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 1xy3_1_F DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 V N 2.607 122.491 119.914 -0.050 0.000 2.311 3 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 3 V C 0.822 176.866 176.094 -0.083 0.000 1.022 3 V CA -0.332 61.910 62.300 -0.098 0.000 0.830 3 V CB 0.969 32.705 31.823 -0.144 0.000 1.012 3 V HN 0.867 nan 8.190 nan 0.000 0.452 4 K N 3.307 123.660 120.400 -0.078 0.000 2.186 4 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 4 K C 0.609 177.171 176.600 -0.063 0.000 1.052 4 K CA 0.939 57.192 56.287 -0.057 0.000 0.965 4 K CB 0.564 33.037 32.500 -0.045 0.000 0.746 4 K HN 0.654 nan 8.250 nan 0.000 0.457 5 A N 0.470 123.233 122.820 -0.095 0.000 2.594 5 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 5 A C -1.744 175.750 177.584 -0.151 0.000 1.071 5 A CA -0.401 51.582 52.037 -0.089 0.000 0.685 5 A CB 1.962 20.924 19.000 -0.064 0.000 1.285 5 A HN 0.099 nan 8.150 nan 0.000 0.405 6 A N 1.204 123.955 122.820 -0.114 0.000 2.547 6 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 6 A C -0.780 176.825 177.584 0.034 0.000 1.062 6 A CA -0.495 51.459 52.037 -0.138 0.000 0.748 6 A CB 1.196 19.954 19.000 -0.402 0.000 1.288 6 A HN 0.962 nan 8.150 nan 0.000 0.396 7 R N 0.104 120.665 120.500 0.101 0.000 2.799 7 R HA 0.839 5.179 4.340 -0.000 0.000 0.270 7 R C -1.499 174.962 176.300 0.268 0.000 1.010 7 R CA -0.696 55.499 56.100 0.159 0.000 0.916 7 R CB 2.220 32.550 30.300 0.051 0.000 1.228 7 R HN 1.212 nan 8.270 nan 0.000 0.469 8 Y N -1.856 118.451 120.300 0.013 0.000 2.620 8 Y HA 0.742 5.292 4.550 -0.000 0.000 0.331 8 Y C -0.768 175.091 175.900 -0.069 0.000 1.173 8 Y CA -0.462 57.633 58.100 -0.008 0.000 1.076 8 Y CB 1.041 39.509 38.460 0.014 0.000 1.336 8 Y HN 0.838 nan 8.280 nan 0.000 0.459 9 G N 1.960 110.524 108.800 -0.392 0.000 2.356 9 G HA2 0.428 4.388 3.960 -0.000 0.000 0.281 9 G HA3 0.428 4.388 3.960 -0.000 0.000 0.281 9 G C -2.204 172.563 174.900 -0.221 0.000 1.246 9 G CA -1.161 43.634 45.100 -0.508 0.000 0.889 9 G HN 0.554 nan 8.290 nan 0.000 0.486 10 K N 0.687 120.963 120.400 -0.206 0.000 2.323 10 K HA 0.635 4.955 4.320 -0.000 0.000 0.259 10 K C -1.386 175.159 176.600 -0.092 0.000 0.947 10 K CA -0.652 55.566 56.287 -0.115 0.000 0.819 10 K CB 1.612 34.048 32.500 -0.107 0.000 1.109 10 K HN 0.490 nan 8.250 nan 0.000 0.429 11 D N 1.751 122.119 120.400 -0.053 0.000 2.326 11 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 11 D C -0.524 175.768 176.300 -0.013 0.000 1.001 11 D CA 0.134 54.112 54.000 -0.036 0.000 0.961 11 D CB 0.740 41.525 40.800 -0.026 0.000 1.183 11 D HN 0.596 nan 8.370 nan 0.000 0.502 12 N N 0.666 119.367 118.700 0.001 0.000 2.725 12 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 12 N C -0.942 174.591 175.510 0.039 0.000 1.031 12 N CA 0.337 53.403 53.050 0.026 0.000 0.720 12 N CB -1.279 37.223 38.487 0.025 0.000 0.930 12 N HN 0.123 nan 8.380 nan 0.000 0.543 13 V N 1.467 121.400 119.914 0.030 0.000 2.353 13 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 13 V C 1.075 177.233 176.094 0.106 0.000 1.049 13 V CA -0.431 61.895 62.300 0.042 0.000 0.896 13 V CB 0.720 32.506 31.823 -0.061 0.000 1.025 13 V HN 0.110 nan 8.190 nan 0.000 0.475 14 R N 3.822 124.417 120.500 0.159 0.000 2.347 14 R HA 0.555 4.895 4.340 -0.000 0.000 0.304 14 R C -0.929 175.535 176.300 0.274 0.000 1.072 14 R CA -0.326 55.886 56.100 0.187 0.000 0.980 14 R CB 1.041 31.422 30.300 0.134 0.000 0.986 14 R HN 0.488 nan 8.270 nan 0.000 0.448 15 V N 4.101 124.168 119.914 0.256 0.000 2.588 15 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 15 V C -1.099 175.148 176.094 0.254 0.000 1.042 15 V CA -1.017 61.452 62.300 0.281 0.000 0.877 15 V CB 1.422 33.380 31.823 0.224 0.000 0.996 15 V HN 0.669 nan 8.190 nan 0.000 0.425 16 Y N 4.030 124.383 120.300 0.088 0.000 2.462 16 Y HA 0.765 5.315 4.550 -0.000 0.000 0.346 16 Y C -0.556 175.360 175.900 0.026 0.000 0.976 16 Y CA -0.910 57.226 58.100 0.060 0.000 1.044 16 Y CB 1.834 40.310 38.460 0.027 0.000 1.230 16 Y HN 0.644 nan 8.280 nan 0.000 0.455 17 K N 5.909 125.962 120.400 -0.578 0.000 2.553 17 K HA 0.592 4.912 4.320 -0.000 0.000 0.250 17 K C -2.407 173.883 176.600 -0.517 0.000 0.953 17 K CA -0.802 55.243 56.287 -0.403 0.000 0.800 17 K CB 2.148 34.537 32.500 -0.186 0.000 1.243 17 K HN 0.642 nan 8.250 nan 0.000 0.435 18 V N 4.421 124.123 119.914 -0.353 0.000 2.547 18 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 18 V C -1.156 174.945 176.094 0.011 0.000 1.040 18 V CA -0.352 61.832 62.300 -0.194 0.000 0.913 18 V CB 1.466 33.249 31.823 -0.067 0.000 0.992 18 V HN 0.887 nan 8.190 nan 0.000 0.449 19 H N 6.332 125.394 119.070 -0.015 0.000 2.587 19 H HA 0.502 5.058 4.556 -0.000 0.000 0.325 19 H C -1.034 174.315 175.328 0.035 0.000 1.012 19 H CA -0.731 55.336 56.048 0.032 0.000 1.213 19 H CB 1.261 31.082 29.762 0.099 0.000 1.431 19 H HN 0.704 nan 8.280 nan 0.000 0.492 20 K N 3.941 124.215 120.400 -0.210 0.000 2.235 20 K HA 0.174 4.494 4.320 -0.000 0.000 0.266 20 K C -0.773 175.732 176.600 -0.159 0.000 0.980 20 K CA -0.955 55.287 56.287 -0.075 0.000 0.849 20 K CB 1.665 34.134 32.500 -0.052 0.000 1.098 20 K HN 0.427 nan 8.250 nan 0.000 0.445 21 D N 2.886 123.312 120.400 0.043 0.000 2.347 21 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 21 D C 1.248 177.561 176.300 0.022 0.000 1.149 21 D CA 0.065 54.105 54.000 0.067 0.000 0.850 21 D CB 1.225 42.125 40.800 0.167 0.000 1.061 21 D HN 0.643 nan 8.370 nan 0.000 0.487 22 E N 3.778 123.974 120.200 -0.007 0.000 2.033 22 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 22 E C 2.035 178.638 176.600 0.005 0.000 1.011 22 E CA 2.634 59.029 56.400 -0.008 0.000 0.815 22 E CB -1.237 nan 29.700 nan 0.000 0.755 22 E HN 0.628 nan 8.360 nan 0.000 0.451 23 K N 0.478 120.887 120.400 0.014 0.000 1.971 23 K HA -0.186 4.134 4.320 -0.000 0.000 0.221 23 K C 2.724 179.333 176.600 0.015 0.000 1.050 23 K CA 3.180 59.475 56.287 0.014 0.000 0.967 23 K CB -1.890 nan 32.500 nan 0.000 0.733 23 K HN 0.830 nan 8.250 nan 0.000 0.445 24 T N -4.007 110.562 114.554 0.025 0.000 2.904 24 T HA 0.269 4.619 4.350 -0.000 0.000 0.267 24 T C 1.932 176.644 174.700 0.020 0.000 1.059 24 T CA 1.671 63.784 62.100 0.021 0.000 1.137 24 T CB -0.291 68.594 68.868 0.029 0.000 0.879 24 T HN 1.773 nan 8.240 nan 0.000 0.467 25 G N 0.512 109.330 108.800 0.030 0.000 2.176 25 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 25 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 25 G C 0.085 175.020 174.900 0.058 0.000 0.979 25 G CA -0.040 45.078 45.100 0.031 0.000 0.641 25 G HN 0.803 nan 8.290 nan 0.000 0.530 26 V N 2.142 122.096 119.914 0.067 0.000 2.470 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 26 V C 0.681 176.867 176.094 0.154 0.000 1.040 26 V CA 0.192 62.544 62.300 0.086 0.000 1.008 26 V CB 1.118 32.977 31.823 0.060 0.000 0.990 26 V HN 0.478 nan 8.190 nan 0.000 0.477 27 Q N 2.975 122.890 119.800 0.192 0.000 2.245 