.000 0.905 56 R CB 1.881 32.186 30.300 0.008 0.000 1.099 56 R HN 0.413 nan 8.270 nan 0.000 0.459 57 Y N 1.369 121.640 120.300 -0.048 0.000 3.052 57 Y HA 0.187 4.737 4.550 -0.001 0.000 0.468 57 Y C 1.261 177.122 175.900 -0.065 0.000 1.283 57 Y CA 0.061 58.120 58.100 -0.068 0.000 1.807 57 Y CB -0.403 38.019 38.460 -0.063 0.000 1.580 57 Y HN 0.654 nan 8.280 nan 0.000 0.782 58 S N 0.045 115.016 115.700 -1.215 0.000 2.646 58 S HA 0.084 4.553 4.470 -0.001 0.000 0.192 58 S C 0.644 175.001 174.600 -0.405 0.000 1.218 58 S CA 0.239 57.962 58.200 -0.795 0.000 1.545 58 S CB -0.612 62.008 63.200 -0.967 0.000 0.737 58 S HN 0.529 nan 8.310 nan 0.000 0.467 59 E N 0.743 120.760 120.200 -0.305 0.000 2.301 59 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 59 E C 0.230 176.773 176.600 -0.095 0.000 1.171 59 E CA -0.262 56.054 56.400 -0.140 0.000 1.142 59 E CB -0.140 29.518 29.700 -0.070 0.000 1.218 59 E HN 0.319 nan 8.360 nan 0.000 0.448 60 L N 0.247 121.395 121.223 -0.124 0.000 2.543 60 L HA 0.445 4.785 4.340 -0.001 0.000 0.181 60 L C -0.176 176.719 176.870 0.042 0.000 1.437 60 L CA 0.199 55.050 54.840 0.018 0.000 3.059 60 L CB 0.028 42.188 42.059 0.168 0.000 2.916 60 L HN -0.040 nan 8.230 nan 0.000 1.037 61 A N -0.823 122.047 122.820 0.085 0.000 2.422 61 A HA 0.740 5.059 4.320 -0.001 0.000 0.302 61 A C -2.637 175.011 177.584 0.106 0.000 1.041 61 A CA -1.227 50.862 52.037 0.086 0.000 0.708 61 A CB 0.766 19.817 19.000 0.085 0.000 1.257 61 A HN 0.334 nan 8.150 nan 0.000 0.414 62 P HA 0.414 nan 4.420 nan 0.000 0.276 62 P C -1.095 176.369 177.300 0.273 0.000 1.264 62 P CA 0.270 63.483 63.100 0.187 0.000 0.769 62 P CB 0.373 32.190 31.700 0.194 0.000 0.840 63 L N 5.509 126.863 121.223 0.218 0.000 2.335 63 L HA 0.410 4.749 4.340 -0.001 0.000 0.268 63 L C 0.046 177.068 176.870 0.254 0.000 1.037 63 L CA -0.605 54.329 54.840 0.157 0.000 0.895 63 L CB -0.298 41.800 42.059 0.065 0.000 1.266 63 L HN 0.304 nan 8.230 nan 0.000 0.439 64 F N 0.345 120.324 119.950 0.049 0.000 2.410 64 F HA 0.672 5.199 4.527 -0.001 0.000 0.348 64 F C -0.086 175.765 175.800 0.086 0.000 1.106 64 F CA -0.995 57.053 58.000 0.080 0.000 1.163 64 F CB 0.586 39.630 39.000 0.073 0.000 1.129 64 F HN 0.385 nan 8.300 nan 0.000 0.516 65 D N 1.156 121.765 120.400 0.348 0.000 9.781 65 D HA -0.165 4.474 4.640 -0.001 0.000 0.283 65 D C -0.099 176.310 176.300 0.183 0.000 2.757 65 D CA 0.750 54.904 54.000 0.258 0.000 2.589 65 D CB -0.693 40.201 40.800 0.156 0.000 1.049 65 D HN 1.182 nan 8.370 nan 0.000 0.767 66 T N 0.425 115.113 114.554 0.225 0.000 0.604 66 T HA -0.081 4.269 4.350 -0.001 0.000 0.769 66 T C -0.130 174.579 174.700 0.016 0.000 0.992 66 T CA 1.965 64.133 62.100 0.115 0.000 4.043 66 T CB -0.041 68.881 68.868 0.090 0.000 2.285 66 T HN 0.795 nan 8.240 nan 0.000 0.397 67 T N 4.367 118.892 114.554 -0.049 0.000 2.647 67 T HA 0.692 5.042 4.350 -0.001 0.000 0.295 67 T C -1.545 173.060 174.700 -0.157 0.000 1.126 67 T CA -1.000 61.046 62.100 -0.090 0.000 1.040 67 T CB 0.982 69.794 68.868 -0.094 0.000 1.472 67 T HN 0.681 nan 8.240 nan 0.000 0.500 68 R N 1.436 121.805 120.500 -0.217 0.000 2.445 68 R HA 0.645 4.984 4.340 -0.001 0.000 0.308 68 R C -0.766 175.234 176.300 -0.500 0.000 0.961 68 R CA -0.565 55.290 56.100 -0.408 0.000 0.862 68 R CB 1.090 31.049 30.300 -0.567 0.000 1.144 68 R HN 0.551 nan 8.270 nan 0.000 0.447 69 V N 0.801 120.419 119.914 -0.492 0.000 2.581 69 V HA 0.597 4.716 4.120 -0.001 0.000 0.303 69 V C -0.784 175.067 176.094 -0.405 0.000 1.041 69 V CA -1.084 60.995 62.300 -0.368 0.000 0.907 69 V CB 1.479 33.170 31.823 -0.221 0.000 0.994 69 V HN 0.569 nan 8.190 nan 0.000 0.442 70 Y N 3.127 123.395 120.300 -0.053 0.000 2.331 70 Y HA 0.661 5.211 4.550 -0.001 0.000 0.334 70 Y C -0.206 175.695 175.900 0.002 0.000 0.960 70 Y CA -0.776 57.311 58.100 -0.022 0.000 1.130 70 Y CB 1.949 40.402 38.460 -0.011 0.000 1.164 70 Y HN 0.515 nan 8.280 nan 0.000 0.458 71 L N 5.541 126.872 121.223 0.180 0.000 2.288 71 L HA 0.506 4.845 4.340 -0.001 0.000 0.283 71 L C -0.888 176.132 176.870 0.250 0.000 1.072 71 L CA -0.578 54.357 54.840 0.159 0.000 0.862 71 L CB 0.109 42.215 42.059 0.077 0.000 1.245 71 L HN 0.360 nan 8.230 nan 0.000 0.432 72 V N 0.685 120.756 119.914 0.261 0.000 2.555 72 V HA 0.254 4.373 4.120 -0.001 0.000 0.302 72 V C 0.359 176.629 176.094 0.294 0.000 1.038 72 V CA -0.726 61.719 62.300 0.242 0.000 0.887 72 V CB 1.770 33.662 31.823 0.115 0.000 0.991 72 V HN 0.682 nan 8.190 nan 0.000 0.434 73 D N 2.392 122.916 120.400 0.206 0.000 2.213 73 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 73 D C 1.165 177.458 176.300 -0.012 0.000 0.961 73 D CA 0.822 54.785 54.000 -0.061 0.000 0.853 73 D CB -0.160 40.449 40.800 -0.318 0.000 0.967 73 D HN 0.500 nan 8.370 nan 0.000 0.496 74 N N -0.009 118.704 118.700 0.021 0.000 2.571 74 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 74 N C 0.054 175.574 175.510 0.016 0.000 1.154 74 N CA 0.221 53.280 53.050 0.015 0.000 0.907 74 N CB -0.010 38.477 38.487 0.001 0.000 0.977 74 N HN -0.007 nan 8.380 nan 0.000 0.449 75 K N 0.971 121.388 120.400 0.027 0.000 2.402 75 K HA 0.026 4.345 4.320 -0.001 0.000 0.279 75 K C 0.687 177.298 176.600 0.017 0.000 1.082 75 K CA 0.196 56.497 56.287 0.023 0.000 1.080 75 K CB 0.408 32.932 32.500 0.041 0.000 0.899 75 K HN 0.142 nan 8.250 nan 0.000 0.469 76 S N 1.834 117.539 115.700 0.009 0.000 2.380 76 S HA -0.213 4.257 4.470 -0.001 0.000 0.229 76 S C 1.976 176.579 174.600 0.004 0.000 1.043 76 S CA 2.291 60.494 58.200 0.006 0.000 1.038 76 S CB -0.200 63.001 63.200 0.002 0.000 0.872 76 S HN 0.850 nan 8.310 nan 0.000 0.456 77 T N 1.667 116.226 114.554 0.008 0.000 2.701 77 T HA -0.165 4.185 4.350 -0.001 0.000 0.263 77 T C 1.525 176.227 174.700 0.003 0.000 1.040 77 T CA 1.631 63.735 62.100 0.006 0.000 1.147 77 T CB -0.732 68.146 68.868 0.018 0.000 0.865 77 T HN 0.569 nan 8.240 nan 0.000 0.426 78 D N 1.289 121.697 120.400 0.015 0.000 2.234 78 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 78 D C 2.051 178.355 176.300 0.007 0.000 0.962 78 D CA 0.358 54.369 54.000 0.018 0.000 0.855 78 D CB -0.930 39.896 40.800 0.044 0.000 0.951 78 D HN 0.379 nan 8.370 nan 0.000 0.500 79 V N 0.803 120.720 119.914 0.005 0.000 2.370 79 V HA -0.280 3.840 4.120 -0.001 0.000 0.252 79 V C 2.631 178.717 176.094 -0.014 0.000 1.068 79 V CA 2.045 64.347 62.300 0.003 0.000 1.061 79 V CB -0.900 30.929 31.823 0.010 0.000 0.656 79 V HN 0.474 nan 8.190 nan 0.000 0.455 80 A N -0.784 122.005 122.820 -0.052 0.000 1.861 80 A HA -0.108 4.211 4.320 -0.001 0.000 0.212 80 A C 2.450 179.918 177.584 -0.194 0.000 1.199 80 A CA 1.695 53.647 52.037 -0.143 0.000 0.613 80 A CB -0.631 18.295 19.000 -0.123 0.000 0.846 80 A HN 0.502 nan 8.150 nan 0.000 0.446 81 S N -0.428 115.209 115.700 -0.106 0.000 2.368 81 S HA 0.119 4.588 4.470 -0.001 0.000 0.224 81 S C 0.605 175.175 174.600 -0.049 0.000 1.029 81 S CA 1.284 59.434 58.200 -0.084 0.000 0.988 81 S CB -0.567 62.610 63.200 -0.038 0.000 0.838 81 S HN 0.524 nan 8.310 nan 0.000 0.462 82 L N -1.346 119.871 121.223 -0.009 0.000 2.376 82 L HA 0.674 5.014 4.340 -0.001 0.000 0.258 82 L C -0.135 176.767 176.870 0.053 0.000 1.013 82 L CA -1.073 53.788 54.840 0.035 0.000 0.822 82 L CB 0.920 43.008 42.059 0.050 0.000 1.388 82 L HN -0.189 nan 8.230 nan 0.000 0.413 83 N N -1.007 117.739 118.700 0.077 0.000 2.965 83 N HA -0.308 4.432 4.740 -0.001 0.000 0.232 83 N C 0.678 176.243 175.510 0.090 0.000 0.913 83 N CA 1.607 54.693 53.050 0.060 0.000 0.981 83 N CB -1.503 36.990 38.487 0.010 0.000 1.077 83 N HN 0.968 nan 8.380 nan 0.000 0.589 84 Y N 1.312 121.592 120.300 -0.033 0.000 2.069 84 Y HA -0.208 4.341 4.550 -0.001 0.000 0.278 84 Y C 1.564 177.431 175.900 -0.054 0.000 1.175 84 Y CA 2.525 60.601 58.100 -0.039 0.000 1.134 84 Y CB -0.190 38.256 38.460 -0.023 0.000 0.965 84 Y HN 0.351 nan 8.280 nan 0.000 0.498 85 Q N 0.957 120.808 119.800 0.085 0.000 2.341 85 Q HA 0.198 4.538 4.340 -0.001 0.000 0.325 85 Q C -0.860 175.108 176.000 -0.053 0.000 0.920 85 Q CA -0.289 55.469 55.803 -0.075 0.000 1.065 85 Q CB 0.121 28.799 28.738 -0.099 0.000 1.218 85 Q HN 0.340 nan 8.270 nan 0.000 0.434 86 N N 0.808 119.478 118.700 -0.051 0.000 2.405 86 N HA 0.186 4.925 4.740 -0.001 0.000 0.285 86 N C -0.853 174.561 175.510 -0.160 0.000 1.262 86 N CA -0.334 52.677 53.050 -0.066 0.000 0.773 86 N CB 1.783 40.270 38.487 0.001 0.000 1.490 86 N HN 0.130 nan 8.380 nan 0.000 0.486 87 D N -0.981 119.309 120.400 -0.182 0.000 2.509 87 D HA 0.190 4.830 4.640 -0.001 0.000 0.275 87 D C 0.313 176.341 176.300 -0.454 0.000 1.189 87 D CA 0.301 54.105 54.000 -0.327 0.000 1.098 87 D CB 0.116 40.779 40.800 -0.228 0.000 1.177 87 D HN 0.538 nan 8.370 nan 0.000 0.599 88 H N -2.013 116.997 119.070 -0.101 0.000 2.648 88 H HA 0.220 4.776 4.556 -0.001 0.000 0.265 88 H C 1.057 176.444 175.328 0.098 0.000 0.961 88 H CA 0.567 56.547 56.048 -0.114 0.000 1.185 88 H CB 0.593 30.313 29.762 -0.071 0.000 1.449 88 H HN 0.242 nan 8.280 nan 0.000 0.523 89 S N 0.552 116.324 115.700 0.120 0.000 2.614 89 S HA 0.062 4.531 4.470 -0.001 0.000 0.230 89 S C -0.021 174.637 174.600 0.096 0.000 0.952 89 S CA -0.336 57.914 58.200 0.083 0.000 0.949 89 S CB -0.380 62.812 63.200 -0.015 0.000 0.786 89 S HN 0.431 nan 8.310 nan 0.000 0.478 90 N N 0.530 119.360 118.700 0.217 0.000 3.127 90 N HA 0.364 5.103 4.740 -0.001 0.000 0.239 90 N C -1.076 174.634 175.510 0.332 0.000 1.200 90 N CA -0.593 52.575 53.050 0.197 0.000 0.924 90 N CB 0.403 38.941 38.487 0.085 0.000 1.583 90 N HN 0.296 nan 8.380 nan 0.000 0.645 91 F N 0.713 120.673 119.950 0.016 0.000 2.779 91 F HA 0.747 5.274 4.527 -0.001 0.000 0.316 91 F C -2.029 173.792 175.800 0.035 0.000 1.164 91 F CA -1.176 56.837 58.000 0.020 0.000 0.924 91 F CB 1.060 40.077 39.000 0.028 0.000 1.348 91 F HN 0.076 nan 8.300 nan 0.000 0.467 92 L N 1.220 122.680 121.223 0.396 0.000 2.346 92 L HA 0.731 5.071 4.340 -0.001 0.000 0.276 92 L C -0.285 176.762 176.870 0.294 0.000 1.006 92 L CA -0.289 54.688 54.840 0.228 0.000 0.817 92 L CB 2.216 44.355 42.059 0.134 0.000 1.272 92 L HN 0.825 nan 8.230 nan 0.000 0.421 93 T N 0.349 115.026 114.554 0.204 0.000 2.863 93 T HA 0.468 4.818 4.350 -0.001 0.000 0.285 93 T C -0.471 174.287 174.700 0.096 0.000 1.009 93 T CA -0.588 61.626 62.100 0.190 0.000 0.989 93 T CB 1.221 70.226 68.868 0.228 0.000 1.004 93 T HN 0.648 nan 8.240 nan 0.000 0.455 94 T N 1.380 115.981 114.554 0.080 0.000 2.739 94 T HA 0.297 4.647 4.350 -0.001 0.000 0.298 94 T C 1.138 175.855 174.700 0.028 0.000 0.929 94 T CA -0.696 61.430 62.100 0.043 0.000 1.014 94 T CB 0.307 69.199 68.868 0.040 0.000 0.914 94 T HN 0.293 nan 8.240 nan 0.000 0.509 95 V N 3.174 123.088 119.914 -0.001 0.000 3.623 95 V HA 0.206 4.325 4.120 -0.001 0.000 0.271 95 V C 1.013 177.055 176.094 -0.087 0.000 1.248 95 V CA 0.148 62.435 62.300 -0.022 0.000 1.156 95 V CB -0.864 30.934 31.823 -0.042 0.000 0.870 95 V HN 0.865 nan 8.190 nan 0.000 0.453 96 I N 1.591 122.099 120.570 -0.104 0.000 2.260 96 I HA 0.146 4.315 4.170 -0.001 0.000 0.297 96 I C 0.473 176.529 176.117 -0.102 0.000 1.143 96 I CA -0.033 61.149 61.300 -0.196 0.000 1.271 96 I CB 0.765 38.653 38.000 -0.187 0.000 1.461 96 I HN 0.228 nan 8.210 nan 0.000 0.530 97 Q N 3.501 123.245 119.800 -0.093 0.000 2.404 97 Q HA 0.096 4.435 4.340 -0.001 0.000 0.272 97 Q C 0.022 176.013 176.000 -0.015 0.000 0.939 97 Q CA 0.032 55.817 55.803 -0.029 0.000 0.945 97 Q CB -0.521 28.218 28.738 0.001 0.000 1.195 97 Q HN 0.401 nan 8.270 nan 0.000 0.415 98 N N 0.633 119.337 118.700 0.007 0.000 2.422 98 N HA 0.043 4.782 4.740 -0.001 0.000 0.266 98 N C 0.353 175.972 175.510 0.181 0.000 1.007 98 N CA -0.133 52.990 53.050 0.122 0.000 0.941 98 N CB 1.034 39.664 38.487 0.238 0.000 1.115 98 N HN 0.180 nan 8.380 nan 0.000 0.492 99 N N 3.116 121.894 118.700 0.131 0.000 2.104 99 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 99 N C -0.015 175.544 175.510 0.082 0.000 1.024 99 N CA 1.647 54.750 53.050 0.088 0.000 0.853 99 N CB 0.081 38.601 38.487 0.056 0.000 1.008 99 N HN 0.522 nan 8.380 nan 0.000 0.424 100 D N -1.335 119.120 120.400 0.093 0.000 2.338 100 D HA 0.052 4.691 4.640 -0.001 0.000 0.239 100 D C -0.801 175.307 176.300 -0.320 0.000 1.095 100 D CA 0.512 54.465 54.000 -0.078 0.000 0.888 100 D CB -0.041 40.698 40.800 -0.101 0.000 0.899 100 D HN 0.388 nan 8.370 nan 0.000 0.525 101 Y N -0.443 119.880 120.300 0.038 0.000 2.485 101 Y HA 0.319 4.868 4.550 -0.001 0.000 0.345 101 Y C 0.427 176.343 175.900 0.027 0.000 0.998 101 Y CA -1.263 56.861 58.100 0.040 0.000 1.059 101 Y CB 1.766 40.266 38.460 0.066 0.000 1.234 101 Y HN -0.351 nan 8.280 nan 0.000 0.461 102 S N 3.788 119.576 115.700 0.146 0.000 2.498 102 S HA 0.102 4.571 4.470 -0.001 0.000 0.281 102 S C -1.807 172.862 174.600 0.115 0.000 1.265 102 S CA -1.089 57.168 58.200 0.095 0.000 1.071 102 S CB 0.415 63.656 63.200 0.067 0.000 0.894 102 S HN 0.420 nan 8.310 nan 0.000 0.491 103 P HA 0.028 nan 4.420 nan 0.000 0.228 103 P C 1.333 178.666 177.300 0.055 0.000 1.151 103 P CA 0.609 63.749 63.100 0.067 0.000 0.770 103 P CB -0.043 31.684 31.700 0.045 0.000 0.786 104 G N 0.180 109.010 108.800 0.050 0.000 2.425 104 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.213 104 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.213 104 G C 1.402 176.335 174.900 0.054 0.000 1.201 104 G CA 0.171 45.297 45.100 0.043 0.000 0.799 104 G HN 0.255 nan 8.290 nan 0.000 0.534 105 E N 1.097 121.341 120.200 0.074 0.000 2.516 105 E HA 0.114 4.463 4.350 -0.001 0.000 0.199 105 E C 2.368 179.034 176.600 0.109 0.000 1.069 105 E CA 0.549 57.004 56.400 0.092 0.000 0.876 105 E CB -0.071 29.697 29.700 0.113 0.000 0.843 105 E HN 0.333 nan 8.360 nan 0.000 0.530 106 A N 0.810 123.687 122.820 0.096 0.000 1.929 106 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 106 A C 2.310 179.908 177.584 0.023 0.000 1.176 106 A CA 1.400 53.471 52.037 0.055 0.000 0.628 106 A CB -0.605 18.429 19.000 0.057 0.000 0.816 106 A HN 0.448 nan 8.150 nan 0.000 0.444 107 S N 0.064 115.782 115.700 0.030 0.000 2.380 107 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 107 S C 1.860 176.468 174.600 0.014 0.000 1.043 107 S CA 2.301 60.513 58.200 0.020 0.000 1.038 107 S CB -1.569 61.646 63.200 0.024 0.000 0.872 107 S HN 0.518 nan 8.310 nan 0.000 0.456 108 T N 2.223 116.789 114.554 0.021 0.000 2.653 108 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 108 T C 0.909 175.610 174.700 0.001 0.000 1.035 108 T CA 1.688 63.797 62.100 0.014 0.000 1.154 108 T CB -0.557 68.326 68.868 0.026 0.000 0.862 108 T HN 0.669 nan 8.240 nan 0.000 0.441 109 Q N 1.529 121.327 119.800 -0.003 0.000 2.394 109 Q HA 0.363 4.703 4.340 -0.001 0.000 0.248 109 Q C 0.008 176.023 176.000 0.025 0.000 0.992 109 Q CA -0.067 55.735 55.803 -0.000 0.000 0.888 109 Q CB 0.632 29.378 28.738 0.013 0.000 1.257 109 Q HN 0.409 nan 8.270 nan 0.000 0.462 110 T N -1.117 113.456 114.554 0.032 0.000 2.856 110 T HA 0.376 4.725 4.350 -0.001 0.000 0.283 110 T C 0.738 175.473 174.700 0.057 0.000 1.008 110 T CA -0.846 61.263 62.100 0.016 0.000 0.997 110 T CB 0.997 69.858 68.868 -0.012 0.000 0.992 110 T HN 0.367 nan 8.240 nan 0.000 0.454 111 I N 0.917 121.485 120.570 -0.003 0.000 2.286 111 I HA -0.022 4.147 4.170 -0.001 0.000 0.245 111 I C 0.478 176.565 176.117 -0.050 0.000 1.104 111 I CA 0.888 62.172 61.300 -0.026 0.000 1.397 111 I CB -1.106 36.829 38.000 -0.109 0.000 1.072 111 I HN 0.798 nan 8.210 nan 0.000 0.417 112 N N 1.642 120.292 118.700 -0.083 0.000 2.525 112 N HA -0.177 4.562 4.740 -0.001 0.000 0.283 112 N C -0.531 174.871 175.510 -0.180 0.000 1.259 112 N CA 0.418 53.409 53.050 -0.099 0.000 0.689 112 N CB -1.274 37.183 38.487 -0.049 0.000 0.899 112 N HN 0.199 nan 8.380 nan 0.000 0.541 113 L N 0.603 121.634 121.223 -0.320 0.000 2.417 113 L HA 0.181 4.520 4.340 -0.001 0.000 0.268 113 L C 1.238 178.008 176.870 -0.165 0.000 1.158 113 L CA -0.367 54.103 54.840 -0.616 0.000 0.819 113 L CB 0.406 41.697 42.059 -1.280 0.000 1.112 113 L HN 0.295 nan 8.230 nan 0.000 0.458 114 D N 2.002 122.534 120.400 0.220 0.000 2.493 114 D HA -0.073 4.566 4.640 -0.001 0.000 0.240 114 D C -0.152 176.379 176.300 0.384 0.000 1.142 114 D CA -0.064 54.156 54.000 0.366 0.000 0.872 114 D CB 0.869 41.894 40.800 0.375 0.000 1.173 114 D HN 0.455 nan 8.370 nan 0.000 0.467 115 D N 3.064 123.544 120.400 0.134 0.000 2.881 115 D HA 0.035 4.674 4.640 -0.001 0.000 0.240 115 D C 0.937 177.235 176.300 -0.003 0.000 1.249 115 D CA -0.149 53.876 54.000 0.040 0.000 0.839 115 D CB 0.143 40.945 40.800 0.005 0.000 1.042 115 D HN 0.307 nan 8.370 nan 0.000 0.475 116 R N -0.294 120.204 120.500 -0.004 0.000 2.412 116 R HA 0.104 4.443 4.340 -0.001 0.000 0.212 116 R C -0.018 176.225 176.300 -0.096 0.000 0.878 116 R CA 0.189 56.262 56.100 -0.044 0.000 1.022 116 R CB 0.687 30.966 30.300 -0.035 0.000 1.265 116 R HN 0.240 nan 8.270 nan 0.000 0.620 117 S N -0.581 115.013 115.700 -0.176 0.000 2.542 117 S HA 0.394 4.863 4.470 -0.001 0.000 0.293 117 S C -0.850 173.504 174.600 -0.410 0.000 1.089 117 S CA -0.911 57.120 58.200 -0.281 0.000 0.961 117 S CB 1.784 64.742 63.200 -0.404 0.000 1.062 117 S HN 0.085 nan 8.310 nan 0.000 0.483 118 H N 0.812 119.742 119.070 -0.233 0.000 2.767 118 H HA 0.185 4.741 4.556 -0.001 0.000 0.316 118 H C -0.924 174.266 175.328 -0.230 0.000 1.059 118 H CA 0.408 56.376 56.048 -0.135 0.000 1.461 118 H CB 0.391 30.119 29.762 -0.056 0.000 1.475 118 H HN 0.612 nan 8.280 nan 0.000 0.531 119 W N 1.634 122.947 121.300 0.021 0.000 2.359 119 W HA 0.454 5.113 4.660 -0.001 0.000 0.344 119 W C 0.702 177.238 176.519 0.029 0.000 1.170 119 W CA -0.277 57.073 57.345 0.009 0.000 1.296 119 W CB 1.274 30.717 29.460 -0.029 0.000 1.197 119 W HN 0.617 nan 8.180 nan 0.000 0.618 120 G N -0.378 108.597 108.800 0.293 0.000 2.714 120 G HA2 0.700 4.660 3.960 -0.001 0.000 0.292 120 G HA3 0.700 4.660 3.960 -0.001 0.000 0.292 120 G C -1.374 173.605 174.900 0.132 0.000 1.308 120 G CA -0.928 44.266 45.100 0.156 0.000 0.964 120 G HN 0.690 nan 8.290 nan 0.000 0.484 121 G N -0.338 108.489 108.800 0.045 0.000 2.719 121 G HA2 0.466 4.425 3.960 -0.001 0.000 0.298 121 G HA3 0.466 4.425 3.960 -0.001 0.000 0.298 121 G C -1.466 173.415 174.900 -0.032 0.000 1.433 121 G CA -0.458 44.641 45.100 -0.002 0.000 1.034 121 G HN 0.440 nan 8.290 nan 0.000 0.517 122 D N 1.407 121.787 120.400 -0.034 0.000 2.371 122 D HA 0.213 4.852 4.640 -0.001 0.000 0.256 122 D C -0.601 175.653 176.300 -0.078 0.000 1.193 122 D CA -0.136 53.837 54.000 -0.046 0.000 0.881 122 D CB 1.547 42.327 40.800 -0.033 0.000 1.143 122 D HN 0.161 nan 8.370 nan 0.000 0.473 123 L N 4.161 125.329 121.223 -0.091 0.000 2.287 123 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 123 L C -0.670 176.136 176.870 -0.107 0.000 1.022 123 L CA -0.342 54.414 54.840 -0.139 0.000 0.814 123 L CB 1.135 43.059 42.059 -0.226 0.000 1.217 123 L HN 0.207 nan 8.230 nan 0.000 0.420 124 K N 2.486 122.818 120.400 -0.113 0.000 2.259 124 K HA 0.786 5.105 4.320 -0.001 0.000 0.252 124 K C -0.917 175.602 176.600 -0.134 0.000 0.936 124 K CA -0.639 55.600 56.287 -0.080 0.000 0.810 124 K CB 1.990 34.463 32.500 -0.046 0.000 1.143 124 K HN 0.748 nan 8.250 nan 0.000 0.427 125 T N -0.651 113.827 114.554 -0.127 0.000 2.912 125 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 125 T C -0.380 174.335 174.700 0.024 0.000 1.052 125 T CA -0.804 61.189 62.100 -0.179 0.000 0.996 125 T CB 0.649 69.161 68.868 -0.593 0.000 1.070 125 T HN 0.379 nan 8.240 nan 0.000 0.465 126 I N 3.436 124.090 120.570 0.140 0.000 2.405 126 I HA 0.409 4.578 4.170 -0.001 0.000 0.280 126 I C -0.909 175.386 176.117 0.297 0.000 1.027 126 I CA -0.889 60.518 61.300 0.177 0.000 1.161 126 I CB 1.407 39.481 38.000 0.124 0.000 1.300 126 I HN 0.516 nan 8.210 nan 0.000 0.463 127 L N 7.165 128.582 121.223 0.324 0.000 2.329 127 L HA 0.565 4.904 4.340 -0.001 0.000 0.279 127 L C -0.826 176.207 176.870 0.272 0.000 1.014 127 L CA -0.053 54.999 54.840 0.353 0.000 0.814 127 L CB 1.290 43.603 42.059 0.423 0.000 1.257 127 L HN 0.506 nan 8.230 nan 0.000 0.424 128 H N 2.681 121.824 119.070 0.121 0.000 2.947 128 H HA 0.518 5.073 4.556 -0.001 0.000 0.354 128 H C -1.588 173.789 175.328 0.081 0.000 1.085 128 H CA -0.162 55.928 56.048 0.071 0.000 1.253 128 H CB 1.874 31.652 29.762 0.026 0.000 1.757 128 H HN 0.784 nan 8.280 nan 0.000 0.523 129 T N 1.289 115.492 114.554 -0.584 0.000 2.930 129 T HA 0.364 4.714 4.350 -0.001 0.000 0.290 129 T C 0.141 174.593 174.700 -0.413 0.000 1.052 129 T CA -1.068 60.853 62.100 -0.298 0.000 1.017 129 T CB 1.593 70.390 68.868 -0.118 0.000 1.137 129 T HN 0.687 nan 8.240 nan 0.000 0.511 130 N N -0.095 118.589 118.700 -0.027 0.000 2.433 130 N HA 0.258 4.997 4.740 -0.001 0.000 0.270 130 N C -0.294 175.255 175.510 0.064 0.000 1.354 130 N CA -0.289 52.782 53.050 0.035 0.000 0.889 130 N CB 0.456 39.048 38.487 0.175 0.000 1.285 130 N HN 0.558 nan 8.380 nan 0.000 0.503 131 M N 2.408 121.935 119.600 -0.121 0.000 2.217 131 M HA 0.225 4.705 4.480 -0.001 0.000 0.352 131 M C -2.201 173.856 176.300 -0.404 0.000 1.376 131 M CA -1.191 53.824 55.300 -0.475 0.000 1.107 131 M CB 0.748 32.996 32.600 -0.586 0.000 1.723 131 M HN 0.025 nan 8.290 nan 0.000 0.461 132 P HA 0.134 nan 4.420 nan 0.000 0.307 132 P C -0.237 176.829 177.300 -0.389 0.000 1.306 132 P CA -0.346 62.507 63.100 -0.412 0.000 0.742 132 P CB 0.532 32.149 31.700 -0.139 0.000 1.349 133 N N -0.884 117.623 118.700 -0.322 0.000 2.191 133 N HA -0.016 4.724 4.740 -0.001 0.000 0.193 133 N C -0.040 175.426 175.510 -0.074 0.000 1.053 133 N CA 0.550 53.507 53.050 -0.155 0.000 0.943 133 N CB -0.690 37.800 38.487 0.006 0.000 1.119 133 N HN -0.018 nan 8.380 nan 0.000 0.487 134 V N 2.015 121.939 119.914 0.016 0.000 2.557 134 V HA 0.015 4.134 4.120 -0.001 0.000 0.301 134 V C 0.009 176.139 176.094 0.059 0.000 1.026 134 V CA 0.518 62.849 62.300 0.052 0.000 1.137 134 V CB 0.037 31.917 31.823 0.096 0.000 0.917 134 V HN 0.496 nan 8.190 nan 0.000 0.484 135 N N 2.440 121.180 118.700 0.067 0.000 2.710 135 N HA 0.253 4.992 4.740 -0.001 0.000 0.257 135 N C 0.417 176.002 175.510 0.125 0.000 1.327 135 N CA -0.603 52.498 53.050 0.085 0.000 0.861 135 N CB 1.884 40.366 38.487 -0.007 0.000 1.532 135 N HN 0.577 nan 8.380 nan 0.000 0.499 136 E N 0.649 120.952 120.200 0.172 0.000 2.016 136 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 136 E C 1.115 177.792 176.600 0.127 0.000 0.985 136 E CA 0.902 57.408 56.400 0.176 0.000 0.802 136 E CB -0.064 29.743 29.700 0.178 0.000 0.762 136 E HN 0.571 nan 8.360 nan 0.000 0.448 137 F N 0.133 120.127 119.950 0.073 0.000 2.216 137 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 137 F C 1.951 177.553 175.800 -0.330 0.000 1.085 137 F CA 0.799 58.736 58.000 -0.105 0.000 1.326 137 F CB 0.211 39.196 39.000 -0.025 0.000 1.027 137 F HN 0.146 nan 8.300 nan 0.000 0.497 138 M N -0.347 119.028 119.600 -0.375 0.000 2.618 138 M HA 0.078 4.558 4.480 -0.001 0.000 0.240 138 M C -0.259 175.954 176.300 -0.144 0.000 1.123 138 M CA 0.040 55.112 55.300 -0.381 0.000 1.060 138 M CB -1.384 31.106 32.600 -0.183 0.000 1.535 138 M HN 0.170 nan 8.290 nan 0.000 0.507 139 F N -0.768 119.073 119.950 -0.181 0.000 3.039 139 F HA -0.264 4.262 4.527 -0.001 0.000 0.287 139 F C 0.728 176.520 175.800 -0.015 0.000 0.956 139 F CA 0.855 58.800 58.000 -0.092 0.000 0.971 139 F CB -2.996 35.934 39.000 -0.117 0.000 0.943 139 F HN 0.091 nan 8.300 nan 0.000 0.766 140 T N -2.644 112.011 114.554 0.169 0.000 3.111 140 T HA 0.109 4.459 4.350 -0.001 0.000 0.284 140 T C 1.270 176.058 174.700 0.146 0.000 0.983 140 T CA 0.412 62.581 62.100 0.116 0.000 0.900 140 T CB 0.096 68.985 68.868 0.036 0.000 1.132 140 T HN 0.555 nan 8.240 nan 0.000 0.531 141 N N 0.802 119.607 118.700 0.175 0.000 2.282 141 N HA 0.099 4.839 4.740 -0.001 0.000 0.185 141 N C 0.206 175.854 175.510 0.230 0.000 1.099 141 N CA -0.013 53.150 53.050 0.189 0.000 0.878 141 N CB 0.380 38.962 38.487 0.159 0.000 0.993 141 N HN 0.084 nan 8.380 nan 0.000 0.481 142 K N 0.041 120.583 120.400 0.237 0.000 2.375 142 K HA 0.401 4.720 4.320 -0.001 0.000 0.249 142 K C -1.564 175.256 176.600 0.367 0.000 0.942 142 K CA -0.934 55.483 56.287 0.217 0.000 0.806 142 K CB 1.927 34.481 32.500 0.090 0.000 1.227 142 K HN 0.187 nan 8.250 nan 0.000 0.430 143 F N -1.176 118.895 119.950 0.201 0.000 2.654 143 F HA 0.543 5.069 4.527 -0.001 0.000 0.308 143 F C -1.257 174.660 175.800 0.195 0.000 1.108 143 F CA -1.233 56.877 58.000 0.183 0.000 0.957 143 F CB 1.275 40.441 39.000 0.276 0.000 1.309 143 F HN 0.128 nan 8.300 nan 0.000 0.446 144 K N 1.949 122.376 120.400 0.046 0.000 2.123 144 K HA 0.906 5.225 4.320 -0.001 0.000 0.259 144 K C -0.992 175.711 176.600 0.171 0.000 0.960 144 K CA -1.047 55.254 56.287 0.022 0.000 0.872 144 K CB 2.029 34.462 32.500 -0.111 0.000 1.079 144 K HN 0.963 nan 8.250 nan 0.000 0.440 145 A N 1.791 124.866 122.820 0.426 0.000 2.612 145 A HA 0.455 4.774 4.320 -0.001 0.000 0.293 145 A C -1.517 176.388 177.584 0.535 0.000 1.075 145 A CA -0.798 51.516 52.037 0.462 0.000 0.680 145 A CB 1.474 20.566 19.000 0.153 0.000 1.279 145 A HN 0.746 nan 8.150 nan 0.000 0.411 146 R N 0.955 121.599 120.500 0.240 0.000 2.265 146 R HA 0.635 4.974 4.340 -0.001 0.000 0.319 146 R C -1.169 175.124 176.300 -0.012 0.000 1.006 146 R CA -0.143 55.865 56.100 -0.154 0.000 0.880 146 R CB 0.707 30.506 30.300 -0.835 0.000 1.077 146 R HN 0.602 nan 8.270 nan 0.000 0.454 147 V N 4.478 124.438 119.914 0.077 0.000 3.074 147 V HA 0.434 4.554 4.120 -0.001 0.000 0.314 147 V C 0.160 176.376 176.094 0.202 0.000 1.117 147 V CA -1.332 61.062 62.300 0.157 0.000 1.014 147 V CB 1.911 33.843 31.823 0.182 0.000 1.057 147 V HN 0.863 nan 8.190 nan 0.000 0.438 148 M N 1.021 120.679 119.600 0.098 0.000 2.235 148 M HA 0.606 5.085 4.480 -0.001 0.000 0.351 148 M C -0.400 175.890 176.300 -0.016 0.000 1.178 148 M CA 0.077 55.245 55.300 -0.219 0.000 1.143 148 M CB 1.512 33.725 32.600 -0.644 0.000 1.530 148 M HN 0.309 nan 8.290 nan 0.000 0.461 149 V N 1.231 121.111 119.914 -0.057 0.000 2.806 149 V HA 0.108 4.228 4.120 -0.001 0.000 0.239 149 V C 0.657 176.723 176.094 -0.047 0.000 1.113 149 V CA 0.679 62.985 62.300 0.010 0.000 1.137 149 V CB 0.855 32.697 31.823 0.031 0.000 0.865 149 V HN 0.972 nan 8.190 nan 0.000 0.482 150 S N 1.308 116.949 115.700 -0.097 0.000 2.442 150 S HA 0.623 5.092 4.470 -0.001 0.000 0.297 150 S C -0.316 174.213 174.600 -0.118 0.000 1.131 150 S CA -0.420 57.726 58.200 -0.089 0.000 1.092 150 S CB 1.777 64.932 63.200 -0.074 0.000 0.998 150 S HN 0.360 nan 8.310 nan 0.000 0.478 151 R N 2.648 123.101 120.500 -0.078 0.000 2.278 151 R HA 0.371 4.710 4.340 -0.001 0.000 0.322 151 R C -0.115 176.153 176.300 -0.053 0.000 1.058 151 R CA -0.008 56.049 56.100 -0.072 0.000 0.991 151 R CB -0.140 30.134 30.300 -0.043 0.000 1.140 151 R HN 0.763 nan 8.270 nan 0.000 0.518 152 S N 4.241 119.906 115.700 -0.057 0.000 3.371 152 S HA -0.165 4.304 4.470 -0.001 0.000 0.353 152 S C 0.743 175.325 174.600 -0.030 0.000 0.849 152 S CA 0.410 58.586 58.200 -0.039 0.000 1.356 152 S CB -0.767 62.413 63.200 -0.032 0.000 1.217 152 S HN 0.786 nan 8.310 nan 0.000 0.559 153 L N 3.327 124.533 121.223 -0.028 0.000 2.450 153 L HA -0.045 4.295 4.340 -0.001 0.000 0.224 153 L C 1.564 178.424 176.870 -0.017 0.000 1.149 153 L CA 1.244 56.071 54.840 -0.022 0.000 0.816 153 L CB -0.627 41.420 42.059 -0.020 0.000 0.932 153 L HN 0.972 nan 8.230 nan 0.000 0.449 154 T N -0.553 113.992 114.554 -0.016 0.000 4.141 154 T HA -0.139 4.210 4.350 -0.001 0.000 0.352 154 T C 0.024 174.719 174.700 -0.010 0.000 0.756 154 T CA 0.152 62.245 62.100 -0.013 0.000 1.958 154 T CB -1.445 67.415 68.868 -0.012 0.000 1.848 154 T HN 0.184 nan 8.240 nan 0.000 0.872 155 K N 2.714 123.109 120.400 -0.009 0.000 2.361 155 K HA 0.147 4.467 4.320 -0.001 0.000 0.283 155 K C 0.543 177.140 176.600 -0.005 0.000 1.078 155 K CA 0.354 56.637 56.287 -0.007 0.000 1.041 155 K CB 0.064 32.560 32.500 -0.006 0.000 0.932 155 K HN 0.591 nan 8.250 nan 0.000 0.462 156 D N 2.000 122.397 120.400 -0.005 0.000 2.718 156 D HA -0.167 4.472 4.640 -0.001 0.000 0.242 156 D C -0.653 175.645 176.300 -0.004 0.000 1.123 156 D CA 0.540 54.538 54.000 -0.004 0.000 0.690 156 D CB -1.456 39.343 40.800 -0.002 0.000 1.059 156 D HN 0.572 nan 8.370 nan 0.000 0.429 157 K N -0.316 120.082 120.400 -0.005 0.000 5.230 157 K HA -0.240 4.079 4.320 -0.001 0.000 0.331 157 K C -0.111 176.487 176.600 -0.004 0.000 0.863 157 K CA 1.383 57.667 56.287 -0.005 0.000 1.030 157 K CB -0.313 32.185 32.500 -0.004 0.000 1.845 157 K HN 0.611 nan 8.250 nan 0.000 0.404 158 Q N 0.950 120.747 119.800 -0.005 0.000 2.599 158 Q HA 0.187 4.526 4.340 -0.001 0.000 0.248 158 Q C -1.178 174.818 176.000 -0.006 0.000 0.964 158 Q CA -0.595 55.206 55.803 -0.004 0.000 1.011 158 Q CB 1.230 29.967 28.738 -0.001 0.000 1.592 158 Q HN 0.307 nan 8.270 nan 0.000 0.443 159 V N 1.375 121.285 119.914 -0.006 0.000 2.377 159 V HA 0.375 4.494 4.120 -0.001 0.000 0.254 159 V C 0.162 176.250 176.094 -0.010 0.000 1.060 159 V CA 0.048 62.342 62.300 -0.011 0.000 1.068 159 V CB 0.372 32.188 31.823 -0.012 0.000 1.113 159 V HN 0.706 nan 8.190 nan 0.000 0.484 160 E N 6.403 126.594 120.200 -0.016 0.000 2.103 160 E HA 0.372 4.722 4.350 -0.001 0.000 0.254 160 E C -0.550 176.028 176.600 -0.037 0.000 0.940 160 E CA -0.673 55.718 56.400 -0.016 0.000 0.771 160 E CB 1.282 30.975 29.700 -0.011 0.000 1.153 160 E HN 0.960 nan 8.360 nan 0.000 0.428 161 L N 1.876 123.068 121.223 -0.053 0.000 2.275 161 L HA 0.589 4.929 4.340 -0.001 0.000 0.288 161 L C -0.222 176.548 176.870 -0.167 0.000 1.046 161 L CA -0.843 53.920 54.840 -0.130 0.000 0.805 161 L CB 1.050 43.009 42.059 -0.166 0.000 1.193 161 L HN 0.031 nan 8.230 nan 0.000 0.426 162 K N 3.032 123.312 120.400 -0.201 0.000 2.106 162 K HA 0.545 4.864 4.320 -0.001 0.000 0.246 162 K C -1.386 175.027 176.600 -0.312 0.000 0.987 162 K CA -0.599 55.602 56.287 -0.142 0.000 0.904 162 K CB 1.502 33.964 32.500 -0.063 0.000 1.071 162 K HN 0.507 nan 8.250 nan 0.000 0.453 163 Y N -0.166 120.097 120.300 -0.061 0.000 2.576 163 Y HA 0.353 4.903 4.550 -0.001 0.000 0.346 163 Y C -0.156 175.682 175.900 -0.103 0.000 1.018 163 Y CA -0.735 57.306 58.100 -0.098 0.000 1.050 163 Y CB 2.460 40.819 38.460 -0.167 0.000 1.280 163 Y HN 0.481 nan 8.280 nan 0.000 0.474 164 E N 0.777 121.017 120.200 0.066 0.000 2.375 164 E HA 0.183 4.532 4.350 -0.001 0.000 0.280 164 E C -2.042 174.573 176.600 0.026 0.000 0.972 164 E CA -0.750 55.664 56.400 0.025 0.000 0.782 164 E CB 1.532 31.268 29.700 0.059 0.000 1.229 164 E HN 0.653 nan 8.360 nan 0.000 0.439 165 W N 