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 1y3h_1_B DATA FIRST_RESID 5 DATA SEQUENCE RSVLLVVHTX XXXXXETARR VEKVLGDNKI ALRVLSXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXHAAD GCELVLVLGG DGTFLRAAEL ARNASIPVLG DATA SEQUENCE VNLGRIGFLA EAEAEAIDAV LEHVVAQDYR VEDRLTLDVV VRQGGRIVNR DATA SEQUENCE GWALNEVSLE KGPRLGVLGV VVEIDGRPVS AFGCDGVLVS TPTGSTAYAF DATA SEQUENCE SAGGPVLWPD LEAILVVPNN AHALFGRPMV TSPEATIAIE IEADGHDALV DATA SEQUENCE FCDGRREMLI PAGSRLEVTR CVTSVKWARL DSAPFTDRLV RKFRLPVIGW DATA SEQUENCE RGK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.007 0.000 0.893 5 R CA 0.000 56.104 56.100 0.007 0.000 0.921 5 R CB 0.000 30.306 30.300 0.010 0.000 0.687 6 S N 2.021 117.725 115.700 0.006 0.000 2.503 6 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 6 S C -0.977 173.623 174.600 0.001 0.000 1.087 6 S CA -0.494 57.707 58.200 0.001 0.000 1.042 6 S CB 1.666 64.863 63.200 -0.004 0.000 1.043 6 S HN 0.234 nan 8.310 nan 0.000 0.489 7 V N 5.097 125.007 119.914 -0.006 0.000 2.525 7 V HA 0.446 4.566 4.120 -0.000 0.000 0.299 7 V C -0.772 175.305 176.094 -0.029 0.000 1.034 7 V CA -0.824 61.469 62.300 -0.013 0.000 0.863 7 V CB 1.498 33.319 31.823 -0.005 0.000 0.999 7 V HN 0.811 nan 8.190 nan 0.000 0.423 8 L N 6.746 127.943 121.223 -0.043 0.000 2.283 8 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 8 L C -0.613 176.215 176.870 -0.070 0.000 1.073 8 L CA -0.032 54.774 54.840 -0.057 0.000 0.822 8 L CB 0.907 42.926 42.059 -0.067 0.000 1.186 8 L HN 0.629 nan 8.230 nan 0.000 0.436 9 L N 6.712 127.898 121.223 -0.061 0.000 2.276 9 L HA 0.592 4.931 4.340 -0.000 0.000 0.286 9 L C -0.839 175.988 176.870 -0.072 0.000 1.061 9 L CA 0.103 54.906 54.840 -0.063 0.000 0.807 9 L CB 1.375 43.407 42.059 -0.045 0.000 1.177 9 L HN 0.432 nan 8.230 nan 0.000 0.429 10 V N 6.163 126.028 119.914 -0.081 0.000 2.540 10 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 10 V C -0.191 175.873 176.094 -0.050 0.000 1.035 10 V CA -0.283 61.970 62.300 -0.080 0.000 0.873 10 V CB 1.772 33.531 31.823 -0.107 0.000 0.992 10 V HN 0.753 nan 8.190 nan 0.000 0.428 11 V N 1.274 121.172 119.914 -0.026 0.000 3.158 11 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 11 V C 0.956 177.088 176.094 0.064 0.000 1.181 11 V CA -0.402 61.907 62.300 0.015 0.000 1.054 11 V CB 1.747 33.577 31.823 0.012 0.000 1.085 11 V HN 0.709 nan 8.190 nan 0.000 0.446 12 H N 1.473 120.528 119.070 -0.025 0.000 2.256 12 H HA 0.243 4.799 4.556 -0.000 0.000 0.299 12 H C 0.922 176.239 175.328 -0.018 0.000 1.071 12 H CA 2.385 58.422 56.048 -0.018 0.000 1.280 12 H CB 0.116 29.870 29.762 -0.012 0.000 1.370 12 H HN 1.132 nan 8.280 nan 0.000 0.490 21 T N -0.380 114.172 114.554 -0.004 0.000 3.155 21 T HA 0.229 4.579 4.350 -0.000 0.000 0.264 21 T C 1.573 176.270 174.700 -0.005 0.000 1.160 21 T CA 1.250 63.348 62.100 -0.004 0.000 1.075 21 T CB -0.058 68.806 68.868 -0.005 0.000 0.921 21 T HN 0.262 nan 8.240 nan 0.000 0.533 22 A N 3.609 126.426 122.820 -0.005 0.000 1.841 22 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 22 A C 2.526 180.106 177.584 -0.007 0.000 1.195 22 A CA 1.229 53.262 52.037 -0.007 0.000 0.611 22 A CB -0.591 18.405 19.000 -0.007 0.000 0.835 22 A HN 0.645 nan 8.150 nan 0.000 0.443 23 R N 0.004 120.501 120.500 -0.006 0.000 2.316 23 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 23 R C 1.871 178.169 176.300 -0.004 0.000 1.137 23 R CA 1.593 57.690 56.100 -0.006 0.000 1.012 23 R CB -0.549 29.748 30.300 -0.005 0.000 0.859 23 R HN 0.614 nan 8.270 nan 0.000 0.474 24 R N 1.003 121.501 120.500 -0.004 0.000 2.156 24 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 24 R C 1.874 178.173 176.300 -0.002 0.000 1.040 24 R CA 0.537 56.636 56.100 -0.002 0.000 1.013 24 R CB 0.256 30.555 30.300 -0.002 0.000 0.931 24 R HN 0.104 nan 8.270 nan 0.000 0.465 25 V N 2.409 122.321 119.914 -0.003 0.000 2.453 25 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 25 V C 2.223 178.315 176.094 -0.003 0.000 1.048 25 V CA 2.096 64.395 62.300 -0.002 0.000 1.049 25 V CB -0.340 31.479 31.823 -0.006 0.000 0.672 25 V HN 0.526 nan 8.190 nan 0.000 0.457 26 E N 0.018 120.214 120.200 -0.006 0.000 2.152 26 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 26 E C 2.187 178.785 176.600 -0.004 0.000 0.983 26 E CA 0.947 57.343 56.400 -0.007 0.000 0.818 26 E CB -0.177 29.517 29.700 -0.009 0.000 0.758 26 E HN 0.328 nan 8.360 nan 0.000 0.467 27 K N 1.301 121.699 120.400 -0.003 0.000 2.005 27 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 27 K C 2.278 178.877 176.600 -0.001 0.000 1.044 27 K CA 1.093 57.378 56.287 -0.003 0.000 0.942 27 K CB -0.525 31.974 32.500 -0.003 0.000 0.727 27 K HN 0.124 nan 8.250 nan 0.000 0.439 28 V N 2.167 122.081 119.914 -0.000 0.000 2.370 28 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 28 V C 2.531 178.627 176.094 0.003 0.000 1.068 28 V CA 1.624 63.924 62.300 0.001 0.000 1.061 28 V CB -0.490 31.334 31.823 0.002 0.000 0.656 28 V HN 0.221 nan 8.190 nan 0.000 0.455 29 L N 0.964 122.189 121.223 0.003 0.000 2.093 29 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 29 L C 2.369 179.241 176.870 0.004 0.000 1.085 29 L CA 2.280 57.123 54.840 0.006 0.000 0.755 29 L CB -1.207 40.855 42.059 0.005 0.000 0.904 29 L HN 0.286 nan 8.230 nan 0.000 0.435 30 G N -1.213 107.588 108.800 0.001 0.000 2.433 30 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 30 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 30 G C 1.279 176.179 174.900 0.000 0.000 1.186 30 G CA 0.800 45.900 45.100 -0.000 0.000 0.779 30 G HN 0.398 nan 8.290 nan 0.000 0.543 31 D N 1.065 121.464 120.400 -0.000 0.000 2.172 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 31 D C 1.639 177.939 176.300 -0.000 0.000 0.999 31 D CA 0.828 54.828 54.000 -0.001 0.000 0.856 31 D CB -0.284 40.515 40.800 -0.001 0.000 0.934 31 D HN 0.302 nan 8.370 nan 0.000 0.453 32 N N 0.961 119.661 118.700 0.001 0.000 2.362 32 N HA -0.016 4.724 4.740 -0.000 0.000 0.211 32 N C -0.501 175.010 175.510 0.002 0.000 1.170 32 N CA 0.064 53.115 53.050 0.002 0.000 0.828 32 N CB 0.275 38.764 38.487 0.004 0.000 1.034 32 N HN 0.227 nan 8.380 nan 0.000 0.475 33 K N 0.894 121.295 120.400 0.001 0.000 4.418 33 K HA -0.166 4.154 4.320 -0.000 0.000 0.285 33 K C -0.794 175.807 176.600 0.003 0.000 0.874 33 K CA 0.635 56.922 56.287 0.001 0.000 0.844 33 K CB -1.312 31.188 32.500 0.000 0.000 1.691 33 K HN 0.365 nan 8.250 nan 0.000 0.433 34 I N 0.622 121.194 120.570 0.003 0.000 2.447 34 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 34 I C 0.516 176.634 176.117 0.002 0.000 1.023 34 I CA -1.017 60.286 61.300 0.005 0.000 1.083 34 I CB 1.911 39.917 38.000 0.010 0.000 1.245 34 I HN 0.338 nan 8.210 nan 0.000 0.434 35 A N 6.704 129.524 122.820 0.001 0.000 2.537 35 A HA 0.312 4.632 4.320 -0.000 0.000 0.260 35 A C -0.650 176.931 177.584 -0.006 0.000 1.082 35 A CA 0.314 52.349 52.037 -0.003 0.000 0.765 35 A CB -0.076 18.922 19.000 -0.003 0.000 1.019 35 A HN 0.551 nan 8.150 nan 0.000 0.507 36 L N 4.125 125.343 121.223 -0.009 0.000 2.349 36 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 36 L C -0.043 176.816 176.870 -0.018 0.000 0.996 36 L CA -0.189 54.643 54.840 -0.014 0.000 0.825 36 L CB 1.439 43.490 42.059 -0.012 0.000 1.243 36 L HN 0.798 nan 8.230 nan 0.000 0.412 37 R N 3.350 123.835 120.500 -0.025 0.000 2.720 37 R HA 0.881 5.221 4.340 -0.000 0.000 0.272 37 R C -1.294 174.982 176.300 -0.041 0.000 0.991 37 R CA -1.026 55.056 56.100 -0.030 0.000 1.010 37 R CB 2.153 32.434 30.300 -0.032 0.000 1.141 37 R HN 0.420 nan 8.270 nan 0.000 0.494 38 V N 2.389 122.276 119.914 -0.046 0.000 2.789 38 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 38 V C -0.898 175.150 176.094 -0.077 0.000 1.073 38 V CA -0.756 61.511 62.300 -0.055 0.000 0.921 38 V CB 1.907 33.706 31.823 -0.041 0.000 1.009 38 V HN 0.505 nan 8.190 nan 0.000 0.426 39 L N 2.511 123.678 121.223 -0.094 0.000 2.251 39 L HA 0.897 5.237 4.340 -0.000 0.000 0.244 39 L C -0.091 176.719 176.870 -0.100 0.000 1.095 39 L CA 0.123 54.883 54.840 -0.133 0.000 0.910 39 L CB 2.545 44.486 42.059 -0.197 0.000 1.516 39 L HN 0.737 nan 8.230 nan 0.000 0.429 72 A N 1.684 124.566 122.820 0.103 0.000 2.666 72 A HA 0.319 4.639 4.320 -0.000 0.000 0.289 72 A C 1.094 178.699 177.584 0.034 0.000 1.478 72 A CA 0.831 52.896 52.037 0.046 0.000 1.079 72 A CB -0.802 18.210 19.000 0.020 0.000 1.015 72 A HN 0.430 nan 8.150 nan 0.000 0.582 73 A N 4.125 126.956 122.820 0.018 0.000 3.004 73 A HA 0.424 4.744 4.320 -0.000 0.000 0.286 73 A C 0.154 177.730 177.584 -0.014 0.000 1.632 73 A CA -0.466 51.570 52.037 -0.002 0.000 1.339 73 A CB -0.495 18.488 19.000 -0.029 0.000 1.136 73 A HN 0.814 nan 8.150 nan 0.000 0.577 74 D N 0.044 120.440 120.400 -0.007 0.000 2.356 74 D HA 0.477 5.117 4.640 -0.000 0.000 0.258 74 D C 1.595 177.888 176.300 -0.011 0.000 1.279 74 D CA 0.972 54.965 54.000 -0.012 0.000 1.016 74 D CB 0.273 41.068 40.800 -0.008 0.000 1.107 74 D HN 0.561 nan 8.370 nan 0.000 0.544 75 G N -1.348 107.447 108.800 -0.009 0.000 4.039 75 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.220 75 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.220 75 G C 0.705 175.601 174.900 -0.006 0.000 1.391 75 G CA 0.298 45.394 45.100 -0.007 0.000 0.920 75 G HN 0.727 nan 8.290 nan 0.000 0.599 76 C N 2.043 121.338 119.300 -0.009 0.000 2.939 76 C HA 0.389 4.849 4.460 -0.000 0.000 0.377 76 C C 2.094 177.084 