27 Q HA 0.577 4.917 4.340 -0.000 0.000 0.256 27 Q C -0.548 175.650 176.000 0.331 0.000 0.942 27 Q CA -0.528 55.425 55.803 0.251 0.000 0.896 27 Q CB 2.035 30.917 28.738 0.241 0.000 1.272 27 Q HN 0.692 nan 8.270 nan 0.000 0.442 28 T N 1.450 116.131 114.554 0.211 0.000 2.841 28 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 28 T C -0.344 174.152 174.700 -0.340 0.000 0.991 28 T CA -0.662 61.441 62.100 0.006 0.000 0.966 28 T CB 1.216 70.029 68.868 -0.092 0.000 0.962 28 T HN 0.472 nan 8.240 nan 0.000 0.438 29 V N 1.478 120.928 119.914 -0.773 0.000 2.834 29 V HA 0.806 4.926 4.120 -0.000 0.000 0.313 29 V C -1.574 173.987 176.094 -0.889 0.000 1.060 29 V CA -0.884 60.909 62.300 -0.846 0.000 0.989 29 V CB 1.092 32.358 31.823 -0.929 0.000 1.041 29 V HN 0.819 nan 8.190 nan 0.000 0.459 30 Y N 0.845 120.891 120.300 -0.423 0.000 2.332 30 Y HA 0.638 5.188 4.550 -0.000 0.000 0.325 30 Y C -0.157 175.683 175.900 -0.101 0.000 1.054 30 Y CA -0.470 57.510 58.100 -0.201 0.000 1.119 30 Y CB 1.900 40.221 38.460 -0.232 0.000 1.168 30 Y HN 0.904 nan 8.280 nan 0.000 0.439 31 E N 5.554 125.925 120.200 0.285 0.000 2.199 31 E HA 0.800 5.150 4.350 -0.000 0.000 0.269 31 E C -0.995 175.800 176.600 0.324 0.000 0.899 31 E CA -0.792 55.826 56.400 0.362 0.000 0.772 31 E CB 1.296 31.341 29.700 0.576 0.000 1.155 31 E HN 0.687 nan 8.360 nan 0.000 0.408 32 M N 0.853 120.628 119.600 0.292 0.000 2.721 32 M HA 0.541 5.021 4.480 -0.000 0.000 0.271 32 M C -1.427 175.026 176.300 0.256 0.000 1.259 32 M CA -0.861 54.577 55.300 0.229 0.000 0.835 32 M CB 2.194 34.836 32.600 0.070 0.000 1.689 32 M HN 0.264 nan 8.290 nan 0.000 0.470 33 T N 1.702 116.377 114.554 0.201 0.000 2.809 33 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 33 T C -0.710 174.040 174.700 0.083 0.000 0.992 33 T CA -0.487 61.716 62.100 0.172 0.000 0.957 33 T CB 1.690 70.689 68.868 0.219 0.000 0.942 33 T HN 0.498 nan 8.240 nan 0.000 0.439 34 V N 2.151 122.106 119.914 0.068 0.000 2.581 34 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 34 V C -0.054 176.036 176.094 -0.007 0.000 1.041 34 V CA -0.896 61.426 62.300 0.036 0.000 0.907 34 V CB 1.732 33.592 31.823 0.062 0.000 0.994 34 V HN 1.048 nan 8.190 nan 0.000 0.442 35 C N 4.655 123.937 119.300 -0.030 0.000 2.431 35 C HA 0.838 5.298 4.460 -0.000 0.000 0.321 35 C C -0.722 174.213 174.990 -0.091 0.000 1.202 35 C CA -0.137 58.846 59.018 -0.059 0.000 1.398 35 C CB 0.752 28.463 27.740 -0.048 0.000 2.047 35 C HN 0.747 nan 8.230 nan 0.000 0.465 36 V N 7.543 127.369 119.914 -0.147 0.000 2.482 36 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 36 V C -0.503 175.411 176.094 -0.299 0.000 1.026 36 V CA -0.327 61.835 62.300 -0.229 0.000 0.856 36 V CB 1.505 33.139 31.823 -0.316 0.000 1.001 36 V HN 0.789 nan 8.190 nan 0.000 0.424 37 L N 6.015 127.102 121.223 -0.226 0.000 2.341 37 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 37 L C -0.788 175.959 176.870 -0.205 0.000 1.005 37 L CA -0.538 54.173 54.840 -0.215 0.000 0.818 37 L CB 2.072 44.087 42.059 -0.073 0.000 1.259 37 L HN 0.455 nan 8.230 nan 0.000 0.418 38 L N 2.431 123.454 121.223 -0.333 0.000 2.322 38 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 38 L C -0.371 176.486 176.870 -0.021 0.000 1.012 38 L CA -0.577 54.108 54.840 -0.257 0.000 0.815 38 L CB 2.004 43.806 42.059 -0.429 0.000 1.295 38 L HN 0.543 nan 8.230 nan 0.000 0.438 39 E N -0.326 119.867 120.200 -0.011 0.000 2.340 39 E HA 0.748 5.098 4.350 -0.000 0.000 0.273 39 E C -0.715 175.891 176.600 0.010 0.000 0.891 39 E CA -0.513 55.927 56.400 0.067 0.000 0.757 39 E CB 2.795 32.571 29.700 0.126 0.000 1.231 39 E HN 0.776 nan 8.360 nan 0.000 0.439 40 G N 1.248 110.076 108.800 0.046 0.000 2.360 40 G HA2 0.011 3.971 3.960 -0.000 0.000 0.276 40 G HA3 0.011 3.971 3.960 -0.000 0.000 0.276 40 G C -1.287 173.669 174.900 0.093 0.000 1.256 40 G CA -0.878 44.225 45.100 0.005 0.000 0.890 40 G HN 0.446 nan 8.290 nan 0.000 0.486 41 E N 1.402 121.663 120.200 0.102 0.000 1.999 41 E HA 0.217 4.567 4.350 -0.000 0.000 0.296 41 E C 1.003 177.707 176.600 0.173 0.000 1.187 41 E CA 0.003 56.502 56.400 0.166 0.000 1.229 41 E CB -0.229 29.596 29.700 0.208 0.000 1.131 41 E HN 0.474 nan 8.360 nan 0.000 0.478 42 I N -2.229 118.431 120.570 0.150 0.000 4.147 42 I HA 0.189 4.359 4.170 -0.000 0.000 0.329 42 I C 0.687 176.918 176.117 0.190 0.000 1.424 42 I CA -0.195 61.196 61.300 0.152 0.000 1.127 42 I CB 0.335 38.412 38.000 0.129 0.000 1.128 42 I HN -0.016 nan 8.210 nan 0.000 0.417 43 E N 2.375 122.670 120.200 0.158 0.000 2.147 43 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 43 E C 2.174 178.882 176.600 0.179 0.000 1.005 43 E CA 2.892 59.385 56.400 0.154 0.000 0.810 43 E CB -0.461 29.282 29.700 0.073 0.000 0.736 43 E HN 0.733 nan 8.360 nan 0.000 0.460 44 T N -1.546 113.073 114.554 0.109 0.000 2.881 44 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 44 T C 1.976 176.693 174.700 0.029 0.000 1.068 44 T CA 1.260 63.397 62.100 0.061 0.000 1.131 44 T CB -0.534 68.352 68.868 0.029 0.000 0.871 44 T HN 0.233 nan 8.240 nan 0.000 0.479 45 S N 0.723 116.420 115.700 -0.004 0.000 2.419 45 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 45 S C 1.697 176.151 174.600 -0.243 0.000 1.016 45 S CA 0.671 58.766 58.200 -0.174 0.000 0.974 45 S CB -0.819 62.181 63.200 -0.334 0.000 0.786 45 S HN 0.662 nan 8.310 nan 0.000 0.492 46 Y N 2.544 122.812 120.300 -0.053 0.000 2.262 46 Y HA 0.053 4.603 4.550 -0.000 0.000 0.295 46 Y C 3.314 179.197 175.900 -0.029 0.000 1.121 46 Y CA 1.093 59.168 58.100 -0.042 0.000 1.144 46 Y CB -1.053 37.386 38.460 -0.034 0.000 1.043 46 Y HN 0.460 nan 8.280 nan 0.000 0.528 47 T N -1.326 113.317 114.554 0.148 0.000 2.770 47 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 47 T C 1.211 175.932 174.700 0.034 0.000 1.039 47 T CA 1.075 63.219 62.100 0.075 0.000 1.142 47 T CB -0.169 68.736 68.868 0.062 0.000 0.868 47 T HN 0.164 nan 8.240 nan 0.000 0.435 48 K N 1.239 121.650 120.400 0.019 0.000 2.478 48 K HA 0.649 4.969 4.320 -0.000 0.000 0.205 48 K C 0.771 177.357 176.600 -0.022 0.000 1.033 48 K CA 0.199 56.486 56.287 -0.001 0.000 1.091 48 K CB 0.755 33.255 32.500 0.001 0.000 0.844 48 K HN 0.435 nan 8.250 nan 0.000 0.507 49 A N 2.345 125.141 122.820 -0.040 0.000 2.783 49 A HA -0.202 4.118 4.320 -0.000 0.000 0.292 49 A C -0.206 177.336 177.584 -0.069 0.000 1.495 49 A CA 1.191 53.187 52.037 -0.069 0.000 0.787 49 A CB -1.960 17.008 19.000 -0.052 0.000 1.017 49 A HN 0.509 nan 8.150 nan 0.000 0.516 50 D N -0.068 120.292 120.400 -0.067 0.000 2.411 50 D HA 0.397 5.037 4.640 -0.000 0.000 0.225 50 D C 0.941 177.191 176.300 -0.084 0.000 1.156 50 D CA -0.323 53.642 54.000 -0.059 0.000 0.874 50 D CB 0.163 40.941 40.800 -0.038 0.000 1.034 50 D HN 0.243 nan 8.370 nan 0.000 0.502 51 N N 1.424 120.075 118.700 -0.082 0.000 2.461 51 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 51 N C 1.589 177.058 175.510 -0.068 0.000 1.134 51 N CA 0.214 53.208 53.050 -0.093 0.000 