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 3pgx_1_C DATA FIRST_RESID 7 DATA SEQUENCE GSLQGRVAFI TGAARGQGRS HAVRLAAEGA DIIACDICAP VSASVTYAPA DATA SEQUENCE SPEDLDETAR LVEDQGRKAL TRVLDVRDDA ALRELVADGM EQFGRLDVVV DATA SEQUENCE ANAGVLSWGR VWELTDEQWD TVIGVNLTGT WRTLRATVPA MIEAGNGGSI DATA SEQUENCE VVVSSSAGLK ATPGNGHYSA SKHGLTALTN TLAIELGEYG IRVNSIHPYS DATA SEQUENCE VETPMIEPEA MMEIFARHPS FVHSFPPMPV QPNGFMTADE VADVVAWLAG DATA SEQUENCE DGSGTLTGTQ IPVDKGALKY 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.904 174.900 0.007 0.000 0.946 7 G CA 0.000 45.105 45.100 0.008 0.000 0.502 8 S N -0.248 115.459 115.700 0.012 0.000 2.442 8 S HA 0.024 4.494 4.470 -0.000 0.000 0.236 8 S C 1.505 176.101 174.600 -0.007 0.000 1.007 8 S CA 0.896 59.101 58.200 0.008 0.000 0.965 8 S CB -0.156 63.057 63.200 0.022 0.000 0.773 8 S HN 0.374 nan 8.310 nan 0.000 0.504 9 L N 0.686 121.903 121.223 -0.010 0.000 3.202 9 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 9 L C 0.148 177.004 176.870 -0.023 0.000 1.268 9 L CA -0.538 54.289 54.840 -0.023 0.000 1.034 9 L CB 0.129 42.171 42.059 -0.029 0.000 1.407 9 L HN 0.154 nan 8.230 nan 0.000 0.581 10 Q N 1.275 121.067 119.800 -0.014 0.000 2.263 10 Q HA 0.250 4.590 4.340 -0.000 0.000 0.289 10 Q C 1.299 177.290 176.000 -0.014 0.000 1.061 10 Q CA 1.526 57.322 55.803 -0.012 0.000 0.927 10 Q CB 0.548 29.284 28.738 -0.004 0.000 1.154 10 Q HN 0.455 nan 8.270 nan 0.000 0.378 11 G N 3.379 112.168 108.800 -0.017 0.000 2.179 11 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 11 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 11 G C 0.098 174.982 174.900 -0.026 0.000 0.977 11 G CA 0.325 45.418 45.100 -0.012 0.000 0.641 11 G HN 0.573 nan 8.290 nan 0.000 0.533 12 R N -0.917 119.556 120.500 -0.045 0.000 2.549 12 R HA 0.704 5.044 4.340 -0.000 0.000 0.259 12 R C -0.348 175.886 176.300 -0.109 0.000 1.095 12 R CA -0.545 55.520 56.100 -0.057 0.000 1.148 12 R CB 1.447 31.717 30.300 -0.049 0.000 1.181 12 R HN 0.103 nan 8.270 nan 0.000 0.571 13 V N 0.691 120.538 119.914 -0.111 0.000 2.588 13 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 13 V C -0.698 175.337 176.094 -0.099 0.000 1.042 13 V CA -0.764 61.427 62.300 -0.182 0.000 0.877 13 V CB 1.703 33.418 31.823 -0.180 0.000 0.996 13 V HN 0.911 nan 8.190 nan 0.000 0.425 14 A N 4.313 127.070 122.820 -0.105 0.000 2.350 14 A HA 0.891 5.211 4.320 -0.000 0.000 0.324 14 A C -1.384 176.220 177.584 0.035 0.000 1.118 14 A CA -0.453 51.570 52.037 -0.022 0.000 0.783 14 A CB 1.284 20.263 19.000 -0.036 0.000 1.236 14 A HN 0.790 nan 8.150 nan 0.000 0.457 15 F N 2.668 122.582 119.950 -0.061 0.000 2.449 15 F HA 0.738 5.265 4.527 -0.000 0.000 0.342 15 F C -0.869 174.915 175.800 -0.027 0.000 1.127 15 F CA -0.890 57.087 58.000 -0.038 0.000 0.975 15 F CB 1.000 39.980 39.000 -0.032 0.000 1.146 15 F HN 0.408 nan 8.300 nan 0.000 0.444 16 I N 5.458 125.895 120.570 -0.222 0.000 2.466 16 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 16 I C -0.289 175.727 176.117 -0.170 0.000 1.026 16 I CA -0.748 60.501 61.300 -0.086 0.000 1.078 16 I CB 2.359 40.333 38.000 -0.043 0.000 1.249 16 I HN 0.632 nan 8.210 nan 0.000 0.429 17 T N 1.022 115.566 114.554 -0.016 0.000 2.934 17 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 17 T C 0.959 175.662 174.700 0.005 0.000 1.005 17 T CA 0.058 62.152 62.100 -0.010 0.000 1.041 17 T CB 1.637 70.553 68.868 0.079 0.000 1.042 17 T HN 1.097 nan 8.240 nan 0.000 0.505 18 G N 0.422 109.220 108.800 -0.003 0.000 2.249 18 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.273 18 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.273 18 G C 0.717 175.610 174.900 -0.012 0.000 1.036 18 G CA 0.073 45.176 45.100 0.005 0.000 0.824 18 G HN 1.537 nan 8.290 nan 0.000 0.504 19 A N -0.792 122.008 122.820 -0.034 0.000 2.251 19 A HA 0.691 5.011 4.320 -0.000 0.000 0.209 19 A C 2.431 179.990 177.584 -0.043 0.000 1.187 19 A CA 1.326 53.337 52.037 -0.043 0.000 0.823 19 A CB -0.254 18.709 19.000 -0.063 0.000 0.846 19 A HN 1.747 nan 8.150 nan 0.000 0.486 20 A N 0.647 123.447 122.820 -0.033 0.000 1.978 20 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 20 A C 1.396 178.962 177.584 -0.030 0.000 1.170 20 A CA 1.530 53.551 52.037 -0.027 0.000 0.636 20 A CB -0.157 18.834 19.000 -0.015 0.000 0.810 20 A HN 0.794 nan 8.150 nan 0.000 0.448 21 R N -5.409 115.068 120.500 -0.037 0.000 2.826 21 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 21 R C 0.680 176.940 176.300 -0.068 0.000 1.031 21 R CA -0.382 55.691 56.100 -0.046 0.000 0.900 21 R CB -0.429 29.851 30.300 -0.033 0.000 1.318 21 R HN 1.289 nan 8.270 nan 0.000 0.447 22 G N 0.690 109.442 108.800 -0.079 0.000 2.574 22 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.286 22 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.286 22 G C 0.524 175.336 174.900 -0.146 0.000 1.212 22 G CA 0.763 45.802 45.100 -0.101 0.000 0.979 22 G HN 0.746 nan 8.290 nan 0.000 0.557 23 Q N 0.298 119.998 119.800 -0.166 0.000 2.084 23 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 23 Q C 2.982 178.673 176.000 -0.516 0.000 0.978 23 Q CA 1.801 57.407 55.803 -0.328 0.000 0.844 23 Q CB -0.499 28.122 28.738 -0.194 0.000 0.898 23 Q HN 0.873 nan 8.270 nan 0.000 0.426 24 G N 1.367 110.038 108.800 -0.216 0.000 2.440 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 24 G C 1.383 176.217 174.900 -0.110 0.000 1.154 24 G CA 0.897 45.940 45.100 -0.095 0.000 0.767 24 G HN 0.236 nan 8.290 nan 0.000 0.552 25 R N 0.283 120.713 120.500 -0.117 0.000 2.083 25 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 25 R C 2.667 178.908 176.300 -0.100 0.000 1.137 25 R CA 1.862 57.909 56.100 -0.087 0.000 0.951 25 R CB -0.444 29.812 30.300 -0.074 0.000 0.851 25 R HN 0.308 nan 8.270 nan 0.000 0.434 26 S N 0.018 115.613 115.700 -0.176 0.000 2.382 26 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 26 S C 1.635 176.193 174.600 -0.069 0.000 1.027 26 S CA 1.145 59.257 58.200 -0.147 0.000 0.991 26 S CB -0.361 62.724 63.200 -0.193 0.000 0.823 26 S HN 0.498 nan 8.310 nan 0.000 0.469 27 H N 1.566 120.632 119.070 -0.006 0.000 2.353 27 H HA 0.097 4.653 4.556 -0.000 0.000 0.300 27 H C 2.505 177.822 175.328 -0.018 0.000 1.090 27 H CA 1.200 57.244 56.048 -0.006 0.000 1.327 27 H CB -1.065 28.694 29.762 -0.005 0.000 1.383 27 H HN 0.429 nan 8.280 nan 0.000 0.508 28 A N 0.896 123.762 122.820 0.077 0.000 1.865 28 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 28 A C 2.844 180.432 177.584 0.007 0.000 1.191 28 A CA 2.200 54.247 52.037 0.018 0.000 0.623 28 A CB -0.950 18.039 19.000 -0.017 0.000 0.826 28 A HN 0.238 nan 8.150 nan 0.000 0.444 29 V N -0.062 119.854 119.914 0.004 0.000 2.427 29 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 29 V C 2.638 178.739 176.094 0.013 0.000 1.051 29 V CA 2.222 64.523 62.300 0.001 0.000 1.048 29 V CB -0.868 30.951 31.823 -0.007 0.000 0.666 29 V HN 0.635 nan 8.190 nan 0.000 0.456 30 R N 0.829 121.349 120.500 0.033 0.000 2.066 30 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 30 R C 2.043 178.362 176.300 0.033 0.000 1.131 30 R CA 1.715 57.841 56.100 0.043 0.000 0.955 30 R CB -0.852 29.495 30.300 0.077 0.000 0.851 30 R HN 0.466 nan 8.270 nan 0.000 0.432 31 L N 0.040 121.283 121.223 0.032 0.000 2.131 31 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 31 L C 2.478 179.340 176.870 -0.012 0.000 1.092 31 L CA 1.243 56.087 54.840 0.007 0.000 0.759 31 L CB -0.759 41.299 42.059 -0.001 0.000 0.903 31 L HN 0.328 nan 8.230 nan 0.000 0.435 32 A N 0.437 123.248 122.820 -0.014 0.000 1.877 32 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 32 A C 2.536 180.113 177.584 -0.011 0.000 1.186 32 A CA 1.781 53.804 52.037 -0.023 0.000 0.620 32 A CB -0.692 18.295 19.000 -0.022 0.000 0.822 32 A HN 0.387 nan 8.150 nan 0.000 0.443 33 A N -0.628 122.192 122.820 -0.000 0.000 2.070 33 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 33 A C 1.727 179.315 177.584 0.007 0.000 1.159 33 A CA 1.481 53.521 52.037 0.005 0.000 0.656 33 A CB -0.323 18.683 19.000 0.011 0.000 0.800 33 A HN 0.464 nan 8.150 nan 0.000 0.453 34 E N -1.288 118.916 120.200 0.007 0.000 2.482 34 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 34 E C 1.281 177.879 176.600 -0.004 0.000 1.047 34 E CA 0.777 57.181 56.400 0.007 0.000 0.869 34 E CB -0.024 29.683 29.700 0.011 0.000 0.836 34 E HN 0.799 nan 8.360 nan 0.000 0.520 35 G N 0.485 109.278 108.800 -0.012 0.000 2.192 35 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 35 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 35 G C 0.398 175.274 174.900 -0.039 0.000 0.999 35 G CA -0.055 45.034 45.100 -0.019 0.000 0.659 35 G HN 0.459 nan 8.290 nan 0.000 0.503 36 A N 0.598 123.386 122.820 -0.053 0.000 2.331 36 A HA 0.608 4.928 4.320 -0.000 0.000 0.283 36 A C 0.091 177.592 177.584 -0.138 0.000 1.142 36 A CA -0.165 51.816 52.037 -0.093 0.000 0.812 36 A CB 0.489 19.436 19.000 -0.088 0.000 1.074 36 A HN 0.204 nan 8.150 nan 0.000 0.497 37 D N 0.938 121.196 120.400 -0.237 0.000 2.344 37 D HA 0.362 5.002 4.640 -0.000 0.000 0.244 37 D C -0.179 175.857 176.300 -0.439 0.000 1.134 37 D CA 0.398 54.172 54.000 -0.376 0.000 0.930 37 D CB 1.013 41.422 40.800 -0.652 0.000 1.175 37 D HN 0.223 nan 8.370 nan 0.000 0.437 38 I N 2.092 122.452 120.570 -0.350 0.000 2.436 38 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 38 I C 0.117 176.147 176.117 -0.144 0.000 1.010 38 I CA -0.541 60.634 61.300 -0.209 0.000 1.098 38 I CB 1.318 39.252 38.000 -0.110 0.000 1.266 38 I HN 0.157 nan 8.210 nan 0.000 0.434 39 I N 5.371 125.865 120.570 -0.127 0.000 2.321 39 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 39 I C 0.269 176.182 176.117 -0.340 