2.905 124.214 121.300 0.015 0.000 2.287 165 W HA 0.394 5.053 4.660 -0.001 0.000 0.313 165 W C 0.003 176.474 176.519 -0.080 0.000 1.267 165 W CA -0.446 56.890 57.345 -0.015 0.000 1.201 165 W CB 1.057 30.505 29.460 -0.020 0.000 1.196 165 W HN 0.167 nan 8.180 nan 0.000 0.536 166 V N 0.020 120.009 119.914 0.124 0.000 3.078 166 V HA 0.434 4.553 4.120 -0.001 0.000 0.311 166 V C -0.805 175.059 176.094 -0.382 0.000 1.138 166 V CA -1.533 60.647 62.300 -0.201 0.000 1.007 166 V CB 1.837 33.414 31.823 -0.411 0.000 1.045 166 V HN 0.564 nan 8.190 nan 0.000 0.432 167 E N 1.689 121.629 120.200 -0.434 0.000 2.035 167 E HA 0.452 4.802 4.350 -0.001 0.000 0.271 167 E C -1.430 174.841 176.600 -0.547 0.000 0.953 167 E CA -0.557 55.613 56.400 -0.383 0.000 0.777 167 E CB 0.589 30.170 29.700 -0.197 0.000 1.104 167 E HN 0.568 nan 8.360 nan 0.000 0.408 168 F N 1.934 121.632 119.950 -0.419 0.000 2.410 168 F HA 0.260 4.787 4.527 -0.001 0.000 0.334 168 F C 0.987 176.656 175.800 -0.218 0.000 1.134 168 F CA -0.091 57.690 58.000 -0.366 0.000 1.227 168 F CB 1.425 39.983 39.000 -0.736 0.000 1.194 168 F HN 0.177 nan 8.300 nan 0.000 0.571 169 T N 3.306 117.897 114.554 0.061 0.000 2.876 169 T HA 0.663 5.012 4.350 -0.001 0.000 0.289 169 T C -0.583 174.230 174.700 0.189 0.000 1.014 169 T CA -0.638 61.526 62.100 0.107 0.000 0.986 169 T CB 1.186 70.085 68.868 0.053 0.000 1.021 169 T HN 0.321 nan 8.240 nan 0.000 0.458 170 L N 3.555 124.898 121.223 0.201 0.000 2.303 170 L HA 0.561 4.901 4.340 -0.001 0.000 0.266 170 L C -1.854 175.113 176.870 0.162 0.000 1.011 170 L CA -2.369 52.596 54.840 0.209 0.000 0.818 170 L CB 2.176 44.375 42.059 0.235 0.000 1.326 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 P HA 0.189 nan 4.420 nan 0.000 0.205 171 P C 0.151 177.531 177.300 0.134 0.000 1.858 171 P CA -0.202 62.979 63.100 0.134 0.000 0.998 171 P CB 0.767 32.544 31.700 0.129 0.000 1.875 172 E N 0.904 121.186 120.200 0.138 0.000 3.995 172 E HA -0.351 3.999 4.350 -0.001 0.000 0.245 172 E C 1.780 178.469 176.600 0.149 0.000 1.300 172 E CA 2.590 59.074 56.400 0.140 0.000 2.077 172 E CB -1.824 27.962 29.700 0.144 0.000 1.830 172 E HN 0.452 nan 8.360 nan 0.000 0.271 173 G N 3.119 112.014 108.800 0.158 0.000 2.556 173 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.220 173 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.220 173 G C 0.698 175.767 174.900 0.280 0.000 1.156 173 G CA 1.385 46.602 45.100 0.195 0.000 0.766 173 G HN 0.573 nan 8.290 nan 0.000 0.583 174 N N -0.215 118.604 118.700 0.198 0.000 2.374 174 N HA 0.138 4.878 4.740 -0.001 0.000 0.241 174 N C -0.522 175.140 175.510 0.253 0.000 1.262 174 N CA 0.711 53.849 53.050 0.147 0.000 0.880 174 N CB 0.277 38.809 38.487 0.075 0.000 1.105 174 N HN 0.723 nan 8.380 nan 0.000 0.438 175 Y N -2.894 117.403 120.300 -0.004 0.000 2.681 175 Y HA 0.434 4.983 4.550 -0.001 0.000 0.280 175 Y C -1.541 174.344 175.900 -0.025 0.000 1.079 175 Y CA -0.905 57.184 58.100 -0.019 0.000 1.292 175 Y CB -0.002 38.447 38.460 -0.019 0.000 1.126 175 Y HN 0.382 nan 8.280 nan 0.000 0.553 176 S N 1.160 116.865 115.700 0.009 0.000 2.568 176 S HA 0.219 4.689 4.470 -0.001 0.000 0.293 176 S C 0.775 175.358 174.600 -0.028 0.000 1.089 176 S CA -0.539 57.644 58.200 -0.028 0.000 0.945 176 S CB 1.743 64.892 63.200 -0.085 0.000 1.077 176 S HN 0.764 nan 8.310 nan 0.000 0.485 177 E N 0.621 120.804 120.200 -0.029 0.000 2.208 177 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 177 E C 0.948 177.504 176.600 -0.074 0.000 0.988 177 E CA 1.342 57.711 56.400 -0.052 0.000 0.828 177 E CB -0.355 29.317 29.700 -0.045 0.000 0.763 177 E HN 0.515 nan 8.360 nan 0.000 0.478 178 T N 1.101 115.610 114.554 -0.075 0.000 2.755 178 T HA -0.029 4.320 4.350 -0.001 0.000 0.251 178 T C 1.786 176.413 174.700 -0.121 0.000 1.044 178 T CA 1.039 63.084 62.100 -0.092 0.000 1.154 178 T CB -0.211 68.601 68.868 -0.093 0.000 0.866 178 T HN 0.117 nan 8.240 nan 0.000 0.416 179 M N 1.418 120.928 119.600 -0.151 0.000 2.460 179 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 179 M C 1.694 177.887 176.300 -0.179 0.000 1.071 179 M CA 1.145 56.303 55.300 -0.238 0.000 1.096 179 M CB -0.504 31.939 32.600 -0.262 0.000 1.408 179 M HN 0.218 nan 8.290 nan 0.000 0.463 180 T N 1.223 115.716 114.554 -0.103 0.000 2.915 180 T HA -0.055 4.295 4.350 -0.001 0.000 0.269 180 T C 1.724 176.385 174.700 -0.065 0.000 1.071 180 T CA 0.824 62.888 62.100 -0.060 0.000 1.132 180 T CB -0.054 68.784 68.868 -0.051 0.000 0.878 180 T HN 0.282 nan 8.240 nan 0.000 0.479 181 I N 2.160 122.679 120.570 -0.086 0.000 2.133 181 I HA -0.097 4.073 4.170 -0.001 0.000 0.238 181 I C 2.024 178.174 176.117 0.056 0.000 1.074 181 I CA 1.467 62.743 61.300 -0.040 0.000 1.342 181 I CB -1.464 36.518 38.000 -0.030 0.000 1.053 181 I HN 0.204 nan 8.210 nan 0.000 0.404 182 D N 0.916 121.300 120.400 -0.025 0.000 2.190 182 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 182 D C 2.260 178.646 176.300 0.144 0.000 0.992 182 D CA 0.769 54.759 54.000 -0.018 0.000 0.854 182 D CB -0.068 40.519 40.800 -0.355 0.000 0.936 182 D HN 0.096 nan 8.370 nan 0.000 0.462 183 L N -0.092 121.183 121.223 0.086 0.000 2.056 183 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 183 L C 2.099 179.152 176.870 0.304 0.000 1.078 183 L CA 1.472 56.459 54.840 0.245 0.000 0.749 183 L CB -0.778 41.377 42.059 0.161 0.000 0.901 183 L HN 0.209 nan 8.230 nan 0.000 0.433 184 M N -0.827 118.944 119.600 0.285 0.000 2.086 184 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 184 M C 1.931 178.450 176.300 0.365 0.000 1.067 184 M CA 1.451 57.005 55.300 0.423 0.000 1.116 184 M CB -0.606 32.176 32.600 0.302 0.000 1.348 184 M HN 0.182 nan 8.290 nan 0.000 0.407 185 N N 0.918 119.780 118.700 0.271 0.000 2.094 185 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 185 N C 1.422 177.024 175.510 0.154 0.000 1.023 185 N CA 1.814 54.945 53.050 0.135 0.000 0.857 185 N CB -0.716 37.853 38.487 0.136 0.000 1.013 185 N HN 0.452 nan 8.380 nan 0.000 0.426 186 N N 0.636 119.481 118.700 0.241 0.000 2.069 186 N HA -0.125 4.614 4.740 -0.001 0.000 0.191 186 N C 1.255 176.896 175.510 0.218 0.000 1.031 186 N CA 1.945 55.121 53.050 0.210 0.000 0.852 186 N CB -0.306 38.356 38.487 0.293 0.000 1.018 186 N HN 0.173 nan 8.380 nan 0.000 0.423 187 A N -0.655 122.346 122.820 0.303 0.000 2.238 187 A HA 0.227 4.547 4.320 -0.001 0.000 0.208 187 A C 1.999 179.905 177.584 0.536 0.000 1.177 187 A CA 0.052 52.314 52.037 0.376 0.000 0.804 187 A CB -0.508 18.730 19.000 0.395 0.000 0.823 187 A HN 0.440 nan 8.150 nan 0.000 0.482 188 I N -1.189 119.583 120.570 0.337 0.000 2.500 188 I HA -0.128 4.041 4.170 -0.001 0.000 0.252 188 I C 2.101 178.430 176.117 0.354 0.000 1.142 188 I CA 0.741 62.196 61.300 0.257 0.000 1.451 188 I CB 0.169 38.130 38.000 -0.065 0.000 1.093 188 I HN 0.175 nan 8.210 nan 0.000 0.430 189 V N 0.049 120.112 119.914 0.248 0.000 2.500 189 V HA -0.131 3.988 4.120 -0.001 0.000 0.243 189 V C 2.159 178.397 176.094 0.240 0.000 1.039 189 V CA 1.288 63.715 62.300 0.212 0.000 1.053 189 V CB -0.397 31.458 31.823 0.053 0.000 0.695 189 V HN 0.332 nan 8.190 nan 0.000 0.463 190 E N -0.409 119.909 120.200 0.198 0.000 2.267 190 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 190 E C 1.965 178.646 176.600 0.135 0.000 0.998 190 E CA 1.498 57.985 56.400 0.145 0.000 0.830 190 E CB -0.113 29.667 29.700 0.132 0.000 0.751 190 E HN 0.782 nan 8.360 nan 0.000 0.491 191 H N -0.365 118.810 119.070 0.175 0.000 2.317 191 H HA -0.158 4.398 4.556 -0.001 0.000 0.304 191 H C 1.974 177.397 175.328 0.159 0.000 1.067 191 H CA 1.635 57.768 56.048 0.141 0.000 1.352 191 H CB -0.457 29.427 29.762 0.203 0.000 1.398 191 H HN 0.150 nan 8.280 nan 0.000 0.510 192 Y N 1.221 121.436 120.300 -0.142 0.000 2.102 192 Y HA -0.257 4.293 4.550 -0.001 0.000 0.280 192 Y C 2.048 177.886 175.900 -0.103 0.000 1.178 192 Y CA 2.092 60.133 58.100 -0.098 0.000 1.146 192 Y CB -0.564 37.949 38.460 0.089 0.000 0.968 192 Y HN 0.293 nan 8.280 nan 0.000 0.504 193 L N 0.088 121.290 121.223 -0.036 0.000 2.362 193 L HA -0.170 4.169 4.340 -0.001 0.000 0.219 193 L C 2.475 179.241 176.870 -0.173 0.000 1.134 193 L CA 1.224 55.988 54.840 -0.127 0.000 0.807 193 L CB -0.459 41.608 42.059 0.013 0.000 0.927 193 L HN 0.194 nan 8.230 nan 0.000 0.447 194 K N -0.473 119.810 120.400 -0.196 0.000 2.335 194 K HA 0.056 4.375 4.320 -0.001 0.000 0.195 194 K C 1.423 177.896 176.600 -0.211 0.000 1.058 194 K CA 0.761 56.945 56.287 -0.173 0.000 0.988 194 K CB 0.870 33.296 32.500 -0.124 0.000 0.880 194 K HN 0.211 nan 8.250 nan 0.000 0.513 195 V N -2.588 117.139 119.914 -0.312 0.000 3.161 195 V HA 0.141 4.260 4.120 -0.001 0.000 0.228 195 V C 2.023 177.973 176.094 -0.240 0.000 1.415 195 V CA 0.606 62.759 62.300 -0.244 0.000 1.285 195 V CB -0.091 31.620 31.823 -0.185 0.000 1.100 195 V HN 0.169 nan 8.190 nan 0.000 0.478 196 G N 2.588 111.205 108.800 -0.305 0.000 2.511 196 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 196 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 196 G C 1.560 176.288 174.900 -0.286 0.000 1.218 196 G CA 1.570 46.565 45.100 -0.176 0.000 0.788 196 G HN 0.650 nan 8.290 nan 0.000 0.560 197 R N -0.151 119.896 120.500 -0.756 0.000 2.120 197 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 197 R C 2.238 178.386 176.300 -0.252 0.000 1.123 197 R CA 1.488 57.276 56.100 -0.520 0.000 0.975 197 R CB -0.427 29.456 30.300 -0.695 0.000 0.866 197 R HN 0.282 nan 8.270 nan 0.000 0.446 198 Q N 0.838 120.488 119.800 -0.251 0.000 2.291 198 Q HA -0.019 4.321 4.340 -0.001 0.000 0.205 198 Q C 0.328 176.263 176.000 -0.107 0.000 0.970 198 Q CA 0.904 56.615 55.803 -0.153 0.000 0.876 198 Q CB -0.142 28.510 28.738 -0.143 0.000 0.935 198 Q HN 0.445 nan 8.270 nan 0.000 0.455 199 N N -0.510 118.126 118.700 -0.106 0.000 2.389 199 N HA 0.243 4.982 4.740 -0.001 0.000 0.260 199 N C 0.480 175.957 175.510 -0.056 0.000 1.191 199 N CA 0.650 53.658 53.050 -0.070 0.000 0.885 199 N CB 1.272 39.723 38.487 -0.060 0.000 1.162 199 N HN 0.369 nan 8.380 nan 0.000 0.512 200 G N -1.018 107.748 108.800 -0.055 0.000 2.213 200 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.226 200 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.226 200 G C -0.034 174.867 174.900 0.003 0.000 0.992 200 G CA -0.180 44.902 45.100 -0.029 0.000 0.632 200 G HN 0.195 nan 8.290 nan 0.000 0.511 201 V N 2.532 122.464 119.914 0.030 0.000 2.521 201 V HA 0.457 4.576 4.120 -0.001 0.000 0.286 201 V C 1.280 177.534 176.094 0.266 0.000 1.034 201 V CA -0.139 62.237 62.300 0.127 0.000 1.045 201 V CB 1.200 33.122 31.823 0.165 0.000 0.974 201 V HN 0.373 nan 8.190 nan 0.000 0.480 202 L N 4.217 125.526 121.223 0.143 0.000 2.464 202 L HA 0.207 4.546 4.340 -0.001 0.000 0.264 202 L C 1.690 178.574 176.870 0.024 0.000 1.199 202 L CA 0.202 55.105 54.840 0.105 0.000 0.818 202 L CB 0.337 42.406 42.059 0.017 0.000 1.102 202 L HN 0.657 nan 8.230 nan 0.000 0.473 203 E N 0.254 120.421 120.200 -0.055 0.000 2.150 203 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 203 E C 1.777 178.144 176.600 -0.389 0.000 0.985 203 E CA 1.413 57.601 56.400 -0.353 0.000 0.814 203 E CB 0.039 29.544 29.700 -0.325 0.000 0.752 203 E HN 0.766 nan 8.360 nan 0.000 0.466 204 S N 0.659 116.244 115.700 -0.191 0.000 2.607 204 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 204 S C 0.468 175.047 174.600 -0.035 0.000 0.969 204 S CA 0.358 58.499 58.200 -0.099 0.000 0.927 204 S CB 0.117 63.284 63.200 -0.054 0.000 0.772 204 S HN -0.035 nan 8.310 nan 0.000 0.533 205 D N 0.908 121.274 120.400 -0.056 0.000 2.892 205 D HA 0.362 5.001 4.640 -0.001 0.000 0.291 205 D C 0.882 177.178 176.300 -0.008 0.000 1.341 205 D CA -0.362 53.633 54.000 -0.007 0.000 0.844 205 D CB 0.257 41.049 40.800 -0.015 0.000 1.093 205 D HN 0.222 nan 8.370 nan 0.000 0.480 206 I N 0.300 120.858 120.570 -0.021 0.000 2.163 206 I HA -0.010 4.159 4.170 -0.001 0.000 0.240 206 I C 1.905 178.012 176.117 -0.016 0.000 1.081 206 I CA 1.754 63.011 61.300 -0.073 0.000 1.353 206 I CB -0.711 37.229 38.000 -0.100 0.000 1.054 206 I HN 0.354 nan 8.210 nan 0.000 0.407 207 G N 0.351 109.133 108.800 -0.031 0.000 3.110 207 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.238 207 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.238 207 G C 0.125 174.923 174.900 -0.170 0.000 1.647 207 G CA 0.038 45.108 45.100 -0.050 0.000 1.146 207 G HN 0.415 nan 8.290 nan 0.000 0.545 208 V N -0.123 119.683 119.914 -0.179 0.000 2.439 208 V HA 0.712 4.831 4.120 -0.001 0.000 0.271 208 V C 0.173 176.003 176.094 -0.439 0.000 1.040 208 V CA 0.308 62.424 62.300 -0.307 0.000 1.002 208 V CB 1.245 32.867 31.823 -0.335 0.000 1.000 208 V HN 0.818 nan 8.190 nan 0.000 0.477 209 K N 5.119 125.244 120.400 -0.459 0.000 2.535 209 K HA 0.471 4.790 4.320 -0.001 0.000 0.251 209 K C -1.717 174.717 176.600 -0.277 0.000 0.942 209 K CA -0.586 55.448 56.287 -0.422 0.000 0.798 209 K CB 2.058 34.396 32.500 -0.271 0.000 1.267 209 K HN 0.700 nan 8.250 nan 0.000 0.434 210 F N 3.019 122.937 119.950 -0.053 0.000 2.313 210 F HA 0.215 4.741 4.527 -0.001 0.000 0.369 210 F C 0.835 176.627 175.800 -0.012 0.000 1.109 210 F CA -0.864 57.113 58.000 -0.039 0.000 1.132 210 F CB 0.944 39.901 39.000 -0.072 0.000 1.291 210 F HN 0.387 nan 8.300 nan 0.000 0.496 211 D N 0.774 121.286 120.400 0.186 0.000 2.549 211 D HA 0.307 4.947 4.640 -0.001 0.000 0.270 211 D C 0.849 177.231 176.300 0.136 0.000 1.181 211 D CA -0.187 53.906 54.000 0.155 0.000 1.070 211 D CB 1.861 42.792 40.800 0.218 0.000 1.154 211 D HN 0.476 nan 8.370 nan 0.000 0.602 212 T N -3.139 111.474 114.554 0.097 0.000 3.041 212 T HA 0.184 4.534 4.350 -0.001 0.000 0.276 212 T C 0.610 175.315 174.700 0.007 0.000 0.948 212 T CA -0.425 61.696 62.100 0.036 0.000 0.885 212 T CB 0.252 69.110 68.868 -0.016 0.000 1.175 212 T HN 0.443 nan 8.240 nan 0.000 0.529 213 R N 0.984 121.509 120.500 0.042 0.000 2.643 213 R HA 0.531 4.871 4.340 -0.001 0.000 0.272 213 R C -0.629 175.654 176.300 -0.028 0.000 0.995 213 R CA -0.865 55.232 56.100 -0.005 0.000 1.032 213 R CB 0.462 30.682 30.300 -0.132 0.000 1.126 213 R HN -0.036 nan 8.270 nan 0.000 0.505 214 N N 1.606 120.244 118.700 -0.102 0.000 2.420 214 N HA 0.008 4.747 4.740 -0.001 0.000 0.262 214 N C -0.248 175.216 175.510 -0.076 0.000 1.144 214 N CA -0.054 52.948 53.050 -0.080 0.000 0.952 214 N CB 0.318 38.519 38.487 -0.477 0.000 1.081 214 N HN 0.550 nan 8.380 nan 0.000 0.480 215 F N 2.312 122.249 119.950 -0.022 0.000 2.179 215 F HA 0.183 4.710 4.527 -0.001 0.000 0.292 215 F C 2.215 178.002 175.800 -0.022 0.000 1.089 215 F CA 0.554 58.481 58.000 -0.121 0.000 1.295 215 F CB 0.059 38.904 39.000 -0.259 0.000 1.041 215 F HN 0.429 nan 8.300 nan 0.000 0.487 216 R N 0.639 121.198 120.500 0.099 0.000 2.366 216 R HA -0.037 4.302 4.340 -0.001 0.000 0.201 216 R C -0.426 175.838 176.300 -0.059 0.000 1.057 216 R CA 0.044 56.071 56.100 -0.121 0.000 1.086 216 R CB -0.745 29.250 30.300 -0.508 0.000 0.914 216 R HN 0.069 nan 8.270 nan 0.000 0.476 217 L N -0.311 120.921 121.223 0.014 0.000 2.265 217 L HA 0.278 4.617 4.340 -0.001 0.000 0.288 217 L C 1.043 177.960 176.870 0.079 0.000 1.058 217 L CA 0.860 55.704 54.840 0.007 0.000 0.809 217 L CB 1.464 43.465 42.059 -0.097 0.000 1.179 217 L HN 0.354 nan 8.230 nan 0.000 0.429 218 G