0.878 51 N CB 0.220 38.658 38.487 -0.081 0.000 0.972 51 N HN 0.472 nan 8.380 nan 0.000 0.456 52 S N -0.236 115.429 115.700 -0.058 0.000 2.423 52 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 52 S C 1.826 176.382 174.600 -0.073 0.000 1.014 52 S CA 1.065 59.233 58.200 -0.055 0.000 0.965 52 S CB -0.500 62.667 63.200 -0.054 0.000 0.785 52 S HN 0.112 nan 8.310 nan 0.000 0.495 53 V N -1.395 118.477 119.914 -0.071 0.000 3.623 53 V HA 0.436 4.556 4.120 -0.000 0.000 0.271 53 V C 0.460 176.630 176.094 0.127 0.000 1.248 53 V CA -0.358 61.915 62.300 -0.045 0.000 1.156 53 V CB -1.146 30.695 31.823 0.029 0.000 0.870 53 V HN 0.296 nan 8.190 nan 0.000 0.453 54 I N 1.406 121.973 120.570 -0.005 0.000 2.312 54 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 54 I C 0.101 176.236 176.117 0.029 0.000 1.031 54 I CA -0.383 60.883 61.300 -0.057 0.000 1.293 54 I CB 1.349 39.228 38.000 -0.201 0.000 1.403 54 I HN -0.087 nan 8.210 nan 0.000 0.484 55 V N 7.687 127.658 119.914 0.095 0.000 2.372 55 V HA 0.389 4.509 4.120 -0.000 0.000 0.261 55 V C 0.805 176.969 176.094 0.115 0.000 1.055 55 V CA -0.831 61.477 62.300 0.013 0.000 0.930 55 V CB 0.550 32.227 31.823 -0.244 0.000 1.031 55 V HN 0.894 nan 8.190 nan 0.000 0.479 56 A N 4.468 127.337 122.820 0.082 0.000 2.598 56 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 56 A C 1.783 179.419 177.584 0.087 0.000 1.032 56 A CA 0.739 52.830 52.037 0.090 0.000 0.760 56 A CB 0.034 19.068 19.000 0.058 0.000 0.946 56 A HN 1.125 nan 8.150 nan 0.000 0.512 57 T N -0.205 114.409 114.554 0.099 0.000 2.720 57 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 57 T C 1.412 176.119 174.700 0.012 0.000 1.037 57 T CA 1.776 63.892 62.100 0.025 0.000 1.144 57 T CB -0.408 68.481 68.868 0.035 0.000 0.864 57 T HN 0.731 nan 8.240 nan 0.000 0.444 58 D N 1.065 121.486 120.400 0.035 0.000 2.182 58 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 58 D C 2.111 178.441 176.300 0.050 0.000 0.986 58 D CA 1.377 55.402 54.000 0.041 0.000 0.847 58 D CB -0.174 40.655 40.800 0.048 0.000 0.942 58 D HN 0.485 nan 8.370 nan 0.000 0.467 59 S N 0.006 115.742 115.700 0.061 0.000 2.406 59 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 59 S C 2.176 176.834 174.600 0.096 0.000 1.020 59 S CA 0.144 58.396 58.200 0.086 0.000 0.965 59 S CB 0.033 63.297 63.200 0.106 0.000 0.798 59 S HN 0.332 nan 8.310 nan 0.000 0.488 60 I N 1.796 122.410 120.570 0.072 0.000 2.286 60 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 60 I C 2.533 178.659 176.117 0.015 0.000 1.115 60 I CA 1.171 62.526 61.300 0.090 0.000 1.392 60 I CB -0.220 37.716 38.000 -0.106 0.000 1.065 60 I HN 0.277 nan 8.210 nan 0.000 0.418 61 K N 1.134 121.504 120.400 -0.050 0.000 2.002 61 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 61 K C 1.923 178.389 176.600 -0.224 0.000 1.048 61 K CA 1.765 57.949 56.287 -0.171 0.000 0.930 61 K CB -0.112 32.340 32.500 -0.080 0.000 0.714 61 K HN 0.242 nan 8.250 nan 0.000 0.438 62 N N 0.547 119.240 118.700 -0.012 0.000 2.061 62 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 62 N C 1.787 177.309 175.510 0.021 0.000 1.030 62 N CA 2.080 55.181 53.050 0.084 0.000 0.856 62 N CB -0.961 37.587 38.487 0.101 0.000 1.023 62 N HN 0.304 nan 8.380 nan 0.000 0.424 63 T N 2.127 116.671 114.554 -0.017 0.000 2.699 63 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 63 T C 2.135 176.758 174.700 -0.128 0.000 1.036 63 T CA 0.872 62.905 62.100 -0.113 0.000 1.147 63 T CB -0.294 68.471 68.868 -0.172 0.000 0.862 63 T HN 0.202 nan 8.240 nan 0.000 0.446 64 I N -0.091 120.405 120.570 -0.123 0.000 2.118 64 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 64 I C 2.277 178.393 176.117 -0.002 0.000 1.070 64 I CA 1.635 62.871 61.300 -0.107 0.000 1.327 64 I CB -0.457 37.404 38.000 -0.232 0.000 1.034 64 I HN 0.217 nan 8.210 nan 0.000 0.405 65 Y N 0.494 120.837 120.300 0.073 0.000 2.165 65 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 65 Y C 2.379 178.303 175.900 0.040 0.000 1.155 65 Y CA 1.167 59.303 58.100 0.058 0.000 1.164 65 Y CB -0.906 37.580 38.460 0.043 0.000 0.978 65 Y HN 0.122 nan 8.280 nan 0.000 0.513 66 I N -0.781 119.883 120.570 0.156 0.000 2.202 66 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 66 I C 2.197 178.341 176.117 0.044 0.000 1.091 66 I CA 1.771 63.115 61.300 0.072 0.000 1.368 66 I CB -0.593 37.416 38.000 0.015 0.000 1.058 66 I HN 0.145 nan 8.210 nan 0.000 0.410 67 T N 0.611 115.172 114.554 0.012 0.000 2.746 67 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 67 T C 2.014 176.850 174.700 0.227 0.000 1.039 67 T CA 1.381 63.498 62.100 0.028 0.000 1.142 67 T CB -0.393 68.411 68.868 -0.108 0.000 0.866 67 T HN 0.457 nan 8.240 nan 0.000 0.444 68 A N 1.473 124.476 122.820 0.306 0.000 1.969 68 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 68 A C 2.190 179.795 177.584 0.035 0.000 1.169 68 A CA 1.886 54.017 52.037 0.156 0.000 0.635 68 A CB -0.452 18.561 19.000 0.021 0.000 0.810 68 A HN 0.450 nan 8.150 nan 0.000 0.445 69 K N 0.066 120.505 120.400 0.065 0.000 2.103 69 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 69 K C 1.821 178.431 176.600 0.018 0.000 1.052 69 K CA 1.667 57.972 56.287 0.030 0.000 0.945 69 K CB -0.183 32.341 32.500 0.041 0.000 0.722 69 K HN 0.581 nan 8.250 nan 0.000 0.443 70 Q N -0.087 119.732 119.800 0.031 0.000 2.392 70 Q HA 0.154 4.494 4.340 -0.000 0.000 0.203 70 Q C -0.278 175.736 176.000 0.023 0.000 0.917 70 Q CA 0.045 55.860 55.803 0.019 0.000 0.939 70 Q CB 0.455 29.201 28.738 0.013 0.000 1.063 70 Q HN 0.255 nan 8.270 nan 0.000 0.516 71 N N 0.776 119.502 118.700 0.045 0.000 2.629 71 N HA 0.428 5.168 4.740 -0.000 0.000 0.279 71 N C -2.896 172.617 175.510 0.004 0.000 1.344 71 N CA -1.623 51.458 53.050 0.052 0.000 0.789 71 N CB 1.676 40.233 38.487 0.117 0.000 1.508 71 N HN -0.239 nan 8.380 nan 0.000 0.516 72 P HA 0.133 nan 4.420 nan 0.000 0.286 72 P C 0.949 178.137 177.300 -0.187 0.000 1.269 72 P CA -0.404 62.628 63.100 -0.114 0.000 0.787 72 P CB 0.888 32.542 31.700 -0.077 0.000 0.920 73 V N 0.169 119.804 119.914 -0.466 0.000 3.623 73 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 73 V C 0.714 176.510 176.094 -0.496 0.000 1.248 73 V CA 0.678 62.529 62.300 -0.748 0.000 1.156 73 V CB -0.761 30.499 31.823 -0.938 0.000 0.870 73 V HN 0.572 nan 8.190 nan 0.000 0.453 74 T N 1.554 115.851 114.554 -0.428 0.000 2.893 74 T HA 0.620 4.970 4.350 -0.000 0.000 0.293 74 T C -2.943 171.671 174.700 -0.143 0.000 1.027 74 T CA -1.658 60.262 62.100 -0.300 0.000 0.988 74 T CB 2.215 70.844 68.868 -0.398 0.000 1.043 74 T HN 0.244 nan 8.240 nan 0.000 0.461 75 P HA 0.314 nan 4.420 nan 0.000 0.274 75 P C -2.114 175.115 177.300 -0.119 0.000 1.246 75 P CA -1.475 61.579 63.100 -0.077 0.000 0.795 75 P CB 0.294 32.005 31.700 0.019 0.000 1.006 76 P HA -0.163 nan 4.420 nan 0.000 0.218 76 P C 1.169 178.385 177.300 -0.140 0.000 1.148 76 P CA 1.495 64.541 63.100 -0.089 0.000 0.822 76 P CB 0.154 31.789 31.700 -0.108 