0.000 0.998 39 I CA -0.282 60.950 61.300 -0.113 0.000 1.227 39 I CB 1.568 39.575 38.000 0.012 0.000 1.368 39 I HN 0.675 nan 8.210 nan 0.000 0.466 40 A N 5.930 128.582 122.820 -0.280 0.000 2.475 40 A HA 0.890 5.210 4.320 -0.000 0.000 0.301 40 A C -0.757 176.675 177.584 -0.255 0.000 1.059 40 A CA -0.545 51.315 52.037 -0.294 0.000 0.710 40 A CB 1.628 20.534 19.000 -0.157 0.000 1.288 40 A HN 0.924 nan 8.150 nan 0.000 0.408 41 C N 0.037 119.191 119.300 -0.242 0.000 3.241 41 C HA 0.987 5.447 4.460 -0.000 0.000 0.312 41 C C -1.324 173.616 174.990 -0.083 0.000 1.350 41 C CA -0.577 58.353 59.018 -0.146 0.000 1.415 41 C CB 1.647 29.300 27.740 -0.145 0.000 1.770 41 C HN 1.024 nan 8.230 nan 0.000 0.466 42 D N -0.230 120.143 120.400 -0.044 0.000 2.685 42 D HA 0.206 4.846 4.640 -0.000 0.000 0.236 42 D C -0.056 176.239 176.300 -0.008 0.000 1.233 42 D CA -0.518 53.470 54.000 -0.020 0.000 0.760 42 D CB 2.187 42.975 40.800 -0.021 0.000 1.410 42 D HN 0.778 nan 8.370 nan 0.000 0.439 43 I N 1.205 121.776 120.570 0.003 0.000 2.493 43 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 43 I C 0.859 176.978 176.117 0.002 0.000 1.160 43 I CA 0.737 62.040 61.300 0.005 0.000 1.445 43 I CB 0.022 38.029 38.000 0.010 0.000 1.086 43 I HN 0.608 nan 8.210 nan 0.000 0.433 44 C N 2.258 121.560 119.300 0.002 0.000 4.165 44 C HA -0.109 4.351 4.460 -0.000 0.000 0.299 44 C C 0.719 175.709 174.990 0.001 0.000 1.445 44 C CA 0.374 59.393 59.018 0.001 0.000 2.029 44 C CB -3.375 24.363 27.740 -0.004 0.000 1.288 44 C HN 0.713 nan 8.230 nan 0.000 0.752 45 A N -1.003 121.819 122.820 0.002 0.000 2.586 45 A HA 0.847 5.166 4.320 -0.000 0.000 0.291 45 A C -2.794 174.784 177.584 -0.009 0.000 1.062 45 A CA -0.939 51.096 52.037 -0.003 0.000 0.666 45 A CB 0.936 19.934 19.000 -0.003 0.000 1.281 45 A HN 0.091 nan 8.150 nan 0.000 0.421 46 P HA 0.249 nan 4.420 nan 0.000 0.268 46 P C 0.572 177.852 177.300 -0.033 0.000 1.205 46 P CA 0.040 63.117 63.100 -0.038 0.000 0.771 46 P CB 0.874 32.549 31.700 -0.043 0.000 0.858 47 V N 0.926 120.811 119.914 -0.048 0.000 2.599 47 V HA 0.039 4.159 4.120 -0.000 0.000 0.245 47 V C 1.215 177.291 176.094 -0.029 0.000 1.046 47 V CA 1.592 63.874 62.300 -0.031 0.000 1.065 47 V CB -0.009 31.797 31.823 -0.028 0.000 0.703 47 V HN 0.807 nan 8.190 nan 0.000 0.464 48 S N -2.279 113.391 115.700 -0.049 0.000 2.558 48 S HA 0.577 5.047 4.470 -0.000 0.000 0.277 48 S C 0.519 175.088 174.600 -0.052 0.000 1.143 48 S CA -0.016 58.163 58.200 -0.034 0.000 0.865 48 S CB 1.590 64.779 63.200 -0.020 0.000 1.102 48 S HN 0.312 nan 8.310 nan 0.000 0.454 49 A N 2.575 125.376 122.820 -0.032 0.000 2.032 49 A HA -0.058 4.262 4.320 -0.000 0.000 0.221 49 A C 2.201 179.764 177.584 -0.035 0.000 1.165 49 A CA 2.536 54.553 52.037 -0.033 0.000 0.645 49 A CB -1.202 17.789 19.000 -0.014 0.000 0.807 49 A HN 1.674 nan 8.150 nan 0.000 0.453 50 S N -1.152 114.535 115.700 -0.021 0.000 2.515 50 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 50 S C 0.449 175.030 174.600 -0.032 0.000 0.987 50 S CA 0.653 58.852 58.200 -0.002 0.000 0.936 50 S CB -0.457 62.763 63.200 0.033 0.000 0.766 50 S HN 0.178 nan 8.310 nan 0.000 0.528 51 V N 3.412 123.258 119.914 -0.114 0.000 2.304 51 V HA 0.311 4.431 4.120 -0.000 0.000 0.269 51 V C 1.341 177.220 176.094 -0.359 0.000 1.036 51 V CA 0.112 62.248 62.300 -0.273 0.000 0.840 51 V CB 0.606 32.222 31.823 -0.346 0.000 1.036 51 V HN 0.655 nan 8.190 nan 0.000 0.466 52 T N 0.820 115.218 114.554 -0.260 0.000 3.065 52 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 52 T C 0.596 175.233 174.700 -0.106 0.000 1.099 52 T CA 0.090 62.112 62.100 -0.130 0.000 1.063 52 T CB -0.302 68.558 68.868 -0.013 0.000 0.948 52 T HN 0.530 nan 8.240 nan 0.000 0.506 53 Y N 1.316 121.620 120.300 0.007 0.000 2.289 53 Y HA 0.725 5.275 4.550 -0.000 0.000 0.332 53 Y C 0.611 176.503 175.900 -0.013 0.000 1.324 53 Y CA -1.991 56.103 58.100 -0.010 0.000 1.478 53 Y CB 0.029 38.480 38.460 -0.017 0.000 1.378 53 Y HN 0.111 nan 8.280 nan 0.000 0.558 54 A N 2.880 125.828 122.820 0.213 0.000 2.520 54 A HA 0.343 4.663 4.320 -0.000 0.000 0.245 54 A C -2.151 175.512 177.584 0.133 0.000 1.072 54 A CA -1.240 50.862 52.037 0.108 0.000 0.761 54 A CB -0.961 18.085 19.000 0.077 0.000 1.004 54 A HN 0.662 nan 8.150 nan 0.000 0.499 55 P HA 0.452 nan 4.420 nan 0.000 0.278 55 P C -0.167 177.162 177.300 0.047 0.000 1.266 55 P CA -0.240 62.883 63.100 0.040 0.000 0.807 55 P CB 1.024 32.720 31.700 -0.007 0.000 1.094 56 A N 1.276 124.123 122.820 0.044 0.000 2.313 56 A HA 0.536 4.856 4.320 -0.000 0.000 0.261 56 A C 0.478 178.069 177.584 0.011 0.000 1.090 56 A CA -0.094 51.958 52.037 0.026 0.000 0.807 56 A CB -0.292 18.721 19.000 0.022 0.000 1.055 56 A HN 0.646 nan 8.150 nan 0.000 0.492 57 S N -0.009 115.693 115.700 0.004 0.000 2.607 57 S HA 0.649 5.119 4.470 -0.000 0.000 0.303 57 S C -2.407 172.190 174.600 -0.004 0.000 1.086 57 S CA -1.304 56.896 58.200 -0.000 0.000 0.995 57 S CB 1.643 64.843 63.200 -0.001 0.000 1.084 57 S HN 0.320 nan 8.310 nan 0.000 0.507 58 P HA 0.017 nan 4.420 nan 0.000 0.218 58 P C 1.761 179.056 177.300 -0.008 0.000 1.148 58 P CA 2.153 65.249 63.100 -0.007 0.000 0.822 58 P CB -0.329 31.368 31.700 -0.006 0.000 0.784 59 E N 0.610 120.806 120.200 -0.007 0.000 2.085 59 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 59 E C 1.713 178.307 176.600 -0.010 0.000 0.994 59 E CA 1.832 58.228 56.400 -0.008 0.000 0.801 59 E CB -1.778 27.918 29.700 -0.006 0.000 0.743 59 E HN 0.292 nan 8.360 nan 0.000 0.453 60 D N -0.117 120.277 120.400 -0.010 0.000 2.116 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 60 D C 2.023 178.313 176.300 -0.017 0.000 0.998 60 D CA 1.582 55.574 54.000 -0.013 0.000 0.836 60 D CB -0.412 40.380 40.800 -0.012 0.000 0.951 60 D HN 0.378 nan 8.370 nan 0.000 0.449 61 L N 1.122 122.335 121.223 -0.017 0.000 2.093 61 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 61 L C 1.403 178.261 176.870 -0.019 0.000 1.085 61 L CA 1.696 56.523 54.840 -0.022 0.000 0.755 61 L CB -0.400 41.645 42.059 -0.024 0.000 0.904 61 L HN -0.169 nan 8.230 nan 0.000 0.435 62 D N -0.512 119.880 120.400 -0.014 0.000 2.144 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 62 D C 2.022 178.315 176.300 -0.011 0.000 0.984 62 D CA 1.243 55.236 54.000 -0.011 0.000 0.834 62 D CB 0.059 40.854 40.800 -0.008 0.000 0.955 62 D HN 0.430 nan 8.370 nan 0.000 0.465 63 E N 0.589 120.781 120.200 -0.013 0.000 2.051 63 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 63 E C 1.886 178.477 176.600 -0.015 0.000 0.991 63 E CA 1.653 58.045 56.400 -0.013 0.000 0.799 63 E CB -0.573 29.119 29.700 -0.014 0.000 0.748 63 E HN 0.085 nan 8.360 nan 0.000 0.449 64 T N 0.645 115.187 114.554 -0.020 0.000 2.665 64 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 64 T C 1.823 176.512 174.700 -0.019 0.000 1.035 64 T CA 2.001 64.087 62.100 -0.024 0.000 1.151 64 T CB -0.729 68.120 68.868 -0.031 0.000 0.862 64 T HN 0.390 nan 8.240 nan 0.000 0.438 65 A N 1.769 124.579 122.820 -0.016 0.000 1.883 65 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 65 A C 2.388 179.970 177.584 -0.003 0.000 1.186 65 A CA 1.727 53.759 52.037 -0.009 0.000 0.624 65 A CB -0.556 18.441 19.000 -0.005 0.000 0.822 65 A HN 0.460 nan 8.150 nan 0.000 0.444 66 R N -0.668 119.830 120.500 -0.004 0.000 2.096 66 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 66 R C 2.051 178.349 176.300 -0.003 0.000 1.127 66 R CA 1.359 57.458 56.100 -0.002 0.000 0.968 66 R CB -0.507 29.791 30.300 -0.003 0.000 0.861 66 R HN 0.521 nan 8.270 nan 0.000 0.440 67 L N 0.121 121.340 121.223 -0.007 0.000 2.083 67 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 67 L C 2.347 179.214 176.870 -0.006 0.000 1.083 67 L CA 0.873 55.709 54.840 -0.007 0.000 0.752 67 L CB -0.378 41.675 42.059 -0.011 0.000 0.899 67 L HN 0.025 nan 8.230 nan 0.000 0.433 68 V N -0.199 119.710 119.914 -0.007 0.000 2.358 68 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 68 V C 2.333 178.427 176.094 -0.001 0.000 1.047 68 V CA 1.701 63.996 62.300 -0.008 0.000 1.035 68 V CB -0.358 31.457 31.823 -0.014 0.000 0.658 68 V HN 0.432 nan 8.190 nan 0.000 0.452 69 E N -0.084 120.118 120.200 0.005 0.000 2.153 69 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 69 E C 1.835 178.440 176.600 0.008 0.000 0.988 69 E CA 1.385 57.791 56.400 0.011 0.000 0.811 69 E CB -0.152 29.556 29.700 0.014 0.000 0.746 69 E HN 0.589 nan 8.360 nan 0.000 0.466 70 D N 0.402 120.804 120.400 0.004 0.000 2.264 70 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 70 D C 1.563 177.865 176.300 0.004 0.000 0.966 70 D CA 0.692 54.694 54.000 0.004 0.000 0.864 70 D CB -0.031 40.770 40.800 0.002 0.000 0.933 70 D HN 0.115 nan 8.370 nan 0.000 0.499 71 Q N -0.437 119.364 119.800 0.002 0.000 2.482 71 Q HA 0.131 4.471 4.340 -0.000 0.000 0.209 71 Q C 1.326 177.328 176.000 0.004 0.000 0.961 71 Q CA 0.650 56.455 55.803 0.002 0.000 0.945 71 Q CB 0.486 29.224 28.738 -0.001 0.000 1.012 71 Q HN 0.365 nan 8.270 nan 0.000 0.515 72 G N 0.958 109.762 108.800 0.007 0.000 2.141 72 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 72 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 72 G C 0.096 175.005 174.900 0.014 0.000 0.984 72 G CA -0.148 44.959 45.100 0.011 0.000 0.660 72 G HN 0.085 nan 8.290 nan 0.000 0.525 73 R N -0.144 120.362 120.500 0.011 0.000 2.875 73 R HA 0.864 5.204 4.340 -0.000 0.000 0.251 73 R C 0.364 176.685 176.300 0.035 0.000 1.123 73 R CA -0.057 56.049 56.100 0.011 0.000 1.064 73 R CB 0.354 30.642 30.300 -0.020 0.000 1.205 73 R HN 0.626 nan 8.270 nan 0.000 0.503 74 K N 0.177 120.616 120.400 0.065 0.000 2.118 74 K HA 0.775 5.095 4.320 -0.000 0.000 0.267 74 K C -0.538 176.134 176.600 0.119 0.000 0.991 74 K CA -0.291 56.084 56.287 0.146 0.000 0.916 74 K CB 1.362 34.063 32.500 0.335 0.000 1.041 74 K HN 0.732 nan 8.250 nan 0.000 0.455 75 A N 1.673 124.572 122.820 0.132 0.000 2.335 75 A HA 0.639 4.959 4.320 -0.000 0.000 0.304 75 A C -1.192 176.472 177.584 0.134 0.000 1.118 75 A CA -0.555 51.538 52.037 0.093 0.000 0.757 75 A CB 0.877 19.895 19.000 0.031 0.000 1.188 75 A HN 1.103 nan 8.150 nan 0.000 0.460 76 L N 3.760 125.087 121.223 0.174 0.000 2.276 76 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 76 L C 0.304 177.195 176.870 0.035 0.000 1.024 76 L CA 0.355 55.270 54.840 0.124 0.000 0.826 76 L CB 1.121 43.302 42.059 0.203 0.000 1.211 76 L HN 0.764 nan 8.230 nan 0.000 0.422 77 T N 2.542 117.099 114.554 0.005 0.000 2.932 77 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 77 T C -0.392 174.292 174.700 -0.026 0.000 1.039 77 T CA -0.874 61.208 62.100 -0.031 0.000 1.024 77 T CB 1.847 70.696 68.868 -0.032 0.000 1.090 77 T HN 0.757 nan 8.240 nan 0.000 0.496 78 R N 1.115 121.590 120.500 -0.042 0.000 2.604 78 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 78 R C -1.807 174.477 176.300 -0.026 0.000 1.052 78 R CA -0.747 55.339 56.100 -0.025 0.000 0.902 78 R CB 2.153 32.445 30.300 -0.013 0.000 1.233 78 R HN 0.623 nan 8.270 nan 0.000 0.455 79 V N 6.169 126.074 119.914 -0.014 0.000 2.405 79 V HA 0.293 4.413 4.120 -0.000 0.000 0.264 79 V C -0.324 175.768 176.094 -0.003 0.000 1.048 79 V CA -0.085 62.209 62.300 -0.010 0.000 0.966 79 V CB 0.230 32.049 31.823 -0.006 0.000 1.015 79 V HN 0.557 nan 8.190 nan 0.000 0.477 80 L N 2.320 123.542 121.223 -0.001 0.000 2.568 80 L HA 0.800 5.139 4.340 -0.000 0.000 0.257 80 L C -0.971 175.907 176.870 0.013 0.000 1.024 80 L CA -0.779 54.067 54.840 0.010 0.000 0.854 80 L CB 1.889 43.959 42.059 0.019 0.000 1.460 80 L HN 0.292 nan 8.230 nan 0.000 0.409 81 D N 0.296 120.707 120.400 0.018 0.000 2.232 81 D HA 0.330 4.970 4.640 -0.000 0.000 0.242 81 D C 1.091 177.408 176.300 0.028 0.000 1.093 81 D CA -0.127 53.886 54.000 0.021 0.000 0.845 81 D CB 2.245 43.056 40.800 0.019 0.000 1.124 81 D HN 0.702 nan 8.370 nan 0.000 0.467 82 V N 2.817 122.751 119.914 0.034 0.000 3.186 82 V HA -0.088 4.032 4.120 -0.000 0.000 0.270 82 V C 1.601 177.714 176.094 0.030 0.000 1.149 82 V CA 1.084 63.407 62.300 0.038 0.000 1.160 82 V CB -0.694 31.157 31.823 0.047 0.000 0.758 82 V HN 0.426 nan 8.190 nan 0.000 0.516 83 R N 0.669 121.189 120.500 0.033 0.000 2.310 83 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 83 R C 0.551 176.871 176.300 0.033 0.000 0.933 83 R CA 0.510 56.635 56.100 0.042 0.000 1.054 83 R CB -0.088 30.239 30.300 0.045 0.000 0.985 83 R HN 0.492 nan 8.270 nan 0.000 0.489 84 D N 0.738 121.151 120.400 0.022 0.000 2.456 84 D HA 0.003 4.643 4.640 -0.000 0.000 0.219 84 D C 0.040 176.340 176.300 -0.000 0.000 1.126 84 D CA -0.175 53.834 54.000 0.015 0.000 0.890 84 D CB 0.984 41.794 40.800 0.016 0.000 1.025 84 D HN -0.079 nan 8.370 nan 0.000 0.511 85 D N 2.555 122.948 120.400 -0.012 0.000 2.104 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 85 D C 1.889 178.166 176.300 -0.038 0.000 0.994 85 D CA 1.632 55.604 54.000 -0.047 0.000 0.830 85 D CB 0.381 41.148 40.800 -0.054 0.000 0.959 85 D HN 0.467 nan 8.370 nan 0.000 0.452 86 A N 0.337 123.146 122.820 -0.018 0.000 1.933 86 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 86 A C 2.289 179.871 177.584 -0.004 0.000 1.175 86 A CA 2.071 54.100 52.037 -0.013 0.000 0.628 86 A CB -0.951 18.046 19.000 -0.004 0.000 0.814 86 A HN 0.312 nan 8.150 nan 0.000 0.444 87 A N -0.305 122.518 122.820 0.004 0.000 1.898 87 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 87 A C 2.178 179.782 177.584 0.033 0.000 1.181 87 A CA 1.432 53.479 52.037 0.018 0.000 0.620 87 A CB -0.587 18.425 19.000 0.020 0.000 0.819 87 A HN 0.464 nan 8.150 nan 0.000 0.442 88 L N -0.924 120.315 121.223 0.027 0.000 2.012 88 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 88 L C 2.927 179.805 176.870 0.013 0.000 1.073 88 L CA 1.634 56.502 54.840 0.046 0.000 0.748 88 L CB -0.473 41.581 42.059 -0.008 0.000 0.891 88 L HN 0.366 nan 8.230 nan 0.000 0.431 89 R N -0.330 120.152 120.500 -0.030 0.000 2.081 89 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 89 R C 2.208 178.501 176.300 -0.012 0.000 1.131 89 R CA 1.619 57.692 56.100 -0.046 0.000 0.960 89 R CB -0.361 29.906 30.300 -0.055 0.000 0.856 89 R HN 0.444 nan 8.270 nan 0.000 0.436 90 E N 0.835 121.038 120.200 0.006 0.000 2.072 90 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 90 E C 1.939 178.564 176.600 0.042 0.000 0.985 90 E CA 0.808 57.217 56.400 0.016 0.000 0.801 90 E CB 0.059 29.767 29.700 0.013 0.000 0.750 90 E HN 0.105 nan 8.360 nan 0.000 0.452 91 L N 0.454 121.723 121.223 0.077 0.000 2.056 91 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 91 L C 2.223 179.207 176.870 0.190 0.000 1.078 91 L CA 1.216 56.136 54.840 0.134 0.000 0.749 91 L CB -0.382 41.784 42.059 0.179 0.000 0.901 91 L HN 0.021 nan 8.230 nan 0.000 0.433 92 V N 0.043 120.050 119.914 0.155 0.000 2.343 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 92 V C 2.793 178.919 176.094 0.054 0.000 1.051 92 V CA 1.606 63.955 62.300 0.082 0.000 1.036 92 V CB -1.316 30.441 31.823 -0.110 0.000 0.654 92 V HN 0.599 nan 8.190 nan 0.000 0.451 93 A N 0.011 122.846 122.820 0.024 0.000 1.877 93 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 93 A C 1.996 179.591 177.584 0.019 0.000 1.186 93 A CA 2.106 54.149 52.037 0.010 0.000 0.620 93 A CB -0.676 18.321 19.000 -0.004 0.000 0.822 93 A HN 0.543 nan 8.150 nan 0.000 0.443 94 D N -0.328 120.088 120.400 0.028 0.000 2.117 94 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 94 D C 2.072 178.379 176.300 0.011 0.000 0.987 94 D CA 1.456 55.461 54.000 0.009 0.000 0.829 94 D CB -0.790 40.017 40.800 0.013 0.000 0.961 94 D HN 0.442 nan 8.370 nan 0.000 0.460 95 G N 0.552 109.408 108.800 0.093 0.000 2.418 95 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 95 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 95 G C 1.530 176.533 174.900 0.171 0.000 1.158 95 G CA 0.585 45.800 45.100 0.191 0.000 0.771 95 G HN 0.108 nan 8.290 nan 0.000 0.545 96 M N 0.420 120.083 119.600 0.104 0.000 2.200 96 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 96 M C 2.230 178.546 176.300 0.027 0.000 1.066 96 M CA 0.968 56.314 55.300 0.077 0.000 1.127 96 M CB -1.036 31.586 32.600 0.037 0.000 1.379 96 M HN 0.481 nan 8.290 nan 0.000 0.420 97 E N 0.212 120.406 120.200 -0.011 0.000 2.085 97 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 97 E C 2.064 178.601 176.600 -0.105 0.000 0.994 97 E CA 1.605 57.977 56.400 -0.047 0.000 0.801 97 E CB 0.002 29.673 29.700 -0.049 0.000 0.743 97 E HN 0.613 nan 8.360 nan 0.000 0.453 98 Q N -1.253 118.425 119.800 -0.203 0.000 2.096 98 Q HA -0.097 4.243 4.340 -0.000 0.000 0.197 98 Q C 1.281 176.990 176.000 -0.484 0.000 0.964 98 Q CA 1.342 56.873 55.803 -0.452 0.000 0.838 98 Q CB 0.106 28.384 28.738 -0.767 0.000 0.906 98 Q HN 0.306 nan 8.270 nan 0.000 0.444 99 F N -1.701 118.256 119.950 0.012 0.000 2.694 99 F HA 0.384 4.911 4.527 -0.000 0.000 0.292 99 F C 1.493 177.297 175.800 0.007 0.000 1.121 99 F CA 0.523 58.529 58.000 0.011 0.000 1.352 99 F CB 0.655 39.666 39.000 0.018 0.000 1.107 99 F HN 0.212 nan 8.300 nan 0.000 0.597 100 G N 1.445 110.336 108.800 0.152 0.000 2.168 100 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 100 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 100 G C 0.312 175.259 174.900 0.079 0.000 0.977 100 G CA 0.452 45.603 45.100 0.086 0.000 0.659 100 G HN 0.588 nan 8.290 nan 0.000 0.533 101 R N -2.246 118.316 120.500 0.105 0.000 2.712 101 R HA 0.789 5.129 4.340 -0.000 0.000 0.272 101 R C -2.141 174.192 176.300 0.055 0.000 1.032 101 R CA -1.270 54.866 56.100 0.059 0.000 0.874 101 R CB 1.078 31.404 30.300 0.043 0.000 1.256 101 R HN 0.732 nan 8.270 nan 0.000 0.468 102 L N 1.707 122.940 121.223 0.017 0.000 2.541 102 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 102 L C -1.043 175.816 176.870 -0.018 0.000 0.966 102 L CA -0.081 54.762 54.840 0.004 0.000 0.871 102 L CB 2.023 44.074 42.059 -0.014 0.000 1.232 102 L HN 0.883 nan 8.230 nan 0.000 0.408 103 D N 3.003 123.390 120.400 -0.022 0.000 2.422 103 D HA 0.228 4.868 4.640 -0.000 0.000 0.218 103 D C -0.250 176.028 176.300 -0.036 0.000 1.047 103 D CA 0.708 54.690 54.000 -0.031 0.000 0.885 103 D CB 1.603 42.382 40.800 -0.035 0.000 1.035 103 D HN 0.237 nan 8.370 nan 0.000 0.502 104 V N 1.576 121.475 119.914 -0.025 0.000 2.733 104 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 104 V C -0.443 175.659 176.094 0.013 0.000 1.084 104 V CA -0.820 61.466 62.300 -0.023 0.000 0.905 104 V CB 2.960 34.764 31.823 -0.032 0.000 1.010 104 V HN -0.252 nan 8.190 nan 0.000 0.424 105 V N 4.773 124.689 119.914 0.004 0.000 2.487 105 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 105 V C -0.490 175.622 176.094 0.031 0.000 1.028 105 V CA -0.593 61.737 62.300 0.051 0.000 0.860 105 V CB 2.175 33.993 31.823 -0.009 0.000 0.991 105 V HN 0.618 nan 8.190 nan 0.000 0.427 106 V N 4.342 124.296 119.914 0.066 0.000 2.304 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 106 V C 0.466 176.599 176.094 0.064 0.000 1.018 106 V CA -0.571 61.739 62.300 0.017 0.000 0.814 106 V CB 1.490 33.300 31.823 -0.022 0.000 1.021 106 V HN 0.945 nan 8.190 nan 0.000 0.440 107 A N 3.617 126.461 122.820 0.040 0.000 2.506 107 A HA 0.439 4.759 4.320 -0.000 0.000 0.320 107 A C 0.758 178.366 177.584 0.039 0.000 1.424 107 A CA -0.149 51.920 52.037 0.054 0.000 1.044 107 A CB -0.323 18.695 19.000 0.030 0.000 1.140 107 A HN 0.873 nan 8.150 nan 0.000 