174.990 -0.001 0.000 1.266 76 C CA 1.243 60.256 59.018 -0.008 0.000 1.931 76 C CB 0.245 27.974 27.740 -0.018 0.000 2.591 76 C HN 0.859 nan 8.230 nan 0.000 0.733 77 E N -0.761 119.445 120.200 0.010 0.000 2.391 77 E HA 0.266 4.616 4.350 -0.000 0.000 0.206 77 E C 0.064 176.688 176.600 0.040 0.000 0.851 77 E CA 0.032 56.449 56.400 0.029 0.000 1.059 77 E CB 0.230 29.957 29.700 0.045 0.000 1.065 77 E HN 0.550 nan 8.360 nan 0.000 0.512 78 L N 0.799 122.037 121.223 0.024 0.000 2.341 78 L HA 0.509 4.849 4.340 -0.000 0.000 0.254 78 L C -1.637 175.199 176.870 -0.057 0.000 1.040 78 L CA -1.052 53.785 54.840 -0.004 0.000 0.837 78 L CB 2.623 44.698 42.059 0.027 0.000 1.425 78 L HN -0.099 nan 8.230 nan 0.000 0.414 79 V N 4.105 123.952 119.914 -0.112 0.000 2.380 79 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 79 V C -0.215 175.774 176.094 -0.175 0.000 1.011 79 V CA -0.547 61.670 62.300 -0.139 0.000 0.826 79 V CB 1.022 32.743 31.823 -0.169 0.000 1.040 79 V HN 0.601 nan 8.190 nan 0.000 0.441 80 L N 4.383 125.527 121.223 -0.132 0.000 2.453 80 L HA 0.721 5.061 4.340 -0.000 0.000 0.261 80 L C -0.347 176.444 176.870 -0.131 0.000 1.179 80 L CA 0.400 55.164 54.840 -0.127 0.000 0.813 80 L CB 1.865 43.876 42.059 -0.081 0.000 1.110 80 L HN 0.496 nan 8.230 nan 0.000 0.466 81 V N 4.351 124.196 119.914 -0.115 0.000 2.924 81 V HA 0.397 4.517 4.120 -0.000 0.000 0.300 81 V C -1.617 174.450 176.094 -0.044 0.000 1.227 81 V CA -0.686 61.554 62.300 -0.099 0.000 0.954 81 V CB 2.317 34.037 31.823 -0.171 0.000 1.055 81 V HN 0.588 nan 8.190 nan 0.000 0.429 82 L N 7.283 128.490 121.223 -0.027 0.000 2.345 82 L HA 1.040 5.380 4.340 -0.000 0.000 0.274 82 L C 0.583 177.452 176.870 -0.002 0.000 0.999 82 L CA 1.120 55.954 54.840 -0.010 0.000 0.849 82 L CB 1.022 43.075 42.059 -0.010 0.000 1.220 82 L HN 1.115 nan 8.230 nan 0.000 0.422 83 G N 1.225 110.022 108.800 -0.005 0.000 2.498 83 G HA2 0.510 4.470 3.960 -0.000 0.000 0.181 83 G HA3 0.510 4.470 3.960 -0.000 0.000 0.181 83 G C -0.739 174.137 174.900 -0.041 0.000 1.169 83 G CA 0.067 45.148 45.100 -0.031 0.000 0.992 83 G HN 0.697 nan 8.290 nan 0.000 0.490 84 G N -1.214 107.550 108.800 -0.060 0.000 2.820 84 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 84 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 84 G C 0.113 175.035 174.900 0.036 0.000 1.323 84 G CA 0.442 45.512 45.100 -0.049 0.000 1.055 84 G HN 0.307 nan 8.290 nan 0.000 0.520 85 D N -0.150 120.266 120.400 0.027 0.000 2.178 85 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 85 D C 2.466 178.854 176.300 0.145 0.000 0.980 85 D CA 1.520 55.574 54.000 0.090 0.000 0.842 85 D CB -0.352 40.480 40.800 0.054 0.000 0.948 85 D HN 0.427 nan 8.370 nan 0.000 0.472 86 G N 0.652 109.497 108.800 0.075 0.000 2.459 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 86 G C 1.720 176.680 174.900 0.101 0.000 1.183 86 G CA 1.662 46.808 45.100 0.076 0.000 0.776 86 G HN 0.215 nan 8.290 nan 0.000 0.552 87 T N 0.859 115.463 114.554 0.083 0.000 2.652 87 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 87 T C 1.951 176.691 174.700 0.067 0.000 1.039 87 T CA 1.311 63.462 62.100 0.084 0.000 1.153 87 T CB -0.424 68.480 68.868 0.059 0.000 0.863 87 T HN 0.240 nan 8.240 nan 0.000 0.428 88 F N 1.665 121.601 119.950 -0.023 0.000 2.087 88 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 88 F C 1.963 177.749 175.800 -0.023 0.000 1.100 88 F CA 1.324 59.295 58.000 -0.048 0.000 1.226 88 F CB -0.452 38.516 39.000 -0.052 0.000 0.983 88 F HN 0.062 nan 8.300 nan 0.000 0.479 89 L N -0.304 121.071 121.223 0.253 0.000 2.012 89 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 89 L C 2.746 179.660 176.870 0.073 0.000 1.073 89 L CA 1.335 56.294 54.840 0.198 0.000 0.748 89 L CB -0.775 41.394 42.059 0.183 0.000 0.891 89 L HN 0.053 nan 8.230 nan 0.000 0.431 90 R N 0.549 121.075 120.500 0.044 0.000 2.080 90 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 90 R C 2.239 178.527 176.300 -0.021 0.000 1.137 90 R CA 1.974 58.095 56.100 0.034 0.000 0.943 90 R CB -0.887 29.430 30.300 0.028 0.000 0.846 90 R HN 0.377 nan 8.270 nan 0.000 0.431 91 A N 0.683 123.430 122.820 -0.123 0.000 1.869 91 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 91 A C 2.404 179.850 177.584 -0.229 0.000 1.203 91 A CA 2.743 54.648 52.037 -0.219 0.000 0.638 91 A CB -1.143 17.633 19.000 -0.373 0.000 0.831 91 A HN 0.488 nan 8.150 nan 0.000 0.450 92 A N -0.888 121.743 122.820 -0.314 0.000 2.032 92 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 92 A C 1.972 179.597 177.584 0.069 0.000 1.165 92 A CA 1.996 53.926 52.037 -0.177 0.000 0.645 92 A CB -0.573 18.397 19.000 -0.049 0.000 0.807 92 A HN 0.728 nan 8.150 nan 0.000 0.453 93 E N -0.308 119.986 120.200 0.156 0.000 2.031 93 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 93 E C 1.925 178.577 176.600 0.086 0.000 0.994 93 E CA 1.349 57.923 56.400 0.291 0.000 0.800 93 E CB -0.207 29.650 29.700 0.261 0.000 0.752 93 E HN 0.662 nan 8.360 nan 0.000 0.447 94 L N 0.325 121.560 121.223 0.020 0.000 2.017 94 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 94 L C 2.635 179.466 176.870 -0.065 0.000 1.073 94 L CA 1.193 56.020 54.840 -0.023 0.000 0.745 94 L CB -0.483 41.550 42.059 -0.044 0.000 0.894 94 L HN 0.180 nan 8.230 nan 0.000 0.432 95 A N 0.269 123.031 122.820 -0.095 0.000 1.940 95 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 95 A C 2.359 179.876 177.584 -0.111 0.000 1.176 95 A CA 2.025 53.995 52.037 -0.112 0.000 0.631 95 A CB -0.554 18.351 19.000 -0.158 0.000 0.814 95 A HN 0.352 nan 8.150 nan 0.000 0.446 96 R N 0.658 121.074 120.500 -0.140 0.000 2.091 96 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 96 R C 1.743 177.899 176.300 -0.242 0.000 1.136 96 R CA 2.327 58.271 56.100 -0.261 0.000 0.959 96 R CB -0.903 29.061 30.300 -0.561 0.000 0.856 96 R HN 0.749 nan 8.270 nan 0.000 0.437 97 N N -0.256 118.337 118.700 -0.179 0.000 2.058 97 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 97 N C 1.750 177.206 175.510 -0.090 0.000 1.037 97 N CA 1.312 54.286 53.050 -0.126 0.000 0.848 97 N CB -0.297 38.151 38.487 -0.065 0.000 1.021 97 N HN 0.342 nan 8.380 nan 0.000 0.422 98 A N 0.379 123.156 122.820 -0.072 0.000 1.972 98 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 98 A C 1.235 178.789 177.584 -0.051 0.000 1.169 98 A CA 1.263 53.269 52.037 -0.052 0.000 0.635 98 A CB -0.332 18.641 19.000 -0.046 0.000 0.810 98 A HN 0.278 nan 8.150 nan 0.000 0.446 99 S N -1.620 114.042 115.700 -0.063 0.000 4.035 99 S HA -0.109 4.360 4.470 -0.000 0.000 0.339 99 S C -0.200 174.384 174.600 -0.026 0.000 1.040 99 S CA 0.597 58.768 58.200 -0.048 0.000 0.972 99 S CB -2.431 60.746 63.200 -0.039 0.000 0.855 99 S HN 1.619 nan 8.310 nan 0.000 0.496 100 I N -2.407 118.144 120.570 -0.032 0.000 2.802 100 I HA 0.776 4.946 4.170 -0.000 0.000 0.298 100 I C -2.850 173.250 176.117 -0.029 0.000 1.176 100 I CA -2.988 58.303 61.300 -0.016 0.000 1.025 100 I CB 1.894 39.882 38.000 -0.020 0.000 1.243 100 I HN -0.054 nan 8.210 nan 0.000 0.424 101 P HA 0.131 nan 4.420 nan 0.000 0.267 101 P C -0.663 176.555 177.300 -0.136 0.000 1.201 101 P CA -0.026 63.055 63.100 -0.032 0.000 0.775 101 P CB 0.717 32.440 31.700 0.039 0.000 0.854 102 V N 2.408 122.183 119.914 -0.232 0.000 3.103 102 V HA 0.738 4.858 4.120 -0.000 0.000 0.318 102 V C -0.326 175.563 176.094 -0.341 0.000 1.114 102 V CA -0.696 61.385 62.300 -0.365 0.000 1.020 102 V CB 1.734 33.194 31.823 -0.605 0.000 1.085 102 V HN 0.386 nan 8.190 nan 0.000 0.446 103 L N 1.094 122.126 121.223 -0.318 0.000 2.643 103 L HA 0.863 5.203 4.340 -0.000 0.000 0.257 103 L C -0.484 176.325 176.870 -0.103 0.000 0.922 103 L CA 0.293 55.019 54.840 -0.190 0.000 0.909 103 L CB 1.438 43.343 42.059 -0.256 0.000 1.424 103 L HN 0.933 nan 8.230 nan 0.000 0.422 104 G N 2.222 111.049 108.800 0.044 0.000 2.658 104 G HA2 0.731 4.691 3.960 -0.000 0.000 0.292 104 G HA3 0.731 4.691 3.960 -0.000 0.000 0.292 104 G C -1.887 173.038 174.900 0.041 0.000 1.320 104 G CA -0.709 44.441 45.100 0.082 0.000 0.933 104 G HN 0.709 nan 8.290 nan 0.000 0.476 105 V N 1.161 121.091 119.914 0.027 0.000 2.498 105 V HA 0.251 4.370 4.120 -0.000 0.000 0.283 105 V C -0.043 176.047 176.094 -0.008 0.000 1.015 105 V CA -1.100 61.201 62.300 0.002 0.000 0.867 105 V CB 1.107 32.926 31.823 -0.006 0.000 1.025 105 V HN 0.786 nan 8.190 nan 0.000 0.441 106 N N 3.652 122.338 118.700 -0.024 0.000 2.359 106 N HA 0.123 4.863 4.740 -0.000 0.000 0.261 106 N C 0.610 176.092 175.510 -0.047 0.000 1.267 106 N CA 0.129 53.151 53.050 -0.047 0.000 0.864 106 N CB 1.193 39.630 38.487 -0.083 0.000 1.063 106 N HN 0.566 nan 8.380 nan 0.000 0.474 107 L N 2.090 123.283 121.223 -0.049 0.000 2.265 107 L HA 0.149 4.489 4.340 -0.000 0.000 0.195 107 L C 2.120 178.957 176.870 -0.056 0.000 1.083 107 L CA 0.546 55.359 54.840 -0.044 0.000 0.798 107 L CB -0.564 41.473 42.059 -0.036 0.000 0.989 107 L HN 0.604 nan 8.230 nan 0.000 0.472 108 G N -0.013 108.744 108.800 -0.072 0.000 2.558 108 G HA2 0.083 4.043 3.960 -0.000 0.000 0.218 108 G HA3 0.083 4.043 3.960 -0.000 0.000 0.218 108 G C 0.545 175.392 174.900 -0.087 0.000 1.567 108 G CA -0.158 44.897 45.100 -0.076 0.000 0.950 108 G HN 0.064 nan 8.290 nan 0.000 0.517 109 R N -0.650 119.788 120.500 -0.104 0.000 2.517 109 R HA 0.541 4.881 4.340 -0.000 0.000 0.250 109 R C 0.097 176.302 176.300 -0.158 0.000 1.213 109 R CA -0.541 55.485 56.100 -0.124 0.000 1.146 109 R CB 0.469 30.697 30.300 -0.121 0.000 1.279 109 R HN 0.254 nan 8.270 nan 0.000 0.597 110 I N 0.067 120.509 120.570 -0.213 0.000 2.638 110 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 110 I C 0.632 176.531 176.117 -0.363 0.000 1.088 110 I CA 0.101 61.219 61.300 -0.303 0.000 1.397 110 I CB 1.150 38.914 38.000 -0.393 0.000 1.414 110 I HN 0.624 nan 8.210 nan 0.000 0.566 111 G N 3.766 112.332 108.800 -0.390 0.000 2.731 111 G HA2 0.503 4.463 3.960 -0.000 0.000 0.298 111 G HA3 0.503 4.463 3.960 -0.000 0.000 0.298 111 G C -0.454 174.225 174.900 -0.368 0.000 1.424 111 G CA -0.459 44.437 45.100 -0.341 0.000 1.029 111 G HN 0.477 nan 8.290 nan 0.000 0.518 112 F N 1.012 120.893 119.950 -0.115 0.000 2.802 112 F HA 0.180 4.706 4.527 -0.000 0.000 0.300 112 F C 2.124 177.879 175.800 -0.075 0.000 1.168 112 F CA 0.312 58.275 58.000 -0.061 0.000 1.433 112 F CB 0.037 39.045 39.000 0.012 0.000 1.115 112 F HN 0.264 nan 8.300 nan 0.000 0.582 113 L N -0.730 120.482 121.223 -0.019 0.000 2.298 113 L HA 0.258 4.598 4.340 -0.000 0.000 0.209 113 L C 1.644 178.346 176.870 -0.280 0.000 1.084 113 L CA -0.087 54.621 54.840 -0.220 0.000 0.816 113 L CB -0.637 41.019 42.059 -0.671 0.000 0.967 113 L HN 0.020 nan 8.230 nan 0.000 0.460 114 A N 0.198 122.920 122.820 -0.164 0.000 2.466 114 A HA 0.034 4.354 4.320 -0.000 0.000 0.238 114 A C 1.043 178.630 177.584 0.004 0.000 1.074 114 A CA 0.005 52.009 52.037 -0.056 0.000 0.774 114 A CB 0.364 19.338 19.000 -0.043 0.000 1.015 114 A HN 0.171 nan 8.150 nan 0.000 0.498 115 E N -0.428 119.789 120.200 0.029 0.000 2.340 115 E HA 0.317 4.667 4.350 -0.000 0.000 0.198 115 E C 0.439 177.047 176.600 0.013 0.000 0.961 115 E CA 1.103 57.527 56.400 0.041 0.000 0.905 115 E CB 0.630 30.356 29.700 0.043 0.000 0.884 115 E HN 0.771 nan 8.360 nan 0.000 0.491 116 A N 0.514 123.335 122.820 0.000 0.000 2.594 116 A HA 0.493 4.812 4.320 -0.000 0.000 0.291 116 A C -0.270 177.304 177.584 -0.017 0.000 1.105 116 A CA -0.703 51.331 52.037 -0.005 0.000 0.694 116 A CB 1.646 20.651 19.000 0.008 0.000 1.291 116 A HN -0.169 nan 8.150 nan 0.000 0.410 117 E N -0.170 120.017 120.200 -0.021 0.000 2.849 117 E HA 0.491 4.841 4.350 -0.000 0.000 0.257 117 E C 1.175 177.763 176.600 -0.019 0.000 1.306 117 E CA 0.192 56.573 56.400 -0.031 0.000 1.058 117 E CB 0.711 30.388 29.700 -0.038 0.000 1.249 117 E HN 0.748 nan 8.360 nan 0.000 0.638 118 A N 0.231 123.037 122.820 -0.023 0.000 2.208 118 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 118 A C 0.981 178.560 177.584 -0.009 0.000 1.161 118 A CA 0.655 52.682 52.037 -0.016 0.000 0.782 118 A CB -0.115 18.872 19.000 -0.021 0.000 0.816 118 A HN 0.309 nan 8.150 nan 0.000 0.477 119 E N -0.596 119.599 120.200 -0.008 0.000 2.476 119 E HA 0.379 4.729 4.350 -0.000 0.000 0.196 119 E C 0.716 177.320 176.600 0.006 0.000 1.029 119 E CA 0.657 57.056 56.400 -0.002 0.000 0.896 119 E CB 0.471 30.168 29.700 -0.005 0.000 1.012 119 E HN 0.430 nan 8.360 nan 0.000 0.475 120 A N 0.418 123.245 122.820 0.011 0.000 2.676 120 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 120 A C 1.095 178.698 177.584 0.032 0.000 1.132 120 A CA -0.301 51.752 52.037 0.026 0.000 0.972 120 A CB -0.532 18.487 19.000 0.031 0.000 1.197 120 A HN 0.150 nan 8.150 nan 0.000 0.524 121 I N 0.421 121.003 120.570 0.020 0.000 2.076 121 I HA -0.293 3.877 4.170 -0.000 0.000 0.237 121 I C 2.221 178.355 176.117 0.028 0.000 1.059 121 I CA 2.083 63.394 61.300 0.019 0.000 1.317 121 I CB -0.588 37.417 38.000 0.009 0.000 1.037 121 I HN 0.460 nan 8.210 nan 0.000 0.398 122 D N 2.093 122.506 120.400 0.021 0.000 2.106 122 D HA -0.233 4.406 4.640 -0.000 0.000 0.191 122 D C 2.109 178.426 176.300 0.029 0.000 0.997 122 D CA 1.489 55.500 54.000 0.018 0.000 0.834 122 D CB -0.687 40.118 40.800 0.009 0.000 0.956 122 D HN 0.386 nan 8.370 nan 0.000 0.448 123 A N 0.517 123.363 122.820 0.043 0.000 1.915 123 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 123 A C 2.447 180.131 177.584 0.167 0.000 1.198 123 A CA 2.569 54.654 52.037 0.079 0.000 0.647 123 A CB -1.242 17.815 19.000 0.095 0.000 0.825 123 A HN 0.258 nan 8.150 nan 0.000 0.456 124 V N -0.371 119.632 119.914 0.148 0.000 2.323 124 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 124 V C 2.365 178.547 176.094 0.147 0.000 1.041 124 V CA 1.902 64.309 62.300 0.178 0.000 1.025 124 V CB -0.415 31.457 31.823 0.082 0.000 0.656 124 V HN 0.571 nan 8.190 nan 0.000 0.451 125 L N 0.196 121.466 121.223 0.078 0.000 2.129 125 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 125 L C 2.608 179.510 176.870 0.055 0.000 1.087 125 L CA 2.392 57.266 54.840 0.056 0.000 0.757 125 L CB -0.480 41.597 42.059 0.029 0.000 0.896 125 L HN 0.520 nan 8.230 nan 0.000 0.434 126 E N -1.070 119.143 120.200 0.022 0.000 2.106 126 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 126 E C 2.086 178.645 176.600 -0.069 0.000 0.984 126 E CA 0.840 57.206 56.400 -0.058 0.000 0.806 126 E CB 0.138 29.752 29.700 -0.143 0.000 0.750 126 E HN 0.541 nan 8.360 nan 0.000 0.458 127 H N -0.816 118.314 119.070 0.100 0.000 2.470 127 H HA -0.016 4.540 4.556 -0.000 0.000 0.289 127 H C 2.179 177.671 175.328 0.274 0.000 1.033 127 H CA 0.977 57.125 56.048 0.166 0.000 1.331 127 H CB 0.393 30.278 29.762 0.206 0.000 1.414 127 H HN 0.113 nan 8.280 nan 0.000 0.545 128 V N 1.315 121.426 119.914 0.329 0.000 2.307 128 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 128 V C 2.857 179.083 176.094 0.220 0.000 1.045 128 V CA 1.634 64.122 62.300 0.313 0.000 1.024 128 V CB -0.658 31.252 31.823 0.144 0.000 0.651 128 V HN 0.319 nan 8.190 nan 0.000 0.449 129 V N -0.804 119.180 119.914 0.117 0.000 2.453 129 V HA -0.014 4.106 4.120 -0.000 0.000 0.247 129 V C 2.469 178.584 176.094 0.035 0.000 1.048 129 V CA 1.663 63.999 62.300 0.060 0.000 1.049 129 V CB -1.342 30.497 31.823 0.028 0.000 0.672 129 V HN 0.376 nan 8.190 nan 0.000 0.457 130 A N -1.106 121.730 122.820 0.028 0.000 2.014 130 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 130 A C 1.485 179.039 177.584 -0.050 0.000 1.163 130 A CA 1.054 53.084 52.037 -0.010 0.000 0.652 130 A CB -0.569 18.415 19.000 -0.027 0.000 0.808 130 A HN 0.758 nan 8.150 nan 0.000 0.449 131 Q N -0.803 118.947 119.800 -0.084 0.000 2.460 131 Q HA -0.211 4.129 4.340 -0.000 0.000 0.311 131 Q C -0.525 175.225 176.000 -0.417 0.000 1.396 131 Q CA 0.681 56.247 55.803 -0.396 0.000 0.838 131 Q CB -1.317 27.273 28.738 -0.245 0.000 1.140 131 Q HN 0.981 nan 8.270 nan 0.000 0.415 132 D N -1.591 118.649 120.400 -0.266 0.000 2.433 132 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 132 D C 0.295 176.561 176.300 -0.057 0.000 1.114 132 D CA -0.086 53.854 54.000 -0.101 0.000 0.837 132 D CB -0.215 40.625 40.800 0.066 0.000 0.984 132 D HN 0.518 nan 8.370 nan 0.000 0.505 133 Y N 0.258 120.608 120.300 0.085 0.000 2.379 133 Y HA 0.426 4.975 4.550 -0.000 0.000 0.337 133 Y C 0.887 176.809 175.900 0.035 0.000 1.238 133 Y CA -1.479 56.635 58.100 0.024 0.000 1.405 133 Y CB 0.643 39.111 38.460 0.014 0.000 1.310 133 Y HN -0.251 nan 8.280 nan 0.000 0.569 134 R N 1.302 121.951 120.500 0.250 0.000 2.582 134 R HA 0.542 4.881 4.340 -0.000 0.000 0.271 134 R C -1.582 174.874 176.300 0.260 0.000 1.078 134 R CA -0.554 55.658 56.100 0.187 0.000 1.127 134 R CB 0.763 31.138 30.300 0.125 0.000 1.038 134 R HN 0.745 nan 8.270 nan 0.000 0.500 135 V N 4.796 124.828 119.914 0.197 0.000 2.340 135 V HA 0.177 4.297 4.120 -0.000 0.000 0.277 135 V C -0.765 175.422 176.094 0.155 0.000 1.017 135 V CA -0.624 61.797 62.300 0.202 0.000 0.820 135 V CB 0.916 32.851 31.823 0.187 0.000 1.028 135 V HN 0.867 nan 8.190 nan 0.000 0.436 136 E N 1.625 121.928 120.200 0.171 0.000 2.158 136 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 136 E C -1.213 175.475 176.600 0.147 0.000 0.911 136 E CA -0.923 55.553 56.400 0.127 0.000 0.767 136 E CB 1.784 31.537 29.700 0.090 0.000 1.120 136 E HN 0.447 nan 8.360 nan 0.000 0.405 137 D N 2.242 122.707 120.400 0.109 0.000 2.443 137 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 137 D C -0.464 175.873 176.300 0.062 0.000 1.136 137 D CA 0.381 54.447 54.000 0.111 0.000 0.879 137 D CB 0.637 41.482 40.800 0.075 0.000 1.195 137 D HN 0.291 nan 8.370 nan 0.000 0.443 138 R N 1.808 122.357 120.500 0.082 0.000 2.562 138 R HA 0.386 4.726 4.340 -0.000 0.000 0.298 138 R C -0.602 175.712 176.300 0.023 0.000 0.961 138 R CA -1.052 55.013 56.100 -0.058 0.000 0.881 138 R CB 1.190 31.302 30.300 -0.314 0.000 1.159 138 R HN 0.476 nan 8.270 nan 0.000 0.450 139 L N 3.855 125.067 121.223 -0.017 0.000 2.601 139 L HA 0.053 4.393 4.340 -0.000 0.000 0.277 139 L C -0.461 176.456 176.870 0.079 0.000 1.219 139 L CA 0.814 55.669 54.840 0.025 0.000 0.915 139 L CB 0.477 42.532 42.059 -0.006 0.000 1.160 139 L HN 0.760 nan 8.230 nan 0.000 0.494 140 T N 3.255 117.883 114.554 0.125 0.000 2.893 140 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 140 T C -0.345 174.460 174.700 0.174 0.000 1.028 140 T CA -1.002 61.219 62.100 0.202 0.000 0.995 140 T CB 1.427 70.487 68.868 0.320 0.000 1.051 140 T HN 0.487 nan 8.240 nan 0.000 0.470 141 L N 1.720 123.052 121.223 0.182 0.000 2.334 141 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 141 L C -0.198 176.779 176.870 0.179 0.000 1.075 141 L CA -0.762 54.161 54.840 0.138 0.000 0.804 141 L CB 1.042 43.152 42.059 0.084 0.000 1.174 141 L HN 0.731 nan 8.230 nan 0.000 0.438 142 D N 2.083 122.564 120.400 