0.000 0.784 77 E N -0.459 119.556 120.200 -0.309 0.000 2.110 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 77 E C 1.965 178.279 176.600 -0.477 0.000 0.988 77 E CA 0.796 56.868 56.400 -0.547 0.000 0.804 77 E CB -0.920 28.024 29.700 -1.260 0.000 0.745 77 E HN 0.135 nan 8.360 nan 0.000 0.458 78 L N -0.328 120.681 121.223 -0.357 0.000 2.044 78 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 78 L C 1.977 178.785 176.870 -0.102 0.000 1.075 78 L CA 1.534 56.253 54.840 -0.201 0.000 0.747 78 L CB -0.661 41.343 42.059 -0.092 0.000 0.903 78 L HN 0.138 nan 8.230 nan 0.000 0.435 79 F N 0.639 120.478 119.950 -0.184 0.000 2.161 79 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 79 F C 2.098 177.823 175.800 -0.125 0.000 1.089 79 F CA 1.617 59.529 58.000 -0.146 0.000 1.282 79 F CB -0.871 38.039 39.000 -0.151 0.000 1.010 79 F HN 0.148 nan 8.300 nan 0.000 0.485 80 G N -1.213 107.461 108.800 -0.210 0.000 2.408 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 80 G C 1.843 176.598 174.900 -0.241 0.000 1.150 80 G CA 0.818 45.763 45.100 -0.259 0.000 0.776 80 G HN 0.409 nan 8.290 nan 0.000 0.542 81 S N 0.296 115.868 115.700 -0.214 0.000 2.368 81 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 81 S C 2.290 176.797 174.600 -0.156 0.000 1.029 81 S CA 0.679 58.777 58.200 -0.169 0.000 0.988 81 S CB -0.182 62.907 63.200 -0.186 0.000 0.838 81 S HN 0.374 nan 8.310 nan 0.000 0.462 82 I N 0.830 121.284 120.570 -0.193 0.000 2.179 82 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 82 I C 2.239 178.237 176.117 -0.199 0.000 1.088 82 I CA 0.811 62.007 61.300 -0.173 0.000 1.357 82 I CB -0.270 37.629 38.000 -0.169 0.000 1.051 82 I HN 0.236 nan 8.210 nan 0.000 0.409 83 L N 0.959 121.975 121.223 -0.345 0.000 2.017 83 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 83 L C 2.374 179.236 176.870 -0.013 0.000 1.073 83 L CA 2.292 56.956 54.840 -0.293 0.000 0.745 83 L CB -1.302 40.477 42.059 -0.468 0.000 0.894 83 L HN 0.227 nan 8.230 nan 0.000 0.432 84 G N -2.569 106.222 108.800 -0.015 0.000 2.408 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 84 G C 1.512 176.466 174.900 0.090 0.000 1.150 84 G CA 1.086 46.233 45.100 0.078 0.000 0.776 84 G HN 0.398 nan 8.290 nan 0.000 0.542 85 T N -0.246 114.316 114.554 0.014 0.000 2.788 85 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 85 T C 1.957 176.659 174.700 0.004 0.000 1.044 85 T CA 1.583 63.684 62.100 0.001 0.000 1.139 85 T CB -0.268 68.581 68.868 -0.032 0.000 0.867 85 T HN 0.641 nan 8.240 nan 0.000 0.454 86 H N 0.129 119.124 119.070 -0.125 0.000 2.267 86 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 86 H C 1.886 177.099 175.328 -0.192 0.000 1.080 86 H CA 1.995 57.908 56.048 -0.226 0.000 1.278 86 H CB -0.466 29.059 29.762 -0.396 0.000 1.365 86 H HN 0.337 nan 8.280 nan 0.000 0.489 87 F N 0.864 120.920 119.950 0.176 0.000 2.065 87 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 87 F C 2.672 178.514 175.800 0.069 0.000 1.112 87 F CA 1.804 59.915 58.000 0.185 0.000 1.212 87 F CB -0.681 38.382 39.000 0.105 0.000 0.975 87 F HN 0.369 nan 8.300 nan 0.000 0.476 88 I N -2.101 118.570 120.570 0.167 0.000 2.493 88 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 88 I C 1.898 178.025 176.117 0.018 0.000 1.160 88 I CA 1.659 63.003 61.300 0.073 0.000 1.445 88 I CB -0.653 37.377 38.000 0.050 0.000 1.086 88 I HN 0.190 nan 8.210 nan 0.000 0.433 89 E N 1.239 121.404 120.200 -0.058 0.000 2.190 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 89 E C 1.940 178.412 176.600 -0.212 0.000 0.978 89 E CA 0.526 56.856 56.400 -0.117 0.000 0.839 89 E CB 0.198 29.815 29.700 -0.139 0.000 0.787 89 E HN 0.380 nan 8.360 nan 0.000 0.473 90 K N -0.176 120.005 120.400 -0.365 0.000 2.305 90 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 90 K C -0.504 175.703 176.600 -0.655 0.000 1.047 90 K CA 0.661 56.584 56.287 -0.608 0.000 0.976 90 K CB 0.268 32.173 32.500 -0.992 0.000 0.765 90 K HN -0.035 nan 8.250 nan 0.000 0.474 91 Y N 0.884 121.158 120.300 -0.043 0.000 2.338 91 Y HA 0.339 4.889 4.550 -0.000 0.000 0.328 91 Y C 0.491 176.413 175.900 0.037 0.000 0.965 91 Y CA -1.141 56.989 58.100 0.049 0.000 1.208 91 Y CB 1.456 39.950 38.460 0.058 0.000 1.132 91 Y HN -0.072 nan 8.280 nan 0.000 0.469 92 N N 1.296 120.127 118.700 0.218 0.000 2.149 92 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 92 N C 1.653 177.243 175.510 0.133 0.000 1.019 92 N CA 1.695 54.843 53.050 0.164 0.000 0.857 92 N CB -0.163 38.411 38.487 0.145 0.000 0.997 92 N HN 0.787 nan 8.380 nan 0.000 0.426 93 H N -0.623 118.423 119.070 -0.041 0.000 2.547 93 H HA 0.125 4.681 4.556 -0.000 0.000 0.266 93 H C 0.118 175.154 175.328 -0.486 0.000 0.988 93 H CA -0.056 55.873 56.048 -0.199 0.000 1.147 93 H CB -0.027 29.711 29.762 -0.039 0.000 1.365 93 H HN 0.002 nan 8.280 nan 0.000 0.589 94 I N 3.298 123.487 120.570 -0.634 0.000 2.304 94 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 94 I C 0.538 176.414 176.117 -0.401 0.000 1.018 94 I CA -0.583 60.416 61.300 -0.502 0.000 1.260 94 I CB 0.929 38.778 38.000 -0.253 0.000 1.390 94 I HN 0.280 nan 8.210 nan 0.000 0.475 95 H N 4.647 123.700 119.070 -0.028 0.000 2.740 95 H HA 0.486 5.042 4.556 -0.000 0.000 0.265 95 H C 0.366 175.668 175.328 -0.043 0.000 0.978 95 H CA 0.074 56.114 56.048 -0.014 0.000 1.198 95 H CB 1.124 30.889 29.762 0.005 0.000 1.467 95 H HN 0.577 nan 8.280 nan 0.000 0.511 96 A N 0.848 123.660 122.820 -0.014 0.000 2.459 96 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 96 A C -1.007 176.391 177.584 -0.310 0.000 1.039 96 A CA -0.235 51.712 52.037 -0.151 0.000 0.698 96 A CB 1.337 20.257 19.000 -0.134 0.000 1.261 96 A HN 0.210 nan 8.150 nan 0.000 0.405 97 A N 2.493 125.087 122.820 -0.376 0.000 2.330 97 A HA 0.747 5.067 4.320 -0.000 0.000 0.313 97 A C -0.900 176.387 177.584 -0.495 0.000 1.124 97 A CA -0.540 51.276 52.037 -0.370 0.000 0.774 97 A CB 0.644 19.563 19.000 -0.135 0.000 1.198 97 A HN 0.822 nan 8.150 nan 0.000 0.465 98 H N 2.230 121.226 119.070 -0.124 0.000 2.595 98 H HA 0.424 4.980 4.556 -0.000 0.000 0.313 98 H C -1.064 174.191 175.328 -0.121 0.000 1.023 98 H CA -0.371 55.616 56.048 -0.101 0.000 1.218 98 H CB 1.375 31.081 29.762 -0.093 0.000 1.403 98 H HN 0.321 nan 8.280 nan 0.000 0.477 99 V N 4.031 123.936 119.914 -0.015 0.000 2.384 99 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 99 V C 0.234 176.303 176.094 -0.041 0.000 1.020 99 V CA -0.803 61.465 62.300 -0.053 0.000 0.850 99 V CB 1.546 33.318 31.823 -0.085 0.000 0.987 99 V HN 0.658 nan 8.190 nan 0.000 0.436 100 N N 4.583 123.257 118.700 -0.042 0.000 2.443 100 N HA 0.645 5.385 4.740 -0.000 0.000 0.269 100 N C -1.175 174.313 175.510 -0.036 0.000 0.985 100 N CA -0.402 52.622 53.050 -0.043 0.000 0.921 100 N CB 1.084 39.544 38.487 -0.045 0.000 1.195 100 N HN 0.644 nan 8.380 nan 0.000 0.492 101 I N 3.001 123.547 120.570 -0.041 0.000 2.465 101 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 101 I C -0.708 