0.538 108 N N 2.207 120.943 118.700 0.061 0.000 2.382 108 N HA 0.190 4.930 4.740 -0.000 0.000 0.200 108 N C 0.782 176.324 175.510 0.054 0.000 1.122 108 N CA 0.631 53.722 53.050 0.069 0.000 0.870 108 N CB 0.174 38.739 38.487 0.130 0.000 1.176 108 N HN 0.624 nan 8.380 nan 0.000 0.474 109 A N 0.019 122.868 122.820 0.048 0.000 2.587 109 A HA 0.487 4.807 4.320 -0.000 0.000 0.235 109 A C 0.630 178.241 177.584 0.044 0.000 1.044 109 A CA 0.846 52.909 52.037 0.044 0.000 0.754 109 A CB -0.591 18.434 19.000 0.041 0.000 0.968 109 A HN 0.471 nan 8.150 nan 0.000 0.509 110 G N -0.358 108.478 108.800 0.060 0.000 2.601 110 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 110 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 110 G C -0.953 174.020 174.900 0.122 0.000 1.456 110 G CA 0.152 45.298 45.100 0.076 0.000 0.804 110 G HN 2.095 nan 8.290 nan 0.000 0.499 111 V N -1.869 118.131 119.914 0.144 0.000 3.078 111 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 111 V C -1.242 174.954 176.094 0.170 0.000 1.138 111 V CA -1.169 61.238 62.300 0.180 0.000 1.007 111 V CB 1.724 33.600 31.823 0.089 0.000 1.045 111 V HN 1.372 nan 8.190 nan 0.000 0.432 112 L N 2.655 123.954 121.223 0.127 0.000 2.401 112 L HA 1.012 5.352 4.340 -0.000 0.000 0.266 112 L C -0.193 176.614 176.870 -0.106 0.000 0.991 112 L CA 0.515 55.240 54.840 -0.193 0.000 0.818 112 L CB 2.177 43.956 42.059 -0.465 0.000 1.321 112 L HN 1.415 nan 8.230 nan 0.000 0.413 113 S N 1.379 116.908 115.700 -0.284 0.000 2.656 113 S HA 0.792 5.262 4.470 -0.000 0.000 0.273 113 S C -1.918 172.581 174.600 -0.168 0.000 1.168 113 S CA -0.779 57.392 58.200 -0.049 0.000 0.817 113 S CB 0.910 64.195 63.200 0.141 0.000 1.146 113 S HN 0.587 nan 8.310 nan 0.000 0.475 114 W N -0.497 120.905 121.300 0.170 0.000 2.915 114 W HA 0.752 5.412 4.660 -0.000 0.000 0.337 114 W C 0.134 176.700 176.519 0.079 0.000 1.102 114 W CA -0.014 57.418 57.345 0.146 0.000 1.224 114 W CB 2.532 32.018 29.460 0.043 0.000 1.416 114 W HN 1.284 nan 8.180 nan 0.000 0.503 115 G N 1.923 110.895 108.800 0.287 0.000 2.443 115 G HA2 0.318 4.278 3.960 -0.000 0.000 0.303 115 G HA3 0.318 4.278 3.960 -0.000 0.000 0.303 115 G C -1.301 173.609 174.900 0.017 0.000 1.613 115 G CA -1.407 43.747 45.100 0.090 0.000 0.879 115 G HN 0.391 nan 8.290 nan 0.000 0.632 116 R N 1.050 121.487 120.500 -0.105 0.000 2.734 116 R HA 0.230 4.570 4.340 -0.000 0.000 0.266 116 R C 1.546 177.655 176.300 -0.318 0.000 1.044 116 R CA -0.368 55.558 56.100 -0.289 0.000 1.128 116 R CB 0.992 30.830 30.300 -0.770 0.000 1.010 116 R HN 0.286 nan 8.270 nan 0.000 0.461 117 V N 1.421 121.269 119.914 -0.111 0.000 2.282 117 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 117 V C 1.771 177.917 176.094 0.086 0.000 1.057 117 V CA 2.262 64.617 62.300 0.090 0.000 1.032 117 V CB -0.491 31.486 31.823 0.257 0.000 0.645 117 V HN 0.979 nan 8.190 nan 0.000 0.447 118 W N 0.319 121.629 121.300 0.017 0.000 3.180 118 W HA 0.191 4.851 4.660 0.000 0.000 0.254 118 W C 1.467 177.990 176.519 0.006 0.000 1.318 118 W CA 0.275 57.618 57.345 -0.003 0.000 1.608 118 W CB -0.336 29.125 29.460 0.002 0.000 1.124 118 W HN 0.210 nan 8.180 nan 0.000 0.694 119 E N 0.890 120.861 120.200 -0.383 0.000 2.511 119 E HA 0.149 4.499 4.350 -0.000 0.000 0.209 119 E C 0.612 177.127 176.600 -0.141 0.000 0.986 119 E CA -0.317 55.918 56.400 -0.275 0.000 0.974 119 E CB 0.211 29.673 29.700 -0.396 0.000 1.030 119 E HN 0.185 nan 8.360 nan 0.000 0.490 120 L N 2.603 123.751 121.223 -0.126 0.000 2.490 120 L HA 0.030 4.370 4.340 -0.000 0.000 0.274 120 L C 0.965 177.818 176.870 -0.029 0.000 1.201 120 L CA 0.106 54.891 54.840 -0.091 0.000 0.869 120 L CB 0.152 42.151 42.059 -0.099 0.000 1.123 120 L HN 0.115 nan 8.230 nan 0.000 0.484 121 T N -2.240 112.314 114.554 -0.000 0.000 2.874 121 T HA 0.135 4.485 4.350 -0.000 0.000 0.281 121 T C 0.739 175.487 174.700 0.079 0.000 0.994 121 T CA -0.902 61.215 62.100 0.029 0.000 1.015 121 T CB 1.321 70.207 68.868 0.030 0.000 1.028 121 T HN 0.491 nan 8.240 nan 0.000 0.523 122 D N 0.235 120.677 120.400 0.070 0.000 2.133 122 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 122 D C 1.872 178.266 176.300 0.156 0.000 0.997 122 D CA 1.564 55.630 54.000 0.110 0.000 0.840 122 D CB -0.233 40.608 40.800 0.067 0.000 0.947 122 D HN 0.860 nan 8.370 nan 0.000 0.452 123 E N 0.735 120.999 120.200 0.106 0.000 2.072 123 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 123 E C 1.979 178.650 176.600 0.118 0.000 0.985 123 E CA 1.179 57.637 56.400 0.096 0.000 0.801 123 E CB -0.079 29.657 29.700 0.060 0.000 0.750 123 E HN 0.288 nan 8.360 nan 0.000 0.452 124 Q N -0.589 119.285 119.800 0.124 0.000 2.020 124 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 124 Q C 1.928 178.083 176.000 0.258 0.000 0.982 124 Q CA 1.600 57.494 55.803 0.152 0.000 0.838 124 Q CB -0.514 28.263 28.738 0.065 0.000 0.899 124 Q HN 0.505 nan 8.270 nan 0.000 0.423 125 W N 1.931 123.275 121.300 0.074 0.000 2.353 125 W HA -0.224 4.436 4.660 0.000 0.000 0.319 125 W C 1.061 177.648 176.519 0.112 0.000 1.207 125 W CA 1.751 59.166 57.345 0.117 0.000 1.291 125 W CB -0.268 29.216 29.460 0.041 0.000 1.159 125 W HN 0.196 nan 8.180 nan 0.000 0.478 126 D N -0.117 120.446 120.400 0.270 0.000 2.144 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 126 D C 2.272 178.591 176.300 0.031 0.000 0.984 126 D CA 2.770 56.863 54.000 0.155 0.000 0.834 126 D CB -0.669 40.238 40.800 0.179 0.000 0.955 126 D HN 0.298 nan 8.370 nan 0.000 0.465 127 T N -1.504 113.077 114.554 0.044 0.000 2.777 127 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 127 T C 2.224 176.905 174.700 -0.032 0.000 1.040 127 T CA 0.890 62.999 62.100 0.015 0.000 1.141 127 T CB -0.714 68.171 68.868 0.029 0.000 0.868 127 T HN -0.034 nan 8.240 nan 0.000 0.444 128 V N 1.590 121.466 119.914 -0.063 0.000 2.307 128 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 128 V C 2.777 178.734 176.094 -0.228 0.000 1.045 128 V CA 1.113 63.327 62.300 -0.144 0.000 1.024 128 V CB -0.578 31.108 31.823 -0.228 0.000 0.651 128 V HN 0.420 nan 8.190 nan 0.000 0.449 129 I N 1.052 121.406 120.570 -0.361 0.000 2.179 129 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 129 I C 2.620 178.649 176.117 -0.147 0.000 1.088 129 I CA 2.059 63.149 61.300 -0.350 0.000 1.357 129 I CB -1.914 35.768 38.000 -0.531 0.000 1.051 129 I HN 0.380 nan 8.210 nan 0.000 0.409 130 G N 0.395 109.143 108.800 -0.086 0.000 2.402 130 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 130 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 130 G C 1.845 176.748 174.900 0.006 0.000 1.162 130 G CA 0.861 45.956 45.100 -0.008 0.000 0.777 130 G HN 0.263 nan 8.290 nan 0.000 0.539 131 V N 1.389 121.295 119.914 -0.013 0.000 2.255 131 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 131 V C 2.619 178.711 176.094 -0.003 0.000 1.038 131 V CA 1.893 64.196 62.300 0.004 0.000 1.008 131 V CB -0.486 31.341 31.823 0.007 0.000 0.645 131 V HN 0.268 nan 8.190 nan 0.000 0.449 132 N N -0.120 118.555 118.700 -0.041 0.000 2.171 132 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 132 N C 1.470 176.949 175.510 -0.052 0.000 1.021 132 N CA 1.176 54.188 53.050 -0.064 0.000 0.854 132 N CB -0.287 38.113 38.487 -0.146 0.000 0.994 132 N HN 0.351 nan 8.380 nan 0.000 0.426 133 L N 0.205 121.395 121.223 -0.055 0.000 2.276 133 L HA 0.166 4.506 4.340 -0.000 0.000 0.194 133 L C 1.907 178.819 176.870 0.071 0.000 1.099 133 L CA 1.570 56.398 54.840 -0.020 0.000 0.800 133 L CB -1.140 40.879 42.059 -0.067 0.000 0.994 133 L HN -0.010 nan 8.230 nan 0.000 0.475 134 T N -0.167 114.434 114.554 0.078 0.000 2.746 134 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 134 T C 1.656 176.504 174.700 0.247 0.000 1.039 134 T CA 1.345 63.568 62.100 0.205 0.000 1.142 134 T CB -0.918 68.043 68.868 0.155 0.000 0.866 134 T HN 0.568 nan 8.240 nan 0.000 0.444 135 G N 0.967 109.841 108.800 0.123 0.000 2.418 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 135 G C 1.721 176.662 174.900 0.068 0.000 1.158 135 G CA 1.425 46.574 45.100 0.081 0.000 0.771 135 G HN 0.446 nan 8.290 nan 0.000 0.545 136 T N -0.150 114.450 114.554 0.078 0.000 2.746 136 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 136 T C 1.823 176.573 174.700 0.084 0.000 1.039 136 T CA 1.318 63.456 62.100 0.063 0.000 1.142 136 T CB -0.268 68.629 68.868 0.048 0.000 0.866 136 T HN 0.551 nan 8.240 nan 0.000 0.444 137 W N 2.598 123.883 121.300 -0.025 0.000 2.335 137 W HA -0.127 4.533 4.660 0.000 0.000 0.311 137 W C 2.237 178.739 176.519 -0.028 0.000 1.213 137 W CA 0.973 58.302 57.345 -0.027 0.000 1.274 137 W CB -0.338 29.110 29.460 -0.021 0.000 1.148 137 W HN 0.053 nan 8.180 nan 0.000 0.498 138 R N -0.528 119.788 120.500 -0.307 0.000 2.096 138 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 138 R C 2.138 178.216 176.300 -0.370 0.000 1.127 138 R CA 2.091 57.865 56.100 -0.543 0.000 0.968 138 R CB -1.016 29.139 30.300 -0.242 0.000 0.861 138 R HN 0.185 nan 8.270 nan 0.000 0.440 139 T N 1.728 116.166 114.554 -0.193 0.000 2.708 139 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 139 T C 1.929 176.489 174.700 -0.233 0.000 1.037 139 T CA 1.102 63.114 62.100 -0.147 0.000 1.146 139 T CB -0.152 68.707 68.868 -0.015 0.000 0.865 139 T HN 0.127 nan 8.240 nan 0.000 0.435 140 L N 0.457 121.556 121.223 -0.207 0.000 2.027 140 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 140 L C 2.852 179.560 176.870 -0.271 0.000 1.074 140 L CA 1.349 56.072 54.840 -0.194 0.000 0.745 140 L CB -0.520 41.485 42.059 -0.091 0.000 0.898 140 L HN 0.143 nan 8.230 nan 0.000 0.433 141 R N 0.483 120.733 120.500 -0.418 0.000 2.096 141 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 