0.134 0.000 2.477 142 D HA 0.278 4.918 4.640 -0.000 0.000 0.239 142 D C -0.771 175.587 176.300 0.096 0.000 1.102 142 D CA -0.338 53.745 54.000 0.138 0.000 0.901 142 D CB 1.117 41.982 40.800 0.108 0.000 1.026 142 D HN 0.055 nan 8.370 nan 0.000 0.515 143 V N 3.344 123.313 119.914 0.092 0.000 2.455 143 V HA 0.323 4.443 4.120 -0.000 0.000 0.273 143 V C 0.477 176.602 176.094 0.053 0.000 1.045 143 V CA -0.603 61.731 62.300 0.056 0.000 0.976 143 V CB 1.176 33.018 31.823 0.031 0.000 0.993 143 V HN 0.247 nan 8.190 nan 0.000 0.475 144 V N 5.583 125.521 119.914 0.040 0.000 2.540 144 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 144 V C -0.171 175.935 176.094 0.020 0.000 1.035 144 V CA -0.583 61.736 62.300 0.033 0.000 0.873 144 V CB 2.219 34.061 31.823 0.033 0.000 0.992 144 V HN 0.646 nan 8.190 nan 0.000 0.428 145 V N 5.583 125.506 119.914 0.015 0.000 2.370 145 V HA 0.566 4.686 4.120 -0.000 0.000 0.283 145 V C 0.058 176.156 176.094 0.007 0.000 1.023 145 V CA -0.627 61.677 62.300 0.007 0.000 0.857 145 V CB 1.449 33.272 31.823 -0.000 0.000 0.985 145 V HN 0.835 nan 8.190 nan 0.000 0.443 146 R N 3.827 124.330 120.500 0.005 0.000 2.480 146 R HA 0.577 4.917 4.340 -0.000 0.000 0.306 146 R C -0.967 175.334 176.300 0.001 0.000 0.958 146 R CA -0.536 55.567 56.100 0.004 0.000 0.861 146 R CB 1.793 32.097 30.300 0.006 0.000 1.171 146 R HN 0.831 nan 8.270 nan 0.000 0.445 147 Q N 2.458 122.258 119.800 0.000 0.000 2.292 147 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 147 Q C 0.052 176.051 176.000 -0.002 0.000 1.024 147 Q CA 0.231 56.032 55.803 -0.002 0.000 0.768 147 Q CB 1.736 30.472 28.738 -0.004 0.000 1.250 147 Q HN 0.924 nan 8.270 nan 0.000 0.447 148 G N 2.529 111.327 108.800 -0.002 0.000 2.168 148 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 148 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 148 G C 0.726 175.625 174.900 -0.000 0.000 0.997 148 G CA 0.464 45.562 45.100 -0.002 0.000 0.708 148 G HN 1.812 nan 8.290 nan 0.000 0.520 149 G N -1.758 107.043 108.800 0.001 0.000 2.141 149 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 149 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 149 G C 0.183 175.085 174.900 0.003 0.000 0.982 149 G CA 0.852 45.953 45.100 0.002 0.000 0.662 149 G HN 1.088 nan 8.290 nan 0.000 0.527 150 R N -0.233 120.269 120.500 0.003 0.000 2.393 150 R HA 0.502 4.842 4.340 -0.000 0.000 0.315 150 R C 0.669 176.972 176.300 0.005 0.000 0.952 150 R CA -1.033 55.069 56.100 0.004 0.000 0.842 150 R CB 1.207 31.509 30.300 0.002 0.000 1.163 150 R HN 0.240 nan 8.270 nan 0.000 0.450 151 I N 4.291 124.865 120.570 0.007 0.000 3.051 151 I HA -0.174 3.996 4.170 -0.000 0.000 0.290 151 I C 1.402 177.524 176.117 0.008 0.000 1.166 151 I CA 0.241 61.547 61.300 0.010 0.000 1.479 151 I CB 0.158 38.166 38.000 0.014 0.000 1.505 151 I HN 0.565 nan 8.210 nan 0.000 0.654 152 V N 5.078 124.995 119.914 0.005 0.000 2.667 152 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 152 V C 1.017 177.113 176.094 0.004 0.000 1.065 152 V CA 1.489 63.790 62.300 0.002 0.000 1.083 152 V CB -0.699 31.123 31.823 -0.001 0.000 0.692 152 V HN 0.812 nan 8.190 nan 0.000 0.468 153 N N -0.932 117.772 118.700 0.007 0.000 3.243 153 N HA 0.520 5.260 4.740 -0.000 0.000 0.280 153 N C -1.097 174.426 175.510 0.022 0.000 1.545 153 N CA -0.598 52.458 53.050 0.010 0.000 0.854 153 N CB 2.384 40.872 38.487 0.001 0.000 1.612 153 N HN 0.146 nan 8.380 nan 0.000 0.577 154 R N -0.660 119.860 120.500 0.033 0.000 2.692 154 R HA 0.737 5.077 4.340 -0.000 0.000 0.269 154 R C -1.194 175.153 176.300 0.079 0.000 1.030 154 R CA -0.347 55.785 56.100 0.055 0.000 0.882 154 R CB 0.991 31.327 30.300 0.060 0.000 1.250 154 R HN 0.733 nan 8.270 nan 0.000 0.465 155 G N 0.997 109.864 108.800 0.112 0.000 2.550 155 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 155 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 155 G C -2.157 172.889 174.900 0.243 0.000 1.402 155 G CA -0.291 44.900 45.100 0.150 0.000 0.784 155 G HN 0.716 nan 8.290 nan 0.000 0.482 156 W N -0.749 120.573 121.300 0.037 0.000 3.363 156 W HA 0.808 5.467 4.660 -0.000 0.000 0.306 156 W C -1.205 175.350 176.519 0.061 0.000 1.253 156 W CA -1.360 56.013 57.345 0.047 0.000 1.195 156 W CB 1.076 30.564 29.460 0.047 0.000 1.366 156 W HN 1.464 nan 8.180 nan 0.000 0.551 157 A N 2.951 125.644 122.820 -0.213 0.000 2.475 157 A HA 0.714 5.034 4.320 -0.000 0.000 0.301 157 A C -1.117 176.417 177.584 -0.084 0.000 1.059 157 A CA -0.477 51.330 52.037 -0.383 0.000 0.710 157 A CB 2.191 21.087 19.000 -0.173 0.000 1.288 157 A HN 0.929 nan 8.150 nan 0.000 0.408 158 L N 1.048 122.214 121.223 -0.096 0.000 2.609 158 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 158 L C 1.192 178.129 176.870 0.111 0.000 1.064 158 L CA 1.445 56.387 54.840 0.169 0.000 0.873 158 L CB -0.097 42.176 42.059 0.356 0.000 1.139 158 L HN 0.840 nan 8.230 nan 0.000 0.490 159 N N -1.114 117.614 118.700 0.047 0.000 2.571 159 N HA 0.060 4.800 4.740 -0.000 0.000 0.195 159 N C -0.560 174.967 175.510 0.028 0.000 1.040 159 N CA 0.516 53.594 53.050 0.047 0.000 0.890 159 N CB 0.906 39.431 38.487 0.064 0.000 1.233 159 N HN 0.332 nan 8.380 nan 0.000 0.435 160 E N 0.150 120.360 120.200 0.016 0.000 2.388 160 E HA 0.092 4.441 4.350 -0.000 0.000 0.281 160 E C -1.713 174.906 176.600 0.031 0.000 1.046 160 E CA -0.519 55.903 56.400 0.036 0.000 0.825 160 E CB 1.365 31.111 29.700 0.077 0.000 1.243 160 E HN -0.215 nan 8.360 nan 0.000 0.438 161 V N 1.908 121.848 119.914 0.043 0.000 2.259 161 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 161 V C 0.313 176.461 176.094 0.091 0.000 1.051 161 V CA -0.496 61.832 62.300 0.048 0.000 0.830 161 V CB 0.534 32.376 31.823 0.031 0.000 1.080 161 V HN 0.633 nan 8.190 nan 0.000 0.467 162 S N 6.146 121.934 115.700 0.147 0.000 2.411 162 S HA 0.399 4.869 4.470 -0.000 0.000 0.304 162 S C -0.460 174.267 174.600 0.212 0.000 1.098 162 S CA -0.541 57.781 58.200 0.204 0.000 1.068 162 S CB 0.278 63.656 63.200 0.296 0.000 1.032 162 S HN 0.578 nan 8.310 nan 0.000 0.511 163 L N 5.315 126.627 121.223 0.148 0.000 2.319 163 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 163 L C -0.191 176.768 176.870 0.149 0.000 1.099 163 L CA 0.643 55.558 54.840 0.125 0.000 0.828 163 L CB 0.429 42.532 42.059 0.072 0.000 1.150 163 L HN 0.742 nan 8.230 nan 0.000 0.442 164 E N 3.347 123.650 120.200 0.171 0.000 2.378 164 E HA 0.427 4.777 4.350 -0.000 0.000 0.265 164 E C -1.143 175.528 176.600 0.119 0.000 0.932 164 E CA -1.128 55.372 56.400 0.167 0.000 0.795 164 E CB 1.713 31.555 29.700 0.237 0.000 1.296 164 E HN 0.594 nan 8.360 nan 0.000 0.438 165 K N -0.172 120.286 120.400 0.097 0.000 2.218 165 K HA 0.375 4.695 4.320 -0.000 0.000 0.276 165 K C 0.650 177.291 176.600 0.068 0.000 1.022 165 K CA -0.344 55.980 56.287 0.063 0.000 0.946 165 K CB 1.274 33.796 32.500 0.036 0.000 1.000 165 K HN 0.608 nan 8.250 nan 0.000 0.468 166 G N 2.653 111.485 108.800 0.053 0.000 2.456 166 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.213 166 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.213 166 G C -1.300 173.620 174.900 0.033 0.000 1.215 166 G CA -0.029 45.107 45.100 0.060 0.000 0.805 166 G HN 0.728 nan 8.290 nan 0.000 0.537 167 P HA 0.192 nan 4.420 nan 0.000 0.269 167 P C 0.088 177.369 177.300 -0.032 0.000 1.209 167 P CA -0.344 62.729 63.100 -0.046 0.000 0.776 167 P CB 0.942 32.538 31.700 -0.174 0.000 0.876 168 R N 0.858 121.349 120.500 -0.015 0.000 2.316 168 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 168 R C 0.739 177.028 176.300 -0.018 0.000 1.029 168 R CA 0.391 56.488 56.100 -0.006 0.000 1.018 168 R CB -0.628 29.673 30.300 0.002 0.000 0.888 168 R HN 0.515 nan 8.270 nan 0.000 0.471 169 L N -1.399 119.798 121.223 -0.044 0.000 2.309 169 L HA 0.551 4.891 4.340 -0.000 0.000 0.261 169 L C 0.644 177.464 176.870 -0.084 0.000 1.021 169 L CA -0.360 54.450 54.840 -0.051 0.000 0.823 169 L CB 2.058 44.091 42.059 -0.044 0.000 1.366 169 L HN 0.326 nan 8.230 nan 0.000 0.423 170 G N 0.635 109.396 108.800 -0.065 0.000 2.615 170 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 170 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 170 G C -1.366 173.504 174.900 -0.049 0.000 1.339 170 G CA -0.427 44.628 45.100 -0.074 0.000 0.884 170 G HN 0.593 nan 8.290 nan 0.000 0.559 171 V N -0.102 119.786 119.914 -0.043 0.000 3.049 171 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 171 V C 0.022 176.114 176.094 -0.003 0.000 1.148 171 V CA -0.576 61.719 62.300 -0.010 0.000 0.990 171 V CB 1.992 33.815 31.823 0.001 0.000 1.039 171 V HN 1.036 nan 8.190 nan 0.000 0.430 172 L N 2.404 123.638 121.223 0.019 0.000 2.264 172 L HA 0.786 5.125 4.340 -0.000 0.000 0.289 172 L C 0.651 177.524 176.870 0.006 0.000 1.044 172 L CA -0.072 54.778 54.840 0.017 0.000 0.807 172 L CB 0.924 42.998 42.059 0.026 0.000 1.192 172 L HN 0.858 nan 8.230 nan 0.000 0.425 173 G N 4.426 113.221 108.800 -0.008 0.000 2.339 173 G HA2 0.483 4.443 3.960 -0.000 0.000 0.287 173 G HA3 0.483 4.443 3.960 -0.000 0.000 0.287 173 G C -1.170 173.677 174.900 -0.089 0.000 1.163 173 G CA -0.238 44.839 45.100 -0.038 0.000 0.872 173 G HN 0.537 nan 8.290 nan 0.000 0.464 174 V N 2.492 122.289 119.914 -0.195 0.000 3.114 174 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 174 V C -1.258 174.630 176.094 -0.343 0.000 1.168 174 V CA -0.678 61.476 62.300 -0.242 0.000 1.015 174 V CB 