175.364 176.117 -0.075 0.000 1.014 101 I CA -1.178 60.105 61.300 -0.028 0.000 1.093 101 I CB 1.974 39.980 38.000 0.010 0.000 1.267 101 I HN 0.150 nan 8.210 nan 0.000 0.431 102 V N 5.044 124.900 119.914 -0.097 0.000 2.384 102 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 102 V C -0.268 175.624 176.094 -0.338 0.000 1.020 102 V CA -0.543 61.633 62.300 -0.208 0.000 0.850 102 V CB 1.521 33.216 31.823 -0.214 0.000 0.987 102 V HN 0.807 nan 8.190 nan 0.000 0.436 103 C N 4.613 123.718 119.300 -0.325 0.000 2.330 103 C HA 0.560 5.020 4.460 -0.000 0.000 0.344 103 C C 0.271 175.022 174.990 -0.400 0.000 1.273 103 C CA -0.679 58.169 59.018 -0.283 0.000 1.879 103 C CB -0.508 27.125 27.740 -0.178 0.000 2.376 103 C HN 0.884 nan 8.230 nan 0.000 0.534 104 H N 1.028 120.063 119.070 -0.059 0.000 2.458 104 H HA 0.408 4.964 4.556 -0.000 0.000 0.330 104 H C 0.103 175.304 175.328 -0.210 0.000 1.111 104 H CA -0.363 55.598 56.048 -0.146 0.000 1.245 104 H CB 0.675 30.326 29.762 -0.186 0.000 1.456 104 H HN 0.494 nan 8.280 nan 0.000 0.488 105 R N 2.368 122.788 120.500 -0.133 0.000 2.401 105 R HA 0.024 4.364 4.340 -0.000 0.000 0.299 105 R C -0.807 175.329 176.300 -0.273 0.000 1.064 105 R CA 0.320 56.344 56.100 -0.126 0.000 1.000 105 R CB 0.501 30.772 30.300 -0.049 0.000 0.973 105 R HN 0.693 nan 8.270 nan 0.000 0.438 106 W N 2.290 123.609 121.300 0.031 0.000 2.104 106 W HA 0.151 4.811 4.660 -0.000 0.000 0.291 106 W C -0.422 176.193 176.519 0.161 0.000 0.936 106 W CA -0.640 56.729 57.345 0.039 0.000 1.856 106 W CB 1.652 31.014 29.460 -0.164 0.000 2.036 106 W HN 0.431 nan 8.180 nan 0.000 0.393 107 T N 2.056 116.854 114.554 0.406 0.000 2.870 107 T HA 0.110 4.460 4.350 -0.000 0.000 0.300 107 T C 0.510 175.435 174.700 0.377 0.000 0.989 107 T CA -0.340 61.961 62.100 0.335 0.000 1.139 107 T CB 0.766 69.754 68.868 0.199 0.000 0.920 107 T HN 0.225 nan 8.240 nan 0.000 0.537 108 R N 3.402 124.073 120.500 0.285 0.000 2.585 108 R HA 0.122 4.462 4.340 -0.000 0.000 0.275 108 R C 0.349 176.618 176.300 -0.053 0.000 1.018 108 R CA -0.032 56.045 56.100 -0.039 0.000 1.072 108 R CB 0.246 30.506 30.300 -0.067 0.000 0.953 108 R HN 0.624 nan 8.270 nan 0.000 0.419 109 M N 2.622 122.127 119.600 -0.158 0.000 2.240 109 M HA 0.018 4.498 4.480 -0.000 0.000 0.333 109 M C -0.192 176.077 176.300 -0.051 0.000 1.110 109 M CA 0.757 56.005 55.300 -0.087 0.000 1.173 109 M CB 0.735 33.243 32.600 -0.153 0.000 1.458 109 M HN 0.510 nan 8.290 nan 0.000 0.458 110 D N 3.839 124.224 120.400 -0.024 0.000 2.464 110 D HA 0.332 4.972 4.640 -0.000 0.000 0.243 110 D C -1.009 175.286 176.300 -0.009 0.000 1.104 110 D CA -0.181 53.814 54.000 -0.008 0.000 0.883 110 D CB 0.967 41.768 40.800 0.003 0.000 1.050 110 D HN 0.357 nan 8.370 nan 0.000 0.524 111 I N 2.342 122.912 120.570 -0.001 0.000 2.307 111 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 111 I C 0.227 176.348 176.117 0.008 0.000 1.021 111 I CA -0.262 61.038 61.300 0.001 0.000 1.224 111 I CB 1.303 39.311 38.000 0.013 0.000 1.376 111 I HN 0.305 nan 8.210 nan 0.000 0.470 112 D N 5.001 125.402 120.400 0.003 0.000 3.068 112 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 112 D C 1.129 177.430 176.300 0.003 0.000 1.145 112 D CA 1.592 55.594 54.000 0.003 0.000 0.896 112 D CB -1.089 39.714 40.800 0.005 0.000 1.105 112 D HN 1.126 nan 8.370 nan 0.000 0.423 113 G N -0.133 108.669 108.800 0.003 0.000 2.136 113 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 113 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 113 G C 0.046 174.946 174.900 0.001 0.000 0.989 113 G CA 0.755 45.857 45.100 0.003 0.000 0.682 113 G HN 0.665 nan 8.290 nan 0.000 0.522 114 K N -0.694 119.706 120.400 -0.001 0.000 2.464 114 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 114 K C -3.419 173.175 176.600 -0.010 0.000 0.933 114 K CA -2.507 53.776 56.287 -0.007 0.000 0.801 114 K CB 2.871 35.363 32.500 -0.014 0.000 1.271 114 K HN -0.048 nan 8.250 nan 0.000 0.430 115 P HA 0.003 nan 4.420 nan 0.000 0.271 115 P C -0.925 176.342 177.300 -0.056 0.000 1.220 115 P CA 0.010 63.092 63.100 -0.030 0.000 0.768 115 P CB 0.354 32.038 31.700 -0.027 0.000 0.848 116 H N 6.246 125.213 119.070 -0.172 0.000 2.582 116 H HA 0.113 4.669 4.556 -0.000 0.000 0.345 116 H C -1.363 173.800 175.328 -0.274 0.000 1.104 116 H CA -1.728 54.178 56.048 -0.236 0.000 1.390 116 H CB 1.304 30.883 29.762 -0.304 0.000 1.461 116 H HN 0.305 nan 8.280 nan 0.000 0.551 117 P HA -0.099 nan 4.420 nan 0.000 0.219 117 P C 0.431 177.725 177.300 -0.010 0.000 1.150 117 P CA 1.459 64.448 63.100 -0.185 0.000 0.814 117 P CB 0.398 32.012 31.700 -0.143 0.000 0.787 118 H N -3.418 115.686 119.070 0.056 0.000 2.885 118 H HA 0.517 5.073 4.556 -0.000 0.000 0.237 118 H C -0.876 174.451 175.328 -0.001 0.000 1.229 118 H CA -0.406 55.695 56.048 0.087 0.000 0.947 118 H CB -0.061 29.786 29.762 0.141 0.000 2.223 118 H HN -0.194 nan 8.280 nan 0.000 0.628 119 S N 1.097 116.545 115.700 -0.421 0.000 2.502 119 S HA 0.621 5.091 4.470 -0.000 0.000 0.304 119 S C -1.072 173.118 174.600 -0.683 0.000 1.097 119 S CA -0.412 57.522 58.200 -0.444 0.000 1.045 119 S CB 1.202 64.014 63.200 -0.647 0.000 1.019 119 S HN 0.273 nan 8.310 nan 0.000 0.481 120 F N 1.787 121.714 119.950 -0.038 0.000 2.640 120 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 120 F C -0.130 175.799 175.800 0.215 0.000 1.077 120 F CA -0.971 57.079 58.000 0.084 0.000 0.965 120 F CB 1.252 40.297 39.000 0.074 0.000 1.351 120 F HN 0.350 nan 8.300 nan 0.000 0.487 121 I N 1.176 122.067 120.570 0.536 0.000 2.656 121 I HA 0.432 4.601 4.170 -0.000 0.000 0.292 121 I C -0.996 175.322 176.117 0.336 0.000 1.144 121 I CA -1.022 60.525 61.300 0.412 0.000 1.038 121 I CB 1.890 40.007 38.000 0.196 0.000 1.244 121 I HN 0.642 nan 8.210 nan 0.000 0.420 122 R N 5.494 126.073 120.500 0.133 0.000 2.612 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.273 122 R C 0.722 177.000 176.300 -0.036 0.000 1.376 122 R CA -0.073 55.932 56.100 -0.158 0.000 1.171 122 R CB -0.084 29.989 30.300 -0.379 0.000 1.151 122 R HN 0.641 nan 8.270 nan 0.000 0.560 123 D N 0.679 121.089 120.400 0.018 0.000 2.378 123 D HA -0.044 4.596 4.640 -0.000 0.000 0.227 123 D C -0.419 175.890 176.300 0.014 0.000 1.012 123 D CA 0.188 54.209 54.000 0.034 0.000 0.905 123 D CB 0.288 41.126 40.800 0.064 0.000 0.895 123 D HN 0.283 nan 8.370 nan 0.000 0.532 124 S N -1.090 114.602 115.700 -0.013 0.000 2.586 124 S HA 0.160 4.630 4.470 -0.000 0.000 0.277 124 S C -0.874 173.709 174.600 -0.028 0.000 1.131 124 S CA -0.541 57.655 58.200 -0.008 0.000 0.848 124 S CB 1.577 64.790 63.200 0.021 0.000 1.091 124 S HN -0.132 nan 8.310 nan 0.000 0.453 125 E N 1.671 121.860 120.200 -0.018 0.000 2.476 125 E HA 0.178 4.528 4.350 -0.000 0.000 0.191 125 E C 0.373 176.973 176.600 0.001 0.000 1.064 125 E CA 0.105 56.495 56.400 -0.016 0.000 0.866 125 E CB 0.158 29.849 29.700 -0.014 0.000 0.952 125 E HN 0.599 nan 8.360 nan 0.000 0.492 126 E N 1.064 121.271 120.200 0.012 