N 3.853 112.709 108.800 0.094 0.000 2.259 218 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 218 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 218 G C 0.342 175.334 174.900 0.153 0.000 1.001 218 G CA -0.011 45.152 45.100 0.104 0.000 0.627 218 G HN 0.530 nan 8.290 nan 0.000 0.501 219 F N 3.094 123.050 119.950 0.010 0.000 2.607 219 F HA 0.447 4.974 4.527 -0.001 0.000 0.374 219 F C 0.315 176.100 175.800 -0.025 0.000 1.104 219 F CA 0.359 58.361 58.000 0.002 0.000 1.296 219 F CB 0.623 39.620 39.000 -0.004 0.000 1.085 219 F HN 0.098 nan 8.300 nan 0.000 0.584 220 D N 8.094 128.254 120.400 -0.400 0.000 2.278 220 D HA 0.232 4.871 4.640 -0.001 0.000 0.245 220 D C -1.838 173.950 176.300 -0.853 0.000 1.052 220 D CA -1.805 51.932 54.000 -0.440 0.000 0.834 220 D CB 2.334 42.950 40.800 -0.306 0.000 1.194 220 D HN 0.269 nan 8.370 nan 0.000 0.481 221 P HA -0.063 nan 4.420 nan 0.000 0.223 221 P C 1.259 178.389 177.300 -0.284 0.000 1.151 221 P CA 0.532 63.446 63.100 -0.310 0.000 0.787 221 P CB 0.529 32.202 31.700 -0.045 0.000 0.788 222 V N -1.278 118.477 119.914 -0.264 0.000 3.125 222 V HA -0.024 4.095 4.120 -0.001 0.000 0.249 222 V C 2.292 178.254 176.094 -0.220 0.000 1.113 222 V CA 1.591 63.775 62.300 -0.193 0.000 1.106 222 V CB -1.822 29.917 31.823 -0.140 0.000 0.768 222 V HN 0.078 nan 8.190 nan 0.000 0.468 223 T N 0.519 114.897 114.554 -0.293 0.000 2.942 223 T HA 0.155 4.505 4.350 -0.001 0.000 0.265 223 T C 1.734 176.269 174.700 -0.274 0.000 1.062 223 T CA 1.360 63.301 62.100 -0.263 0.000 1.139 223 T CB -0.319 68.387 68.868 -0.271 0.000 0.883 223 T HN 0.873 nan 8.240 nan 0.000 0.468 224 G N 1.176 109.706 108.800 -0.451 0.000 2.155 224 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 224 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 224 G C -0.062 174.766 174.900 -0.120 0.000 0.983 224 G CA 0.263 45.161 45.100 -0.337 0.000 0.676 224 G HN 0.528 nan 8.290 nan 0.000 0.528 225 L N -0.987 120.091 121.223 -0.242 0.000 2.415 225 L HA 0.609 4.949 4.340 -0.001 0.000 0.256 225 L C 0.331 177.230 176.870 0.047 0.000 1.010 225 L CA -1.579 53.281 54.840 0.032 0.000 0.826 225 L CB 2.148 44.193 42.059 -0.023 0.000 1.405 225 L HN -0.117 nan 8.230 nan 0.000 0.410 226 V N 2.166 122.174 119.914 0.156 0.000 2.439 226 V HA 0.047 4.166 4.120 -0.001 0.000 0.271 226 V C 1.169 177.262 176.094 -0.002 0.000 1.040 226 V CA -0.242 62.127 62.300 0.116 0.000 1.002 226 V CB 1.034 32.916 31.823 0.099 0.000 1.000 226 V HN 0.725 nan 8.190 nan 0.000 0.477 227 M N 5.507 125.094 119.600 -0.022 0.000 2.175 227 M HA 0.036 4.516 4.480 -0.001 0.000 0.264 227 M C -0.452 175.820 176.300 -0.047 0.000 1.063 227 M CA 1.372 56.632 55.300 -0.068 0.000 1.119 227 M CB -1.752 30.795 32.600 -0.089 0.000 1.377 227 M HN 0.442 nan 8.290 nan 0.000 0.415 228 P HA 0.323 nan 4.420 nan 0.000 0.254 228 P C 0.548 177.837 177.300 -0.018 0.000 1.620 228 P CA 0.319 63.414 63.100 -0.009 0.000 1.050 228 P CB 0.003 31.709 31.700 0.009 0.000 1.539 229 G N -0.705 108.067 108.800 -0.046 0.000 2.205 229 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.269 229 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.269 229 G C 0.171 175.011 174.900 -0.100 0.000 0.977 229 G CA 0.323 45.384 45.100 -0.064 0.000 0.652 229 G HN 0.377 nan 8.290 nan 0.000 0.539 230 V N -0.054 119.797 119.914 -0.106 0.000 2.623 230 V HA 0.488 4.607 4.120 -0.001 0.000 0.304 230 V C -0.101 175.950 176.094 -0.071 0.000 1.054 230 V CA -1.598 60.654 62.300 -0.080 0.000 0.882 230 V CB 1.483 33.312 31.823 0.009 0.000 1.002 230 V HN 0.241 nan 8.190 nan 0.000 0.424 231 Y N 1.527 121.808 120.300 -0.032 0.000 2.544 231 Y HA 0.126 4.675 4.550 -0.001 0.000 0.330 231 Y C 1.560 177.359 175.900 -0.168 0.000 1.136 231 Y CA -0.162 57.841 58.100 -0.162 0.000 1.417 231 Y CB 0.336 38.549 38.460 -0.411 0.000 1.229 231 Y HN 0.642 nan 8.280 nan 0.000 0.532 232 T N 3.041 117.617 114.554 0.037 0.000 2.758 232 T HA -0.137 4.212 4.350 -0.001 0.000 0.249 232 T C 0.563 175.264 174.700 0.003 0.000 1.011 232 T CA -0.011 62.101 62.100 0.021 0.000 1.301 232 T CB -0.766 68.121 68.868 0.030 0.000 0.992 232 T HN 0.516 nan 8.240 nan 0.000 0.549 233 N N 3.089 121.796 118.700 0.012 0.000 3.117 233 N HA 0.063 4.802 4.740 -0.001 0.000 0.323 233 N C -0.160 175.357 175.510 0.011 0.000 1.245 233 N CA -0.009 53.042 53.050 0.002 0.000 1.191 233 N CB 0.135 38.634 38.487 0.021 0.000 1.451 233 N HN 0.584 nan 8.380 nan 0.000 0.555 234 E N 0.145 120.373 120.200 0.047 0.000 2.224 234 E HA 0.534 4.883 4.350 -0.001 0.000 0.265 234 E C -0.962 175.658 176.600 0.034 0.000 0.878 234 E CA -0.881 55.535 56.400 0.027 0.000 0.759 234 E CB 1.242 30.989 29.700 0.078 0.000 1.164 234 E HN 0.341 nan 8.360 nan 0.000 0.414 235 A N 3.859 126.588 122.820 -0.151 0.000 2.511 235 A HA 0.250 4.570 4.320 -0.001 0.000 0.242 235 A C -0.488 176.788 177.584 -0.514 0.000 1.069 235 A CA 0.247 52.152 52.037 -0.220 0.000 0.763 235 A CB -0.042 18.803 19.000 -0.257 0.000 1.001 235 A HN 0.689 nan 8.150 nan 0.000 0.498 236 F N 2.630 122.405 119.950 -0.291 0.000 2.881 236 F HA 0.264 4.791 4.527 -0.001 0.000 0.343 236 F C 1.173 176.887 175.800 -0.142 0.000 1.233 236 F CA 0.317 58.155 58.000 -0.270 0.000 1.262 236 F CB -0.320 38.494 39.000 -0.310 0.000 0.980 236 F HN 0.943 nan 8.300 nan 0.000 0.506 237 H N -2.054 116.939 119.070 -0.128 0.000 1.562 237 H HA -0.203 4.353 4.556 -0.001 0.000 0.090 237 H C -1.935 173.374 175.328 -0.031 0.000 0.613 237 H CA 0.826 56.828 56.048 -0.077 0.000 1.889 237 H CB -2.382 27.346 29.762 -0.056 0.000 2.240 237 H HN 0.023 nan 8.280 nan 0.000 0.959 238 P HA 0.149 nan 4.420 nan 0.000 0.274 238 P C -0.922 176.498 177.300 0.201 0.000 1.291 238 P CA 0.175 63.383 63.100 0.181 0.000 0.815 238 P CB 0.010 31.911 31.700 0.334 0.000 0.897 239 D N 3.657 124.105 120.400 0.080 0.000 2.586 239 D HA -0.059 4.581 4.640 -0.001 0.000 0.234 239 D C 0.790 177.203 176.300 0.188 0.000 1.132 239 D CA 0.435 54.478 54.000 0.072 0.000 0.860 239 D CB 0.044 40.827 40.800 -0.028 0.000 1.159 239 D HN 0.285 nan 8.370 nan 0.000 0.490 240 I N 1.213 121.938 120.570 0.259 0.000 3.138 240 I HA 0.154 4.323 4.170 -0.001 0.000 0.288 240 I C 0.623 176.928 176.117 0.314 0.000 1.148 240 I CA -0.472 61.059 61.300 0.386 0.000 1.315 240 I CB 0.427 38.599 38.000 0.286 0.000 1.426 240 I HN 0.284 nan 8.210 nan 0.000 0.615 241 I N 3.871 124.651 120.570 0.349 0.000 2.382 241 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 241 I C -0.666 175.534 176.117 0.139 0.000 1.002 241 I CA -0.366 61.109 61.300 0.291 0.000 1.135 241 I CB 1.221 39.395 38.000 0.290 0.000 1.288 241 I HN 0.282 nan 8.210 nan 0.000 0.448 242 L N 8.024 129.241 121.223 -0.009 0.000 2.307 242 L HA 0.672 5.012 4.340 -0.001 0.000 0.284 242 L C -0.957 175.805 176.870 -0.181 0.000 1.023 242 L CA -0.652 54.094 54.840 -0.156 0.000 0.810 242 L CB 1.154 43.013 42.059 -0.333 0.000 1.231 242 L HN 0.418 nan 8.230 nan 0.000 0.423 243 L N 4.553 125.710 121.223 -0.109 0.000 2.513 243 L HA 0.630 4.969 4.340 -0.001 0.000 0.261 243 L C -2.871 173.904 176.870 -0.159 0.000 0.945 243 L CA -1.385 53.394 54.840 -0.102 0.000 0.848 243 L CB 2.811 44.855 42.059 -0.025 0.000 1.334 243 L HN 0.339 nan 8.230 nan 0.000 0.407 244 P HA 0.310 nan 4.420 nan 0.000 0.308 244 P C 0.475 177.350 177.300 -0.708 0.000 1.497 244 P CA -0.240 62.365 63.100 -0.825 0.000 1.101 244 P CB 2.188 33.718 31.700 -0.283 0.000 1.095 245 G N 2.586 110.764 108.800 -1.037 0.000 2.302 245 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.263 245 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.263 245 G C 0.440 174.894 174.900 -0.743 0.000 0.995 245 G CA 0.775 45.505 45.100 -0.616 0.000 0.622 245 G HN 0.794 nan 8.290 nan 0.000 0.538 246 C N -1.986 117.004 119.300 -0.516 0.000 3.462 246 C HA 1.112 5.571 4.460 -0.001 0.000 0.298 246 C C 1.036 175.890 174.990 -0.227 0.000 3.205 246 C CA 0.001 58.755 59.018 -0.440 0.000 1.845 246 C CB 1.281 28.866 27.740 -0.258 0.000 3.397 246 C HN 2.146 nan 8.230 nan 0.000 0.473 247 G N -1.109 107.600 108.800 -0.152 0.000 2.322 247 G HA2 0.604 4.564 3.960 -0.001 0.000 0.295 247 G HA3 0.604 4.564 3.960 -0.001 0.000 0.295 247 G C -1.166 173.822 174.900 0.146 0.000 1.369 247 G CA 0.197 45.305 45.100 0.014 0.000 0.821 247 G HN 1.997 nan 8.290 nan 0.000 0.536 248 V N -2.459 117.528 119.914 0.122 0.000 3.234 248 V HA 0.946 5.065 4.120 -0.001 0.000 0.317 248 V C -0.844 175.162 176.094 -0.146 0.000 1.147 248 V CA -0.584 61.716 62.300 -0.001 0.000 1.037 248 V CB 2.176 33.916 31.823 -0.138 0.000 1.148 248 V HN 1.024 nan 8.190 nan 0.000 0.455 249 D N -0.105 120.003 120.400 -0.487 0.000 2.548 249 D HA 0.285 4.925 4.640 -0.001 0.000 0.214 249 D C -1.529 174.408 176.300 -0.605 0.000 1.345 249 D CA -0.247 53.461 54.000 -0.488 0.000 0.945 249 D CB 1.554 42.061 40.800 -0.488 0.000 1.499 249 D HN 0.511 nan 8.370 nan 0.000 0.579 250 F N 2.452 122.370 119.950 -0.053 0.000 2.850 250 F HA 0.153 4.679 4.527 -0.001 0.000 0.306 250 F C 2.200 178.035 175.800 0.058 0.000 1.162 250 F CA -0.316 57.705 58.000 0.035 0.000 1.327 250 F CB 1.110 40.123 39.000 0.022 0.000 0.953 250 F HN 0.297 nan 8.300 nan 0.000 0.507 251 T N -0.886 113.690 114.554 0.037 0.000 2.929 251 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 251 T C 0.776 175.353 174.700 -0.206 0.000 1.085 251 T CA 1.503 63.547 62.100 -0.094 0.000 1.125 251 T CB -0.264 68.459 68.868 -0.242 0.000 0.874 251 T HN 0.255 nan 8.240 nan 0.000 0.494 252 H N 0.051 119.096 119.070 -0.041 0.000 2.716 252 H HA 0.541 5.096 4.556 -0.001 0.000 0.230 252 H C -0.733 174.537 175.328 -0.097 0.000 1.401 252 H CA -0.366 55.592 56.048 -0.149 0.000 1.168 252 H CB 0.289 29.879 29.762 -0.286 0.000 1.935 252 H HN 0.127 nan 8.280 nan 0.000 0.538 253 S N -0.069 115.741 115.700 0.184 0.000 2.556 253 S HA 0.438 4.908 4.470 -0.001 0.000 0.271 253 S C 0.495 175.196 174.600 0.168 0.000 1.135 253 S CA -0.649 57.680 58.200 0.216 0.000 0.858 253 S CB 1.615 65.040 63.200 0.376 0.000 1.114 253 S HN 0.460 nan 8.310 nan 0.000 0.468 254 R N 2.130 122.693 120.500 0.105 0.000 2.362 254 R HA 0.341 4.680 4.340 -0.001 0.000 0.227 254 R C 1.236 177.481 176.300 -0.093 0.000 0.905 254 R CA 0.107 56.213 56.100 0.010 0.000 1.067 254 R CB -0.109 30.194 30.300 0.006 0.000 1.078 254 R HN 0.572 nan 8.270 nan 0.000 0.516 255 L N 0.626 121.784 121.223 -0.108 0.000 2.265 255 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 255 L C 2.283 178.767 176.870 -0.643 0.000 1.117 255 L CA 1.344 56.006 54.840 -0.297 0.000 0.782 255 L CB -0.311 41.619 42.059 -0.216 0.000 0.914 255 L HN 0.233 nan 8.230 nan 0.000 0.441 256 S N -1.067 114.174 115.700 -0.765 0.000 2.442 256 S HA -0.182 4.287 4.470 -0.001 0.000 0.236 256 S C 1.767 176.107 174.600 -0.432 0.000 1.007 256 S CA 1.116 58.812 58.200 -0.839 0.000 0.965 256 S CB -0.454 62.545 63.200 -0.334 0.000 0.773 256 S HN 0.488 nan 8.310 nan 0.000 0.504 257 N N 1.118 119.639 118.700 -0.298 0.000 2.216 257 N HA 0.032 4.771 4.740 -0.001 0.000 0.183 257 N C 1.750 177.121 175.510 -0.232 0.000 1.017 257 N CA 0.885 53.802 53.050 -0.221 0.000 0.861 257 N CB -0.312 38.079 38.487 -0.159 0.000 0.986 257 N HN 0.295 nan 8.380 nan 0.000 0.428 258 L N 1.870 122.934 121.223 -0.265 0.000 2.042 258 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 258 L C 2.015 178.721 176.870 -0.274 0.000 1.076 258 L CA 1.299 55.995 54.840 -0.241 0.000 0.749 258 L CB -0.854 41.053 42.059 -0.253 0.000 0.893 258 L HN 0.193 nan 8.230 nan 0.000 0.432 259 L N -0.374 120.613 121.223 -0.394 0.000 2.217 259 L HA -0.005 4.335 4.340 -0.001 0.000 0.211 259 L C 1.438 178.131 176.870 -0.296 0.000 1.107 259 L CA 0.816 55.418 54.840 -0.395 0.000 0.783 259 L CB -0.858 40.847 42.059 -0.590 0.000 0.919 259 L HN 0.555 nan 8.230 nan 0.000 0.442 260 G N 1.377 110.010 108.800 -0.278 0.000 2.212 260 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.255 260 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.255 260 G C -0.079 174.645 174.900 -0.294 0.000 1.062 260 G CA -0.115 44.860 45.100 -0.209 0.000 0.815 260 G HN 0.318 nan 8.290 nan 0.000 0.497 261 I N -0.180 120.156 120.570 -0.390 0.000 2.436 261 I HA 0.658 4.828 4.170 -0.001 0.000 0.289 261 I C 0.219 176.259 176.117 -0.129 0.000 1.010 261 I CA -1.007 60.009 61.300 -0.472 0.000 1.098 261 I CB 2.058 39.593 38.000 -0.776 0.000 1.266 261 I HN 0.188 nan 8.210 nan 0.000 0.434 262 R N 5.735 126.174 120.500 -0.102 0.000 2.651 262 R HA 0.379 4.718 4.340 -0.001 0.000 0.278 262 R C -1.182 174.954 176.300 -0.274 0.000 1.010 262 R CA -0.833 55.130 56.100 -0.228 0.000 0.896 262 R CB 2.425 32.617 30.300 -0.179 0.000 1.211 262 R HN 0.610 nan 8.270 nan 0.000 0.456 263 K N 2.886 122.905 120.400 -0.635 0.000 2.472 263 K HA -0.048 4.271 4.320 -0.001 0.000 0.280 263 K C 1.080 177.571 176.600 -0.182 0.000 1.028 263 K CA 0.314 56.346 56.287 -0.426 0.000 1.045 263 K CB 0.740 32.916 32.500 -0.541 0.000 0.902 263 K HN 0.495 nan 8.250 nan 0.000 0.478 264 R N 1.898 122.355 120.500 -0.073 0.000 2.189 264 R HA -0.151 4.189 4.340 -0.001 0.000 0.223 264 R C 0.267 176.544 176.300 -0.038 0.000 1.092 264 R CA 1.371 57.462 56.100 -0.015 0.000 0.989 264 R CB 0.231 30.556 30.300 0.041 0.000 0.876 264 R HN 0.571 nan 8.270 nan 0.000 0.457 265 Q N -0.394 119.356 119.800 -0.084 0.000 2.700 265 Q HA 0.285 4.624 4.340 -0.001 0.000 0.249 265 Q C -2.328 173.648 176.000 -0.041 0.000 1.033 265 Q CA -1.777 53.997 55.803 -0.048 0.000 0.804 265 Q CB 1.737 30.428 28.738 -0.078 0.000 1.164 265 Q HN -0.018 nan 8.270 nan 0.000 0.500 266 P HA 0.075 nan 4.420 nan 0.000 0.257 266 P C -0.258 177.003 177.300 -0.065 0.000 1.281 266 P CA 0.041 63.081 63.100 -0.099 0.000 0.826 266 P CB 0.064 31.670 31.700 -0.156 0.000 1.237 267 F N -0.049 119.843 119.950 -0.097 0.000 2.754 267 F HA 0.184 4.711 4.527 -0.001 0.000 0.297 267 F C 1.554 177.315 175.800 -0.064 0.000 1.122 267 F CA 0.071 58.032 58.000 -0.066 0.000 1.400 267 F CB -0.256 38.716 39.000 -0.047 0.000 1.117 267 F HN -0.056 nan 8.300 nan 0.000 0.587 268 Q N 2.528 122.366 119.800 0.063 0.000 2.359 268 Q HA -0.026 4.313 4.340 -0.001 0.000 0.249 268 Q C 0.270 176.255 176.000 -0.025 0.000 1.181 268 Q CA -0.165 55.638 55.803 -0.001 0.000 0.897 268 Q CB 0.079 28.785 28.738 -0.053 0.000 1.424 268 Q HN 0.325 nan 8.270 nan 0.000 0.478 269 E N 3.609 123.802 120.200 -0.010 0.000 2.498 269 E HA 0.115 4.464 4.350 -0.001 0.000 0.252 269 E C -0.515 176.065 176.600 -0.034 0.000 1.025 269 E CA 0.703 57.087 56.400 -0.027 0.000 0.938 269 E CB -0.074 29.617 29.700 -0.015 0.000 0.947 269 E HN 0.844 nan 8.360 nan 0.000 0.478 270 G N 4.761 113.544 108.800 -0.029 0.000 2.491 270 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.508 270 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.508 270 G C -1.264 173.725 174.900 0.149 0.000 1.143 270 G CA -0.564 44.540 45.100 0.006 0.000 1.277 270 G HN 0.415 nan 8.290 nan 0.000 0.599 271 F N 4.912 124.853 119.950 -0.015 0.000 2.291 271 F HA 0.687 5.214 4.527 -0.001 0.000 0.368 271 F C 0.572 176.420 175.800 0.079 0.000 1.085 271 F CA -1.680 56.361 58.000 0.070 0.000 1.165 271 F CB 0.564 39.615 39.000 0.085 0.000 1.429 271 F HN 0.593 nan 8.300 nan 0.000 0.503 272 R N 7.332 127.946 120.500 0.191 0.000 2.476 272 R HA 0.685 5.024 4.340 -0.001 0.000 0.305 272 