2.478 34.151 31.823 -0.250 0.000 1.050 174 V HN 0.562 nan 8.190 nan 0.000 0.433 175 V N 5.481 125.258 119.914 -0.228 0.000 2.380 175 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 175 V C -0.183 175.834 176.094 -0.128 0.000 1.015 175 V CA -0.519 61.670 62.300 -0.184 0.000 0.834 175 V CB 1.636 33.404 31.823 -0.092 0.000 1.009 175 V HN 0.739 nan 8.190 nan 0.000 0.428 176 V N 4.424 124.264 119.914 -0.124 0.000 2.686 176 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 176 V C 0.232 176.336 176.094 0.018 0.000 1.055 176 V CA -0.100 62.186 62.300 -0.023 0.000 1.050 176 V CB 1.420 33.277 31.823 0.056 0.000 0.984 176 V HN 0.977 nan 8.190 nan 0.000 0.482 177 E N 3.864 124.077 120.200 0.023 0.000 2.274 177 E HA 0.462 4.812 4.350 -0.000 0.000 0.269 177 E C -1.886 174.734 176.600 0.033 0.000 0.891 177 E CA -0.811 55.606 56.400 0.028 0.000 0.784 177 E CB 1.679 31.387 29.700 0.013 0.000 1.225 177 E HN 0.514 nan 8.360 nan 0.000 0.412 178 I N 4.598 125.192 120.570 0.040 0.000 2.306 178 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 178 I C -0.270 175.863 176.117 0.028 0.000 1.036 178 I CA -0.076 61.246 61.300 0.037 0.000 1.221 178 I CB 1.101 39.128 38.000 0.046 0.000 1.385 178 I HN 0.639 nan 8.210 nan 0.000 0.472 179 D N 5.847 126.262 120.400 0.024 0.000 2.699 179 D HA -0.191 4.449 4.640 -0.000 0.000 0.239 179 D C 1.158 177.467 176.300 0.016 0.000 1.136 179 D CA 1.344 55.355 54.000 0.019 0.000 0.668 179 D CB -0.789 40.022 40.800 0.018 0.000 1.060 179 D HN 1.102 nan 8.370 nan 0.000 0.429 180 G N -0.567 108.242 108.800 0.015 0.000 2.176 180 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.253 180 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.253 180 G C 0.185 175.092 174.900 0.012 0.000 0.979 180 G CA 0.335 45.442 45.100 0.012 0.000 0.641 180 G HN 0.367 nan 8.290 nan 0.000 0.530 181 R N 0.400 120.909 120.500 0.015 0.000 2.621 181 R HA 0.559 4.898 4.340 -0.000 0.000 0.292 181 R C -2.774 173.539 176.300 0.022 0.000 0.969 181 R CA -2.164 53.945 56.100 0.015 0.000 0.887 181 R CB 2.173 32.481 30.300 0.014 0.000 1.180 181 R HN 0.213 nan 8.270 nan 0.000 0.450 182 P HA 0.152 nan 4.420 nan 0.000 0.281 182 P C 0.430 177.759 177.300 0.048 0.000 1.249 182 P CA -0.345 62.773 63.100 0.031 0.000 0.810 182 P CB 1.372 33.084 31.700 0.019 0.000 1.008 183 V N -2.082 117.882 119.914 0.084 0.000 3.485 183 V HA 0.420 4.540 4.120 -0.000 0.000 0.280 183 V C 0.276 176.493 176.094 0.205 0.000 1.495 183 V CA 0.186 62.560 62.300 0.124 0.000 1.018 183 V CB 0.182 32.108 31.823 0.171 0.000 0.818 183 V HN 0.524 nan 8.190 nan 0.000 0.436 184 S N -0.568 115.253 115.700 0.200 0.000 2.611 184 S HA 0.835 5.304 4.470 -0.000 0.000 0.270 184 S C -1.311 173.353 174.600 0.106 0.000 1.131 184 S CA 0.026 58.405 58.200 0.299 0.000 0.826 184 S CB 1.687 65.281 63.200 0.657 0.000 1.095 184 S HN 1.486 nan 8.310 nan 0.000 0.461 185 A N 1.683 124.576 122.820 0.122 0.000 2.465 185 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 185 A C -1.238 176.360 177.584 0.023 0.000 1.041 185 A CA -0.629 51.341 52.037 -0.111 0.000 0.718 185 A CB 0.373 19.363 19.000 -0.016 0.000 1.266 185 A HN 1.323 nan 8.150 nan 0.000 0.403 186 F N -0.025 119.952 119.950 0.044 0.000 2.926 186 F HA 0.816 5.343 4.527 -0.000 0.000 0.321 186 F C 0.172 175.996 175.800 0.039 0.000 1.168 186 F CA -0.684 57.346 58.000 0.049 0.000 0.890 186 F CB 0.618 39.651 39.000 0.055 0.000 1.357 186 F HN 0.833 nan 8.300 nan 0.000 0.468 187 G N -0.601 108.382 108.800 0.303 0.000 2.389 187 G HA2 0.710 4.670 3.960 -0.000 0.000 0.328 187 G HA3 0.710 4.670 3.960 -0.000 0.000 0.328 187 G C -1.123 173.951 174.900 0.291 0.000 1.133 187 G CA -0.394 44.813 45.100 0.178 0.000 0.891 187 G HN 1.718 nan 8.290 nan 0.000 0.485 188 C N -0.290 119.126 119.300 0.193 0.000 3.216 188 C HA 0.456 4.916 4.460 -0.000 0.000 0.346 188 C C 0.080 175.136 174.990 0.110 0.000 1.384 188 C CA -0.876 58.254 59.018 0.188 0.000 1.208 188 C CB 1.107 29.031 27.740 0.307 0.000 1.483 188 C HN 0.509 nan 8.230 nan 0.000 0.453 189 D N 0.804 121.258 120.400 0.089 0.000 2.363 189 D HA 0.441 5.081 4.640 -0.000 0.000 0.226 189 D C 1.081 177.434 176.300 0.087 0.000 1.020 189 D CA 2.314 56.358 54.000 0.074 0.000 0.892 189 D CB 0.130 40.968 40.800 0.064 0.000 0.900 189 D HN 1.428 nan 8.370 nan 0.000 0.531 190 G N -1.600 107.256 108.800 0.094 0.000 2.357 190 G HA2 0.188 4.148 3.960 -0.000 0.000 0.289 190 G HA3 0.188 4.148 3.960 -0.000 0.000 0.289 190 G C -1.791 173.164 174.900 0.091 0.000 1.302 190 G CA -0.695 44.461 45.100 0.092 0.000 0.936 190 G HN 0.003 nan 8.290 nan 0.000 0.513 191 V N 1.222 121.183 119.914 0.078 0.000 2.532 191 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 191 V C -0.035 176.089 176.094 0.050 0.000 1.036 191 V CA -0.912 61.428 62.300 0.066 0.000 0.876 191 V CB 1.379 33.244 31.823 0.071 0.000 1.012 191 V HN 0.769 nan 8.190 nan 0.000 0.432 192 L N 4.502 125.732 121.223 0.013 0.000 2.464 192 L HA 0.527 4.867 4.340 -0.000 0.000 0.264 192 L C 0.115 177.000 176.870 0.025 0.000 1.199 192 L CA 0.246 55.099 54.840 0.022 0.000 0.818 192 L CB 1.477 43.513 42.059 -0.038 0.000 1.102 192 L HN 0.459 nan 8.230 nan 0.000 0.473 193 V N 1.501 121.437 119.914 0.037 0.000 2.722 193 V HA 0.186 4.306 4.120 -0.000 0.000 0.260 193 V C 0.103 176.215 176.094 0.031 0.000 0.941 193 V CA -0.490 61.829 62.300 0.030 0.000 0.888 193 V CB 1.379 33.222 31.823 0.034 0.000 1.059 193 V HN 0.974 nan 8.190 nan 0.000 0.486 194 S N 2.689 118.402 115.700 0.022 0.000 2.718 194 S HA 0.852 5.322 4.470 -0.000 0.000 0.292 194 S C 0.163 174.768 174.600 0.007 0.000 1.125 194 S CA -0.111 58.100 58.200 0.019 0.000 1.013 194 S CB 2.200 65.412 63.200 0.020 0.000 1.192 194 S HN 0.802 nan 8.310 nan 0.000 0.535 195 T N -2.376 112.175 114.554 -0.005 0.000 2.940 195 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 195 T C -2.417 172.244 174.700 -0.065 0.000 1.033 195 T CA -2.003 60.081 62.100 -0.025 0.000 1.033 195 T CB 1.004 69.859 68.868 -0.021 0.000 1.079 195 T HN 0.292 nan 8.240 nan 0.000 0.496 196 P HA -0.144 nan 4.420 nan 0.000 0.218 196 P C 1.396 178.556 177.300 -0.233 0.000 1.150 196 P CA 1.370 64.392 63.100 -0.131 0.000 0.841 196 P CB -0.224 31.399 31.700 -0.129 0.000 0.784 197 T N -2.389 112.024 114.554 -0.235 0.000 2.942 197 T HA 0.010 4.359 4.350 -0.000 0.000 0.265 197 T C 1.987 176.578 174.700 -0.181 0.000 1.062 197 T CA 1.329 63.260 62.100 -0.283 0.000 1.139 197 T CB -0.952 67.760 68.868 -0.260 0.000 0.883 197 T HN 0.176 nan 8.240 nan 0.000 0.468 198 G N 1.666 110.408 108.800 -0.097 0.000 2.712 198 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 198 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 198 G C 1.745 176.628 174.900 -0.030 0.000 1.142 198 G CA 0.770 45.849 45.100 -0.035 0.000 0.789 198 G HN 0.593 nan 8.290 nan 0.000 0.535 199 S N 0.974 116.636 115.700 -0.063 0.000 2.462 199 S HA -0.168 4.302 4.470 -0.000 0.000 0.243 199 S C 2.056 176.672 174.600 0.027 0.000 1.003 199 S CA 1.965 60.157 58.200 -0.014 0.000 0.970 199 S CB -0.714 62.470 63.200 -0.028 0.000 0.762 199 S HN 0.411 nan 8.310 nan 0.000 0.510 200 T N -1.792 112.691 114.554 -0.119 0.000 3.086 200 T HA 0.686 5.035 4.350 -0.000 0.000 0.250 200 T C 1.161 175.817 174.700 -0.074 0.000 1.074 200 T CA 0.150 62.097 62.100 -0.255 0.000 0.988 200 T CB 0.092 68.442 68.868 -0.863 0.000 0.988 200 T HN 0.547 nan 8.240 nan 0.000 0.530 201 A N 1.245 124.098 122.820 0.055 0.000 3.983 201 A HA 0.434 4.754 4.320 -0.000 0.000 0.161 201 A C 1.614 179.363 177.584 0.275 0.000 1.632 201 A CA 0.024 52.148 52.037 0.145 0.000 1.257 201 A CB -1.073 18.000 19.000 0.121 0.000 1.295 201 A HN 0.259 nan 8.150 nan 0.000 0.522 202 Y N 0.174 120.525 120.300 0.085 0.000 2.286 202 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 202 Y C 2.695 178.638 175.900 0.070 0.000 1.124 202 Y CA 0.890 59.033 58.100 0.072 0.000 1.178 202 Y CB -0.971 37.505 38.460 0.027 0.000 1.010 202 Y HN 0.414 nan 8.280 nan 0.000 0.536 203 A N -0.029 122.831 122.820 0.067 0.000 1.917 203 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 203 A C 2.223 179.789 177.584 -0.030 0.000 1.182 203 A CA 1.909 53.916 52.037 -0.049 0.000 0.633 203 A CB -1.648 17.355 19.000 0.005 0.000 0.819 203 A HN 0.576 nan 8.150 nan 0.000 0.448 204 F N 0.939 120.858 119.950 -0.053 0.000 2.234 204 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 204 F C 2.403 178.168 175.800 -0.059 0.000 1.087 204 F CA 1.674 59.642 58.000 -0.054 0.000 1.340 204 F CB -0.223 38.766 39.000 -0.019 0.000 1.031 204 F HN 0.175 nan 8.300 nan 0.000 0.500 205 S N 0.277 116.048 115.700 0.118 0.000 2.406 205 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 205 S C 2.111 176.606 174.600 -0.175 0.000 1.020 205 S CA 0.769 58.991 58.200 0.036 0.000 0.965 205 S CB -0.597 62.745 63.200 0.238 0.000 0.798 205 S HN 0.470 nan 8.310 nan 0.000 0.488 206 A N 0.596 123.249 122.820 -0.279 0.000 2.248 206 A HA 0.389 4.709 4.320 -0.000 0.000 0.210 206 A C 1.505 178.920 177.584 -0.282 0.000 1.174 206 A CA 0.844 52.686 52.037 -0.325 0.000 0.750 206 A CB -1.007 17.751 19.000 -0.403 0.000 0.780 206 A HN 0.935 nan 8.150 nan 0.000 0.478 207 G N -1.859 106.734 108.800 -0.344 0.000 2.204 207 G HA2 0.041 4.001 3.960 -0.000 0.000 0.244 207 G HA3 0.041 4.001 3.960 -0.000 0.000 0.244 207 G C 0.566 175.268 174.900 -0.329 0.000 1.062 207 G CA 0.305 45.175 45.100 -0.383 0.000 0.798 207 