141 R C 2.238 178.338 176.300 -0.334 0.000 1.127 141 R CA 1.408 57.254 56.100 -0.424 0.000 0.968 141 R CB -0.184 29.688 30.300 -0.713 0.000 0.861 141 R HN 0.348 nan 8.270 nan 0.000 0.440 142 A N -0.260 122.351 122.820 -0.347 0.000 1.968 142 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 142 A C 2.047 179.441 177.584 -0.317 0.000 1.169 142 A CA 1.684 53.544 52.037 -0.296 0.000 0.638 142 A CB -0.388 18.445 19.000 -0.277 0.000 0.812 142 A HN 0.622 nan 8.150 nan 0.000 0.446 143 T N -4.278 110.056 114.554 -0.367 0.000 3.034 143 T HA 0.073 4.423 4.350 -0.000 0.000 0.248 143 T C 1.661 176.205 174.700 -0.260 0.000 1.040 143 T CA 0.864 62.731 62.100 -0.390 0.000 1.107 143 T CB -0.417 68.140 68.868 -0.520 0.000 0.932 143 T HN -0.022 nan 8.240 nan 0.000 0.474 144 V N 3.195 122.973 119.914 -0.226 0.000 2.287 144 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 144 V C -0.278 175.697 176.094 -0.198 0.000 1.053 144 V CA 2.059 64.244 62.300 -0.192 0.000 1.027 144 V CB -1.336 30.383 31.823 -0.173 0.000 0.646 144 V HN 0.394 nan 8.190 nan 0.000 0.447 145 P HA -0.115 nan 4.420 nan 0.000 0.217 145 P C 1.645 178.862 177.300 -0.140 0.000 1.150 145 P CA 1.795 64.793 63.100 -0.170 0.000 0.832 145 P CB -0.142 31.473 31.700 -0.141 0.000 0.787 146 A N -0.638 122.101 122.820 -0.134 0.000 1.902 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 146 A C 2.260 179.792 177.584 -0.087 0.000 1.181 146 A CA 1.838 53.815 52.037 -0.099 0.000 0.623 146 A CB -1.484 17.456 19.000 -0.100 0.000 0.818 146 A HN 0.150 nan 8.150 nan 0.000 0.443 147 M N -0.580 118.955 119.600 -0.109 0.000 2.175 147 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 147 M C 1.865 178.117 176.300 -0.080 0.000 1.063 147 M CA 1.668 56.915 55.300 -0.087 0.000 1.119 147 M CB -0.291 32.251 32.600 -0.097 0.000 1.377 147 M HN 0.432 nan 8.290 nan 0.000 0.415 148 I N 0.702 121.196 120.570 -0.127 0.000 2.179 148 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 148 I C 2.914 178.999 176.117 -0.054 0.000 1.088 148 I CA 1.795 63.018 61.300 -0.129 0.000 1.357 148 I CB -1.052 36.766 38.000 -0.303 0.000 1.051 148 I HN 0.469 nan 8.210 nan 0.000 0.409 149 E N 1.242 121.406 120.200 -0.061 0.000 2.077 149 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 149 E C 2.303 178.895 176.600 -0.013 0.000 0.989 149 E CA 1.450 57.832 56.400 -0.031 0.000 0.800 149 E CB -0.926 28.752 29.700 -0.037 0.000 0.746 149 E HN 0.604 nan 8.360 nan 0.000 0.452 150 A N -0.539 122.271 122.820 -0.017 0.000 1.978 150 A HA 0.292 4.612 4.320 -0.000 0.000 0.220 150 A C 2.643 180.229 177.584 0.004 0.000 1.170 150 A CA 1.977 54.012 52.037 -0.004 0.000 0.636 150 A CB -0.757 18.241 19.000 -0.004 0.000 0.810 150 A HN 1.730 nan 8.150 nan 0.000 0.448 151 G N -1.257 107.547 108.800 0.007 0.000 2.153 151 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 151 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 151 G C 0.321 175.230 174.900 0.016 0.000 0.994 151 G CA 0.513 45.626 45.100 0.020 0.000 0.698 151 G HN 0.547 nan 8.290 nan 0.000 0.521 152 N N 0.776 119.481 118.700 0.008 0.000 2.203 152 N HA 0.375 5.115 4.740 -0.000 0.000 0.207 152 N C 1.536 177.046 175.510 -0.000 0.000 1.130 152 N CA 1.202 54.254 53.050 0.003 0.000 0.861 152 N CB 0.593 39.078 38.487 -0.002 0.000 1.005 152 N HN 1.500 nan 8.380 nan 0.000 0.507 153 G N 0.175 108.981 108.800 0.009 0.000 2.601 153 G HA2 0.074 4.034 3.960 -0.000 0.000 0.252 153 G HA3 0.074 4.034 3.960 -0.000 0.000 0.252 153 G C 0.027 174.920 174.900 -0.012 0.000 1.294 153 G CA -0.263 44.842 45.100 0.009 0.000 0.912 153 G HN 0.719 nan 8.290 nan 0.000 0.574 154 G N -2.642 106.145 108.800 -0.022 0.000 2.327 154 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 154 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 154 G C -0.716 174.155 174.900 -0.049 0.000 1.290 154 G CA 0.884 45.961 45.100 -0.038 0.000 0.857 154 G HN 2.213 nan 8.290 nan 0.000 0.520 155 S N -0.729 114.937 115.700 -0.058 0.000 2.619 155 S HA 0.712 5.182 4.470 -0.000 0.000 0.280 155 S C -0.864 173.699 174.600 -0.061 0.000 1.150 155 S CA -0.629 57.529 58.200 -0.070 0.000 0.978 155 S CB 0.671 63.813 63.200 -0.097 0.000 1.041 155 S HN 0.656 nan 8.310 nan 0.000 0.485 156 I N 4.320 124.857 120.570 -0.055 0.000 2.378 156 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 156 I C -0.771 175.316 176.117 -0.049 0.000 0.992 156 I CA -0.944 60.328 61.300 -0.048 0.000 1.154 156 I CB 2.037 40.012 38.000 -0.043 0.000 1.315 156 I HN 0.299 nan 8.210 nan 0.000 0.448 157 V N 7.183 127.065 119.914 -0.053 0.000 2.357 157 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 157 V C -0.042 176.019 176.094 -0.055 0.000 1.018 157 V CA -0.686 61.575 62.300 -0.064 0.000 0.841 157 V CB 1.846 33.609 31.823 -0.100 0.000 0.991 157 V HN 0.383 nan 8.190 nan 0.000 0.437 158 V N 5.840 125.721 119.914 -0.055 0.000 2.394 158 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 158 V C 0.096 176.131 176.094 -0.098 0.000 1.031 158 V CA -0.574 61.692 62.300 -0.056 0.000 0.881 158 V CB 1.894 33.692 31.823 -0.043 0.000 0.982 158 V HN 0.618 nan 8.190 nan 0.000 0.451 159 V N 5.028 124.896 119.914 -0.078 0.000 2.339 159 V HA 0.251 4.371 4.120 -0.000 0.000 0.261 159 V C 0.720 176.732 176.094 -0.137 0.000 1.058 159 V CA 0.496 62.740 62.300 -0.092 0.000 0.897 159 V CB 0.687 32.507 31.823 -0.005 0.000 1.052 159 V HN 1.000 nan 8.190 nan 0.000 0.480 160 S N 3.854 119.392 115.700 -0.271 0.000 3.161 160 S HA 0.671 5.141 4.470 -0.000 0.000 0.214 160 S C 0.365 174.862 174.600 -0.172 0.000 1.105 160 S CA 0.386 58.421 58.200 -0.275 0.000 1.369 160 S CB 1.352 64.298 63.200 -0.424 0.000 0.959 160 S HN 0.836 nan 8.310 nan 0.000 0.572 161 S N -1.172 114.491 115.700 -0.061 0.000 2.587 161 S HA 0.347 4.817 4.470 -0.000 0.000 0.269 161 S C 0.793 175.555 174.600 0.270 0.000 1.154 161 S CA 0.317 58.593 58.200 0.126 0.000 0.824 161 S CB 0.700 64.002 63.200 0.169 0.000 1.118 161 S HN 0.996 nan 8.310 nan 0.000 0.462 162 S N 2.044 117.912 115.700 0.280 0.000 2.392 162 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 162 S C 1.896 176.588 174.600 0.154 0.000 1.041 162 S CA 1.540 59.860 58.200 0.200 0.000 1.026 162 S CB -1.048 62.247 63.200 0.159 0.000 0.845 162 S HN 1.429 nan 8.310 nan 0.000 0.465 163 A N 1.136 124.092 122.820 0.226 0.000 2.209 163 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 163 A C 2.056 179.755 177.584 0.190 0.000 1.158 163 A CA 0.891 53.062 52.037 0.222 0.000 0.742 163 A CB -1.119 18.077 19.000 0.326 0.000 0.790 163 A HN 0.674 nan 8.150 nan 0.000 0.472 164 G N -1.175 107.666 108.800 0.069 0.000 2.985 164 G HA2 0.256 4.216 3.960 -0.000 0.000 0.209 164 G HA3 0.256 4.216 3.960 -0.000 0.000 0.209 164 G C 1.152 175.675 174.900 -0.629 0.000 1.165 164 G CA 0.487 45.495 45.100 -0.154 0.000 0.776 164 G HN 0.437 nan 8.290 nan 0.000 0.541 165 L N -1.462 119.541 121.223 -0.366 0.000 2.547 165 L HA 0.399 4.739 4.340 -0.000 0.000 0.218 165 L C 0.893 177.681 176.870 -0.137 0.000 1.048 165 L CA 0.257 54.877 54.840 -0.367 0.000 0.859 165 L CB 0.534 42.396 42.059 -0.328 0.000 1.128 165 L HN -0.059 nan 8.230 nan 0.000 0.483 166 K N 1.515 121.918 120.400 0.005 0.000 2.604 166 K HA 0.541 4.861 4.320 -0.000 0.000 0.247 166 K C -0.757 175.937 176.600 0.157 0.000 0.956 166 K CA -0.434 55.902 56.287 0.081 0.000 0.896 166 K CB 1.756 34.252 32.500 -0.006 0.000 1.131 166 K HN 0.008 nan 8.250 nan 0.000 0.440 167 A N 2.573 125.527 122.820 0.224 0.000 2.483 167 A HA 0.242 4.562 4.320 -0.000 0.000 0.238 167 A C 0.173 177.790 177.584 0.055 0.000 1.070 167 A CA 0.135 52.254 52.037 0.138 0.000 0.770 167 A CB 0.104 19.085 19.000 -0.032 0.000 1.008 167 A HN 0.765 nan 8.150 nan 0.000 0.497 168 T N 0.585 115.185 114.554 0.077 0.000 2.912 168 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 168 T C -2.871 171.873 174.700 0.074 0.000 1.030 168 T CA -1.935 60.188 62.100 0.038 0.000 1.020 168 T CB 1.665 70.587 68.868 0.090 0.000 1.056 168 T HN 0.511 nan 8.240 nan 0.000 0.480 169 P HA 0.420 nan 4.420 nan 0.000 0.277 169 P C 0.969 178.315 177.300 0.077 0.000 1.240 169 P CA 0.365 63.292 63.100 -0.287 0.000 0.798 169 P CB 0.742 31.750 31.700 -1.152 0.000 0.979 170 G N 2.031 110.919 108.800 0.147 0.000 2.199 170 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 170 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 170 G C 0.194 175.371 174.900 0.461 0.000 0.982 170 G CA 0.331 45.736 45.100 0.508 0.000 0.632 170 G HN 0.822 nan 8.290 nan 0.000 0.529 171 N N -0.386 118.478 118.700 0.272 0.000 2.604 171 N HA 0.359 5.099 4.740 -0.000 0.000 0.284 171 N C 1.297 176.970 175.510 0.272 0.000 1.716 171 N CA 0.824 53.976 53.050 0.169 0.000 0.859 171 N CB -0.112 38.112 38.487 -0.439 0.000 1.403 171 N HN 0.571 nan 8.380 nan 0.000 0.501 172 G N 1.182 110.162 108.800 0.301 0.000 2.469 172 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 172 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 172 G C 1.327 176.406 174.900 0.299 0.000 1.136 172 G CA 1.694 46.946 45.100 0.253 0.000 0.759 172 G HN 0.691 nan 8.290 nan 0.000 0.562 173 H N -0.967 118.173 119.070 0.116 0.000 2.326 173 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 173 H C 2.214 177.443 175.328 -0.164 0.000 1.081 173 H CA 1.249 57.221 56.048 -0.127 0.000 1.334 173 H CB -1.267 28.413 29.762 -0.137 0.000 1.385 173 H HN 0.409 nan 8.280 nan 0.000 0.504 174 Y N 2.271 122.233 120.300 -0.564 0.000 2.145 174 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 174 Y C 2.759 178.547 175.900 -0.186 0.000 1.145 174 Y CA 1.923 59.741 58.100 -0.469 0.000 1.148 174 Y CB -0.330 37.799 38.460 -0.552 0.000 0.981 174 Y HN 0.220 nan 