0.000 2.373 126 E HA 0.039 4.389 4.350 -0.000 0.000 0.267 126 E C -0.364 176.256 176.600 0.033 0.000 1.032 126 E CA -0.147 56.274 56.400 0.035 0.000 0.889 126 E CB 0.502 30.242 29.700 0.068 0.000 0.984 126 E HN -0.215 nan 8.360 nan 0.000 0.425 127 K N 3.018 123.435 120.400 0.029 0.000 2.350 127 K HA 0.411 4.731 4.320 -0.000 0.000 0.241 127 K C -0.618 176.003 176.600 0.035 0.000 0.994 127 K CA -0.904 55.369 56.287 -0.022 0.000 0.839 127 K CB 1.725 34.170 32.500 -0.092 0.000 1.244 127 K HN 0.533 nan 8.250 nan 0.000 0.443 128 R N 1.595 122.065 120.500 -0.051 0.000 2.409 128 R HA 0.325 4.665 4.340 -0.000 0.000 0.313 128 R C -1.108 175.118 176.300 -0.123 0.000 0.953 128 R CA -0.231 55.837 56.100 -0.053 0.000 0.849 128 R CB 0.472 30.611 30.300 -0.268 0.000 1.171 128 R HN 0.696 nan 8.270 nan 0.000 0.458 129 N N 1.647 120.284 118.700 -0.106 0.000 2.525 129 N HA 0.630 5.370 4.740 -0.000 0.000 0.288 129 N C -1.426 173.993 175.510 -0.152 0.000 1.242 129 N CA -0.847 52.123 53.050 -0.133 0.000 0.905 129 N CB 2.425 40.837 38.487 -0.126 0.000 1.258 129 N HN 0.333 nan 8.380 nan 0.000 0.551 130 V N -2.572 117.264 119.914 -0.131 0.000 2.852 130 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 130 V C -1.533 174.504 176.094 -0.094 0.000 1.205 130 V CA -0.847 61.378 62.300 -0.124 0.000 0.940 130 V CB 1.600 33.350 31.823 -0.121 0.000 1.047 130 V HN 0.775 nan 8.190 nan 0.000 0.429 131 Q N 3.035 122.787 119.800 -0.079 0.000 2.401 131 Q HA 0.703 5.043 4.340 -0.000 0.000 0.260 131 Q C -1.727 174.263 176.000 -0.018 0.000 1.034 131 Q CA -0.511 55.263 55.803 -0.048 0.000 0.737 131 Q CB 2.025 30.734 28.738 -0.049 0.000 1.227 131 Q HN 0.865 nan 8.270 nan 0.000 0.488 132 V N 3.932 123.833 119.914 -0.023 0.000 2.427 132 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 132 V C -0.395 175.707 176.094 0.013 0.000 1.034 132 V CA -0.498 61.794 62.300 -0.013 0.000 0.893 132 V CB 1.719 33.505 31.823 -0.063 0.000 0.982 132 V HN 0.745 nan 8.190 nan 0.000 0.452 133 D N 3.584 124.006 120.400 0.036 0.000 2.481 133 D HA 0.382 5.022 4.640 -0.000 0.000 0.246 133 D C -0.880 175.410 176.300 -0.017 0.000 1.109 133 D CA -0.140 53.878 54.000 0.030 0.000 0.845 133 D CB 2.445 43.319 40.800 0.123 0.000 1.160 133 D HN 0.278 nan 8.370 nan 0.000 0.534 134 V N 2.673 122.533 119.914 -0.090 0.000 2.311 134 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 134 V C 0.322 176.374 176.094 -0.069 0.000 1.022 134 V CA -0.731 61.537 62.300 -0.053 0.000 0.830 134 V CB 1.498 33.295 31.823 -0.043 0.000 1.012 134 V HN 0.232 nan 8.190 nan 0.000 0.452 135 V N 3.554 123.455 119.914 -0.021 0.000 2.435 135 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 135 V C 0.457 176.565 176.094 0.023 0.000 1.030 135 V CA -0.761 61.536 62.300 -0.004 0.000 0.881 135 V CB 1.881 33.713 31.823 0.014 0.000 0.983 135 V HN 0.899 nan 8.190 nan 0.000 0.445 136 E N 2.829 123.055 120.200 0.044 0.000 2.491 136 E HA 0.280 4.630 4.350 -0.000 0.000 0.250 136 E C 1.268 177.882 176.600 0.024 0.000 1.061 136 E CA 1.121 57.552 56.400 0.052 0.000 0.942 136 E CB 0.121 29.885 29.700 0.107 0.000 0.957 136 E HN 1.050 nan 8.360 nan 0.000 0.480 137 G N 4.284 113.098 108.800 0.022 0.000 2.253 137 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 137 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 137 G C 0.884 175.796 174.900 0.020 0.000 0.998 137 G CA 0.494 45.603 45.100 0.015 0.000 0.621 137 G HN 0.577 nan 8.290 nan 0.000 0.524 138 K N 0.878 121.292 120.400 0.024 0.000 2.367 138 K HA 0.441 4.761 4.320 -0.000 0.000 0.194 138 K C 1.504 178.129 176.600 0.042 0.000 1.027 138 K CA 0.628 56.932 56.287 0.029 0.000 1.075 138 K CB 0.704 33.221 32.500 0.028 0.000 0.845 138 K HN 1.465 nan 8.250 nan 0.000 0.529 139 G N 1.978 110.807 108.800 0.048 0.000 2.545 139 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 139 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 139 G C -0.761 174.188 174.900 0.081 0.000 1.314 139 G CA -0.830 44.314 45.100 0.073 0.000 0.906 139 G HN 0.112 nan 8.290 nan 0.000 0.563 140 I N 1.124 121.774 120.570 0.134 0.000 2.389 140 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 140 I C -1.086 175.151 176.117 0.201 0.000 0.999 140 I CA -0.658 60.726 61.300 0.139 0.000 1.129 140 I CB 1.822 39.897 38.000 0.125 0.000 1.288 140 I HN 0.283 nan 8.210 nan 0.000 0.444 141 D N 7.554 128.038 120.400 0.141 0.000 2.280 141 D HA 0.547 5.187 4.640 -0.000 0.000 0.236 141 D C -0.388 176.010 176.300 0.162 0.000 1.082 141 D CA 0.030 54.123 54.000 0.155 0.000 0.834 141 D CB 1.910 42.772 40.800 0.104 0.000 1.100 141 D HN 0.282 nan 8.370 nan 0.000 0.486 142 I N 2.088 122.810 120.570 0.254 0.000 2.436 142 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 142 I C 0.092 176.395 176.117 0.310 0.000 1.010 142 I CA -0.704 60.743 61.300 0.245 0.000 1.098 142 I CB 1.664 39.805 38.000 0.235 0.000 1.266 142 I HN -0.100 nan 8.210 nan 0.000 0.434 143 K N 4.526 125.000 120.400 0.123 0.000 2.521 143 K HA 0.429 4.749 4.320 -0.000 0.000 0.248 143 K C -0.835 175.659 176.600 -0.177 0.000 0.978 143 K CA -0.317 55.960 56.287 -0.016 0.000 0.947 143 K CB 1.526 33.990 32.500 -0.060 0.000 1.165 143 K HN 0.568 nan 8.250 nan 0.000 0.445 144 S N 0.954 116.428 115.700 -0.378 0.000 2.632 144 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 144 S C -0.340 173.478 174.600 -1.302 0.000 1.260 144 S CA -0.806 56.967 58.200 -0.712 0.000 1.010 144 S CB 1.351 64.220 63.200 -0.551 0.000 0.965 144 S HN 0.666 nan 8.310 nan 0.000 0.534 145 S N 0.024 115.131 115.700 -0.989 0.000 2.595 145 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 145 S C -1.669 172.832 174.600 -0.164 0.000 1.145 145 S CA -1.198 56.556 58.200 -0.743 0.000 0.825 145 S CB 0.295 63.252 63.200 -0.406 0.000 1.107 145 S HN 0.830 nan 8.310 nan 0.000 0.461 146 L N -0.577 120.682 121.223 0.059 0.000 2.386 146 L HA 1.032 5.372 4.340 -0.000 0.000 0.271 146 L C -0.312 176.601 176.870 0.072 0.000 0.993 146 L CA -0.573 54.387 54.840 0.199 0.000 0.819 146 L CB 1.682 43.956 42.059 0.358 0.000 1.294 146 L HN 1.109 nan 8.230 nan 0.000 0.414 147 S N -0.093 115.639 115.700 0.053 0.000 2.618 147 S HA 0.837 5.307 4.470 -0.000 0.000 0.277 147 S C 0.463 175.071 174.600 0.014 0.000 1.138 147 S CA -0.168 58.038 58.200 0.012 0.000 0.844 147 S CB 1.291 64.479 63.200 -0.019 0.000 1.127 147 S HN 2.322 nan 8.310 nan 0.000 0.474 148 G N -0.199 108.599 108.800 -0.004 0.000 2.147 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 148 G C -0.332 174.563 174.900 -0.008 0.000 1.005 148 G CA 0.261 45.357 45.100 -0.008 0.000 0.713 148 G HN 1.258 nan 8.290 nan 0.000 0.515 149 L N 2.314 123.529 121.223 -0.014 0.000 2.261 149 L HA 0.681 5.021 4.340 -0.000 0.000 0.289 149 L C 0.315 177.140 176.870 -0.075 0.000 1.059 149 L CA -0.229 54.591 54.840 -0.033 0.000 0.816 149 L CB 0.749 42.790 42.059 -0.030 0.000 1.191 149 L HN 0.107 nan 8.230 nan 0.000 0.431 150 T N 5.579 120.088 114.554 -0.074 0.000 2.771 150 