G HN 1.310 nan 8.290 nan 0.000 0.496 208 G N -0.234 108.384 108.800 -0.304 0.000 2.557 208 G HA2 0.787 4.747 3.960 -0.000 0.000 0.292 208 G HA3 0.787 4.747 3.960 -0.000 0.000 0.292 208 G C -1.910 172.907 174.900 -0.138 0.000 1.237 208 G CA -0.682 44.311 45.100 -0.179 0.000 0.978 208 G HN 0.339 nan 8.290 nan 0.000 0.498 209 P HA 0.262 nan 4.420 nan 0.000 0.292 209 P C -0.224 177.144 177.300 0.114 0.000 1.287 209 P CA -0.413 62.702 63.100 0.024 0.000 0.800 209 P CB 1.765 33.475 31.700 0.017 0.000 0.945 210 V N 4.996 125.026 119.914 0.194 0.000 2.452 210 V HA -0.070 4.050 4.120 -0.000 0.000 0.286 210 V C 1.157 177.420 176.094 0.280 0.000 0.995 210 V CA 0.658 63.107 62.300 0.249 0.000 1.116 210 V CB -0.756 31.252 31.823 0.310 0.000 0.954 210 V HN 0.420 nan 8.190 nan 0.000 0.473 211 L N 4.458 125.777 121.223 0.161 0.000 2.416 211 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 211 L C -0.057 176.888 176.870 0.126 0.000 1.065 211 L CA -0.651 54.289 54.840 0.168 0.000 0.798 211 L CB 1.553 43.630 42.059 0.031 0.000 1.267 211 L HN 0.570 nan 8.230 nan 0.000 0.467 212 W N 2.039 123.239 121.300 -0.167 0.000 2.475 212 W HA 0.239 4.899 4.660 -0.000 0.000 0.317 212 W C -1.426 174.858 176.519 -0.392 0.000 1.046 212 W CA -1.397 55.772 57.345 -0.293 0.000 1.215 212 W CB 2.142 31.570 29.460 -0.054 0.000 1.335 212 W HN 0.350 nan 8.180 nan 0.000 0.471 213 P HA -0.299 nan 4.420 nan 0.000 0.220 213 P C 0.871 178.010 177.300 -0.268 0.000 1.155 213 P CA 2.272 65.067 63.100 -0.509 0.000 0.880 213 P CB 0.115 31.442 31.700 -0.621 0.000 0.790 214 D N -0.899 119.432 120.400 -0.114 0.000 2.323 214 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 214 D C 1.161 177.442 176.300 -0.030 0.000 0.973 214 D CA -0.065 53.903 54.000 -0.054 0.000 0.874 214 D CB -1.073 39.740 40.800 0.022 0.000 0.930 214 D HN 0.172 nan 8.370 nan 0.000 0.521 215 L N 1.351 122.572 121.223 -0.003 0.000 2.485 215 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 215 L C -0.133 176.721 176.870 -0.027 0.000 1.207 215 L CA 0.230 55.072 54.840 0.003 0.000 0.855 215 L CB 0.344 42.426 42.059 0.038 0.000 1.114 215 L HN -0.124 nan 8.230 nan 0.000 0.485 216 E N 4.847 125.037 120.200 -0.015 0.000 2.267 216 E HA 0.621 4.971 4.350 -0.000 0.000 0.241 216 E C -0.881 175.715 176.600 -0.006 0.000 0.950 216 E CA -0.342 56.048 56.400 -0.017 0.000 0.776 216 E CB 0.844 30.537 29.700 -0.012 0.000 1.207 216 E HN 0.803 nan 8.360 nan 0.000 0.436 217 A N 2.978 125.793 122.820 -0.007 0.000 2.588 217 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 217 A C -1.260 176.325 177.584 0.002 0.000 1.136 217 A CA -0.671 51.367 52.037 0.002 0.000 0.681 217 A CB 1.216 20.219 19.000 0.006 0.000 1.282 217 A HN 0.419 nan 8.150 nan 0.000 0.421 218 I N 0.872 121.448 120.570 0.009 0.000 2.433 218 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 218 I C -0.879 175.245 176.117 0.012 0.000 1.001 218 I CA -0.454 60.853 61.300 0.012 0.000 1.119 218 I CB 1.718 39.730 38.000 0.020 0.000 1.289 218 I HN 0.503 nan 8.210 nan 0.000 0.438 219 L N 7.314 128.542 121.223 0.008 0.000 2.280 219 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 219 L C -0.960 175.912 176.870 0.004 0.000 1.023 219 L CA -0.624 54.218 54.840 0.005 0.000 0.819 219 L CB 1.611 43.669 42.059 -0.001 0.000 1.212 219 L HN 0.322 nan 8.230 nan 0.000 0.420 220 V N 5.826 125.743 119.914 0.005 0.000 2.394 220 V HA 0.409 4.528 4.120 -0.000 0.000 0.282 220 V C -0.146 175.935 176.094 -0.021 0.000 1.031 220 V CA -0.502 61.802 62.300 0.007 0.000 0.881 220 V CB 1.932 33.772 31.823 0.028 0.000 0.982 220 V HN 0.475 nan 8.190 nan 0.000 0.451 221 V N 7.347 127.241 119.914 -0.033 0.000 2.447 221 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 221 V C -2.524 173.526 176.094 -0.073 0.000 1.021 221 V CA -1.893 60.359 62.300 -0.080 0.000 0.850 221 V CB 2.255 34.012 31.823 -0.110 0.000 1.005 221 V HN 0.719 nan 8.190 nan 0.000 0.426 222 P HA 0.074 nan 4.420 nan 0.000 0.267 222 P C -0.443 176.805 177.300 -0.086 0.000 1.205 222 P CA 0.305 63.387 63.100 -0.031 0.000 0.765 222 P CB 0.263 31.857 31.700 -0.176 0.000 0.828 223 N N 3.663 122.348 118.700 -0.026 0.000 2.437 223 N HA 0.064 4.804 4.740 -0.000 0.000 0.243 223 N C -0.425 175.067 175.510 -0.030 0.000 1.041 223 N CA -0.373 52.632 53.050 -0.075 0.000 0.940 223 N CB -0.324 38.128 38.487 -0.058 0.000 1.133 223 N HN 0.265 nan 8.380 nan 0.000 0.506 224 N N 1.378 120.034 118.700 -0.074 0.000 2.686 224 N HA -0.208 4.532 4.740 -0.000 0.000 0.261 224 N C -0.936 174.566 175.510 -0.013 0.000 1.001 224 N CA 0.737 53.758 53.050 -0.048 0.000 0.764 224 N CB -0.892 37.588 38.487 -0.012 0.000 0.898 224 N HN 0.618 nan 8.380 nan 0.000 0.544 225 A N 0.599 123.367 122.820 -0.086 0.000 2.351 225 A HA 0.255 4.575 4.320 -0.000 0.000 0.257 225 A C 0.463 178.000 177.584 -0.078 0.000 1.087 225 A CA -0.159 51.818 52.037 -0.100 0.000 0.798 225 A CB 0.490 19.157 19.000 -0.556 0.000 1.033 225 A HN 0.479 nan 8.150 nan 0.000 0.488 226 H N 0.830 119.872 119.070 -0.048 0.000 2.572 226 H HA 0.590 5.146 4.556 -0.000 0.000 0.248 226 H C -0.321 174.987 175.328 -0.033 0.000 1.397 226 H CA 0.640 56.672 56.048 -0.028 0.000 1.319 226 H CB 0.165 29.943 29.762 0.027 0.000 1.452 226 H HN 0.878 nan 8.280 nan 0.000 0.535 227 A N 3.330 126.039 122.820 -0.185 0.000 2.557 227 A HA 0.335 4.655 4.320 -0.000 0.000 0.292 227 A C -0.167 177.318 177.584 -0.167 0.000 1.139 227 A CA -0.610 51.349 52.037 -0.131 0.000 0.665 227 A CB 0.733 19.606 19.000 -0.211 0.000 1.285 227 A HN 0.479 nan 8.150 nan 0.000 0.433 228 L N -0.981 120.198 121.223 -0.073 0.000 2.200 228 L HA 0.243 4.583 4.340 -0.000 0.000 0.200 228 L C 0.618 177.476 176.870 -0.020 0.000 1.072 228 L CA 0.973 55.786 54.840 -0.045 0.000 0.787 228 L CB -0.043 42.022 42.059 0.010 0.000 0.957 228 L HN 0.641 nan 8.230 nan 0.000 0.459 229 F N 1.271 121.140 119.950 -0.135 0.000 2.351 229 F HA 0.481 5.008 4.527 -0.000 0.000 0.362 229 F C 0.632 176.288 175.800 -0.241 0.000 1.131 229 F CA -0.998 56.920 58.000 -0.137 0.000 1.187 229 F CB 0.646 39.602 39.000 -0.074 0.000 1.434 229 F HN -0.129 nan 8.300 nan 0.000 0.553 230 G N 6.891 115.268 108.800 -0.705 0.000 4.379 230 G HA2 0.151 4.111 3.960 -0.000 0.000 0.290 230 G HA3 0.151 4.111 3.960 -0.000 0.000 0.290 230 G C -0.340 174.160 174.900 -0.666 0.000 1.065 230 G CA -0.756 43.870 45.100 -0.789 0.000 0.833 230 G HN 0.565 nan 8.290 nan 0.000 0.512 231 R N 0.505 120.514 120.500 -0.819 0.000 2.500 231 R HA 0.539 4.879 4.340 -0.000 0.000 0.277 231 R C -2.675 173.386 176.300 -0.399 0.000 1.026 231 R CA -1.824 53.987 56.100 -0.481 0.000 1.058 231 R CB 0.750 30.869 30.300 -0.302 0.000 1.078 231 R HN -0.086 nan 8.270 nan 0.000 0.509 232 P HA -0.013 nan 4.420 nan 0.000 0.265 232 P C -0.919 176.347 177.300 -0.055 0.000 1.193 232 P CA 0.315 63.340 63.100 -0.126 0.000 0.765 232 P CB 0.605 32.246 31.700 -0.098 0.000 0.823 233 M N 2.135 121.727 119.600 -0.013 0.000 2.578 233 M HA 0.488 4.968 4.480 -0.000 0.000 0.321 233 M C -0.473 175.843 176.300 0.027 0.000 1.182 233 M CA -0.871 54.455 55.300 0.042 0.000 0.965 233 M CB 2.295 34.945 32.600 0.085 0.000 1.694 233 M HN 0.013 nan 8.290 nan 0.000 0.461 234 V N 0.579 120.513 119.914 0.033 0.000 2.686 234 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 234 V C -0.356 175.754 176.094 0.028 0.000 1.065 234 V CA -0.647 61.668 62.300 0.025 0.000 0.894 234 V CB 2.046 33.882 31.823 0.020 0.000 1.004 234 V HN 1.015 nan 8.190 nan 0.000 0.424 235 T N -0.047 114.521 114.554 0.024 0.000 2.831 235 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 235 T C 0.127 174.837 174.700 0.018 0.000 1.070 235 T CA -0.460 61.654 62.100 0.023 0.000 1.010 235 T CB 1.758 70.642 68.868 0.027 0.000 1.264 235 T HN 0.765 nan 8.240 nan 0.000 0.532 236 S N 0.176 115.887 115.700 0.017 0.000 2.596 236 S HA 0.292 4.762 4.470 -0.000 0.000 0.260 236 S C -1.714 172.895 174.600 0.015 0.000 1.336 236 S CA -1.028 57.181 58.200 0.014 0.000 0.993 236 S CB 0.096 63.304 63.200 0.013 0.000 0.923 236 S HN 0.553 nan 8.310 nan 0.000 0.567 237 P HA 0.128 nan 4.420 nan 0.000 0.225 237 P C 0.483 177.795 177.300 0.020 0.000 1.156 237 P CA 0.679 63.789 63.100 0.017 0.000 0.787 237 P CB 0.094 31.802 31.700 0.014 0.000 0.802 238 E N -0.505 119.706 120.200 0.018 0.000 2.481 238 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 238 E C 0.785 177.397 176.600 0.020 0.000 1.047 238 E CA -0.115 56.297 56.400 0.019 0.000 0.867 238 E CB -0.663 29.046 29.700 0.016 0.000 0.858 238 E HN 0.137 nan 8.360 nan 0.000 0.513 239 A N 0.476 123.309 122.820 0.021 0.000 2.466 239 A HA 0.227 4.547 4.320 -0.000 0.000 0.238 239 A C 0.198 177.797 177.584 0.024 0.000 1.074 239 A CA 0.240 52.290 52.037 0.022 0.000 0.774 239 A CB 0.320 19.334 19.000 0.024 0.000 1.015 239 A HN 0.065 nan 8.150 nan 0.000 0.498 240 T N 2.930 117.498 114.554 0.024 0.000 3.060 240 T HA 0.410 4.760 4.350 -0.000 0.000 0.367 240 T C -0.417 174.299 174.700 0.026 0.000 1.229 240 T CA -0.062 62.053 62.100 0.025 0.000 1.104 240 T CB -0.253 68.629 68.868 0.022 0.000 1.083 240 T HN 0.388 nan 8.240 nan 0.000 0.524 241 I N 3.355 123.942 120.570 0.028 0.000 2.471 241 I HA 0.529 4.699 4.170 -0.000 0.000 0.286 241 I C 0.558 176.689 176.117 0.024 0.000 1.079 241 I CA -0.078 61.239 61.300 0.029 0.000 1.398 241 I CB 0.556 38.575 38.000 0.031 0.000 1.403 241 I HN 0.644 nan 8.210 nan 0.000 0.530 242 A N 7.613 130.445 122.820 