8.280 nan 0.000 0.507 175 S N 0.439 116.153 115.700 0.023 0.000 2.359 175 S HA -0.278 4.192 4.470 -0.000 0.000 0.224 175 S C 2.266 176.868 174.600 0.003 0.000 1.035 175 S CA 1.225 59.457 58.200 0.053 0.000 1.018 175 S CB -0.958 62.295 63.200 0.089 0.000 0.876 175 S HN 0.654 nan 8.310 nan 0.000 0.448 176 A N 1.952 124.737 122.820 -0.058 0.000 1.865 176 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 176 A C 2.418 179.953 177.584 -0.082 0.000 1.191 176 A CA 2.369 54.367 52.037 -0.064 0.000 0.623 176 A CB -1.302 17.694 19.000 -0.006 0.000 0.826 176 A HN 0.658 nan 8.150 nan 0.000 0.444 177 S N -0.291 115.288 115.700 -0.201 0.000 2.374 177 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 177 S C 1.856 176.350 174.600 -0.177 0.000 1.037 177 S CA 1.657 59.722 58.200 -0.224 0.000 1.024 177 S CB -0.316 62.693 63.200 -0.318 0.000 0.861 177 S HN 0.464 nan 8.310 nan 0.000 0.456 178 K N 0.553 120.818 120.400 -0.225 0.000 2.167 178 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 178 K C 2.054 178.643 176.600 -0.018 0.000 1.052 178 K CA 1.239 57.420 56.287 -0.178 0.000 0.956 178 K CB -0.784 31.534 32.500 -0.305 0.000 0.735 178 K HN 0.570 nan 8.250 nan 0.000 0.451 179 H N 0.205 119.234 119.070 -0.068 0.000 2.353 179 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 179 H C 2.097 177.416 175.328 -0.015 0.000 1.090 179 H CA 1.855 57.893 56.048 -0.016 0.000 1.327 179 H CB -0.556 29.199 29.762 -0.011 0.000 1.383 179 H HN 0.358 nan 8.280 nan 0.000 0.508 180 G N 0.371 109.227 108.800 0.094 0.000 2.469 180 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 180 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 180 G C 1.623 176.533 174.900 0.015 0.000 1.136 180 G CA 1.003 46.123 45.100 0.033 0.000 0.759 180 G HN 0.317 nan 8.290 nan 0.000 0.562 181 L N 0.284 121.505 121.223 -0.004 0.000 2.093 181 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 181 L C 3.168 180.046 176.870 0.013 0.000 1.085 181 L CA 1.456 56.291 54.840 -0.008 0.000 0.755 181 L CB -0.911 41.118 42.059 -0.050 0.000 0.904 181 L HN 0.177 nan 8.230 nan 0.000 0.435 182 T N 0.229 114.801 114.554 0.031 0.000 2.684 182 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 182 T C 2.018 176.738 174.700 0.034 0.000 1.036 182 T CA 1.556 63.689 62.100 0.056 0.000 1.148 182 T CB -0.220 68.659 68.868 0.018 0.000 0.863 182 T HN 0.467 nan 8.240 nan 0.000 0.436 183 A N 0.980 123.817 122.820 0.030 0.000 1.898 183 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 183 A C 2.341 179.941 177.584 0.027 0.000 1.181 183 A CA 1.038 53.092 52.037 0.027 0.000 0.620 183 A CB -0.827 18.189 19.000 0.028 0.000 0.819 183 A HN 0.457 nan 8.150 nan 0.000 0.442 184 L N -0.563 120.678 121.223 0.030 0.000 2.042 184 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 184 L C 2.814 179.708 176.870 0.040 0.000 1.076 184 L CA 1.895 56.761 54.840 0.043 0.000 0.749 184 L CB -0.866 41.228 42.059 0.059 0.000 0.893 184 L HN 0.383 nan 8.230 nan 0.000 0.432 185 T N -0.450 114.123 114.554 0.031 0.000 2.720 185 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 185 T C 1.656 176.372 174.700 0.027 0.000 1.037 185 T CA 1.566 63.682 62.100 0.026 0.000 1.144 185 T CB -0.205 68.681 68.868 0.030 0.000 0.864 185 T HN 0.316 nan 8.240 nan 0.000 0.444 186 N N 0.457 119.174 118.700 0.028 0.000 2.207 186 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 186 N C 2.140 177.664 175.510 0.024 0.000 1.020 186 N CA 1.028 54.092 53.050 0.024 0.000 0.858 186 N CB -0.792 37.706 38.487 0.020 0.000 0.991 186 N HN 0.297 nan 8.380 nan 0.000 0.427 187 T N 1.820 116.390 114.554 0.027 0.000 2.684 187 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 187 T C 1.947 176.670 174.700 0.037 0.000 1.036 187 T CA 0.730 62.848 62.100 0.030 0.000 1.148 187 T CB -0.353 68.534 68.868 0.032 0.000 0.863 187 T HN 0.048 nan 8.240 nan 0.000 0.436 188 L N 1.212 122.458 121.223 0.039 0.000 2.046 188 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 188 L C 2.625 179.516 176.870 0.036 0.000 1.077 188 L CA 1.766 56.629 54.840 0.039 0.000 0.747 188 L CB -1.023 41.055 42.059 0.032 0.000 0.896 188 L HN 0.237 nan 8.230 nan 0.000 0.432 189 A N -0.171 122.665 122.820 0.028 0.000 1.892 189 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 189 A C 2.265 179.867 177.584 0.030 0.000 1.188 189 A CA 2.417 54.468 52.037 0.024 0.000 0.631 189 A CB -0.949 18.061 19.000 0.016 0.000 0.822 189 A HN 0.507 nan 8.150 nan 0.000 0.447 190 I N -0.633 119.955 120.570 0.030 0.000 2.179 190 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 190 I C 2.486 178.630 176.117 0.045 0.000 1.088 190 I CA 1.749 63.066 61.300 0.029 0.000 1.357 190 I CB -0.499 37.516 38.000 0.024 0.000 1.051 190 I HN 0.424 nan 8.210 nan 0.000 0.409 191 E N 0.575 120.812 120.200 0.061 0.000 2.150 191 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 191 E C 2.048 178.749 176.600 0.169 0.000 0.985 191 E CA 0.942 57.400 56.400 0.097 0.000 0.814 191 E CB 0.035 29.788 29.700 0.089 0.000 0.752 191 E HN 0.502 nan 8.360 nan 0.000 0.466 192 L N -0.012 121.298 121.223 0.145 0.000 2.567 192 L HA 0.151 4.491 4.340 -0.000 0.000 0.225 192 L C 2.267 179.243 176.870 0.178 0.000 1.119 192 L CA -0.009 54.968 54.840 0.230 0.000 0.871 192 L CB -0.011 42.114 42.059 0.110 0.000 1.036 192 L HN 0.170 nan 8.230 nan 0.000 0.459 193 G N 1.243 110.091 108.800 0.080 0.000 2.469 193 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 193 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 193 G C 1.373 176.265 174.900 -0.013 0.000 1.150 193 G CA 1.060 46.176 45.100 0.026 0.000 0.763 193 G HN 0.646 nan 8.290 nan 0.000 0.561 194 E N -0.554 119.597 120.200 -0.081 0.000 2.338 194 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 194 E C 1.347 177.762 176.600 -0.308 0.000 1.007 194 E CA 0.650 56.914 56.400 -0.227 0.000 0.849 194 E CB -0.358 29.135 29.700 -0.346 0.000 0.774 194 E HN 0.616 nan 8.360 nan 0.000 0.506 195 Y N 0.438 120.729 120.300 -0.016 0.000 2.457 195 Y HA 0.324 4.874 4.550 -0.000 0.000 0.263 195 Y C 1.567 177.454 175.900 -0.023 0.000 1.164 195 Y CA 0.220 58.309 58.100 -0.019 0.000 1.274 195 Y CB 0.845 39.293 38.460 -0.020 0.000 1.097 195 Y HN 0.202 nan 8.280 nan 0.000 0.523 196 G N 1.182 110.029 108.800 0.078 0.000 2.160 196 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 196 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 196 G C -0.123 174.796 174.900 0.032 0.000 1.008 196 G CA 0.121 45.242 45.100 0.036 0.000 0.724 196 G HN 0.363 nan 8.290 nan 0.000 0.514 197 I N 0.366 120.967 120.570 0.052 0.000 2.362 197 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 197 I C 0.778 176.898 176.117 0.005 0.000 0.994 197 I CA -0.884 60.428 61.300 0.019 0.000 1.158 197 I CB 1.300 39.312 38.000 0.019 0.000 1.315 197 I HN 0.011 nan 8.210 nan 0.000 0.451 198 R N 4.764 125.250 120.500 -0.023 0.000 2.457 198 R HA 0.731 5.071 4.340 -0.000 0.000 0.284 198 R C -1.137 175.144 176.300 -0.033 0.000 1.024 198 R CA -0.731 55.349 56.100 -0.033 0.000 1.025 198 R CB 1.952 32.213 30.300 -0.064 0.000 1.063 198 R HN 0.327 nan 8.270 nan 0.000 0.493 199 V N 3.026 122.926 119.914 -0.023 0.000 2.569 199 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 199 V C -0.595 175.491 176.094 -0.012 0.000 1.044 199 V CA -0.936 61.353 62.300 -0.018 0.000 0.874 199 V CB 1.778 33.598 31.823 -0.004 0.000 1.002 199 V HN 0.799 nan 8.190 nan 0.000 0.424 200 N N 1.762 120.453 118.700 -0.016 0.000 2.525 200 N HA 0.673 5.412 4.740 -0.000 0.000 0.270 200 N C -1.024 174.487 175.510 0.002 0.000 1.321 200 N CA -0.509 52.543 53.050 0.004 0.000 0.797 200 N CB 2.634 41.119 38.487 -0.003 0.000 1.529 200 N HN 0.761 nan 8.380 nan 0.000 0.491 201 S N -0.471 115.249 115.700 0.035 0.000 2.542 201 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 201 S C -0.190 174.384 174.600 -0.044 0.000 1.089 201 S CA -0.862 57.319 58.200 -0.032 0.000 0.961 201 S CB 1.265 64.457 63.200 -0.014 0.000 1.062 201 S HN 0.522 nan 8.310 nan 0.000 0.483 202 I N -0.888 119.565 120.570 -0.194 0.000 2.648 202 I HA 0.601 4.771 4.170 -0.000 0.000 0.304 202 I C -0.762 175.112 176.117 -0.406 0.000 1.009 202 I CA -0.835 60.395 61.300 -0.116 0.000 1.114 202 I CB 1.526 39.514 38.000 -0.019 0.000 1.293 202 I HN 0.690 nan 8.210 nan 0.000 0.449 203 H N 3.469 122.570 119.070 0.052 0.000 2.448 203 H HA 0.400 4.956 4.556 -0.000 0.000 0.237 203 H C -2.638 172.756 175.328 0.110 0.000 1.391 203 H CA -1.475 54.609 56.048 0.059 0.000 1.477 203 H CB 0.976 30.751 29.762 0.021 0.000 1.520 203 H HN 0.410 nan 8.280 nan 0.000 0.502 204 P HA 0.091 nan 4.420 nan 0.000 0.274 204 P C -0.868 176.626 177.300 0.323 0.000 1.246 204 P CA -0.142 63.087 63.100 0.214 0.000 0.795 204 P CB 1.002 32.798 31.700 0.160 0.000 1.006 205 Y N -0.295 120.101 120.300 0.160 0.000 2.513 205 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 205 Y C -0.376 175.647 175.900 0.205 0.000 1.055 205 Y CA -0.518 57.699 58.100 0.195 0.000 1.020 205 Y CB 1.207 39.781 38.460 0.189 0.000 1.301 205 Y HN 0.491 nan 8.280 nan 0.000 0.453 206 S N 2.060 117.613 115.700 -0.245 0.000 3.711 206 S HA -0.112 4.358 4.470 -0.000 0.000 0.374 206 S C -0.672 174.004 174.600 0.128 0.000 0.969 206 S CA 0.754 58.903 58.200 -0.086 0.000 1.198 206 S CB -2.043 61.056 63.200 -0.169 0.000 0.903 206 S HN 0.601 nan 8.310 nan 0.000 0.493 207 V N 1.086 121.022 119.914 0.037 0.000 2.439 207 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 207 V C 0.774 176.803 176.094 -0.108 0.000 1.039 207 V CA -0.594 61.717 62.300 0.019 0.000 0.913 207 V CB 1.723 33.556 31.823 0.016 0.000 0.983 207 V HN 0.532 nan 8.190 nan 0.000 0.460 208 E N 3.800 123.935 120.200 -0.108 