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 150 T C -0.242 174.383 174.700 -0.124 0.000 0.982 150 T CA -0.439 61.606 62.100 -0.091 0.000 0.978 150 T CB 1.237 70.075 68.868 -0.049 0.000 0.930 150 T HN 0.516 nan 8.240 nan 0.000 0.447 151 V N 1.801 121.592 119.914 -0.206 0.000 3.126 151 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 151 V C -0.964 175.099 176.094 -0.052 0.000 1.138 151 V CA -1.244 60.912 62.300 -0.239 0.000 1.034 151 V CB 2.123 33.515 31.823 -0.718 0.000 1.075 151 V HN 0.864 nan 8.190 nan 0.000 0.442 152 L N 1.683 122.994 121.223 0.146 0.000 2.549 152 L HA 0.670 5.010 4.340 -0.000 0.000 0.259 152 L C -1.196 175.825 176.870 0.251 0.000 0.934 152 L CA -0.550 54.430 54.840 0.233 0.000 0.865 152 L CB 2.045 44.157 42.059 0.088 0.000 1.352 152 L HN 1.055 nan 8.230 nan 0.000 0.410 153 K N 1.790 122.293 120.400 0.172 0.000 2.376 153 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 153 K C 0.099 176.664 176.600 -0.058 0.000 0.939 153 K CA -0.233 56.054 56.287 -0.001 0.000 0.809 153 K CB 1.919 34.299 32.500 -0.201 0.000 1.121 153 K HN 0.575 nan 8.250 nan 0.000 0.425 154 S N 1.525 117.180 115.700 -0.075 0.000 2.481 154 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 154 S C 0.825 175.374 174.600 -0.086 0.000 0.996 154 S CA 0.755 58.884 58.200 -0.117 0.000 0.942 154 S CB -0.136 63.002 63.200 -0.104 0.000 0.768 154 S HN 0.788 nan 8.310 nan 0.000 0.520 155 T N 0.118 114.639 114.554 -0.056 0.000 2.645 155 T HA 0.442 4.792 4.350 -0.000 0.000 0.300 155 T C -1.521 173.159 174.700 -0.033 0.000 1.210 155 T CA -0.546 61.542 62.100 -0.020 0.000 1.034 155 T CB 0.538 69.410 68.868 0.006 0.000 1.537 155 T HN 0.052 nan 8.240 nan 0.000 0.492 156 N N 0.462 119.164 118.700 0.003 0.000 2.756 156 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 156 N C -1.202 174.290 175.510 -0.029 0.000 1.062 156 N CA 1.319 54.366 53.050 -0.005 0.000 0.696 156 N CB -1.252 37.212 38.487 -0.038 0.000 0.946 156 N HN 0.601 nan 8.380 nan 0.000 0.548 157 S N -0.603 115.104 115.700 0.012 0.000 2.543 157 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 157 S C -1.073 173.570 174.600 0.072 0.000 1.148 157 S CA -0.613 57.589 58.200 0.003 0.000 0.914 157 S CB 1.207 64.384 63.200 -0.038 0.000 1.096 157 S HN 0.240 nan 8.310 nan 0.000 0.471 158 Q N 1.742 121.586 119.800 0.072 0.000 2.668 158 Q HA 0.742 5.082 4.340 -0.000 0.000 0.298 158 Q C -1.796 174.265 176.000 0.102 0.000 1.071 158 Q CA -0.834 55.032 55.803 0.104 0.000 0.789 158 Q CB 1.895 30.724 28.738 0.153 0.000 1.497 158 Q HN 0.534 nan 8.270 nan 0.000 0.460 159 F N 2.331 122.188 119.950 -0.155 0.000 3.483 159 F HA 0.424 4.950 4.527 -0.000 0.000 0.393 159 F C -2.165 173.625 175.800 -0.018 0.000 1.240 159 F CA -0.553 57.350 58.000 -0.162 0.000 1.320 159 F CB 0.785 39.759 39.000 -0.044 0.000 1.965 159 F HN 0.628 nan 8.300 nan 0.000 0.715 160 W N 2.686 123.721 121.300 -0.443 0.000 3.047 160 W HA 0.639 5.299 4.660 -0.000 0.000 0.341 160 W C 0.389 176.575 176.519 -0.556 0.000 1.225 160 W CA -1.319 55.628 57.345 -0.663 0.000 1.150 160 W CB 1.102 30.000 29.460 -0.936 0.000 1.470 160 W HN 1.088 nan 8.180 nan 0.000 0.578 161 G N 0.589 109.274 108.800 -0.191 0.000 2.176 161 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 161 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 161 G C -0.201 174.531 174.900 -0.280 0.000 0.979 161 G CA 0.267 45.319 45.100 -0.079 0.000 0.641 161 G HN 0.902 nan 8.290 nan 0.000 0.530 162 F N -0.036 119.722 119.950 -0.319 0.000 2.450 162 F HA 0.691 5.218 4.527 -0.000 0.000 0.339 162 F C 0.897 176.631 175.800 -0.110 0.000 1.146 162 F CA -1.465 56.380 58.000 -0.258 0.000 1.267 162 F CB 0.501 39.254 39.000 -0.413 0.000 1.178 162 F HN 0.141 nan 8.300 nan 0.000 0.585 163 L N 3.463 124.786 121.223 0.167 0.000 2.540 163 L HA 0.175 4.515 4.340 -0.000 0.000 0.276 163 L C -0.179 176.790 176.870 0.165 0.000 1.212 163 L CA 0.373 55.282 54.840 0.115 0.000 0.893 163 L CB 0.152 42.277 42.059 0.110 0.000 1.138 163 L HN 0.732 nan 8.230 nan 0.000 0.491 164 R N 4.030 124.580 120.500 0.083 0.000 2.562 164 R HA 0.546 4.886 4.340 -0.000 0.000 0.298 164 R C -1.301 175.049 176.300 0.082 0.000 0.961 164 R CA -0.786 55.371 56.100 0.095 0.000 0.881 164 R CB 1.809 32.125 30.300 0.027 0.000 1.159 164 R HN 0.784 nan 8.270 nan 0.000 0.450 165 D N -0.128 120.331 120.400 0.099 0.000 3.145 165 D HA -0.083 4.557 4.640 -0.000 0.000 0.345 165 D C 0.308 176.627 176.300 0.031 0.000 1.391 165 D CA -0.644 53.401 54.000 0.075 0.000 0.930 165 D CB -0.017 40.854 40.800 0.119 0.000 1.451 165 D HN 0.409 nan 8.370 nan 0.000 0.555 166 E N -0.472 119.692 120.200 -0.060 0.000 2.516 166 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 166 E C 0.204 176.593 176.600 -0.350 0.000 1.069 166 E CA 0.754 57.019 56.400 -0.225 0.000 0.876 166 E CB -0.465 29.041 29.700 -0.324 0.000 0.843 166 E HN 0.560 nan 8.360 nan 0.000 0.530 167 Y N 0.699 121.017 120.300 0.030 0.000 2.481 167 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 167 Y C 0.602 176.523 175.900 0.036 0.000 1.151 167 Y CA -0.110 58.007 58.100 0.028 0.000 1.238 167 Y CB 0.903 39.378 38.460 0.025 0.000 1.179 167 Y HN -0.142 nan 8.280 nan 0.000 0.524 168 T N 0.076 114.728 114.554 0.162 0.000 2.845 168 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 168 T C 1.059 175.822 174.700 0.105 0.000 0.980 168 T CA 0.230 62.417 62.100 0.146 0.000 1.071 168 T CB 1.442 70.420 68.868 0.184 0.000 0.941 168 T HN 0.360 nan 8.240 nan 0.000 0.487 169 T N -0.410 114.202 114.554 0.097 0.000 3.028 169 T HA 0.201 4.551 4.350 -0.000 0.000 0.262 169 T C 0.366 175.114 174.700 0.081 0.000 0.916 169 T CA -0.452 61.689 62.100 0.069 0.000 0.873 169 T CB -0.180 68.710 68.868 0.037 0.000 1.232 169 T HN 0.317 nan 8.240 nan 0.000 0.529 170 L N 3.011 124.295 121.223 0.101 0.000 2.462 170 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 170 L C -0.064 176.961 176.870 0.259 0.000 1.166 170 L CA 0.075 54.983 54.840 0.113 0.000 0.880 170 L CB 0.276 42.340 42.059 0.008 0.000 1.142 170 L HN 0.082 nan 8.230 nan 0.000 0.473 171 K N 4.197 124.719 120.400 0.203 0.000 2.185 171 K HA 0.258 4.578 4.320 -0.000 0.000 0.271 171 K C -0.324 176.459 176.600 0.305 0.000 1.013 171 K CA -0.450 55.968 56.287 0.219 0.000 0.943 171 K CB 0.664 33.255 32.500 0.151 0.000 0.998 171 K HN 0.614 nan 8.250 nan 0.000 0.468 172 E N 0.825 121.155 120.200 0.217 0.000 2.383 172 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 172 E C -0.241 176.438 176.600 0.132 0.000 1.050 172 E CA 0.033 56.498 56.400 0.109 0.000 0.896 172 E CB 1.270 30.876 29.700 -0.155 0.000 0.982 172 E HN 0.371 nan 8.360 nan 0.000 0.424 173 T N 1.063 115.641 114.554 0.039 0.000 2.903 173 T HA 0.256 4.606 4.350 -0.000 0.000 0.299 173 T C -0.768 173.974 174.700 0.071 0.000 1.093 173 T CA -0.663 61.555 62.100 0.197 0.000 1.002 173 T CB 0.713 69.727 68.868 0.243 0.000 1.127 173 T HN 0.599 nan 8.240 nan 0.000 0.488 174 W N 1.728 123.164 121.300 