0.020 0.000 2.371 242 A HA 0.879 5.199 4.320 -0.000 0.000 0.311 242 A C -0.691 176.896 177.584 0.004 0.000 1.068 242 A CA -0.474 51.570 52.037 0.012 0.000 0.744 242 A CB 0.966 19.972 19.000 0.010 0.000 1.239 242 A HN 0.582 nan 8.150 nan 0.000 0.435 243 I N 2.190 122.758 120.570 -0.002 0.000 2.493 243 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 243 I C -0.393 175.709 176.117 -0.026 0.000 1.045 243 I CA -0.127 61.162 61.300 -0.019 0.000 1.106 243 I CB 1.709 39.701 38.000 -0.013 0.000 1.216 243 I HN 0.716 nan 8.210 nan 0.000 0.459 244 E N 5.764 125.942 120.200 -0.037 0.000 2.223 244 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 244 E C -0.736 175.836 176.600 -0.046 0.000 1.046 244 E CA -0.539 55.840 56.400 -0.034 0.000 0.857 244 E CB 1.567 31.248 29.700 -0.032 0.000 1.055 244 E HN 0.334 nan 8.360 nan 0.000 0.409 245 I N 2.683 123.235 120.570 -0.030 0.000 2.396 245 I HA -0.015 4.155 4.170 -0.000 0.000 0.292 245 I C 0.673 176.778 176.117 -0.021 0.000 0.999 245 I CA -0.174 61.109 61.300 -0.027 0.000 1.310 245 I CB 1.192 39.187 38.000 -0.010 0.000 1.404 245 I HN 0.471 nan 8.210 nan 0.000 0.496 246 E N 5.183 125.370 120.200 -0.021 0.000 2.585 246 E HA -0.058 4.292 4.350 -0.000 0.000 0.252 246 E C 0.833 177.433 176.600 -0.001 0.000 0.981 246 E CA 0.272 56.665 56.400 -0.012 0.000 0.943 246 E CB 0.736 30.433 29.700 -0.005 0.000 0.923 246 E HN 0.787 nan 8.360 nan 0.000 0.486 247 A N 4.868 127.686 122.820 -0.005 0.000 1.858 247 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 247 A C 1.044 178.627 177.584 -0.003 0.000 1.190 247 A CA 1.625 53.659 52.037 -0.005 0.000 0.617 247 A CB -0.203 18.793 19.000 -0.007 0.000 0.827 247 A HN 0.759 nan 8.150 nan 0.000 0.443 248 D N -0.015 120.386 120.400 0.001 0.000 2.885 248 D HA 0.448 5.088 4.640 -0.000 0.000 0.234 248 D C 0.408 176.721 176.300 0.022 0.000 1.129 248 D CA 0.931 54.933 54.000 0.003 0.000 0.991 248 D CB -0.080 40.722 40.800 0.005 0.000 1.137 248 D HN 0.500 nan 8.370 nan 0.000 0.459 249 G N -0.898 107.918 108.800 0.027 0.000 2.706 249 G HA2 0.263 4.223 3.960 -0.000 0.000 0.307 249 G HA3 0.263 4.223 3.960 -0.000 0.000 0.307 249 G C -0.864 174.082 174.900 0.078 0.000 1.307 249 G CA -0.749 44.406 45.100 0.092 0.000 0.790 249 G HN 0.131 nan 8.290 nan 0.000 0.503 250 H N -0.473 118.597 119.070 -0.000 0.000 2.211 250 H HA 0.490 5.045 4.556 -0.000 0.000 0.327 250 H C -0.398 174.930 175.328 0.000 0.000 1.722 250 H CA 0.172 56.221 56.048 0.002 0.000 1.437 250 H CB 0.423 30.189 29.762 0.007 0.000 1.716 250 H HN 0.251 nan 8.280 nan 0.000 0.618 251 D N -0.854 119.635 120.400 0.148 0.000 2.181 251 D HA 0.558 5.198 4.640 -0.000 0.000 0.248 251 D C -0.468 175.875 176.300 0.072 0.000 1.020 251 D CA -0.487 53.556 54.000 0.071 0.000 0.891 251 D CB 1.685 42.507 40.800 0.037 0.000 1.187 251 D HN 0.606 nan 8.370 nan 0.000 0.443 252 A N 1.431 124.275 122.820 0.041 0.000 2.309 252 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 252 A C -0.901 176.688 177.584 0.008 0.000 1.134 252 A CA -0.594 51.465 52.037 0.038 0.000 0.866 252 A CB 0.823 19.845 19.000 0.036 0.000 1.329 252 A HN 0.516 nan 8.150 nan 0.000 0.477 253 L N 0.295 121.528 121.223 0.018 0.000 2.362 253 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 253 L C -1.094 175.743 176.870 -0.054 0.000 1.002 253 L CA -0.929 53.868 54.840 -0.072 0.000 0.818 253 L CB 1.996 44.027 42.059 -0.047 0.000 1.298 253 L HN 0.374 nan 8.230 nan 0.000 0.420 254 V N 2.802 122.608 119.914 -0.179 0.000 2.409 254 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 254 V C -0.819 175.154 176.094 -0.203 0.000 1.020 254 V CA -0.324 61.928 62.300 -0.080 0.000 0.848 254 V CB 1.522 33.313 31.823 -0.054 0.000 0.990 254 V HN 0.385 nan 8.190 nan 0.000 0.430 255 F N 3.309 123.257 119.950 -0.004 0.000 2.375 255 F HA 0.445 4.972 4.527 -0.000 0.000 0.361 255 F C 0.498 176.270 175.800 -0.047 0.000 1.117 255 F CA -0.413 57.572 58.000 -0.025 0.000 1.037 255 F CB 1.138 40.124 39.000 -0.025 0.000 1.192 255 F HN 0.351 nan 8.300 nan 0.000 0.452 256 C N 2.973 122.302 119.300 0.048 0.000 2.369 256 C HA 0.210 4.670 4.460 -0.000 0.000 0.358 256 C C 0.621 175.560 174.990 -0.085 0.000 1.274 256 C CA -0.771 58.202 59.018 -0.075 0.000 1.935 256 C CB -0.093 27.510 27.740 -0.229 0.000 2.431 256 C HN 0.984 nan 8.230 nan 0.000 0.545 257 D N 1.499 121.845 120.400 -0.090 0.000 2.997 257 D HA -0.170 4.470 4.640 -0.000 0.000 0.226 257 D C 1.205 177.502 176.300 -0.005 0.000 1.189 257 D CA 2.062 56.024 54.000 -0.063 0.000 0.834 257 D CB -1.148 39.562 40.800 -0.150 0.000 1.105 257 D HN 1.327 nan 8.370 nan 0.000 0.415 258 G N -1.477 107.340 108.800 0.028 0.000 2.159 258 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.256 258 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.256 258 G C 0.954 175.894 174.900 0.066 0.000 0.977 258 G CA 0.795 45.903 45.100 0.013 0.000 0.652 258 G HN 0.547 nan 8.290 nan 0.000 0.531 259 R N -0.968 119.591 120.500 0.099 0.000 3.609 259 R HA 0.247 4.587 4.340 -0.000 0.000 0.149 259 R C 0.857 177.223 176.300 0.110 0.000 0.948 259 R CA -0.374 55.788 56.100 0.103 0.000 1.014 259 R CB 0.216 30.551 30.300 0.058 0.000 1.404 259 R HN 0.198 nan 8.270 nan 0.000 0.493 260 R N 2.744 123.265 120.500 0.035 0.000 2.474 260 R HA 0.007 4.347 4.340 -0.000 0.000 0.339 260 R C -0.165 176.096 176.300 -0.065 0.000 1.033 260 R CA 0.316 56.410 56.100 -0.009 0.000 0.997 260 R CB 0.078 30.346 30.300 -0.053 0.000 0.963 260 R HN 0.285 nan 8.270 nan 0.000 0.438 261 E N 3.962 124.088 120.200 -0.123 0.000 2.280 261 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 261 E C -0.355 176.092 176.600 -0.256 0.000 1.064 261 E CA -0.636 55.541 56.400 -0.371 0.000 0.900 261 E CB 0.885 30.302 29.700 -0.472 0.000 1.123 261 E HN 0.461 nan 8.360 nan 0.000 0.418 262 M N 1.584 120.999 119.600 -0.308 0.000 2.643 262 M HA 0.364 4.844 4.480 -0.000 0.000 0.276 262 M C -1.903 174.295 176.300 -0.170 0.000 1.200 262 M CA -1.068 54.127 55.300 -0.175 0.000 0.863 262 M CB 1.305 33.839 32.600 -0.110 0.000 1.711 262 M HN 0.306 nan 8.290 nan 0.000 0.492 263 L N 3.043 124.205 121.223 -0.102 0.000 2.295 263 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 263 L C -1.356 175.486 176.870 -0.046 0.000 1.035 263 L CA -0.572 54.224 54.840 -0.073 0.000 0.806 263 L CB 1.498 43.528 42.059 -0.049 0.000 1.214 263 L HN 0.721 nan 8.230 nan 0.000 0.426 264 I N 7.540 128.089 120.570 -0.034 0.000 2.328 264 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 264 I C -2.097 174.016 176.117 -0.006 0.000 1.012 264 I CA -2.431 58.858 61.300 -0.017 0.000 1.195 264 I CB 1.345 39.338 38.000 -0.011 0.000 1.350 264 I HN 0.336 nan 8.210 nan 0.000 0.464 265 P HA 0.149 nan 4.420 nan 0.000 0.276 265 P C -0.114 177.185 177.300 -0.002 0.000 1.243 265 P CA -0.261 62.836 63.100 -0.005 0.000 0.768 265 P CB 0.979 32.673 31.700 -0.009 0.000 0.856 266 A N 3.581 126.401 122.820 0.001 0.000 2.609 266 A HA 0.284 4.604 4.320 -0.000 0.000 0.232 266 A C 1.636 179.218 177.584 -0.004 0.000 1.041 266 A CA 1.061 53.100 52.037 0.003 0.000 0.753 266 A CB -1.449 17.551 19.000 0.000 0.000 0.966 266 A HN 0.936 nan 8.150 nan 0.000 0.510 267 G N 0.773 109.570 108.800 -0.004 0.000 2.184 267 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.264 267 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.264 267 G C 0.501 175.397 174.900 -0.007 0.000 0.975 267 G CA 1.158 46.254 45.100 -0.007 0.000 0.642 267 G HN 2.294 nan 8.290 nan 0.000 0.536 268 S N -0.583 115.113 115.700 -0.006 0.000 2.617 268 S HA 0.769 5.239 4.470 -0.000 0.000 0.283 268 S C 0.067 174.664 174.600 -0.006 0.000 1.189 268 S CA -0.099 58.097 58.200 -0.006 0.000 1.036 268 S CB 1.787 64.984 63.200 -0.005 0.000 1.014 268 S HN 1.136 nan 8.310 nan 0.000 0.522 269 R N 1.268 121.765 120.500 -0.005 0.000 2.393 269 R HA 0.614 4.954 4.340 -0.000 0.000 0.315 269 R C -1.251 175.049 176.300 0.000 0.000 0.952 269 R CA -0.947 55.150 56.100 -0.005 0.000 0.842 269 R CB 0.780 31.077 30.300 -0.005 0.000 1.163 269 R HN 0.523 nan 8.270 nan 0.000 0.450 270 L N 2.818 124.041 121.223 0.001 0.000 2.361 270 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 270 L C -0.618 176.259 176.870 0.011 0.000 1.113 270 L CA 0.464 55.308 54.840 0.006 0.000 0.849 270 L CB 0.658 42.722 42.059 0.007 0.000 1.155 270 L HN 0.729 nan 8.230 nan 0.000 0.452 271 E N 4.507 124.717 120.200 0.016 0.000 2.145 271 E HA 0.512 4.861 4.350 -0.000 0.000 0.270 271 E C -1.275 175.343 176.600 0.029 0.000 0.906 271 E CA -0.728 55.685 56.400 0.021 0.000 0.761 271 E CB 2.179 31.892 29.700 0.021 0.000 1.116 271 E HN 0.402 nan 8.360 nan 0.000 0.408 272 V N 2.762 122.695 119.914 0.031 0.000 2.540 272 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 272 V C 0.171 176.289 176.094 0.040 0.000 1.035 272 V CA -0.490 61.833 62.300 0.038 0.000 0.873 272 V CB 1.652 33.497 31.823 0.036 0.000 0.992 272 V HN 0.930 nan 8.190 nan 0.000 0.428 273 T N 1.280 115.863 114.554 0.048 0.000 2.647 273 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 273 T C -0.505 174.229 174.700 0.056 0.000 1.126 273 T CA -0.981 61.147 62.100 0.046 0.000 1.040 273 T CB 1.631 70.524 68.868 0.041 0.000 1.472 273 T HN 0.543 nan 8.240 nan 0.000 0.500 274 R N 0.108 120.638 120.500 0.050 0.000 2.296 274 R HA 0.430 4.770 4.340 -0.000 0.000 0.323 274 R C -0.081 176.257 176.300 0.064 0.000 1.067 274 R CA -0.528 55.605 56.100 0.055 0.000 