R C -1.686 174.658 176.300 0.073 0.000 0.965 272 R CA -0.807 55.291 56.100 -0.004 0.000 0.867 272 R CB 1.507 31.783 30.300 -0.039 0.000 1.176 272 R HN 0.641 nan 8.270 nan 0.000 0.447 273 I N -0.260 120.282 120.570 -0.046 0.000 2.433 273 I HA 0.571 4.740 4.170 -0.001 0.000 0.292 273 I C -0.750 175.392 176.117 0.042 0.000 1.001 273 I CA -0.619 60.682 61.300 0.001 0.000 1.119 273 I CB 2.366 40.359 38.000 -0.011 0.000 1.289 273 I HN 0.595 nan 8.210 nan 0.000 0.438 274 T N 2.760 117.329 114.554 0.024 0.000 2.907 274 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 274 T C 0.314 175.033 174.700 0.032 0.000 1.066 274 T CA -0.256 61.868 62.100 0.040 0.000 1.012 274 T CB 1.173 70.079 68.868 0.063 0.000 1.184 274 T HN 0.614 nan 8.240 nan 0.000 0.522 275 Y N 1.367 121.603 120.300 -0.107 0.000 2.207 275 Y HA -0.123 4.426 4.550 -0.001 0.000 0.287 275 Y C 2.090 177.924 175.900 -0.109 0.000 1.156 275 Y CA 2.103 60.138 58.100 -0.109 0.000 1.182 275 Y CB -0.150 38.232 38.460 -0.130 0.000 0.979 275 Y HN 0.664 nan 8.280 nan 0.000 0.521 276 D N -0.096 120.246 120.400 -0.097 0.000 2.178 276 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 276 D C 1.507 177.671 176.300 -0.226 0.000 0.980 276 D CA 1.518 55.407 54.000 -0.185 0.000 0.842 276 D CB -0.129 40.605 40.800 -0.109 0.000 0.948 276 D HN 0.457 nan 8.370 nan 0.000 0.472 277 D N -0.419 119.847 120.400 -0.224 0.000 2.249 277 D HA -0.030 4.609 4.640 -0.001 0.000 0.205 277 D C 1.629 177.782 176.300 -0.246 0.000 0.962 277 D CA 0.109 53.913 54.000 -0.326 0.000 0.860 277 D CB 0.069 40.602 40.800 -0.445 0.000 0.955 277 D HN 0.160 nan 8.370 nan 0.000 0.505 278 L N 1.205 122.326 121.223 -0.170 0.000 2.645 278 L HA 0.055 4.395 4.340 -0.001 0.000 0.235 278 L C 0.760 177.522 176.870 -0.179 0.000 1.150 278 L CA 0.211 54.983 54.840 -0.113 0.000 0.911 278 L CB -0.483 41.558 42.059 -0.029 0.000 1.077 278 L HN -0.067 nan 8.230 nan 0.000 0.438 279 E N -0.068 119.996 120.200 -0.226 0.000 2.558 279 E HA 0.170 4.520 4.350 -0.001 0.000 0.255 279 E C 1.209 177.714 176.600 -0.158 0.000 0.968 279 E CA 0.903 57.169 56.400 -0.224 0.000 0.939 279 E CB 0.137 29.718 29.700 -0.198 0.000 0.921 279 E HN 0.376 nan 8.360 nan 0.000 0.477 280 G N 2.767 111.476 108.800 -0.152 0.000 2.253 280 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.209 280 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.209 280 G C 0.734 175.555 174.900 -0.132 0.000 0.997 280 G CA 0.225 45.264 45.100 -0.101 0.000 0.640 280 G HN 0.793 nan 8.290 nan 0.000 0.496 281 G N 0.555 109.249 108.800 -0.176 0.000 2.662 281 G HA2 0.215 4.174 3.960 -0.001 0.000 0.215 281 G HA3 0.215 4.174 3.960 -0.001 0.000 0.215 281 G C 0.684 175.405 174.900 -0.299 0.000 1.310 281 G CA 1.083 46.072 45.100 -0.185 0.000 0.849 281 G HN 1.220 nan 8.290 nan 0.000 0.568 282 N N 0.501 119.004 118.700 -0.327 0.000 2.608 282 N HA -0.146 4.593 4.740 -0.001 0.000 0.273 282 N C 0.445 175.632 175.510 -0.538 0.000 1.133 282 N CA 0.832 53.590 53.050 -0.486 0.000 0.726 282 N CB -1.400 36.598 38.487 -0.815 0.000 0.890 282 N HN 0.768 nan 8.380 nan 0.000 0.548 283 I N -0.623 119.755 120.570 -0.320 0.000 3.015 283 I HA 0.050 4.219 4.170 -0.001 0.000 0.309 283 I C -1.550 174.556 176.117 -0.018 0.000 1.229 283 I CA -0.768 60.407 61.300 -0.210 0.000 1.430 283 I CB 0.130 37.866 38.000 -0.441 0.000 1.347 283 I HN 0.161 nan 8.210 nan 0.000 0.544 284 P HA 0.109 nan 4.420 nan 0.000 0.270 284 P C -0.198 177.389 177.300 0.479 0.000 1.223 284 P CA -0.213 63.144 63.100 0.429 0.000 0.785 284 P CB 0.627 32.623 31.700 0.492 0.000 0.923 285 A N 2.480 125.562 122.820 0.436 0.000 2.366 285 A HA 0.241 4.560 4.320 -0.001 0.000 0.249 285 A C 1.161 178.904 177.584 0.265 0.000 1.084 285 A CA -0.414 51.837 52.037 0.357 0.000 0.794 285 A CB -0.491 18.676 19.000 0.278 0.000 1.034 285 A HN 0.560 nan 8.150 nan 0.000 0.491 286 L N -0.443 120.887 121.223 0.179 0.000 2.483 286 L HA 0.384 4.724 4.340 -0.001 0.000 0.159 286 L C 0.084 176.966 176.870 0.019 0.000 1.273 286 L CA 0.247 55.075 54.840 -0.020 0.000 2.526 286 L CB -0.109 41.944 42.059 -0.011 0.000 2.598 286 L HN 0.698 nan 8.230 nan 0.000 0.766 287 L N -0.401 120.819 121.223 -0.004 0.000 2.847 287 L HA 0.211 4.550 4.340 -0.001 0.000 0.261 287 L C -1.370 175.498 176.870 -0.003 0.000 0.926 287 L CA -0.570 54.265 54.840 -0.008 0.000 1.010 287 L CB 1.451 43.489 42.059 -0.036 0.000 1.538 287 L HN 0.240 nan 8.230 nan 0.000 0.465 288 D N 3.570 123.970 120.400 0.001 0.000 2.383 288 D HA 0.075 4.714 4.640 -0.001 0.000 0.275 288 D C 1.297 177.620 176.300 0.040 0.000 1.344 288 D CA 0.339 54.342 54.000 0.006 0.000 0.984 288 D CB 1.177 41.976 40.800 -0.002 0.000 1.104 288 D HN 0.388 nan 8.370 nan 0.000 0.524 289 V N 3.873 123.809 119.914 0.036 0.000 2.231 289 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 289 V C 1.750 177.891 176.094 0.078 0.000 1.058 289 V CA 2.203 64.540 62.300 0.063 0.000 1.022 289 V CB -0.527 31.321 31.823 0.041 0.000 0.640 289 V HN 0.511 nan 8.190 nan 0.000 0.445 290 D N 0.340 120.763 120.400 0.039 0.000 2.224 290 D HA 0.088 4.727 4.640 -0.001 0.000 0.205 290 D C 1.543 177.853 176.300 0.017 0.000 0.965 290 D CA 1.032 55.044 54.000 0.018 0.000 0.852 290 D CB -0.237 40.566 40.800 0.004 0.000 0.947 290 D HN 0.488 nan 8.370 nan 0.000 0.494 291 A N -0.789 122.053 122.820 0.037 0.000 2.648 291 A HA 0.201 4.521 4.320 -0.001 0.000 0.269 291 A C 0.340 177.989 177.584 0.108 0.000 1.392 291 A CA -0.020 52.041 52.037 0.041 0.000 1.019 291 A CB -0.571 18.445 19.000 0.027 0.000 1.009 291 A HN 0.450 nan 8.150 nan 0.000 0.565 292 Y N -2.583 117.706 120.300 -0.017 0.000 3.032 292 Y HA 0.074 4.623 4.550 -0.001 0.000 0.232 292 Y C 1.688 177.580 175.900 -0.014 0.000 1.107 292 Y CA 0.720 58.810 58.100 -0.017 0.000 1.355 292 Y CB -0.069 38.380 38.460 -0.019 0.000 1.413 292 Y HN 0.197 nan 8.280 nan 0.000 0.447 293 Q N 0.882 120.566 119.800 -0.195 0.000 2.083 293 Q HA 0.056 4.395 4.340 -0.001 0.000 0.198 293 Q C 1.768 177.669 176.000 -0.165 0.000 0.969 293 Q CA 1.512 57.184 55.803 -0.217 0.000 0.838 293 Q CB 0.108 28.850 28.738 0.008 0.000 0.900 293 Q HN 0.581 nan 8.270 nan 0.000 0.436 294 A N -0.164 122.599 122.820 -0.095 0.000 2.251 294 A HA 0.048 4.367 4.320 -0.001 0.000 0.209 294 A C 1.715 179.248 177.584 -0.085 0.000 1.187 294 A CA 0.655 52.647 52.037 -0.074 0.000 0.823 294 A CB 0.005 18.982 19.000 -0.038 0.000 0.846 294 A HN 0.284 nan 8.150 nan 0.000 0.486 295 S N -0.714 114.915 115.700 -0.118 0.000 2.380 295 S HA 0.480 4.949 4.470 -0.001 0.000 0.168 295 S C 0.694 175.215 174.600 -0.133 0.000 1.296 295 S CA 0.487 58.623 58.200 -0.106 0.000 2.072 295 S CB -0.534 62.613 63.200 -0.087 0.000 0.456 295 S HN 0.753 nan 8.310 nan 0.000 0.388 313 K N 0.702 121.124 120.400 0.037 0.000 2.345 313 K HA 0.663 4.983 4.320 -0.001 0.000 0.255 313 K C -2.071 174.575 176.600 0.076 0.000 0.934 313 K CA -1.241 55.094 56.287 0.080 0.000 0.801 313 K CB 1.589 34.152 32.500 0.105 0.000 1.137 313 K HN -0.211 nan 8.250 nan 0.000 0.424 314 P HA 0.025 nan 4.420 nan 0.000 0.262 314 P C 0.980 178.332 177.300 0.086 0.000 1.651 314 P CA -0.290 62.856 63.100 0.078 0.000 1.119 314 P CB 0.041 31.779 31.700 0.062 0.000 1.552 315 V N -0.059 119.906 119.914 0.085 0.000 2.277 315 V HA -0.308 3.811 4.120 -0.001 0.000 0.255 315 V C 1.964 178.035 176.094 -0.037 0.000 1.074 315 V CA 2.221 64.511 62.300 -0.016 0.000 1.058 315 V CB -2.086 29.672 31.823 -0.107 0.000 0.656 315 V HN 0.300 nan 8.190 nan 0.000 0.449 316 I N -0.969 119.585 120.570 -0.026 0.000 3.472 316 I HA 0.189 4.358 4.170 -0.001 0.000 0.313 316 I C 0.848 176.958 176.117 -0.013 0.000 1.173 316 I CA 0.642 61.924 61.300 -0.030 0.000 1.198 316 I CB -0.869 37.114 38.000 -0.028 0.000 0.992 316 I HN 0.255 nan 8.210 nan 0.000 0.538 317 K N 3.127 123.525 120.400 -0.004 0.000 2.334 317 K HA 0.482 4.802 4.320 -0.001 0.000 0.265 317 K C -2.526 174.075 176.600 0.002 0.000 1.039 317 K CA -2.089 54.199 56.287 0.002 0.000 0.920 317 K CB 1.115 33.620 32.500 0.009 0.000 1.160 317 K HN 0.030 nan 8.250 nan 0.000 0.451 318 P HA -0.011 nan 4.420 nan 0.000 0.272 318 P C -0.647 176.647 177.300 -0.011 0.000 1.230 318 P CA -0.462 62.653 63.100 0.026 0.000 0.788 318 P CB 0.592 32.324 31.700 0.053 0.000 0.949 319 L N 2.136 123.347 121.223 -0.020 0.000 2.437 319 L HA 0.065 4.404 4.340 -0.001 0.000 0.243 319 L C 1.794 178.475 176.870 -0.315 0.000 1.346 319 L CA 0.377 55.136 54.840 -0.135 0.000 1.233 319 L CB -1.288 40.707 42.059 -0.107 0.000 1.436 319 L HN 0.454 nan 8.230 nan 0.000 0.416 320 T N 0.426 114.865 114.554 -0.191 0.000 2.701 320 T HA -0.257 4.092 4.350 -0.001 0.000 0.265 320 T C 0.907 175.424 174.700 -0.305 0.000 1.032 320 T CA 2.226 64.218 62.100 -0.179 0.000 1.158 320 T CB 0.122 68.931 68.868 -0.098 0.000 0.854 320 T HN 0.683 nan 8.240 nan 0.000 0.463 321 E N -0.782 119.195 120.200 -0.372 0.000 2.449 321 E HA 0.549 4.898 4.350 -0.001 0.000 0.254 321 E C -1.526 174.798 176.600 -0.460 0.000 0.907 321 E CA -0.925 55.266 56.400 -0.349 0.000 0.840 321 E CB 1.561 31.159 29.700 -0.170 0.000 1.459 321 E HN 0.152 nan 8.360 nan 0.000 0.407 322 D N -0.654 119.608 120.400 -0.229 0.000 2.753 322 D HA 0.162 4.801 4.640 -0.001 0.000 0.224 322 D C 0.389 176.675 176.300 -0.023 0.000 1.213 322 D CA -0.070 53.867 54.000 -0.105 0.000 0.833 322 D CB 1.902 42.746 40.800 0.074 0.000 1.607 322 D HN 0.402 nan 8.370 nan 0.000 0.463 323 S N 2.911 118.609 115.700 -0.004 0.000 2.396 323 S HA -0.342 4.127 4.470 -0.001 0.000 0.476 323 S C 0.845 175.448 174.600 0.006 0.000 1.048 323 S CA 2.095 60.301 58.200 0.010 0.000 2.784 323 S CB -0.461 62.759 63.200 0.033 0.000 2.036 323 S HN 0.606 nan 8.310 nan 0.000 0.520 324 K N 1.465 121.876 120.400 0.019 0.000 3.226 324 K HA 0.217 4.536 4.320 -0.001 0.000 0.268 324 K C -0.024 176.578 176.600 0.005 0.000 1.217 324 K CA -0.016 56.279 56.287 0.014 0.000 1.242 324 K CB -0.145 32.371 32.500 0.026 0.000 1.389 324 K HN 0.503 nan 8.250 nan 0.000 0.406 325 K N 1.847 122.241 120.400 -0.011 0.000 3.974 325 K HA -0.212 4.107 4.320 -0.001 0.000 0.280 325 K C -1.243 175.342 176.600 -0.025 0.000 0.949 325 K CA 0.632 56.903 56.287 -0.026 0.000 0.817 325 K CB -0.521 31.966 32.500 -0.020 0.000 1.535 325 K HN 0.419 nan 8.250 nan 0.000 0.444 326 R N 0.947 121.434 120.500 -0.022 0.000 2.388 326 R HA 0.231 4.570 4.340 -0.001 0.000 0.314 326 R C -0.056 176.256 176.300 0.020 0.000 0.959 326 R CA -0.635 55.465 56.100 -0.000 0.000 0.851 326 R CB 1.536 31.849 30.300 0.022 0.000 1.168 326 R HN 0.279 nan 8.270 nan 0.000 0.472 327 S N 1.773 117.473 115.700 -0.000 0.000 2.568 327 S HA 0.038 4.508 4.470 -0.001 0.000 0.282 327 S C 0.339 175.021 174.600 0.137 0.000 1.338 327 S CA -0.377 57.822 58.200 -0.001 0.000 1.045 327 S CB 0.396 63.577 63.200 -0.030 0.000 0.873 327 S HN 0.696 nan 8.310 nan 0.000 0.516 328 Y N 0.925 121.170 120.300 -0.093 0.000 2.468 328 Y HA 0.191 4.740 4.550 -0.001 0.000 0.268 328 Y C 0.671 176.408 175.900 -0.271 0.000 1.177 328 Y CA -0.784 57.236 58.100 -0.133 0.000 1.265 328 Y CB -0.164 38.286 38.460 -0.016 0.000 1.103 328 Y HN 0.746 nan 8.280 nan 0.000 0.522 329 N N 1.555 120.204 118.700 -0.085 0.000 2.714 329 N HA -0.207 4.532 4.740 -0.001 0.000 0.252 329 N C -0.820 174.636 175.510 -0.090 0.000 1.014 329 N CA 0.445 53.404 53.050 -0.152 0.000 0.735 329 N CB -1.537 36.753 38.487 -0.328 0.000 0.924 329 N HN 0.371 nan 8.380 nan 0.000 0.540 330 L N 0.695 121.918 121.223 -0.000 0.000 2.456 330 L HA 0.113 4.452 4.340 -0.001 0.000 0.272 330 L C 2.438 179.330 176.870 0.038 0.000 1.189 330 L CA -0.581 54.288 54.840 0.048 0.000 0.846 330 L CB 0.282 42.391 42.059 0.083 0.000 1.111 330 L HN 0.077 nan 8.230 nan 0.000 0.475 331 I N -0.399 120.212 120.570 0.068 0.000 2.113 331 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 331 I C 1.190 177.337 176.117 0.051 0.000 1.064 331 I CA 1.620 62.961 61.300 0.068 0.000 1.320 331 I CB -0.664 37.401 38.000 0.109 0.000 1.028 331 I HN 0.718 nan 8.210 nan 0.000 0.406 332 S N -1.240 114.492 115.700 0.054 0.000 2.705 332 S HA 0.352 4.821 4.470 -0.001 0.000 0.280 332 S C 0.630 175.250 174.600 0.033 0.000 1.174 332 S CA -0.662 57.559 58.200 0.035 0.000 0.823 332 S CB 1.580 64.800 63.200 0.033 0.000 1.162 332 S HN 0.168 nan 8.310 nan 0.000 0.487 333 N N 0.743 119.455 118.700 0.020 0.000 2.309 333 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 333 N C 0.399 175.919 175.510 0.017 0.000 1.018 333 N CA 0.900 53.959 53.050 0.015 0.000 0.876 333 N CB -0.064 38.427 38.487 0.005 0.000 0.972 333 N HN 0.522 nan 8.380 nan 0.000 0.434 334 D N 0.646 121.056 120.400 0.016 0.000 2.117 334 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 334 D C 1.031 177.341 176.300 0.017 0.000 0.982 334 D CA 0.583 54.590 54.000 0.011 0.000 0.828 334 D CB -0.242 40.563 40.800 0.007 0.000 0.967 334 D HN 0.017 nan 8.370 nan 0.000 0.464 335 S N 0.416 116.141 115.700 0.042 0.000 2.549 335 S HA 0.057 4.526 4.470 -0.001 0.000 0.283 335 S C 1.248 175.901 174.600 0.089 0.000 1.320 335 S CA -0.003 58.240 58.200 0.071 0.000 1.058 335 S CB 1.071 64.350 63.200 0.132 0.000 0.882 335 S HN 0.263 nan 8.310 nan 0.000 0.498 336 T N 3.222 117.814 114.554 0.063 0.000 3.122 336 T HA 0.342 4.692 4.350 -0.001 0.000 0.250 336 T C 0.055 174.950 174.700 0.325 0.000 1.067 336 T CA -0.335 61.822 62.100 0.096 0.000 0.966 336 T CB -0.574 68.279 68.868 -0.025 0.000 1.002 336 T HN 0.491 nan 8.240 nan 0.000 0.542 337 F N 1.535 121.550 119.950 0.107 0.000 2.575 337 F HA 0.573 5.099 4.527 -0.001 0.000 0.330 337 F C 0.908 176.767 175.800 0.098 0.000 1.056 337 F CA -1.540 56.526 58.000 0.111 0.000 0.964 337 F CB 1.954 40.999 39.000 0.075 0.000 1.258 337 F HN 0.004 nan 8.300 nan 0.000 0.484 338 T N -1.797 112.861 114.554 0.173 0.000 2.944 338 T HA 0.200 4.549 4.350 -0.001 0.000 0.284 338 T C 0.285 174.979 174.700 -0.009 0.000 1.010 338 T CA -0.653 61.488 62.100 0.069 0.000 1.025 338 T CB 1.724 70.620 68.868 0.046 0.000 1.079 338 T HN 0.694 nan 8.240 nan 0.000 0.516 339 Q N -0.149 119.618 119.800 -0.055 0.000 2.472 339 Q HA 0.072 4.411 4.340 -0.001 0.000 0.208 339 Q C -0.394 175.648 176.000 0.071 0.000 0.958 339 Q CA 0.350 56.155 55.803 0.003 0.000 0.932 339 Q CB -0.062 28.636 28.738 -0.067 0.000 1.007 339 Q HN 0.683 nan 8.270 nan 0.000 0.508 340 Y N 0.837 121.089 120.300 -0.080 0.000 2.496 340 Y HA 0.147 4.696 4.550 -0.001 0.000 0.334 340 Y C 0.541 176.348 175.900 -0.155 0.000 1.080 340 Y CA -0.582 57.428 58.100 -0.149 0.000 1.355 340 Y CB 0.486 38.805 38.460 -0.235 0.000 1.193 340 Y HN -0.071 nan 8.280 nan 0.000 0.523 341 R N 1.921 122.481 120.500 0.100 0.000 2.532 341 R HA 0.370 4.710 4.340 -0.001 0.000 0.295 341 R C -0.955 175.302 176.300 -0.072 0.000 0.968 341 R CA -0.427 55.683 56.100 0.016 0.000 0.916 341 R CB 1.583 31.982 30.300 0.164 0.000 1.124 341 R HN 0.541 nan 8.270 nan 0.000 0.463 342 S N 3.210 118.843 115.700 -0.111 0.000 2.498 342 S HA 0.143 4.612 4.470 -0.001 0.000 0.317 342 S C 0.255 174.869 174.600 0.023 0.000 1.090 342 S CA -0.803 57.359 58.200 -0.063 0.000 1.089 342 S CB 0.519 63.638 63.200 -0.134 0.000 0.997 342 S HN 0.772 nan 8.310 nan 0.000 0.470 343 W N 5.770 127.107 121.300 0.062 0.000 2.335 343 W HA -0.209 4.450 4.660 -0.001 0.000 0.311 343 W C 1.517 178.158 176.519 0.202 0.000 1.213 