0.000 1.858 208 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 208 E C 0.025 176.506 176.600 -0.200 0.000 1.215 208 E CA -0.070 56.179 56.400 -0.251 0.000 0.952 208 E CB 0.139 29.752 29.700 -0.144 0.000 1.058 208 E HN 0.958 nan 8.360 nan 0.000 0.407 209 T N 0.356 114.764 114.554 -0.243 0.000 2.841 209 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 209 T C -2.257 172.288 174.700 -0.258 0.000 1.166 209 T CA -1.704 60.274 62.100 -0.203 0.000 1.007 209 T CB 1.472 70.235 68.868 -0.175 0.000 1.253 209 T HN -0.043 nan 8.240 nan 0.000 0.511 210 P HA 0.001 nan 4.420 nan 0.000 0.223 210 P C 1.622 178.594 177.300 -0.547 0.000 1.144 210 P CA 0.671 63.621 63.100 -0.248 0.000 0.783 210 P CB -0.049 31.591 31.700 -0.100 0.000 0.771 211 M N -0.129 119.045 119.600 -0.710 0.000 2.279 211 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 211 M C 1.268 177.198 176.300 -0.617 0.000 1.062 211 M CA 1.733 56.362 55.300 -1.119 0.000 1.099 211 M CB -0.384 31.843 32.600 -0.620 0.000 1.394 211 M HN -0.064 nan 8.290 nan 0.000 0.426 212 I N -2.082 118.253 120.570 -0.391 0.000 3.889 212 I HA 0.292 4.462 4.170 -0.000 0.000 0.332 212 I C -0.612 175.359 176.117 -0.244 0.000 1.493 212 I CA -0.619 60.526 61.300 -0.258 0.000 1.158 212 I CB -0.449 37.400 38.000 -0.253 0.000 1.117 212 I HN 0.012 nan 8.210 nan 0.000 0.411 213 E N 4.082 124.155 120.200 -0.211 0.000 2.900 213 E HA -0.078 4.272 4.350 -0.000 0.000 0.259 213 E C -1.302 175.229 176.600 -0.115 0.000 0.918 213 E CA -0.406 55.917 56.400 -0.128 0.000 0.960 213 E CB 0.480 30.158 29.700 -0.037 0.000 0.908 213 E HN 0.375 nan 8.360 nan 0.000 0.511 214 P HA -0.136 nan 4.420 nan 0.000 0.236 214 P C 0.655 177.849 177.300 -0.176 0.000 1.177 214 P CA 0.799 63.819 63.100 -0.134 0.000 0.773 214 P CB 0.341 32.001 31.700 -0.066 0.000 0.878 215 E N 0.942 121.059 120.200 -0.138 0.000 2.106 215 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 215 E C 2.005 178.471 176.600 -0.224 0.000 0.984 215 E CA 1.230 57.543 56.400 -0.145 0.000 0.806 215 E CB -1.247 28.400 29.700 -0.088 0.000 0.750 215 E HN 0.160 nan 8.360 nan 0.000 0.458 216 A N 2.023 124.691 122.820 -0.253 0.000 1.883 216 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 216 A C 2.428 179.578 177.584 -0.723 0.000 1.186 216 A CA 2.001 53.809 52.037 -0.381 0.000 0.624 216 A CB -0.611 18.216 19.000 -0.288 0.000 0.822 216 A HN 0.191 nan 8.150 nan 0.000 0.444 217 M N -1.535 117.535 119.600 -0.883 0.000 2.132 217 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 217 M C 2.226 177.928 176.300 -0.997 0.000 1.065 217 M CA 1.167 55.733 55.300 -1.223 0.000 1.122 217 M CB -0.357 31.585 32.600 -1.096 0.000 1.365 217 M HN 0.304 nan 8.290 nan 0.000 0.411 218 M N -0.123 119.166 119.600 -0.518 0.000 2.213 218 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 218 M C 1.910 178.063 176.300 -0.245 0.000 1.062 218 M CA 1.564 56.705 55.300 -0.265 0.000 1.105 218 M CB -1.182 31.341 32.600 -0.128 0.000 1.385 218 M HN 0.343 nan 8.290 nan 0.000 0.417 219 E N 0.234 120.260 120.200 -0.290 0.000 2.047 219 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 219 E C 2.009 178.469 176.600 -0.233 0.000 0.987 219 E CA 0.809 57.078 56.400 -0.218 0.000 0.799 219 E CB 0.213 29.804 29.700 -0.182 0.000 0.752 219 E HN 0.254 nan 8.360 nan 0.000 0.449 220 I N 0.921 121.285 120.570 -0.344 0.000 2.151 220 I HA -0.281 3.888 4.170 -0.000 0.000 0.243 220 I C 2.198 178.243 176.117 -0.120 0.000 1.080 220 I CA 1.394 62.551 61.300 -0.238 0.000 1.339 220 I CB -1.075 36.679 38.000 -0.409 0.000 1.039 220 I HN 0.167 nan 8.210 nan 0.000 0.409 221 F N 1.071 120.932 119.950 -0.149 0.000 2.234 221 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 221 F C 2.610 178.317 175.800 -0.155 0.000 1.087 221 F CA 0.776 58.705 58.000 -0.118 0.000 1.340 221 F CB -1.544 37.393 39.000 -0.105 0.000 1.031 221 F HN 0.041 nan 8.300 nan 0.000 0.500 222 A N 0.177 122.998 122.820 0.003 0.000 1.930 222 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 222 A C 2.380 179.868 177.584 -0.159 0.000 1.175 222 A CA 1.365 53.362 52.037 -0.066 0.000 0.627 222 A CB -0.529 18.423 19.000 -0.081 0.000 0.815 222 A HN 0.306 nan 8.150 nan 0.000 0.443 223 R N -1.443 118.887 120.500 -0.283 0.000 2.127 223 R HA 0.036 4.376 4.340 -0.000 0.000 0.217 223 R C -0.157 175.667 176.300 -0.794 0.000 1.074 223 R CA 0.910 56.672 56.100 -0.563 0.000 0.991 223 R CB 0.035 29.889 30.300 -0.744 0.000 0.895 223 R HN 0.558 nan 8.270 nan 0.000 0.450 224 H N -0.641 118.256 119.070 -0.288 0.000 2.448 224 H HA 0.205 4.761 4.556 -0.000 0.000 0.237 224 H C -2.172 172.961 175.328 -0.325 0.000 1.391 224 H CA -2.174 53.554 56.048 -0.533 0.000 1.477 224 H CB 1.440 30.351 29.762 -1.419 0.000 1.520 224 H HN -0.051 nan 8.280 nan 0.000 0.502 225 P HA -0.184 nan 4.420 nan 0.000 0.217 225 P C 1.815 179.148 177.300 0.056 0.000 1.148 225 P CA 1.548 64.650 63.100 0.003 0.000 0.828 225 P CB 0.339 32.036 31.700 -0.005 0.000 0.783 226 S N -2.102 113.700 115.700 0.169 0.000 2.474 226 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 226 S C 1.629 176.553 174.600 0.540 0.000 0.997 226 S CA 0.649 59.060 58.200 0.351 0.000 0.949 226 S CB -1.422 62.004 63.200 0.378 0.000 0.766 226 S HN -0.068 nan 8.310 nan 0.000 0.517 227 F N 2.669 122.780 119.950 0.268 0.000 2.451 227 F HA 0.061 4.587 4.527 -0.000 0.000 0.299 227 F C 2.536 178.536 175.800 0.333 0.000 1.101 227 F CA -0.202 58.035 58.000 0.395 0.000 1.436 227 F CB -1.264 38.087 39.000 0.584 0.000 1.074 227 F HN 0.277 nan 8.300 nan 0.000 0.553 228 V N -1.842 118.094 119.914 0.037 0.000 2.490 228 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 228 V C 2.309 178.337 176.094 -0.109 0.000 1.061 228 V CA 1.918 63.972 62.300 -0.410 0.000 1.064 228 V CB -1.054 30.323 31.823 -0.743 0.000 0.670 228 V HN 0.323 nan 8.190 nan 0.000 0.461 229 H N 0.822 119.942 119.070 0.084 0.000 2.489 229 H HA -0.032 4.524 4.556 -0.000 0.000 0.295 229 H C 2.430 177.772 175.328 0.024 0.000 1.082 229 H CA 1.703 57.779 56.048 0.046 0.000 1.295 229 H CB -0.213 29.577 29.762 0.047 0.000 1.380 229 H HN 0.546 nan 8.280 nan 0.000 0.548 230 S N -0.047 115.720 115.700 0.110 0.000 2.603 230 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 230 S C 0.053 174.368 174.600 -0.475 0.000 0.967 230 S CA 0.173 58.243 58.200 -0.216 0.000 0.920 230 S CB -0.047 62.916 63.200 -0.395 0.000 0.773 230 S HN 0.167 nan 8.310 nan 0.000 0.529 231 F N 2.297 122.376 119.950 0.216 0.000 2.584 231 F HA 0.359 4.885 4.527 -0.000 0.000 0.328 231 F C -2.189 173.762 175.800 0.252 0.000 1.407 231 F CA -2.279 55.920 58.000 0.332 0.000 1.145 231 F CB 0.617 39.881 39.000 0.440 0.000 1.440 231 F HN -0.010 nan 8.300 nan 0.000 0.580 232 P HA 0.334 nan 4.420 nan 0.000 0.279 232 P C -2.599 174.872 177.300 0.285 0.000 1.276 232 P CA -1.402 61.793 63.100 0.159 0.000 0.801 232 P CB 0.520 32.249 31.700 0.048 0.000 1.127 233 P HA 0.200 nan 4.420 nan 0.000 0.272 233 P C -0.241 177.277 177.300 0.363 0.000 1.240 233 P CA -0.009 63.229 63.100 0.229 0.000 0.791 233 P CB 0.394 32.166 31.700 0.120 0.000 0.978 234 M N 2.149 121.925 119.600 0.292 0.000 2.105 234 M HA 0.161 4.641 4.480 -0.000 0.000 0.350 234 M C -1.464 174.941 176.300 0.175 0.000 1.308 234 M CA -1.715 53.727 55.300 0.237 0.000 1.108 234 M CB 0.939 33.663 32.600 0.206 0.000 1.622 234 M HN 0.206 nan 8.290 nan 0.000 0.468 235 P HA -0.185 nan 4.420 nan 0.000 0.216 235 P C 1.179 178.504 177.300 0.042 0.000 1.154 235 P CA 1.317 64.450 63.100 0.054 0.000 0.865 235 P CB -0.085 31.531 31.700 -0.140 0.000 0.789 236 V N -4.372 115.558 119.914 0.027 0.000 3.649 236 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 236 V C 0.873 176.987 176.094 0.033 0.000 1.281 236 V CA 0.460 62.773 62.300 0.022 0.000 1.143 236 V CB -0.683 31.145 31.823 0.007 0.000 0.892 236 V HN 0.036 nan 8.190 nan 0.000 0.441 237 Q N 1.239 121.068 119.800 0.049 0.000 3.825 237 Q HA 0.307 4.647 4.340 -0.000 0.000 0.218 237 Q C -2.331 173.692 176.000 0.038 0.000 0.882 237 Q CA -1.088 54.738 55.803 0.038 0.000 0.766 237 Q CB 2.183 30.944 28.738 0.038 0.000 1.497 237 Q HN 0.392 nan 8.270 nan 0.000 0.428 238 P HA -0.056 nan 4.420 nan 0.000 0.230 238 P C -0.688 176.607 177.300 -0.008 0.000 1.158 238 P CA 0.610 63.737 63.100 0.045 0.000 0.769 238 P CB 0.199 31.930 31.700 0.052 0.000 0.807 239 N N -0.174 118.504 118.700 -0.038 0.000 2.372 239 N HA 0.510 5.250 4.740 -0.000 0.000 0.285 239 N C 0.381 175.797 175.510 -0.158 0.000 1.008 239 N CA -0.064 52.931 53.050 -0.090 0.000 0.880 239 N CB 1.766 40.218 38.487 -0.058 0.000 1.239 239 N HN 0.012 nan 8.380 nan 0.000 0.484 240 G N 0.657 109.258 108.800 -0.330 0.000 2.584 240 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.229 240 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.229 240 G C -1.222 173.275 174.900 -0.672 0.000 1.320 240 G CA -0.579 44.193 45.100 -0.545 0.000 0.891 240 G HN 0.385 nan 8.290 nan 0.000 0.573 241 F N -0.265 119.684 119.950 -0.001 0.000 2.561 241 F HA 0.736 5.263 4.527 -0.000 0.000 0.321 241 F C 0.904 176.706 175.800 0.004 0.000 1.065 241 F CA -0.689 57.303 58.000 -0.013 0.000 0.934 241 F CB 1.961 40.940 39.000 -0.035 0.000 1.215 241 F HN 0.662 nan 8.300 nan 0.000 0.471 242 M N 1.857 121.580 119.600 0.205 0.000 2.245 242 M HA 0.252 4.732 4.480 -0.000 0.000 0.330 242 M C 0.165 176.532 176.300 0.112 0.000 1.098 242 M CA 0.007 55.388 55.300 0.135 0.000 1.172 242 M CB 0.880 33.558 32.600 0.130 0.000 1.467 242 M HN 0.869 nan 8.290 nan 0.000 0.454 243 T N 1.162 115.759 114.554 0.072 0.000 2.934 243 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 243 T C 0.845 175.557 174.700 0.020 0.000 1.005 243 T CA -0.429 61.694 