0.946 274 R CB -0.274 30.050 30.300 0.042 0.000 0.991 274 R HN 0.774 nan 8.270 nan 0.000 0.448 275 C N 4.895 124.248 119.300 0.087 0.000 2.632 275 C HA 0.035 4.494 4.460 -0.000 0.000 0.415 275 C C 2.077 177.105 174.990 0.064 0.000 1.332 275 C CA -0.478 58.594 59.018 0.090 0.000 1.874 275 C CB 0.183 28.006 27.740 0.139 0.000 2.596 275 C HN 0.877 nan 8.230 nan 0.000 0.590 276 V N 5.465 125.406 119.914 0.045 0.000 2.626 276 V HA -0.010 4.110 4.120 -0.000 0.000 0.252 276 V C 1.409 177.518 176.094 0.025 0.000 1.067 276 V CA 1.960 64.279 62.300 0.032 0.000 1.081 276 V CB -0.198 31.639 31.823 0.023 0.000 0.686 276 V HN 1.006 nan 8.190 nan 0.000 0.468 277 T N 1.531 116.096 114.554 0.018 0.000 2.891 277 T HA 0.346 4.696 4.350 -0.000 0.000 0.315 277 T C 0.139 174.844 174.700 0.008 0.000 1.054 277 T CA -0.017 62.080 62.100 -0.005 0.000 0.958 277 T CB 0.801 69.640 68.868 -0.048 0.000 1.008 277 T HN 0.378 nan 8.240 nan 0.000 0.521 278 S N 1.885 117.607 115.700 0.036 0.000 2.645 278 S HA 0.442 4.912 4.470 -0.000 0.000 0.266 278 S C 0.414 175.065 174.600 0.084 0.000 1.258 278 S CA -0.786 57.461 58.200 0.079 0.000 0.990 278 S CB 0.937 64.190 63.200 0.089 0.000 0.967 278 S HN 0.453 nan 8.310 nan 0.000 0.556 279 V N 2.628 122.648 119.914 0.176 0.000 2.406 279 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 279 V C 0.145 176.428 176.094 0.315 0.000 1.043 279 V CA -0.549 61.876 62.300 0.209 0.000 0.915 279 V CB 0.753 32.781 31.823 0.341 0.000 0.988 279 V HN 0.699 nan 8.190 nan 0.000 0.466 280 K N 4.465 124.978 120.400 0.188 0.000 2.412 280 K HA 0.170 4.490 4.320 -0.000 0.000 0.281 280 K C -1.083 175.663 176.600 0.243 0.000 1.027 280 K CA 0.089 56.501 56.287 0.208 0.000 0.989 280 K CB 0.603 33.166 32.500 0.107 0.000 0.935 280 K HN 0.521 nan 8.250 nan 0.000 0.475 281 W N 1.137 122.482 121.300 0.075 0.000 2.529 281 W HA 0.379 5.038 4.660 -0.000 0.000 0.321 281 W C -0.349 176.205 176.519 0.058 0.000 1.047 281 W CA -0.604 56.792 57.345 0.086 0.000 1.216 281 W CB 1.535 31.049 29.460 0.091 0.000 1.357 281 W HN 0.574 nan 8.180 nan 0.000 0.489 282 A N 5.261 128.141 122.820 0.099 0.000 2.350 282 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 282 A C -0.054 177.582 177.584 0.087 0.000 1.231 282 A CA -0.570 51.458 52.037 -0.014 0.000 0.883 282 A CB 0.033 18.812 19.000 -0.368 0.000 1.133 282 A HN 0.489 nan 8.150 nan 0.000 0.533 283 R N 2.208 122.803 120.500 0.160 0.000 2.346 283 R HA 0.635 4.975 4.340 -0.000 0.000 0.311 283 R C -1.076 175.281 176.300 0.095 0.000 0.983 283 R CA -0.567 55.618 56.100 0.143 0.000 0.880 283 R CB 1.027 31.416 30.300 0.149 0.000 1.100 283 R HN 0.740 nan 8.270 nan 0.000 0.453 284 L N -1.510 119.736 121.223 0.038 0.000 2.506 284 L HA 0.459 4.799 4.340 -0.000 0.000 0.257 284 L C -0.857 175.993 176.870 -0.033 0.000 0.964 284 L CA -1.140 53.673 54.840 -0.045 0.000 0.836 284 L CB 1.092 43.062 42.059 -0.148 0.000 1.384 284 L HN 0.215 nan 8.230 nan 0.000 0.410 285 D N 2.336 122.707 120.400 -0.047 0.000 2.899 285 D HA 0.257 4.897 4.640 -0.000 0.000 0.254 285 D C 0.210 176.513 176.300 0.005 0.000 1.320 285 D CA 1.070 55.067 54.000 -0.005 0.000 0.929 285 D CB -0.083 40.720 40.800 0.004 0.000 1.148 285 D HN 0.888 nan 8.370 nan 0.000 0.571 286 S N -0.052 115.662 115.700 0.023 0.000 2.697 286 S HA 0.762 5.232 4.470 -0.000 0.000 0.289 286 S C -0.366 174.251 174.600 0.029 0.000 1.149 286 S CA -1.128 57.086 58.200 0.023 0.000 0.850 286 S CB 1.594 64.810 63.200 0.027 0.000 1.151 286 S HN 0.405 nan 8.310 nan 0.000 0.491 287 A N 2.667 125.496 122.820 0.015 0.000 2.548 287 A HA 0.489 4.809 4.320 -0.000 0.000 0.247 287 A C -1.953 175.648 177.584 0.029 0.000 1.067 287 A CA -0.785 51.257 52.037 0.008 0.000 0.757 287 A CB -0.921 18.063 19.000 -0.026 0.000 0.996 287 A HN 0.657 nan 8.150 nan 0.000 0.504 288 P HA 0.010 nan 4.420 nan 0.000 0.272 288 P C 0.799 178.148 177.300 0.082 0.000 1.223 288 P CA -0.304 62.852 63.100 0.093 0.000 0.784 288 P CB 0.431 32.200 31.700 0.114 0.000 0.923 289 F N 3.025 122.947 119.950 -0.047 0.000 2.082 289 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 289 F C 2.082 177.779 175.800 -0.171 0.000 1.091 289 F CA 2.749 60.644 58.000 -0.175 0.000 1.230 289 F CB -1.610 37.130 39.000 -0.434 0.000 0.983 289 F HN 0.272 nan 8.300 nan 0.000 0.485 290 T N 0.124 114.565 114.554 -0.189 0.000 2.721 290 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 290 T C 1.586 176.152 174.700 -0.222 0.000 1.038 290 T CA 1.762 63.778 62.100 -0.140 0.000 1.145 290 T CB -0.455 68.531 68.868 0.197 0.000 0.858 290 T HN 0.383 nan 8.240 nan 0.000 0.459 291 D N 0.732 121.038 120.400 -0.157 0.000 2.123 291 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 291 D C 2.429 178.606 176.300 -0.205 0.000 0.976 291 D CA 0.743 54.656 54.000 -0.146 0.000 0.831 291 D CB -0.162 40.587 40.800 -0.086 0.000 0.974 291 D HN 0.407 nan 8.370 nan 0.000 0.469 292 R N 0.431 120.784 120.500 -0.245 0.000 2.083 292 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 292 R C 2.354 178.442 176.300 -0.354 0.000 1.137 292 R CA 0.702 56.618 56.100 -0.306 0.000 0.951 292 R CB -0.645 29.529 30.300 -0.210 0.000 0.851 292 R HN 0.120 nan 8.270 nan 0.000 0.434 293 L N 1.070 122.071 121.223 -0.369 0.000 1.990 293 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 293 L C 2.229 179.027 176.870 -0.121 0.000 1.072 293 L CA 1.710 56.420 54.840 -0.216 0.000 0.755 293 L CB -0.503 41.239 42.059 -0.528 0.000 0.889 293 L HN -0.042 nan 8.230 nan 0.000 0.432 294 V N -0.692 119.140 119.914 -0.137 0.000 2.343 294 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 294 V C 2.729 178.764 176.094 -0.099 0.000 1.051 294 V CA 1.939 64.197 62.300 -0.069 0.000 1.036 294 V CB -0.742 31.032 31.823 -0.082 0.000 0.654 294 V HN 0.398 nan 8.190 nan 0.000 0.451 295 R N 0.534 120.935 120.500 -0.165 0.000 2.081 295 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 295 R C 2.291 178.447 176.300 -0.239 0.000 1.131 295 R CA 1.738 57.730 56.100 -0.180 0.000 0.960 295 R CB -0.443 29.735 30.300 -0.204 0.000 0.856 295 R HN 0.440 nan 8.270 nan 0.000 0.436 296 K N -0.608 119.561 120.400 -0.385 0.000 2.002 296 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 296 K C 1.309 177.618 176.600 -0.485 0.000 1.048 296 K CA 1.660 57.603 56.287 -0.574 0.000 0.930 296 K CB -0.282 31.641 32.500 -0.962 0.000 0.714 296 K HN 0.129 nan 8.250 nan 0.000 0.438 297 F N 0.224 120.133 119.950 -0.069 0.000 2.776 297 F HA 0.328 4.854 4.527 -0.000 0.000 0.300 297 F C 0.257 176.039 175.800 -0.029 0.000 1.116 297 F CA 0.155 58.132 58.000 -0.038 0.000 1.375 297 F CB 0.106 39.091 39.000 -0.025 0.000 1.109 297 F HN -0.003 nan 8.300 nan 0.000 0.585 298 R N 0.164 120.708 120.500 0.074 0.000 3.654 298 R HA -0.153 4.187 4.340 -0.000 0.000 0.302 298 R C -0.652 175.685 176.300 0.061 0.000 1.166 298 R CA -0.026 56.100 56.100 0.043 0.000 0.810 298 R CB -2.276 28.049 30.300 0.041 0.000 1.323 298 R HN 0.187 nan 8.270 nan 0.000 0.478 299 L N 2.318 123.588 121.223 0.078 0.000 2.540 299 L HA 0.159 4.499 4.340 -0.000 0.000 0.276 299 L C -1.141 175.746 176.870 0.028 0.000 1.212 299 L CA -1.202 53.676 54.840 0.062 0.000 0.893 299 L CB -0.213 41.884 42.059 0.064 0.000 1.138 299 L HN -0.083 nan 8.230 nan 0.000 0.491 300 P HA 0.111 nan 4.420 nan 0.000 0.279 300 P C -0.132 177.179 177.300 0.017 0.000 1.239 300 P CA -0.246 62.868 63.100 0.023 0.000 0.789 300 P CB 1.947 33.663 31.700 0.027 0.000 0.933 301 V N 2.601 122.529 119.914 0.024 0.000 3.261 301 V HA 0.070 4.190 4.120 -0.000 0.000 0.330 301 V C 0.785 176.934 176.094 0.092 0.000 1.461 301 V CA -0.436 61.879 62.300 0.025 0.000 1.127 301 V CB 0.064 31.872 31.823 -0.025 0.000 1.044 301 V HN 0.440 nan 8.190 nan 0.000 0.499 302 I N 2.722 123.339 120.570 0.079 0.000 2.618 302 I HA 0.544 4.713 4.170 -0.000 0.000 0.284 302 I C 1.246 177.428 176.117 0.109 0.000 1.146 302 I CA 1.687 63.042 61.300 0.092 0.000 1.425 302 I CB 0.376 38.412 38.000 0.060 0.000 1.383 302 I HN 0.391 nan 8.210 nan 0.000 0.562 303 G N 5.490 114.365 108.800 0.125 0.000 2.195 303 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 303 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 303 G C -0.048 174.952 174.900 0.166 0.000 0.990 303 G CA -0.038 45.129 45.100 0.111 0.000 0.639 303 G HN 0.852 nan 8.290 nan 0.000 0.514 304 W N 2.813 124.120 121.300 0.010 0.000 2.223 304 W HA 0.615 5.275 4.660 -0.000 0.000 0.334 304 W C 1.155 177.679 176.519 0.009 0.000 1.334 304 W CA 0.183 57.534 57.345 0.011 0.000 1.246 304 W CB 0.451 29.920 29.460 0.014 0.000 1.184 304 W HN 0.206 nan 8.180 nan 0.000 0.563 305 R N 2.472 122.639 120.500 -0.555 0.000 2.005 305 R HA 0.382 4.722 4.340 -0.000 0.000 0.213 305 R C 1.375 177.001 176.300 -1.123 0.000 1.308 305 R CA 0.818 56.554 56.100 -0.607 0.000 1.022 305 R CB -0.353 29.770 30.300 -0.296 0.000 0.883 305 R HN 0.770 nan 8.270 nan 0.000 0.470 306 G N -0.636 107.542 108.800 -1.037 0.000 3.685 306 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 306 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 306 G C -0.230 174.535 174.900 -0.225 0.000 0.987 306 G CA -0.045 44.541 45.100 -0.856 0.000 0.884 306 G HN 0.203 nan 8.290 nan 0.000 0.406 307 K N 0.000 120.299 120.400 -0.168 0.000 2.780 307 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 307 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 307 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543