343 W CA 1.874 59.290 57.345 0.119 0.000 1.274 343 W CB -0.645 28.893 29.460 0.131 0.000 1.148 343 W HN 0.965 nan 8.180 nan 0.000 0.498 344 Y N 0.553 120.668 120.300 -0.308 0.000 2.224 344 Y HA -0.224 4.325 4.550 -0.001 0.000 0.289 344 Y C 2.205 177.914 175.900 -0.318 0.000 1.146 344 Y CA 2.494 60.320 58.100 -0.456 0.000 1.182 344 Y CB -0.631 37.792 38.460 -0.061 0.000 0.983 344 Y HN -0.035 nan 8.280 nan 0.000 0.524 345 L N -0.889 120.277 121.223 -0.096 0.000 2.179 345 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 345 L C 2.688 179.464 176.870 -0.156 0.000 1.096 345 L CA 0.834 55.649 54.840 -0.042 0.000 0.779 345 L CB -0.882 41.210 42.059 0.055 0.000 0.922 345 L HN 0.266 nan 8.230 nan 0.000 0.443 346 A N -0.582 122.101 122.820 -0.229 0.000 1.897 346 A HA -0.248 4.071 4.320 -0.001 0.000 0.215 346 A C 2.167 179.565 177.584 -0.310 0.000 1.181 346 A CA 1.131 53.033 52.037 -0.225 0.000 0.620 346 A CB -0.746 18.150 19.000 -0.174 0.000 0.821 346 A HN 0.414 nan 8.150 nan 0.000 0.443 347 Y N 0.750 120.703 120.300 -0.579 0.000 2.293 347 Y HA -0.115 4.434 4.550 -0.001 0.000 0.291 347 Y C 2.146 177.761 175.900 -0.476 0.000 1.137 347 Y CA 1.926 59.705 58.100 -0.536 0.000 1.202 347 Y CB 0.096 38.023 38.460 -0.888 0.000 0.990 347 Y HN 0.330 nan 8.280 nan 0.000 0.537 348 N N -2.055 116.296 118.700 -0.582 0.000 2.508 348 N HA -0.036 4.704 4.740 -0.001 0.000 0.186 348 N C 0.842 175.984 175.510 -0.614 0.000 1.034 348 N CA 1.067 53.686 53.050 -0.718 0.000 0.885 348 N CB -0.214 37.587 38.487 -1.142 0.000 1.135 348 N HN 0.376 nan 8.380 nan 0.000 0.435 349 Y N 0.661 120.795 120.300 -0.277 0.000 2.442 349 Y HA 0.374 4.924 4.550 -0.001 0.000 0.250 349 Y C 1.694 177.498 175.900 -0.160 0.000 1.113 349 Y CA -0.480 57.503 58.100 -0.196 0.000 1.273 349 Y CB 0.316 38.664 38.460 -0.186 0.000 1.138 349 Y HN -0.096 nan 8.280 nan 0.000 0.522 350 G N -0.030 108.740 108.800 -0.050 0.000 2.588 350 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.278 350 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.278 350 G C -0.730 174.124 174.900 -0.077 0.000 1.307 350 G CA -0.435 44.624 45.100 -0.068 0.000 1.016 350 G HN 0.081 nan 8.290 nan 0.000 0.503 351 D N 0.509 120.871 120.400 -0.063 0.000 2.382 351 D HA 0.068 4.707 4.640 -0.001 0.000 0.259 351 D C -0.985 175.266 176.300 -0.082 0.000 1.224 351 D CA -1.264 52.702 54.000 -0.055 0.000 0.894 351 D CB 1.610 42.390 40.800 -0.034 0.000 1.127 351 D HN 0.024 nan 8.370 nan 0.000 0.487 352 P HA -0.101 nan 4.420 nan 0.000 0.230 352 P C 0.818 178.074 177.300 -0.074 0.000 1.158 352 P CA 0.897 63.921 63.100 -0.127 0.000 0.769 352 P CB 0.551 32.179 31.700 -0.120 0.000 0.807 353 Q N -1.612 118.165 119.800 -0.037 0.000 2.391 353 Q HA 0.073 4.412 4.340 -0.001 0.000 0.243 353 Q C 1.658 177.671 176.000 0.021 0.000 0.874 353 Q CA 0.798 56.598 55.803 -0.005 0.000 0.950 353 Q CB 0.353 29.089 28.738 -0.003 0.000 1.103 353 Q HN 0.160 nan 8.270 nan 0.000 0.544 354 T N -0.165 114.395 114.554 0.009 0.000 2.976 354 T HA 0.096 4.446 4.350 -0.001 0.000 0.257 354 T C 0.669 175.390 174.700 0.035 0.000 1.051 354 T CA 0.920 63.034 62.100 0.022 0.000 1.141 354 T CB 0.209 69.076 68.868 -0.002 0.000 0.881 354 T HN 0.287 nan 8.240 nan 0.000 0.461 355 G N -0.158 108.647 108.800 0.009 0.000 3.107 355 G HA2 0.544 4.504 3.960 -0.001 0.000 0.232 355 G HA3 0.544 4.504 3.960 -0.001 0.000 0.232 355 G C 0.618 175.552 174.900 0.056 0.000 1.339 355 G CA -0.794 44.304 45.100 -0.003 0.000 1.033 355 G HN 0.174 nan 8.290 nan 0.000 0.567 356 I N -0.123 120.470 120.570 0.038 0.000 2.576 356 I HA -0.208 3.962 4.170 -0.001 0.000 0.263 356 I C 2.801 179.090 176.117 0.287 0.000 1.183 356 I CA 1.000 62.419 61.300 0.198 0.000 1.432 356 I CB 0.129 38.239 38.000 0.183 0.000 1.100 356 I HN 0.485 nan 8.210 nan 0.000 0.452 357 R N -0.099 120.384 120.500 -0.028 0.000 2.148 357 R HA -0.165 4.175 4.340 -0.001 0.000 0.227 357 R C 2.435 178.742 176.300 0.011 0.000 1.103 357 R CA 1.596 57.510 56.100 -0.311 0.000 0.983 357 R CB -0.088 29.815 30.300 -0.661 0.000 0.874 357 R HN 0.492 nan 8.270 nan 0.000 0.451 358 S N -0.802 114.966 115.700 0.114 0.000 2.425 358 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 358 S C 1.780 176.531 174.600 0.251 0.000 1.024 358 S CA 0.009 58.301 58.200 0.153 0.000 0.951 358 S CB -0.477 62.799 63.200 0.126 0.000 0.796 358 S HN 0.549 nan 8.310 nan 0.000 0.498 359 W N 2.738 124.117 121.300 0.130 0.000 2.388 359 W HA 0.075 4.734 4.660 -0.001 0.000 0.294 359 W C 1.173 177.814 176.519 0.204 0.000 1.212 359 W CA 1.545 58.990 57.345 0.166 0.000 1.271 359 W CB -0.170 29.413 29.460 0.204 0.000 1.126 359 W HN 0.485 nan 8.180 nan 0.000 0.535 360 T N -1.722 113.156 114.554 0.541 0.000 2.654 360 T HA 0.537 4.886 4.350 -0.001 0.000 0.289 360 T C -1.654 173.364 174.700 0.530 0.000 1.062 360 T CA -0.692 61.699 62.100 0.486 0.000 1.041 360 T CB 1.492 70.729 68.868 0.615 0.000 1.417 360 T HN -0.164 nan 8.240 nan 0.000 0.510 361 L N 1.237 122.667 121.223 0.345 0.000 2.455 361 L HA 0.731 5.071 4.340 -0.001 0.000 0.264 361 L C -1.653 175.170 176.870 -0.078 0.000 0.968 361 L CA -0.925 54.041 54.840 0.209 0.000 0.827 361 L CB 2.008 44.145 42.059 0.129 0.000 1.317 361 L HN 0.723 nan 8.230 nan 0.000 0.407 362 L N 4.900 125.935 121.223 -0.314 0.000 2.295 362 L HA 0.486 4.826 4.340 -0.001 0.000 0.288 362 L C -0.820 176.022 176.870 -0.047 0.000 1.079 362 L CA 0.119 54.827 54.840 -0.220 0.000 0.830 362 L CB -0.328 41.495 42.059 -0.394 0.000 1.200 362 L HN 0.729 nan 8.230 nan 0.000 0.438 363 C N 1.912 121.186 119.300 -0.042 0.000 2.595 363 C HA 0.718 5.177 4.460 -0.001 0.000 0.338 363 C C 0.791 175.755 174.990 -0.044 0.000 1.219 363 C CA -0.745 58.247 59.018 -0.042 0.000 1.811 363 C CB 1.616 29.318 27.740 -0.064 0.000 2.313 363 C HN 0.843 nan 8.230 nan 0.000 0.499 364 T N 0.697 115.218 114.554 -0.056 0.000 2.930 364 T HA 0.280 4.630 4.350 -0.001 0.000 0.306 364 T C -2.418 172.234 174.700 -0.081 0.000 1.045 364 T CA -0.697 61.359 62.100 -0.073 0.000 1.134 364 T CB 0.095 68.908 68.868 -0.091 0.000 0.961 364 T HN 0.571 nan 8.240 nan 0.000 0.545 365 P HA 0.129 nan 4.420 nan 0.000 0.261 365 P C -0.719 176.525 177.300 -0.094 0.000 1.183 365 P CA 0.211 63.253 63.100 -0.097 0.000 0.761 365 P CB 0.200 31.854 31.700 -0.077 0.000 0.785 366 D N 2.672 123.008 120.400 -0.107 0.000 2.412 366 D HA 0.061 4.700 4.640 -0.001 0.000 0.224 366 D C 0.941 177.184 176.300 -0.096 0.000 1.093 366 D CA -0.475 53.469 54.000 -0.094 0.000 0.850 366 D CB 0.793 41.538 40.800 -0.091 0.000 1.046 366 D HN -0.072 nan 8.370 nan 0.000 0.507 367 V N 3.455 123.321 119.914 -0.081 0.000 3.026 367 V HA -0.151 3.968 4.120 -0.001 0.000 0.265 367 V C 1.499 177.549 176.094 -0.073 0.000 1.121 367 V CA 2.238 64.496 62.300 -0.069 0.000 1.142 367 V CB -0.365 31.430 31.823 -0.046 0.000 0.730 367 V HN 0.738 nan 8.190 nan 0.000 0.503 368 T N -3.053 111.452 114.554 -0.082 0.000 3.010 368 T HA -0.027 4.322 4.350 -0.001 0.000 0.252 368 T C 1.345 175.989 174.700 -0.093 0.000 1.047 368 T CA 0.834 62.881 62.100 -0.089 0.000 1.140 368 T CB -0.109 68.715 68.868 -0.073 0.000 0.885 368 T HN 0.472 nan 8.240 nan 0.000 0.464 369 C N -0.017 119.227 119.300 -0.093 0.000 5.277 369 C HA -0.073 4.386 4.460 -0.001 0.000 0.225 369 C C 1.875 176.811 174.990 -0.089 0.000 1.237 369 C CA 0.602 59.562 59.018 -0.097 0.000 1.297 369 C CB -1.654 26.032 27.740 -0.089 0.000 1.947 369 C HN 0.852 nan 8.230 nan 0.000 0.642 370 G N -1.272 107.477 108.800 -0.084 0.000 4.130 370 G HA2 0.396 4.356 3.960 -0.001 0.000 0.162 370 G HA3 0.396 4.356 3.960 -0.001 0.000 0.162 370 G C 0.359 175.217 174.900 -0.069 0.000 1.099 370 G CA 1.039 46.091 45.100 -0.080 0.000 0.889 370 G HN 2.002 nan 8.290 nan 0.000 0.547 371 S N 0.707 116.369 115.700 -0.064 0.000 3.405 371 S HA -0.213 4.256 4.470 -0.001 0.000 0.373 371 S C -0.108 174.463 174.600 -0.049 0.000 0.939 371 S CA 1.460 59.631 58.200 -0.049 0.000 1.295 371 S CB -1.928 61.252 63.200 -0.034 0.000 0.919 371 S HN 0.712 nan 8.310 nan 0.000 0.535 372 E N 1.785 121.947 120.200 -0.062 0.000 2.349 372 E HA 0.235 4.584 4.350 -0.001 0.000 0.265 372 E C 0.824 177.383 176.600 -0.068 0.000 1.064 372 E CA -0.741 55.616 56.400 -0.071 0.000 0.886 372 E CB 0.428 30.073 29.700 -0.090 0.000 1.036 372 E HN 0.766 nan 8.360 nan 0.000 0.413 373 Q N 1.299 121.046 119.800 -0.089 0.000 2.260 373 Q HA 0.303 4.642 4.340 -0.001 0.000 0.242 373 Q C -0.417 175.470 176.000 -0.187 0.000 0.932 373 Q CA -0.620 55.136 55.803 -0.077 0.000 0.891 373 Q CB 1.218 29.961 28.738 0.008 0.000 1.222 373 Q HN 0.295 nan 8.270 nan 0.000 0.453 374 V N 0.081 119.954 119.914 -0.070 0.000 2.975 374 V HA 0.660 4.779 4.120 -0.001 0.000 0.318 374 V C -1.006 175.196 176.094 0.179 0.000 1.077 374 V CA -1.032 61.228 62.300 -0.066 0.000 1.000 374 V CB 0.925 32.735 31.823 -0.022 0.000 1.066 374 V HN 0.736 nan 8.190 nan 0.000 0.452 375 Y N -1.059 119.271 120.300 0.050 0.000 2.406 375 Y HA 0.637 5.187 4.550 -0.001 0.000 0.340 375 Y C -0.816 175.137 175.900 0.087 0.000 0.975 375 Y CA -1.090 57.082 58.100 0.120 0.000 1.056 375 Y CB 1.214 39.749 38.460 0.125 0.000 1.210 375 Y HN 0.695 nan 8.280 nan 0.000 0.448 376 W N 1.600 122.965 121.300 0.109 0.000 2.316 376 W HA 0.657 5.316 4.660 -0.001 0.000 0.321 376 W C -0.461 175.996 176.519 -0.104 0.000 1.203 376 W CA -0.272 57.059 57.345 -0.024 0.000 1.214 376 W CB 1.512 30.899 29.460 -0.122 0.000 1.169 376 W HN 0.352 nan 8.180 nan 0.000 0.561 377 S N 3.212 118.995 115.700 0.140 0.000 2.647 377 S HA 0.485 4.954 4.470 -0.001 0.000 0.300 377 S C -0.494 174.026 174.600 -0.132 0.000 1.129 377 S CA -0.793 57.378 58.200 -0.048 0.000 1.029 377 S CB 0.859 64.038 63.200 -0.034 0.000 1.007 377 S HN 0.473 nan 8.310 nan 0.000 0.484 378 L N 3.472 124.583 121.223 -0.185 0.000 3.209 378 L HA 0.270 4.609 4.340 -0.001 0.000 0.279 378 L C -1.633 175.097 176.870 -0.235 0.000 1.301 378 L CA -1.477 53.247 54.840 -0.193 0.000 1.004 378 L CB 0.938 42.905 42.059 -0.153 0.000 1.402 378 L HN 0.436 nan 8.230 nan 0.000 0.577 379 P HA -0.076 nan 4.420 nan 0.000 0.239 379 P C 0.183 177.350 177.300 -0.221 0.000 1.184 379 P CA 0.881 63.795 63.100 -0.311 0.000 0.760 379 P CB 0.111 31.481 31.700 -0.550 0.000 0.884 380 D N -2.014 118.269 120.400 -0.195 0.000 2.349 380 D HA 0.184 4.823 4.640 -0.001 0.000 0.214 380 D C 1.605 177.844 176.300 -0.102 0.000 1.063 380 D CA 0.303 54.229 54.000 -0.124 0.000 0.847 380 D CB 0.231 40.968 40.800 -0.104 0.000 0.933 380 D HN 0.149 nan 8.370 nan 0.000 0.513 381 M N -0.752 118.778 119.600 -0.116 0.000 3.103 381 M HA 0.258 4.737 4.480 -0.001 0.000 0.208 381 M C -0.574 175.672 176.300 -0.091 0.000 1.849 381 M CA -0.087 55.151 55.300 -0.102 0.000 1.378 381 M CB 0.530 33.061 32.600 -0.115 0.000 1.142 381 M HN -0.124 nan 8.290 nan 0.000 0.600 382 M N 2.509 122.044 119.600 -0.109 0.000 2.248 382 M HA 0.029 4.508 4.480 -0.001 0.000 0.345 382 M C -0.380 175.872 176.300 -0.080 0.000 1.243 382 M CA 0.738 55.980 55.300 -0.098 0.000 1.090 382 M CB 0.457 32.975 32.600 -0.136 0.000 1.683 382 M HN 0.200 nan 8.290 nan 0.000 0.450 383 Q N 3.775 123.547 119.800 -0.045 0.000 2.276 383 Q HA 0.020 4.360 4.340 -0.001 0.000 0.267 383 Q C -0.485 175.478 176.000 -0.063 0.000 1.135 383 Q CA -0.189 55.598 55.803 -0.027 0.000 0.910 383 Q CB -0.241 28.506 28.738 0.014 0.000 1.271 383 Q HN 0.603 nan 8.270 nan 0.000 0.417 384 D N 4.861 125.219 120.400 -0.069 0.000 2.819 384 D HA -0.043 4.596 4.640 -0.001 0.000 0.236 384 D C -1.868 174.399 176.300 -0.055 0.000 1.181 384 D CA -0.627 53.318 54.000 -0.092 0.000 0.855 384 D CB -0.008 40.782 40.800 -0.017 0.000 1.146 384 D HN 0.242 nan 8.370 nan 0.000 0.540 385 P HA -0.058 nan 4.420 nan 0.000 0.272 385 P C 0.388 177.779 177.300 0.151 0.000 1.248 385 P CA -0.487 62.594 63.100 -0.031 0.000 0.799 385 P CB 0.304 31.928 31.700 -0.127 0.000 0.997 386 V N -3.031 116.971 119.914 0.147 0.000 2.694 386 V HA 0.147 4.267 4.120 -0.001 0.000 0.306 386 V C 1.522 177.737 176.094 0.202 0.000 1.054 386 V CA 0.816 63.198 62.300 0.137 0.000 1.161 386 V CB -0.912 30.959 31.823 0.080 0.000 0.916 386 V HN 1.118 nan 8.190 nan 0.000 0.490 387 T N 0.805 115.424 114.554 0.108 0.000 9.545 387 T HA -0.274 4.075 4.350 -0.001 0.000 0.344 387 T C -0.149 174.558 174.700 0.011 0.000 1.908 387 T CA 1.159 63.270 62.100 0.018 0.000 3.011 387 T CB -2.510 66.306 68.868 -0.085 0.000 2.298 387 T HN 1.008 nan 8.240 nan 0.000 0.992 388 F N 4.002 123.952 119.950 0.000 0.000 2.472 388 F HA 0.561 5.088 4.527 -0.001 0.000 0.364 388 F C 1.386 177.197 175.800 0.018 0.000 1.090 388 F CA -0.840 57.165 58.000 0.008 0.000 1.188 388 F CB 0.600 39.600 39.000 0.001 0.000 1.105 388 F HN 0.113 nan 8.300 nan 0.000 0.536 389 R N 1.558 122.158 120.500 0.166 0.000 2.585 389 R HA -0.009 4.330 4.340 -0.001 0.000 0.275 389 R C 0.214 176.605 176.300 0.152 0.000 1.018 389 R CA -0.089 56.083 56.100 0.121 0.000 1.072 389 R CB 0.703 31.052 30.300 0.082 0.000 0.953 389 R HN 0.522 nan 8.270 nan 0.000 0.419 390 S N 1.755 117.522 115.700 0.112 0.000 2.411 390 S HA 0.156 4.626 4.470 -0.001 0.000 0.304 390 S C -0.041 174.628 174.600 0.115 0.000 1.098 390 S CA -0.189 58.074 58.200 0.106 0.000 1.068 390 S CB 0.296 63.539 63.200 0.071 0.000 1.032 390 S HN 0.577 nan 8.310 nan 0.000 0.511 391 T N 2.063 116.718 114.554 0.169 0.000 2.858 391 T HA 0.610 4.959 4.350 -0.001 0.000 0.285 391 T C 0.321 175.166 174.700 0.241 0.000 1.052 391 T CA -0.309 61.887 62.100 0.160 0.000 1.009 391 T CB 1.391 70.329 68.868 0.116 0.000 1.241 391 T HN 0.556 nan 8.240 nan 0.000 0.542 392 S N 0.324 116.105 115.700 0.135 0.000 2.937 392 S HA 0.268 4.737 4.470 -0.001 0.000 0.252 392 S C 0.140 174.668 174.600 -0.121 0.000 1.022 392 S CA -0.489 57.788 58.200 0.129 0.000 1.079 392 S CB -0.052 63.209 63.200 0.102 0.000 1.035 392 S HN 0.702 nan 8.310 nan 0.000 0.594 393 Q N 1.622 121.291 119.800 -0.219 0.000 2.349 393 Q HA 0.418 4.758 4.340 -0.001 0.000 0.254 393 Q C 0.302 175.875 176.000 -0.712 0.000 0.980 393 Q CA -0.441 55.176 55.803 -0.310 0.000 0.924 393 Q CB 0.330 28.979 28.738 -0.149 0.000 1.209 393 Q HN 0.453 nan 8.270 nan 0.000 0.445 394 I N 2.352 122.463 120.570 -0.765 0.000 2.953 394 I HA -0.254 3.915 4.170 -0.001 0.000 0.271 394 I C 1.171 177.006 176.117 -0.470 0.000 1.286 394 I CA 0.968 61.714 61.300 -0.922 0.000 1.449 394 I CB -0.084 37.689 38.000 -0.378 0.000 1.086 394 I HN 0.500 nan 8.210 nan 0.000 0.483 395 S N -0.981 114.528 115.700 -0.318 0.000 2.539 395 S HA 0.141 4.610 4.470 -0.001 0.000 0.221 395 S C 1.223 175.806 174.600 -0.029 0.000 0.987 395 S CA -0.319 57.812 58.200 -0.114 0.000 0.929 395 S CB -0.035 63.117 63.200 -0.079 0.000 0.832 395 S HN 0.529 nan 8.310 nan 0.000 0.492 396 N N 0.406 119.074 118.700 -0.052 0.000 2.217 396 N HA 0.214 4.953 4.740 -0.001 0.000 0.239 396 N C -1.253 174.401 175.510 0.240 0.000 1.330 396 N CA -0.158 52.945 53.050 0.087 0.000 0.838 396 N CB 0.394 38.911 38.487 0.050 0.000 1.287 396 N HN 0.110 nan 8.380 nan 0.000 0.498 397 F N 3.483 123.480 119.950 0.077 0.000 2.590 397 F HA 0.178 4.704 4.527 -0.001 0.000 0.389 397 F C -1.401 174.435 175.800 0.061 0.000 1.049 397 F CA -1.589 56.444 58.000 0.056 0.000 1.199 397 F CB -0.275 38.738 39.000 0.022 0.000 1.058 397 F HN 0.043 nan 8.300 nan 0.000 0.556 398 P