62.100 0.038 0.000 1.041 243 T CB 1.477 70.362 68.868 0.028 0.000 1.042 243 T HN 0.734 nan 8.240 nan 0.000 0.505 244 A N 1.138 123.947 122.820 -0.017 0.000 1.933 244 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 244 A C 1.951 179.511 177.584 -0.040 0.000 1.175 244 A CA 1.604 53.610 52.037 -0.051 0.000 0.628 244 A CB -0.973 17.968 19.000 -0.098 0.000 0.814 244 A HN 0.893 nan 8.150 nan 0.000 0.444 245 D N -0.348 120.042 120.400 -0.017 0.000 2.178 245 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 245 D C 1.882 178.206 176.300 0.040 0.000 0.974 245 D CA 1.169 55.173 54.000 0.007 0.000 0.841 245 D CB -0.300 40.504 40.800 0.008 0.000 0.953 245 D HN 0.646 nan 8.370 nan 0.000 0.478 246 E N 0.076 120.302 120.200 0.043 0.000 2.110 246 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 246 E C 2.227 178.878 176.600 0.085 0.000 0.988 246 E CA 0.528 56.963 56.400 0.058 0.000 0.804 246 E CB 0.214 29.947 29.700 0.056 0.000 0.745 246 E HN 0.091 nan 8.360 nan 0.000 0.458 247 V N 1.321 121.295 119.914 0.100 0.000 2.407 247 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 247 V C 2.316 178.556 176.094 0.243 0.000 1.055 247 V CA 1.767 64.164 62.300 0.162 0.000 1.049 247 V CB -0.706 31.221 31.823 0.173 0.000 0.662 247 V HN 0.301 nan 8.190 nan 0.000 0.455 248 A N -0.368 122.598 122.820 0.242 0.000 2.070 248 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 248 A C 1.962 179.651 177.584 0.176 0.000 1.159 248 A CA 1.671 53.898 52.037 0.317 0.000 0.656 248 A CB -0.525 18.614 19.000 0.232 0.000 0.800 248 A HN 0.528 nan 8.150 nan 0.000 0.453 249 D N -0.040 120.436 120.400 0.127 0.000 2.104 249 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 249 D C 2.053 178.432 176.300 0.132 0.000 0.994 249 D CA 1.675 55.737 54.000 0.104 0.000 0.830 249 D CB -0.285 40.555 40.800 0.067 0.000 0.959 249 D HN 0.269 nan 8.370 nan 0.000 0.452 250 V N 0.582 120.574 119.914 0.130 0.000 2.379 250 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 250 V C 2.673 178.863 176.094 0.160 0.000 1.044 250 V CA 0.818 63.216 62.300 0.164 0.000 1.036 250 V CB -0.400 31.501 31.823 0.131 0.000 0.664 250 V HN 0.037 nan 8.190 nan 0.000 0.453 251 V N 0.559 120.507 119.914 0.057 0.000 2.343 251 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 251 V C 2.774 178.862 176.094 -0.010 0.000 1.051 251 V CA 2.000 64.254 62.300 -0.077 0.000 1.036 251 V CB -1.153 30.414 31.823 -0.427 0.000 0.654 251 V HN 0.548 nan 8.190 nan 0.000 0.451 252 A N -0.913 121.943 122.820 0.059 0.000 1.908 252 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 252 A C 1.972 179.622 177.584 0.110 0.000 1.181 252 A CA 2.247 54.329 52.037 0.076 0.000 0.627 252 A CB -0.932 18.128 19.000 0.100 0.000 0.818 252 A HN 0.745 nan 8.150 nan 0.000 0.445 253 W N 0.457 121.750 121.300 -0.012 0.000 2.381 253 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 253 W C 1.758 178.268 176.519 -0.015 0.000 1.205 253 W CA 1.591 58.931 57.345 -0.009 0.000 1.285 253 W CB -0.317 29.142 29.460 -0.002 0.000 1.133 253 W HN 0.240 nan 8.180 nan 0.000 0.521 254 L N 0.542 121.725 121.223 -0.067 0.000 2.131 254 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 254 L C 2.635 179.364 176.870 -0.236 0.000 1.092 254 L CA 1.267 55.958 54.840 -0.249 0.000 0.759 254 L CB -1.279 40.735 42.059 -0.075 0.000 0.903 254 L HN 0.075 nan 8.230 nan 0.000 0.435 255 A N -0.136 122.596 122.820 -0.147 0.000 1.969 255 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 255 A C 1.402 178.905 177.584 -0.134 0.000 1.169 255 A CA 1.346 53.313 52.037 -0.117 0.000 0.635 255 A CB -0.703 18.253 19.000 -0.074 0.000 0.810 255 A HN 0.398 nan 8.150 nan 0.000 0.445 256 G N -1.950 106.746 108.800 -0.174 0.000 2.705 256 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 256 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 256 G C -0.375 174.393 174.900 -0.221 0.000 1.315 256 G CA 0.013 45.022 45.100 -0.151 0.000 1.045 256 G HN 0.025 nan 8.290 nan 0.000 0.517 257 D N -0.227 120.086 120.400 -0.146 0.000 2.317 257 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 257 D C 2.415 178.618 176.300 -0.162 0.000 0.966 257 D CA 0.985 54.903 54.000 -0.138 0.000 0.876 257 D CB -0.205 40.553 40.800 -0.070 0.000 0.927 257 D HN 0.437 nan 8.370 nan 0.000 0.519 258 G N 0.843 109.539 108.800 -0.174 0.000 2.479 258 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 258 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 258 G C 1.322 176.060 174.900 -0.271 0.000 1.115 258 G CA 1.076 46.142 45.100 -0.055 0.000 0.757 258 G HN 0.396 nan 8.290 nan 0.000 0.560 259 S N -0.110 115.104 115.700 -0.809 0.000 2.573 259 S HA 0.375 4.845 4.470 -0.000 0.000 0.244 259 S C 1.930 176.274 174.600 -0.426 0.000 0.984 259 S CA 0.494 58.097 58.200 -0.995 0.000 1.001 259 S CB 0.671 62.858 63.200 -1.689 0.000 0.788 259 S HN 0.284 nan 8.310 nan 0.000 0.456 260 G N 2.429 111.082 108.800 -0.244 0.000 2.501 260 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 260 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 260 G C 1.387 176.234 174.900 -0.088 0.000 1.114 260 G CA 1.289 46.305 45.100 -0.139 0.000 0.757 260 G HN 0.725 nan 8.290 nan 0.000 0.559 261 T N -1.796 112.720 114.554 -0.063 0.000 3.100 261 T HA 0.361 4.711 4.350 -0.000 0.000 0.253 261 T C 0.539 175.228 174.700 -0.019 0.000 1.118 261 T CA -0.144 61.944 62.100 -0.020 0.000 1.058 261 T CB 0.118 68.999 68.868 0.022 0.000 0.953 261 T HN -0.058 nan 8.240 nan 0.000 0.515 262 L N 1.675 122.863 121.223 -0.057 0.000 2.272 262 L HA 0.671 5.011 4.340 -0.000 0.000 0.289 262 L C 0.051 176.893 176.870 -0.047 0.000 1.032 262 L CA 0.096 54.914 54.840 -0.036 0.000 0.810 262 L CB 1.768 43.800 42.059 -0.044 0.000 1.205 262 L HN 0.119 nan 8.230 nan 0.000 0.422 263 T N 1.536 116.079 114.554 -0.019 0.000 2.923 263 T HA 0.550 4.900 4.350 -0.000 0.000 0.311 263 T C 0.474 175.176 174.700 0.003 0.000 1.183 263 T CA 0.021 62.113 62.100 -0.014 0.000 1.020 263 T CB 1.319 70.177 68.868 -0.016 0.000 1.165 263 T HN 0.894 nan 8.240 nan 0.000 0.482 264 G N 2.581 111.386 108.800 0.009 0.000 2.160 264 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 264 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 264 G C 0.187 175.102 174.900 0.025 0.000 1.008 264 G CA 0.714 45.825 45.100 0.017 0.000 0.724 264 G HN 1.397 nan 8.290 nan 0.000 0.514 265 T N -2.466 112.108 114.554 0.034 0.000 2.875 265 T HA 0.671 5.021 4.350 -0.000 0.000 0.284 265 T C -0.261 174.486 174.700 0.078 0.000 0.995 265 T CA -0.559 61.569 62.100 0.048 0.000 1.060 265 T CB 2.261 71.166 68.868 0.062 0.000 0.967 265 T HN 0.098 nan 8.240 nan 0.000 0.476 266 Q N 2.260 122.100 119.800 0.067 0.000 2.398 266 Q HA 0.461 4.801 4.340 -0.000 0.000 0.251 266 Q C -0.650 175.419 176.000 0.114 0.000 0.999 266 Q CA -0.476 55.394 55.803 0.111 0.000 0.874 266 Q CB 0.825 29.491 28.738 -0.120 0.000 1.215 266 Q HN 0.615 nan 8.270 nan 0.000 0.470 267 I N 5.305 126.022 120.570 0.244 0.000 2.307 267 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 267 I C -2.274 173.975 176.117 0.219 0.000 1.021 267 I CA -2.854 58.554 61.300 0.179 0.000 1.224 267 I CB 0.870 38.969 38.000 0.165 0.000 1.376 267 I HN 0.305 nan 8.210 nan 0.000 0.470 268 P HA 0.150 nan 4.420 nan 0.000 0.276 268 P C -0.187 177.183 177.300 0.117 0.000 1.235 268 P CA -0.151 63.024 63.100 0.125 0.000 0.772 268 P CB 0.897 32.616 31.700 0.032 0.000 0.871 269 V N 3.787 123.790 119.914 0.148 0.000 2.225 269 V HA 0.193 4.313 4.120 -0.000 0.000 0.264 269 V C 0.227 176.421 176.094 0.167 0.000 1.067 269 V CA -0.008 62.373 62.300 0.134 0.000 0.903 269 V CB 0.306 32.208 31.823 0.132 0.000 1.136 269 V HN 0.661 nan 8.190 nan 0.000 0.456 270 D N 0.802 121.289 120.400 0.145 0.000 2.530 270 D HA 0.045 4.684 4.640 -0.000 0.000 0.253 270 D C 0.620 177.018 176.300 0.162 0.000 1.338 270 D CA -0.442 53.678 54.000 0.201 0.000 0.806 270 D CB 0.024 40.898 40.800 0.123 0.000 1.160 270 D HN 0.274 nan 8.370 nan 0.000 0.514 271 K N 0.520 120.981 120.400 0.102 0.000 2.975 271 K HA -0.167 4.153 4.320 -0.000 0.000 0.257 271 K C 0.979 177.598 176.600 0.031 0.000 1.005 271 K CA 0.770 57.097 56.287 0.067 0.000 0.738 271 K CB -1.709 30.843 32.500 0.088 0.000 1.236 271 K HN 0.588 nan 8.250 nan 0.000 0.483 272 G N -2.008 106.789 108.800 -0.004 0.000 2.176 272 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.232 272 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.232 272 G C 0.884 175.703 174.900 -0.133 0.000 0.986 272 G CA 0.523 45.572 45.100 -0.084 0.000 0.643 272 G HN 0.606 nan 8.290 nan 0.000 0.522 273 A N 0.151 122.931 122.820 -0.068 0.000 1.940 273 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 273 A C 2.315 179.812 177.584 -0.146 0.000 1.176 273 A CA 1.812 53.794 52.037 -0.091 0.000 0.631 273 A CB -0.328 18.507 19.000 -0.275 0.000 0.814 273 A HN 0.900 nan 8.150 nan 0.000 0.446 274 L N -0.747 120.374 121.223 -0.169 0.000 2.456 274 L HA -0.128 4.212 4.340 -0.000 0.000 0.224 274 L C 2.022 178.833 176.870 -0.100 0.000 1.148 274 L CA 0.682 55.442 54.840 -0.133 0.000 0.825 274 L CB -0.182 41.807 42.059 -0.116 0.000 0.937 274 L HN 0.243 nan 8.230 nan 0.000 0.450 275 K N -0.778 119.535 120.400 -0.144 0.000 2.228 275 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 275 K C 0.584 177.120 176.600 -0.107 0.000 1.051 275 K CA 0.557 56.748 56.287 -0.159 0.000 0.960 275 K CB -0.188 32.166 32.500 -0.243 0.000 0.743 275 K HN 0.096 nan 8.250 nan 0.000 0.458 276 Y N 0.000 120.274 120.300 -0.044 0.000 2.660 276 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 276 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 276 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758