HA -0.091 nan 4.420 nan 0.000 0.265 398 P C -0.482 176.618 177.300 -0.334 0.000 1.167 398 P CA 0.241 63.285 63.100 -0.092 0.000 0.760 398 P CB 0.387 32.009 31.700 -0.129 0.000 0.783 399 V N 3.933 123.386 119.914 -0.768 0.000 2.427 399 V HA 0.115 4.234 4.120 -0.001 0.000 0.286 399 V C 1.601 177.402 176.094 -0.489 0.000 1.034 399 V CA -0.209 61.800 62.300 -0.485 0.000 0.893 399 V CB 1.451 33.017 31.823 -0.428 0.000 0.982 399 V HN 0.528 nan 8.190 nan 0.000 0.452 400 V N 1.457 121.201 119.914 -0.284 0.000 3.431 400 V HA 0.719 4.838 4.120 -0.001 0.000 0.253 400 V C 0.681 176.635 176.094 -0.233 0.000 1.184 400 V CA 0.976 63.118 62.300 -0.263 0.000 1.104 400 V CB 0.179 31.857 31.823 -0.242 0.000 0.799 400 V HN 1.017 nan 8.190 nan 0.000 0.462 401 G N -0.852 107.846 108.800 -0.169 0.000 2.616 401 G HA2 0.713 4.673 3.960 -0.001 0.000 0.294 401 G HA3 0.713 4.673 3.960 -0.001 0.000 0.294 401 G C -1.473 173.586 174.900 0.265 0.000 1.489 401 G CA -0.153 44.903 45.100 -0.075 0.000 0.836 401 G HN 1.068 nan 8.290 nan 0.000 0.527 402 A N 0.790 123.882 122.820 0.454 0.000 2.385 402 A HA 0.819 5.138 4.320 -0.001 0.000 0.290 402 A C -0.410 177.403 177.584 0.383 0.000 1.094 402 A CA -0.439 51.890 52.037 0.487 0.000 0.729 402 A CB 1.589 20.850 19.000 0.435 0.000 1.194 402 A HN 0.681 nan 8.150 nan 0.000 0.442 403 E N 1.068 121.496 120.200 0.380 0.000 2.254 403 E HA 0.568 4.918 4.350 -0.001 0.000 0.261 403 E C -0.823 175.855 176.600 0.130 0.000 1.051 403 E CA -0.749 55.760 56.400 0.181 0.000 0.902 403 E CB 1.233 31.081 29.700 0.247 0.000 1.168 403 E HN 0.641 nan 8.360 nan 0.000 0.423 404 L N 3.163 124.426 121.223 0.066 0.000 2.305 404 L HA 0.278 4.617 4.340 -0.001 0.000 0.281 404 L C -0.860 176.030 176.870 0.033 0.000 1.085 404 L CA -0.304 54.559 54.840 0.038 0.000 0.813 404 L CB 0.924 42.992 42.059 0.016 0.000 1.157 404 L HN 0.531 nan 8.230 nan 0.000 0.436 405 L N 8.546 129.776 121.223 0.010 0.000 2.628 405 L HA 0.230 4.570 4.340 -0.001 0.000 0.274 405 L C -1.903 174.965 176.870 -0.004 0.000 1.209 405 L CA -0.433 54.407 54.840 -0.001 0.000 0.930 405 L CB -0.036 42.006 42.059 -0.028 0.000 1.183 405 L HN 0.565 nan 8.230 nan 0.000 0.492 406 P HA 0.119 nan 4.420 nan 0.000 0.244 406 P C -1.439 175.865 177.300 0.006 0.000 1.769 406 P CA 0.020 63.130 63.100 0.015 0.000 1.102 406 P CB -0.092 31.629 31.700 0.036 0.000 1.937 407 V N 1.534 121.458 119.914 0.017 0.000 2.711 407 V HA 0.562 4.681 4.120 -0.001 0.000 0.304 407 V C -0.449 175.702 176.094 0.095 0.000 1.097 407 V CA -0.781 61.534 62.300 0.026 0.000 0.906 407 V CB 1.937 33.718 31.823 -0.072 0.000 1.015 407 V HN 0.584 nan 8.190 nan 0.000 0.427 408 H N 1.729 120.766 119.070 -0.055 0.000 2.864 408 H HA 0.742 5.297 4.556 -0.001 0.000 0.354 408 H C -0.594 174.699 175.328 -0.058 0.000 1.208 408 H CA -0.373 55.643 56.048 -0.054 0.000 1.191 408 H CB 2.006 31.742 29.762 -0.043 0.000 1.889 408 H HN 0.793 nan 8.280 nan 0.000 0.574 409 S N 0.909 116.560 115.700 -0.081 0.000 2.465 409 S HA 0.275 4.744 4.470 -0.001 0.000 0.279 409 S C -0.316 174.091 174.600 -0.321 0.000 1.201 409 S CA -0.707 57.375 58.200 -0.198 0.000 1.053 409 S CB -0.116 63.023 63.200 -0.102 0.000 0.953 409 S HN 0.545 nan 8.310 nan 0.000 0.488 410 K N 3.573 123.706 120.400 -0.445 0.000 2.316 410 K HA 0.386 4.706 4.320 -0.001 0.000 0.267 410 K C -0.266 175.873 176.600 -0.768 0.000 1.025 410 K CA -0.389 55.589 56.287 -0.514 0.000 0.896 410 K CB 1.058 33.282 32.500 -0.460 0.000 1.124 410 K HN 0.717 nan 8.250 nan 0.000 0.451 411 S N 3.080 118.390 115.700 -0.649 0.000 2.585 411 S HA 0.635 5.104 4.470 -0.001 0.000 0.277 411 S C -0.361 173.768 174.600 -0.784 0.000 1.241 411 S CA -0.592 57.274 58.200 -0.557 0.000 1.041 411 S CB 0.409 63.471 63.200 -0.230 0.000 0.987 411 S HN 0.358 nan 8.310 nan 0.000 0.512 412 F N -0.065 119.908 119.950 0.038 0.000 2.664 412 F HA 0.554 5.081 4.527 -0.001 0.000 0.329 412 F C -0.563 175.321 175.800 0.141 0.000 1.090 412 F CA -1.300 56.739 58.000 0.064 0.000 0.978 412 F CB 1.206 40.229 39.000 0.038 0.000 1.378 412 F HN 0.645 nan 8.300 nan 0.000 0.495 413 Y N 1.094 121.512 120.300 0.197 0.000 2.446 413 Y HA 0.547 5.096 4.550 -0.001 0.000 0.338 413 Y C -0.910 175.020 175.900 0.049 0.000 1.055 413 Y CA -0.853 57.296 58.100 0.082 0.000 1.101 413 Y CB 1.703 40.189 38.460 0.043 0.000 1.221 413 Y HN 0.620 nan 8.280 nan 0.000 0.460 414 N N 3.171 121.837 118.700 -0.057 0.000 2.697 414 N HA 0.132 4.871 4.740 -0.001 0.000 0.271 414 N C -1.045 174.258 175.510 -0.344 0.000 1.149 414 N CA -0.279 52.701 53.050 -0.118 0.000 0.939 414 N CB 0.985 39.429 38.487 -0.072 0.000 1.534 414 N HN 0.640 nan 8.380 nan 0.000 0.556 415 D N 1.411 121.646 120.400 -0.274 0.000 2.348 415 D HA 0.037 4.676 4.640 -0.001 0.000 0.211 415 D C 0.537 176.634 176.300 -0.338 0.000 0.998 415 D CA 0.693 54.499 54.000 -0.324 0.000 0.873 415 D CB 0.470 41.156 40.800 -0.191 0.000 0.925 415 D HN 0.630 nan 8.370 nan 0.000 0.524 416 Q N -0.316 119.325 119.800 -0.265 0.000 2.491 416 Q HA 0.082 4.422 4.340 -0.001 0.000 0.214 416 Q C 1.561 177.469 176.000 -0.153 0.000 0.970 416 Q CA 0.057 55.715 55.803 -0.241 0.000 0.960 416 Q CB 0.269 28.966 28.738 -0.068 0.000 0.996 416 Q HN 0.187 nan 8.270 nan 0.000 0.524 417 A N -0.141 122.564 122.820 -0.191 0.000 2.014 417 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 417 A C 2.115 179.625 177.584 -0.125 0.000 1.163 417 A CA 0.789 52.737 52.037 -0.148 0.000 0.652 417 A CB -0.109 18.775 19.000 -0.194 0.000 0.808 417 A HN 0.240 nan 8.150 nan 0.000 0.449 418 V N -1.301 118.496 119.914 -0.196 0.000 2.307 418 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 418 V C 1.724 177.833 176.094 0.025 0.000 1.045 418 V CA 1.394 63.608 62.300 -0.142 0.000 1.024 418 V CB -1.021 30.648 31.823 -0.256 0.000 0.651 418 V HN 0.747 nan 8.190 nan 0.000 0.449 419 Y N 0.533 120.825 120.300 -0.013 0.000 2.596 419 Y HA 0.101 4.650 4.550 -0.001 0.000 0.316 419 Y C 2.344 178.249 175.900 0.007 0.000 1.156 419 Y CA -0.036 58.067 58.100 0.005 0.000 1.300 419 Y CB -0.276 38.183 38.460 -0.002 0.000 1.130 419 Y HN 0.342 nan 8.280 nan 0.000 0.518 420 S N -0.499 115.263 115.700 0.103 0.000 2.399 420 S HA -0.246 4.223 4.470 -0.001 0.000 0.231 420 S C 1.714 176.372 174.600 0.097 0.000 1.022 420 S CA 0.965 59.204 58.200 0.066 0.000 0.983 420 S CB -0.136 63.072 63.200 0.013 0.000 0.803 420 S HN 0.563 nan 8.310 nan 0.000 0.480 421 Q N 0.701 120.572 119.800 0.118 0.000 2.061 421 Q HA 0.032 4.371 4.340 -0.001 0.000 0.204 421 Q C 1.883 177.970 176.000 0.144 0.000 0.984 421 Q CA 1.532 57.413 55.803 0.129 0.000 0.846 421 Q CB -0.374 28.442 28.738 0.131 0.000 0.902 421 Q HN 0.598 nan 8.270 nan 0.000 0.421 422 L N 0.582 121.905 121.223 0.166 0.000 2.650 422 L HA -0.023 4.316 4.340 -0.001 0.000 0.235 422 L C 1.749 178.720 176.870 0.167 0.000 1.149 422 L CA -0.103 54.839 54.840 0.171 0.000 0.887 422 L CB -0.138 41.974 42.059 0.089 0.000 1.021 422 L HN 0.242 nan 8.230 nan 0.000 0.441 423 I N -0.421 120.233 120.570 0.139 0.000 2.188 423 I HA -0.190 3.979 4.170 -0.001 0.000 0.237 423 I C 2.563 178.754 176.117 0.122 0.000 1.073 423 I CA 0.917 62.284 61.300 0.112 0.000 1.359 423 I CB -0.189 37.858 38.000 0.077 0.000 1.083 423 I HN 0.261 nan 8.210 nan 0.000 0.412 424 R N 0.730 121.296 120.500 0.109 0.000 2.096 424 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 424 R C 2.103 178.409 176.300 0.010 0.000 1.127 424 R CA 1.269 57.411 56.100 0.070 0.000 0.968 424 R CB -0.755 29.597 30.300 0.087 0.000 0.861 424 R HN 0.540 nan 8.270 nan 0.000 0.440 425 Q N -0.469 119.363 119.800 0.052 0.000 2.170 425 Q HA -0.089 4.250 4.340 -0.001 0.000 0.203 425 Q C 1.010 176.946 176.000 -0.107 0.000 0.976 425 Q CA 1.425 57.209 55.803 -0.031 0.000 0.858 425 Q CB 0.081 28.846 28.738 0.044 0.000 0.907 425 Q HN 0.309 nan 8.270 nan 0.000 0.433 426 F N -2.054 117.881 119.950 -0.024 0.000 2.682 426 F HA 0.138 4.665 4.527 -0.001 0.000 0.308 426 F C 1.946 177.735 175.800 -0.018 0.000 1.093 426 F CA 0.012 57.998 58.000 -0.022 0.000 1.244 426 F CB 0.443 39.433 39.000 -0.016 0.000 1.052 426 F HN -0.095 nan 8.300 nan 0.000 0.573 427 T N -1.178 113.460 114.554 0.141 0.000 2.614 427 T HA -0.160 4.190 4.350 -0.001 0.000 0.263 427 T C 1.778 176.503 174.700 0.042 0.000 1.055 427 T CA 2.098 64.247 62.100 0.081 0.000 1.162 427 T CB -0.266 68.644 68.868 0.070 0.000 0.863 427 T HN 0.175 nan 8.240 nan 0.000 0.414 428 S N -1.656 114.042 115.700 -0.005 0.000 2.583 428 S HA 0.219 4.688 4.470 -0.001 0.000 0.264 428 S C 0.247 174.785 174.600 -0.104 0.000 1.008 428 S CA -0.174 58.005 58.200 -0.036 0.000 1.435 428 S CB -0.127 63.061 63.200 -0.021 0.000 1.236 428 S HN 0.335 nan 8.310 nan 0.000 0.669 429 L N 2.214 123.334 121.223 -0.171 0.000 3.976 429 L HA -0.226 4.113 4.340 -0.001 0.000 0.418 429 L C 1.074 177.664 176.870 -0.468 0.000 1.177 429 L CA 1.780 56.414 54.840 -0.345 0.000 0.968 429 L CB -1.995 39.916 42.059 -0.247 0.000 1.933 429 L HN 0.582 nan 8.230 nan 0.000 0.976 430 T N -4.860 109.512 114.554 -0.304 0.000 2.937 430 T HA 0.027 4.376 4.350 -0.001 0.000 0.260 430 T C 0.997 175.672 174.700 -0.041 0.000 1.051 430 T CA 0.671 62.681 62.100 -0.151 0.000 1.141 430 T CB -0.343 68.468 68.868 -0.094 0.000 0.879 430 T HN 0.646 nan 8.240 nan 0.000 0.459 431 H N 0.204 119.262 119.070 -0.020 0.000 2.741 431 H HA -0.116 4.439 4.556 -0.001 0.000 0.305 431 H C 1.095 176.374 175.328 -0.082 0.000 1.169 431 H CA 0.390 56.429 56.048 -0.014 0.000 1.144 431 H CB -2.348 27.410 29.762 -0.006 0.000 1.397 431 H HN 0.341 nan 8.280 nan 0.000 0.409 432 V N -0.754 119.112 119.914 -0.080 0.000 2.453 432 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 432 V C 1.746 177.626 176.094 -0.357 0.000 1.048 432 V CA 2.007 64.129 62.300 -0.296 0.000 1.049 432 V CB -0.422 31.099 31.823 -0.504 0.000 0.672 432 V HN 0.275 nan 8.190 nan 0.000 0.457 433 F N 1.023 120.981 119.950 0.012 0.000 2.873 433 F HA 0.361 4.888 4.527 -0.001 0.000 0.289 433 F C 0.807 176.605 175.800 -0.004 0.000 1.206 433 F CA 0.044 58.046 58.000 0.003 0.000 1.401 433 F CB -0.268 38.745 39.000 0.022 0.000 0.996 433 F HN 0.197 nan 8.300 nan 0.000 0.511 434 N N 0.208 118.945 118.700 0.061 0.000 2.971 434 N HA 0.028 4.768 4.740 -0.001 0.000 0.193 434 N C 0.742 176.208 175.510 -0.073 0.000 1.259 434 N CA -0.013 53.063 53.050 0.044 0.000 1.656 434 N CB 0.114 38.689 38.487 0.148 0.000 1.566 434 N HN -0.104 nan 8.380 nan 0.000 0.631 435 R N -0.200 120.110 120.500 -0.316 0.000 2.235 435 R HA 0.166 4.505 4.340 -0.001 0.000 0.213 435 R C -0.198 175.991 176.300 -0.185 0.000 1.059 435 R CA 0.868 56.703 56.100 -0.442 0.000 0.997 435 R CB -0.081 29.727 30.300 -0.819 0.000 0.884 435 R HN 0.374 nan 8.270 nan 0.000 0.462 436 F N 0.402 120.360 119.950 0.013 0.000 2.597 436 F HA 0.297 4.823 4.527 -0.001 0.000 0.336 436 F C -1.545 174.274 175.800 0.031 0.000 1.432 436 F CA -1.986 56.024 58.000 0.018 0.000 1.120 436 F CB 1.169 40.184 39.000 0.026 0.000 1.253 436 F HN -0.159 nan 8.300 nan 0.000 0.546 437 P HA -0.197 nan 4.420 nan 0.000 0.220 437 P C 1.141 178.509 177.300 0.114 0.000 1.148 437 P CA 1.521 64.681 63.100 0.101 0.000 0.803 437 P CB 0.258 31.970 31.700 0.020 0.000 0.782 438 E N -0.435 119.833 120.200 0.114 0.000 2.076 438 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 438 E C 0.995 177.689 176.600 0.157 0.000 0.979 438 E CA 0.341 56.807 56.400 0.111 0.000 0.807 438 E CB -1.265 28.486 29.700 0.085 0.000 0.761 438 E HN 0.198 nan 8.360 nan 0.000 0.454 439 N N 1.743 120.554 118.700 0.185 0.000 2.475 439 N HA -0.059 4.680 4.740 -0.001 0.000 0.267 439 N C 0.249 175.895 175.510 0.227 0.000 1.169 439 N CA 0.086 53.277 53.050 0.234 0.000 0.947 439 N CB 0.928 39.524 38.487 0.182 0.000 1.061 439 N HN 0.029 nan 8.380 nan 0.000 0.466 440 Q N 3.347 123.305 119.800 0.263 0.000 2.373 440 Q HA 0.120 4.460 4.340 -0.001 0.000 0.206 440 Q C 0.589 176.775 176.000 0.311 0.000 0.942 440 Q CA 0.156 56.128 55.803 0.281 0.000 0.953 440 Q CB 0.212 29.146 28.738 0.326 0.000 1.022 440 Q HN 0.681 nan 8.270 nan 0.000 0.502 441 I N -1.679 119.002 120.570 0.185 0.000 3.534 441 I HA -0.079 4.090 4.170 -0.001 0.000 0.251 441 I C 1.062 177.231 176.117 0.087 0.000 1.136 441 I CA 0.171 61.556 61.300 0.141 0.000 1.475 441 I CB 0.087 38.099 38.000 0.020 0.000 1.526 441 I HN 0.001 nan 8.210 nan 0.000 0.454 442 L N 1.552 122.823 121.223 0.079 0.000 2.610 442 L HA 0.215 4.554 4.340 -0.001 0.000 0.232 442 L C 1.325 178.361 176.870 0.277 0.000 1.149 442 L CA 0.212 55.138 54.840 0.144 0.000 0.872 442 L CB -2.346 39.783 42.059 0.117 0.000 0.992 442 L HN 0.155 nan 8.230 nan 0.000 0.447 443 A N 1.161 124.111 122.820 0.216 0.000 2.504 443 A HA 0.048 4.367 4.320 -0.001 0.000 0.242 443 A C 0.826 178.502 177.584 0.153 0.000 1.100 443 A CA -0.281 51.872 52.037 0.194 0.000 0.786 443 A CB -0.076 19.023 19.000 0.166 0.000 1.050 443 A HN 0.547 nan 8.150 nan 0.000 0.512 444 R N 0.971 121.550 120.500 0.132 0.000 2.488 444 R HA 0.194 4.533 4.340 -0.001 0.000 0.317 444 R C -2.560 173.796 176.300 0.092 0.000 0.941 444 R CA -0.846 55.322 56.100 0.113 0.000 1.076 444 R CB -0.680 29.690 30.300 0.118 0.000 0.917 444 R HN 0.416 nan 8.270 nan 0.000 0.407 445 P HA 0.130 nan 4.420 nan 0.000 0.271 445 P C -2.306 175.010 177.300 0.027 0.000 1.218 445 P CA -1.398 61.736 63.100 0.056 0.000 0.780 445 P CB 0.243 31.977 31.700 0.056 0.000 0.901 446 P HA 0.172 nan 4.420 nan 0.000 0.272 446 P C -0.640 176.630 177.300 -0.051 0.000 1.240 446 P CA -0.183 62.903 63.100 -0.023 0.000 0.791 446 P CB 0.481 32.157 31.700 -0.040 0.000 0.978 447 A N 1.967 124.743 122.820 -0.073 0.000 2.295 447 A HA 0.670 4.990 4.320 -0.001 0.000 0.318 447 A C -2.191 175.304 177.584 -0.148 0.000 1.134 447 A CA -1.666 50.312 52.037 -0.098 0.000 0.827 447 A CB -0.298 18.648 19.000 -0.089 0.000 1.136 447 A HN 0.432 nan 8.150 nan 0.000 0.493 448 P HA 0.204 nan 4.420 nan 0.000 0.278 448 P C 0.650 177.816 177.300 -0.224 0.000 1.258 448 P CA -0.086 62.887 63.100 -0.212 0.000 0.811 448 P CB 0.751 32.367 31.700 -0.141 0.000 1.063 449 T N -1.216 113.161 114.554 -0.295 0.000 2.867 449 T HA -0.022 4.327 4.350 -0.001 0.000 0.268 449 T C 1.057 175.569 174.700 -0.315 0.000 1.057 449 T CA 0.927 62.771 62.100 -0.427 0.000 1.136 449 T CB -0.804 67.783 68.868 -0.469 0.000 0.874 449 T HN 0.457 nan 8.240 nan 0.000 0.466 450 I N 1.340 121.869 120.570 -0.069 0.000 2.390 450 I HA 0.492 4.661 4.170 -0.001 0.000 0.283 450 I C -0.785 175.356 176.117 0.041 0.000 1.016 450 I CA -0.990 60.350 61.300 0.068 0.000 1.151 450 I CB 1.392 39.476 38.000 0.139 0.000 1.293 450 I HN -0.212 nan 8.210 nan 0.000 0.458 451 T N 3.395 117.990 114.554 0.067 0.000 2.799 451 T HA 0.603 4.952 4.350 -0.001 0.000 0.286 451 T C 0.382 175.121 174.700 0.064 0.000 0.973 451 T CA -0.671 61.466 62.100 0.061 0.000 1.035 451 T CB 1.115 70.031 68.868 0.080 0.000 0.932 451 T HN 0.743 nan 8.240 nan 0.000 0.469 452 T N -0.269 114.288 114.554 0.005 0.000 2.859 452 T HA 0.703 5.052 4.350 -0.001 0.000 0.281 452 T C -0.466 174.244 174.700 0.018 0.000 1.005 452 T CA -0.792 61.278 62.100 -0.050 0.000 1.025 452 T CB 1.346 70.168 68.868 -0.076 0.000 0.977 452 T HN 0.385 nan 8.240 nan 0.000 0.458 453 V N 2.642 122.573 119.914 0.027 0.000 2.531 453 V HA 0.518 4.638 4.120 -0.001 0.000 0.301 453 V C 0.350 176.502 176.094 0.097 0.000 1.034 453 V CA -0.889 61.508 62.300 0.160 0.000 0.865 453 V CB 2.123 34.108 31.823 0.270 0.000 0.995 453 V HN 1.168 nan 8.190 nan 0.000 0.424 454 S N 5.043 120.822 115.700 0.132 0.000 2.519 454 S HA 0.095 4.564 4.470 -0.001 0.000 0.320 454 S C -0.010 174.497 174.600 -0.155 0.000 1.179 454 S CA -0.087 58.062 58.200 -0.085 0.000 1.173 454 S CB -0.258 62.833 63.200 -0.182 0.000 1.224 454 S HN 0.820 nan 8.310 nan 0.000 0.542 455 E N 5.001 125.110 120.200 -0.153 0.000 2.146 455 E HA 0.167 4.517 4.350 -0.001 0.000 0.282 455 E C -0.313 176.256 176.600 -0.052 0.000 0.989 455 E CA -0.701 55.640 56.400 -0.099 0.000 0.799 455 E CB 0.477 30.093 29.700 -0.141 0.000 1.088 455 E HN 0.682 nan 8.360 nan 0.000 0.397 456 N N 2.687 121.363 118.700 -0.040 0.000 2.492 456 N HA 0.133 4.872 4.740 -0.001 0.000 0.260 456 N C -1.008 174.571 175.510 0.115 0.000 1.215 456 N CA 0.131 53.176 53.050 -0.008 0.000 0.923 456 N CB 1.732 40.164 38.487 -0.093 0.000 1.092 456 N HN 0.260 nan 8.380 nan 0.000 0.448 457 V N 3.546 123.544 119.914 0.140 0.000 2.971 457 V HA 0.368 4.487 4.120 -0.001 0.000 0.309 457 V C -2.441 173.780 176.094 0.212 0.000 1.130 457 V CA -2.003 60.410 62.300 0.189 0.000 0.964 457 V CB 2.521 34.446 31.823 0.171 0.000 1.029 457 V HN 0.491 nan 8.190 nan 0.000 0.427 458 P HA 0.349 nan 4.420 nan 0.000 0.271 458 P C -1.127 176.239 177.300 0.111 0.000 1.226 458 P CA 0.213 63.431 63.100 0.197 0.000 0.765 458 P CB 0.757 32.507 31.700 0.083 0.000 0.835 459 A N 4.194 127.087 122.820 0.121 0.000 2.288 459 A HA 0.635 4.954 4.320 -0.001 0.000 0.320 459 A C -0.627 177.007 177.584 0.085 0.000 1.217 459 A CA -0.493 51.593 52.037 0.080 0.000 0.840 459 A CB 0.015 19.065 19.000 0.083 0.000 1.179 459 A HN 0.524 nan 8.150 nan 0.000 0.504 460 L N 1.658 122.903 121.223 0.036 0.000 2.470 460 L HA 0.620 4.959 4.340 -0.001 0.000 0.253 460 L C -0.072 176.786 176.870 -0.020 0.000 1.163 460 L CA -0.410 54.443 54.840 0.022 0.000 0.932 460 L CB 0.664 42.734 42.059 0.019 0.000 1.213 460 L HN 0.517 nan 8.230 nan 0.000 0.485 461 T N -3.019 111.502 114.554 -0.055 0.000 2.876 461 T HA 0.440 4.790 4.350 -0.001 0.000 0.289 461 T C -0.768 173.847 174.700 -0.141 0.000 1.014 461 T CA -0.592 61.435 62.100 -0.122 0.000 0.986 461 T CB 2.330 71.077 68.868 -0.201 0.000 1.021 461 T HN 0.417 nan 8.240 nan 0.000 0.458 462 D N 0.670 121.009 120.400 -0.103 0.000 2.336 462 D HA 0.125 4.765 4.640 -0.001 0.000 0.249 462 D C 0.256 176.541 176.300 -0.026 0.000 1.213 462 D CA -0.082 53.888 54.000 -0.049 0.000 0.870 462 D CB 0.609 41.388 40.800 -0.035 0.000 1.076 462 D HN 0.706 nan 8.370 nan 0.000 0.483 463 H N 2.185 121.188 119.070 -0.111 0.000 2.551 463 H HA 0.223 4.778 4.556 -0.001 0.000 0.266 463 H C 1.359 176.639 175.328 -0.079 0.000 0.977 463 H CA 0.688 56.675 56.048 -0.102 0.000 1.163 463 H CB 0.538 30.202 29.762 -0.163 0.000 1.381 463 H HN 0.729 nan 8.280 nan 0.000 0.581 464 G N -0.004 108.821 108.800 0.041 0.000 2.548 464 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.208 464 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.208 464 G C -0.466 174.423 174.900 -0.019 0.000 1.308 464 G CA -0.441 44.662 45.100 0.005 0.000 0.924 464 G HN 0.261 nan 8.290 nan 0.000 0.540 465 T N 0.416 114.960 114.554 -0.017 0.000 2.756 465 T HA 0.669 5.018 4.350 -0.001 0.000 0.290 465 T C 0.117 174.803 174.700 -0.024 0.000 0.985 465 T CA -0.340 61.748 62.100 -0.019 0.000 0.955 465 T CB 1.511 70.376 68.868 -0.005 0.000 0.930 465 T HN 0.640 nan 8.240 nan 0.000 0.451 466 L N 4.629 125.831 121.223 -0.036 0.000 2.330 466 L HA 0.552 4.892 4.340 -0.001 0.000 0.271 466 L C -2.098 174.764 176.870 -0.013 0.000 1.013 466 L CA -2.599 52.215 54.840 -0.044 0.000 0.816 466 L CB 1.648 43.656 42.059 -0.085 0.000 1.287 466 L HN 0.372 nan 8.230 nan 0.000 0.435 467 P HA 0.132 nan 4.420 nan 0.000 0.271 467 P C -1.182 176.143 177.300 0.042 0.000 1.218 467 P CA -0.276 62.848 63.100 0.039 0.000 0.780 467 P CB 1.090 32.805 31.700 0.024 0.000 0.901 468 L N 2.534 123.820 121.223 0.105 0.000 2.385 468 L HA 0.431 4.770 4.340 -0.001 0.000 0.273 468 L C 0.359 177.287 176.870 0.097 0.000 0.990 468 L CA -0.923 53.961 54.840 0.072 0.000 0.821 468 L CB 1.504 43.608 42.059 0.076 0.000 1.279 468 L HN 0.310 nan 8.230 nan 0.000 0.412 469 R N 2.001 122.519 120.500 0.030 0.000 2.543 469 R HA 0.148 4.487 4.340 -0.001 0.000 0.277 469 R C 0.096 176.383 176.300 -0.022 0.000 1.074 469 R CA -0.105 56.008 56.100 0.023 0.000 1.076 469 R CB 0.640 30.936 30.300 -0.005 0.000 0.993 469 R HN 0.686 nan 8.270 nan 0.000 0.459 470 N N 0.103 118.793 118.700 -0.018 0.000 2.314 470 N HA -0.017 4.722 4.740 -0.001 0.000 0.200 470 N C -0.966 174.488 175.510 -0.093 0.000 1.135 470 N CA -0.053 52.956 53.050 -0.068 0.000 0.835 470 N CB 0.857 39.352 38.487 0.012 0.000 0.989 470 N HN 0.414 nan 8.380 nan 0.000 0.478 471 S N 0.044 115.701 115.700 -0.072 0.000 2.571 471 S HA 0.442 4.911 4.470 -0.001 0.000 0.238 471 S C -0.794 173.770 174.600 -0.061 0.000 1.153 471 S CA -0.903 57.259 58.200 -0.062 0.000 1.141 471 S CB -0.201 62.977 63.200 -0.038 0.000 1.133 471 S HN 0.113 nan 8.310 nan 0.000 0.464 472 I N 2.908 123.433 120.570 -0.076 0.000 2.328 472 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 472 I C 1.129 177.212 176.117 -0.057 0.000 1.012 472 I CA -0.838 60.416 61.300 -0.076 0.000 1.195 472 I CB 1.041 38.977 38.000 -0.105 0.000 1.350 472 I HN 0.794 nan 8.210 nan 0.000 0.464 473 G N 3.635 112.408 108.800 -0.045 0.000 2.484 473 G HA2 0.203 4.162 3.960 -0.001 0.000 0.235 473 G HA3 0.203 4.162 3.960 -0.001 0.000 0.235 473 G C 0.975 175.855 174.900 -0.033 0.000 1.282 473 G CA -0.334 44.748 45.100 -0.030 0.000 0.857 473 G HN 0.913 nan 8.290 nan 0.000 0.571 474 G N -0.648 108.139 108.800 -0.022 0.000 3.234 474 G HA2 0.317 4.276 3.960 -0.001 0.000 0.221 474 G HA3 0.317 4.276 3.960 -0.001 0.000 0.221 474 G C 0.334 175.229 174.900 -0.009 0.000 1.229 474 G CA 0.689 45.773 45.100 -0.027 0.000 0.909 474 G HN 1.334 nan 8.290 nan 0.000 0.510 475 V N -2.863 117.046 119.914 -0.008 0.000 2.666 475 V HA 0.346 4.465 4.120 -0.001 0.000 0.261 475 V C -0.683 175.407 176.094 -0.007 0.000 0.892 475 V CA -1.275 61.030 62.300 0.008 0.000 0.937 475 V CB 0.426 32.261 31.823 0.019 0.000 1.063 475 V HN -0.029 nan 8.190 nan 0.000 0.494 476 Q N 1.972 121.760 119.800 -0.020 0.000 2.306 476 Q HA 0.511 4.850 4.340 -0.001 0.000 0.241 476 Q C -0.266 175.691 176.000 -0.071 0.000 0.948 476 Q CA 0.030 55.798 55.803 -0.058 0.000 0.886 476 Q CB 2.107 30.800 28.738 -0.074 0.000 1.227 476 Q HN 0.708 nan 8.270 nan 0.000 0.457 477 R N 0.806 121.233 120.500 -0.122 0.000 2.338 477 R HA 0.496 4.836 4.340 -0.001 0.000 0.317 477 R C -1.099 175.045 176.300 -0.260 0.000 0.968 477 R CA -0.431 55.580 56.100 -0.148 0.000 0.849 477 R CB 1.053 31.293 30.300 -0.099 0.000 1.128 477 R HN 0.298 nan 8.270 nan 0.000 0.448 478 V N 2.987 122.648 119.914 -0.423 0.000 2.459 478 V HA 0.479 4.598 4.120 -0.001 0.000 0.295 478 V C -0.285 175.605 176.094 -0.341 0.000 1.029 478 V CA -0.563 61.429 62.300 -0.514 0.000 0.874 478 V CB 1.969 33.172 31.823 -1.032 0.000 0.985 478 V HN 0.785 nan 8.190 nan 0.000 0.438 479 T N 5.761 120.220 114.554 -0.159 0.000 3.050 479 T HA 0.467 4.817 4.350 -0.001 0.000 0.310 479 T C -0.600 174.049 174.700 -0.085 0.000 0.978 479 T CA -0.281 61.792 62.100 -0.045 0.000 1.013 479 T CB 0.900 69.826 68.868 0.096 0.000 1.000 479 T HN 0.396 nan 8.240 nan 0.000 0.447 480 I N 4.121 124.591 120.570 -0.166 0.000 2.282 480 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 480 I C 1.273 177.334 176.117 -0.092 0.000 1.090 480 I CA -0.710 60.439 61.300 -0.252 0.000 1.231 480 I CB -0.557 37.208 38.000 -0.392 0.000 1.434 480 I HN 0.639 nan 8.210 nan 0.000 0.487 481 T N 2.182 116.740 114.554 0.008 0.000 2.847 481 T HA 0.406 4.755 4.350 -0.001 0.000 0.279 481 T C 0.083 174.792 174.700 0.015 0.000 0.984 481 T CA -0.663 61.469 62.100 0.053 0.000 0.988 481 T CB 2.106 71.085 68.868 0.185 0.000 1.040 481 T HN 0.614 nan 8.240 nan 0.000 0.528 482 D N -0.117 120.269 120.400 -0.023 0.000 2.588 482 D HA 0.363 5.002 4.640 -0.001 0.000 0.268 482 D C 1.308 177.479 176.300 -0.215 0.000 1.176 482 D CA -0.559 53.389 54.000 -0.087 0.000 1.080 482 D CB 1.029 41.860 40.800 0.051 0.000 1.186 482 D HN 0.648 nan 8.370 nan 0.000 0.619 483 A N -0.694 121.980 122.820 -0.244 0.000 2.248 483 A HA -0.061 4.258 4.320 -0.001 0.000 0.210 483 A C 1.509 179.068 177.584 -0.043 0.000 1.174 483 A CA 0.600 52.477 52.037 -0.267 0.000 0.750 483 A CB -0.492 18.395 19.000 -0.188 0.000 0.780 483 A HN 0.473 nan 8.150 nan 0.000 0.478 484 R N -1.369 119.152 120.500 0.034 0.000 2.662 484 R HA 0.261 4.600 4.340 -0.001 0.000 0.396 484 R C -0.302 176.061 176.300 0.104 0.000 1.096 484 R CA -0.471 55.685 56.100 0.093 0.000 1.081 484 R CB 0.202 30.578 30.300 0.127 0.000 1.382 484 R HN 0.372 nan 8.270 nan 0.000 0.580 485 R N 1.973 122.547 120.500 0.124 0.000 3.184 485 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 485 R C -0.627 175.697 176.300 0.041 0.000 0.907 485 R CA 0.880 57.061 56.100 0.136 0.000 0.618 485 R CB -0.702 29.713 30.300 0.192 0.000 1.016 485 R HN 0.154 nan 8.270 nan 0.000 0.469 486 R N -0.489 119.997 120.500 -0.024 0.000 2.803 486 R HA 0.271 4.610 4.340 -0.001 0.000 0.276 486 R C 0.304 176.457 176.300 -0.245 0.000 0.978 486 R CA -0.506 55.504 56.100 -0.150 0.000 0.939 486 R CB 1.331 31.506 30.300 -0.208 0.000 1.179 486 R HN 0.216 nan 8.270 nan 0.000 0.472 487 T N -1.682 112.719 114.554 -0.255 0.000 2.940 487 T HA 0.018 4.367 4.350 -0.001 0.000 0.309 487 T C 0.373 174.867 174.700 -0.343 0.000 1.056 487 T CA -0.392 61.575 62.100 -0.222 0.000 1.137 487 T CB 0.342 69.107 68.868 -0.173 0.000 0.976 487 T HN 0.589 nan 8.240 nan 0.000 0.547 488 C N 7.267 126.441 119.300 -0.210 0.000 2.265 488 C HA 0.598 5.057 4.460 -0.001 0.000 0.332 488 C C -2.030 172.911 174.990 -0.082 0.000 1.248 488 C CA -1.770 57.161 59.018 -0.144 0.000 1.727 488 C CB -0.031 27.694 27.740 -0.026 0.000 2.348 488 C HN 0.810 nan 8.230 nan 0.000 0.519 489 P HA 0.236 nan 4.420 nan 0.000 0.236 489 P C -0.585 176.507 177.300 -0.346 0.000 1.749 489 P CA 0.338 63.290 63.100 -0.246 0.000 0.994 489 P CB -0.364 31.132 31.700 -0.340 0.000 1.599 490 Y N -1.789 118.495 120.300 -0.027 0.000 2.500 490 Y HA 0.150 4.699 4.550 -0.001 0.000 0.246 490 Y C 0.755 176.711 175.900 0.094 0.000 1.146 490 Y CA -0.229 57.888 58.100 0.029 0.000 1.230 490 Y CB 0.832 39.304 38.460 0.020 0.000 1.214 490 Y HN -0.291 nan 8.280 nan 0.000 0.526 491 V N 1.523 121.557 119.914 0.201 0.000 2.356 491 V HA -0.031 4.089 4.120 -0.001 0.000 0.258 491 V C 0.386 176.667 176.094 0.312 0.000 1.065 491 V CA 0.196 62.611 62.300 0.192 0.000 0.935 491 V CB -0.402 31.487 31.823 0.110 0.000 1.061 491 V HN 0.397 nan 8.190 nan 0.000 0.484 492 Y N 2.871 123.223 120.300 0.087 0.000 2.397 492 Y HA 0.164 4.713 4.550 -0.001 0.000 0.292 492 Y C 1.493 177.208 175.900 -0.308 0.000 1.115 492 Y CA 0.641 58.761 58.100 0.033 0.000 1.208 492 Y CB 0.624 39.128 38.460 0.073 0.000 1.046 492 Y HN 0.405 nan 8.280 nan 0.000 0.552 493 K N 0.478 120.908 120.400 0.050 0.000 2.545 493 K HA 0.642 4.962 4.320 -0.001 0.000 0.252 493 K C -1.467 175.213 176.600 0.133 0.000 0.948 493 K CA -0.361 55.911 56.287 -0.025 0.000 0.827 493 K CB 1.242 33.738 32.500 -0.007 0.000 1.128 493 K HN -0.000 nan 8.250 nan 0.000 0.429 494 A N 3.725 126.652 122.820 0.178 0.000 2.350 494 A HA 0.876 5.196 4.320 -0.001 0.000 0.324 494 A C -1.676 176.166 177.584 0.429 0.000 1.118 494 A CA -0.620 51.624 52.037 0.345 0.000 0.783 494 A CB 0.979 20.180 19.000 0.335 0.000 1.236 494 A HN 0.585 nan 8.150 nan 0.000 0.457 495 L N 0.466 121.998 121.223 0.515 0.000 2.469 495 L HA 0.846 5.185 4.340 -0.001 0.000 0.256 495 L C -0.054 177.003 176.870 0.311 0.000 1.006 495 L CA 0.202 55.265 54.840 0.371 0.000 0.832 495 L CB 2.449 44.647 42.059 0.232 0.000 1.421 495 L HN 1.047 nan 8.230 nan 0.000 0.410 496 G N 2.580 111.501 108.800 0.203 0.000 2.741 496 G HA2 0.644 4.604 3.960 -0.001 0.000 0.293 496 G HA3 0.644 4.604 3.960 -0.001 0.000 0.293 496 G C -1.726 173.215 174.900 0.068 0.000 1.457 496 G CA -0.244 44.899 45.100 0.072 0.000 1.098 496 G HN 0.448 nan 8.290 nan 0.000 0.536 497 I N 2.358 122.923 120.570 -0.008 0.000 2.382 497 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 497 I C -0.440 175.600 176.117 -0.128 0.000 1.002 497 I CA -1.001 60.269 61.300 -0.050 0.000 1.135 497 I CB 2.158 40.157 38.000 -0.002 0.000 1.288 497 I HN 0.084 nan 8.210 nan 0.000 0.448 498 V N 4.829 124.632 119.914 -0.184 0.000 2.513 498 V HA 0.414 4.534 4.120 -0.001 0.000 0.299 498 V C -0.077 175.902 176.094 -0.190 0.000 1.035 498 V CA -0.497 61.700 62.300 -0.172 0.000 0.889 498 V CB 2.005 33.731 31.823 -0.161 0.000 0.988 498 V HN 0.799 nan 8.190 nan 0.000 0.440 499 S N 5.630 121.252 115.700 -0.130 0.000 2.406 499 S HA 0.417 4.886 4.470 -0.001 0.000 0.224 499 S C -2.712 171.858 174.600 -0.050 0.000 1.426 499 S CA -1.353 56.786 58.200 -0.103 0.000 1.179 499 S CB 0.845 64.001 63.200 -0.073 0.000 1.042 499 S HN 0.577 nan 8.310 nan 0.000 0.479 500 P HA 0.270 nan 4.420 nan 0.000 0.271 500 P C -0.420 176.986 177.300 0.176 0.000 1.216 500 P CA -0.184 62.921 63.100 0.008 0.000 0.776 500 P CB 0.508 32.096 31.700 -0.187 0.000 0.881 501 R N 0.470 121.198 120.500 0.380 0.000 2.663 501 R HA 0.558 4.898 4.340 -0.001 0.000 0.267 501 R C -0.557 175.898 176.300 0.257 0.000 1.038 501 R CA -1.197 55.120 56.100 0.361 0.000 0.886 501 R CB 0.491 30.878 30.300 0.144 0.000 1.249 501 R HN 0.171 nan 8.270 nan 0.000 0.463 502 V N 0.258 120.127 119.914 -0.075 0.000 3.051 502 V HA 0.216 4.336 4.120 -0.001 0.000 0.306 502 V C 0.404 176.376 176.094 -0.203 0.000 1.083 502 V CA -0.566 61.483 62.300 -0.418 0.000 1.104 502 V CB 0.649 32.181 31.823 -0.485 0.000 1.027 502 V HN 0.696 nan 8.190 nan 0.000 0.483 503 L N 1.123 122.211 121.223 -0.225 0.000 3.066 503 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 503 L C 0.975 177.791 176.870 -0.090 0.000 1.101 503 L CA 1.268 56.046 54.840 -0.104 0.000 1.022 503 L CB 0.011 42.048 42.059 -0.038 0.000 1.600 503 L HN 1.093 nan 8.230 nan 0.000 0.559 504 S N -2.169 113.463 115.700 -0.113 0.000 4.078 504 S HA 0.755 5.224 4.470 -0.001 0.000 0.290 504 S C -0.120 174.429 174.600 -0.085 0.000 1.069 504 S CA -0.210 57.949 58.200 -0.069 0.000 1.246 504 S CB 2.508 65.699 63.200 -0.015 0.000 1.659 504 S HN -0.042 nan 8.310 nan 0.000 0.624 505 S N -0.680 114.998 115.700 -0.036 0.000 3.003 505 S HA 0.658 5.127 4.470 -0.001 0.000 0.313 505 S C -0.884 173.729 174.600 0.022 0.000 1.230 505 S CA -0.719 57.461 58.200 -0.033 0.000 0.977 505 S CB 1.273 64.448 63.200 -0.042 0.000 1.340 505 S HN 0.617 nan 8.310 nan 0.000 0.608 506 R N 1.267 121.775 120.500 0.013 0.000 2.652 506 R HA 0.633 4.973 4.340 -0.001 0.000 0.372 506 R C -0.054 176.257 176.300 0.019 0.000 1.104 506 R CA 0.962 57.084 56.100 0.037 0.000 1.072 506 R CB 0.058 30.378 30.300 0.034 0.000 1.367 506 R HN 0.948 nan 8.270 nan 0.000 0.577 507 T N 0.000 114.558 114.554 0.007 0.000 3.816 507 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 507 T CA 0.000 nan 62.100 nan 0.000 1.349 507 T CB 0.000 nan 68.868 nan 0.000 0.612 507 T HN 0.000 nan 8.240 nan 0.000 0.658