0.225 0.000 3.008 174 W HA 0.290 4.950 4.660 -0.000 0.000 0.355 174 W C -0.001 176.625 176.519 0.178 0.000 1.095 174 W CA -0.273 57.206 57.345 0.224 0.000 1.738 174 W CB 0.678 30.206 29.460 0.112 0.000 1.091 174 W HN 0.617 nan 8.180 nan 0.000 0.574 175 D N 0.824 121.417 120.400 0.322 0.000 2.738 175 D HA 0.224 4.864 4.640 -0.000 0.000 0.218 175 D C -0.565 175.855 176.300 0.200 0.000 1.345 175 D CA -0.039 54.096 54.000 0.225 0.000 0.943 175 D CB 1.076 42.000 40.800 0.206 0.000 1.514 175 D HN 0.049 nan 8.370 nan 0.000 0.585 176 R N 1.910 122.499 120.500 0.148 0.000 2.766 176 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 176 R C -0.932 175.398 176.300 0.050 0.000 1.035 176 R CA -0.960 55.222 56.100 0.137 0.000 0.911 176 R CB 0.702 31.104 30.300 0.169 0.000 1.243 176 R HN 0.176 nan 8.270 nan 0.000 0.460 177 I N 1.457 122.038 120.570 0.018 0.000 2.365 177 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 177 I C -0.793 175.355 176.117 0.051 0.000 1.004 177 I CA -0.945 60.328 61.300 -0.044 0.000 1.311 177 I CB 1.585 39.472 38.000 -0.188 0.000 1.401 177 I HN 0.389 nan 8.210 nan 0.000 0.491 178 L N 6.976 128.222 121.223 0.039 0.000 2.342 178 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 178 L C -0.514 176.473 176.870 0.196 0.000 0.997 178 L CA 0.336 55.224 54.840 0.079 0.000 0.838 178 L CB 1.355 43.416 42.059 0.004 0.000 1.224 178 L HN 0.544 nan 8.230 nan 0.000 0.416 179 S N 3.253 119.053 115.700 0.166 0.000 2.568 179 S HA 0.922 5.392 4.470 -0.000 0.000 0.293 179 S C -0.801 173.818 174.600 0.032 0.000 1.089 179 S CA -0.162 58.135 58.200 0.161 0.000 0.945 179 S CB 1.514 64.861 63.200 0.244 0.000 1.077 179 S HN 0.873 nan 8.310 nan 0.000 0.485 180 T N 2.062 116.601 114.554 -0.026 0.000 2.831 180 T HA 0.319 4.669 4.350 -0.000 0.000 0.333 180 T C -2.358 172.274 174.700 -0.113 0.000 1.684 180 T CA -0.618 61.433 62.100 -0.082 0.000 1.049 180 T CB 1.123 69.957 68.868 -0.057 0.000 1.518 180 T HN 0.580 nan 8.240 nan 0.000 0.491 181 D N 1.311 121.658 120.400 -0.088 0.000 2.225 181 D HA 0.567 5.207 4.640 -0.000 0.000 0.249 181 D C -0.419 175.843 176.300 -0.063 0.000 1.052 181 D CA -0.040 53.914 54.000 -0.076 0.000 0.909 181 D CB 1.769 42.536 40.800 -0.055 0.000 1.186 181 D HN 0.287 nan 8.370 nan 0.000 0.431 182 V N 2.377 122.259 119.914 -0.053 0.000 2.409 182 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 182 V C -0.406 175.696 176.094 0.014 0.000 1.020 182 V CA -0.615 61.682 62.300 -0.004 0.000 0.848 182 V CB 1.841 33.656 31.823 -0.013 0.000 0.990 182 V HN 0.420 nan 8.190 nan 0.000 0.430 183 D N 4.163 124.578 120.400 0.025 0.000 2.454 183 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 183 D C -0.505 175.734 176.300 -0.102 0.000 1.129 183 D CA -0.037 53.949 54.000 -0.023 0.000 0.877 183 D CB 1.962 42.746 40.800 -0.027 0.000 1.082 183 D HN 0.663 nan 8.370 nan 0.000 0.537 184 A N 2.670 125.395 122.820 -0.159 0.000 2.342 184 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 184 A C -0.305 177.172 177.584 -0.179 0.000 1.125 184 A CA -0.461 51.349 52.037 -0.378 0.000 0.785 184 A CB 1.500 20.212 19.000 -0.481 0.000 1.221 184 A HN 0.358 nan 8.150 nan 0.000 0.463 185 T N 2.275 116.708 114.554 -0.201 0.000 2.881 185 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 185 T C -1.186 173.483 174.700 -0.052 0.000 1.000 185 T CA -0.063 61.892 62.100 -0.242 0.000 0.978 185 T CB 0.634 69.374 68.868 -0.215 0.000 0.997 185 T HN 0.749 nan 8.240 nan 0.000 0.443 186 W N 2.523 123.714 121.300 -0.181 0.000 2.538 186 W HA 0.710 5.370 4.660 -0.000 0.000 0.322 186 W C -0.375 175.967 176.519 -0.296 0.000 1.028 186 W CA -1.224 55.962 57.345 -0.264 0.000 1.228 186 W CB 0.656 29.905 29.460 -0.352 0.000 1.356 186 W HN 0.541 nan 8.180 nan 0.000 0.452 187 Q N 3.565 123.309 119.800 -0.093 0.000 2.322 187 Q HA 0.315 4.655 4.340 -0.000 0.000 0.256 187 Q C -0.749 175.220 176.000 -0.051 0.000 0.960 187 Q CA -0.366 55.398 55.803 -0.066 0.000 0.934 187 Q CB 0.743 29.471 28.738 -0.016 0.000 1.200 187 Q HN 0.624 nan 8.270 nan 0.000 0.435 188 W N 3.101 124.482 121.300 0.135 0.000 2.093 188 W HA 0.179 4.839 4.660 -0.000 0.000 0.352 188 W C 0.535 177.023 176.519 -0.052 0.000 1.294 188 W CA -0.408 57.007 57.345 0.118 0.000 1.290 188 W CB 0.442 30.088 29.460 0.311 0.000 1.149 188 W HN 0.474 nan 8.180 nan 0.000 0.606 189 K N 2.807 123.251 120.400 0.073 0.000 2.237 189 K HA 0.002 4.322 4.320 -0.000 0.000 0.270 189 K C 0.378 176.766 176.600 -0.353 0.000 1.015 189 K CA -0.638 55.569 56.287 -0.133 0.000 0.949 189 K CB 0.490 32.889 32.500 -0.167 0.000 0.976 189 K HN 0.506 nan 8.250 nan 0.000 0.472 190 N N 2.721 121.304 118.700 -0.194 0.000 2.353 190 N HA -0.072 4.668 4.740 -0.000 0.000 0.248 190 N C -1.277 174.062 175.510 -0.285 0.000 1.240 190 N CA 0.517 53.482 53.050 -0.141 0.000 0.862 190 N CB 0.094 38.563 38.487 -0.030 0.000 1.086 190 N HN 0.343 nan 8.380 nan 0.000 0.453 191 F N 0.570 120.573 119.950 0.087 0.000 2.480 191 F HA 0.195 4.721 4.527 -0.000 0.000 0.329 191 F C 1.832 177.667 175.800 0.059 0.000 1.091 191 F CA -0.623 57.427 58.000 0.084 0.000 0.972 191 F CB 1.627 40.679 39.000 0.088 0.000 1.150 191 F HN 0.550 nan 8.300 nan 0.000 0.467 192 S N 0.967 116.813 115.700 0.244 0.000 2.355 192 S HA 0.298 4.768 4.470 -0.000 0.000 0.222 192 S C 0.835 175.506 174.600 0.118 0.000 1.031 192 S CA 0.776 59.060 58.200 0.140 0.000 0.993 192 S CB -0.423 62.843 63.200 0.110 0.000 0.859 192 S HN 0.930 nan 8.310 nan 0.000 0.453 193 G N -0.734 108.140 108.800 0.124 0.000 2.554 193 G HA2 0.518 4.478 3.960 -0.000 0.000 0.306 193 G HA3 0.518 4.478 3.960 -0.000 0.000 0.306 193 G C -0.028 174.889 174.900 0.028 0.000 1.320 193 G CA -0.305 44.833 45.100 0.064 0.000 0.800 193 G HN 0.192 nan 8.290 nan 0.000 0.481 194 L N 0.003 121.220 121.223 -0.011 0.000 2.081 194 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 194 L C 2.947 179.785 176.870 -0.054 0.000 1.080 194 L CA 2.183 56.994 54.840 -0.048 0.000 0.754 194 L CB -0.119 41.912 42.059 -0.047 0.000 0.893 194 L HN 0.799 nan 8.230 nan 0.000 0.433 195 Q N -0.179 119.604 119.800 -0.030 0.000 2.061 195 Q HA -0.314 4.026 4.340 -0.000 0.000 0.204 195 Q C 2.038 178.008 176.000 -0.050 0.000 0.984 195 Q CA 2.267 58.049 55.803 -0.035 0.000 0.846 195 Q CB -0.067 28.660 28.738 -0.018 0.000 0.902 195 Q HN 0.544 nan 8.270 nan 0.000 0.421 196 E N -0.742 119.454 120.200 -0.007 0.000 2.051 196 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 196 E C 2.033 178.582 176.600 -0.084 0.000 0.991 196 E CA 1.354 57.770 56.400 0.026 0.000 0.799 196 E CB 0.107 29.958 29.700 0.251 0.000 0.748 196 E HN 0.218 nan 8.360 nan 0.000 0.449 197 V N 1.313 121.097 119.914 -0.216 0.000 2.282 197 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 197 V C 2.413 178.413 176.094 -0.157 0.000 1.057 197 V CA 2.143 64.205 62.300 -0.396 0.000 1.032 197 V CB -0.556 31.044 31.823 -0.372 0.000 0.645 197 V HN 0.287 nan 8.190 nan 0.000 0.447 198 R N 0.677 121.105 120.500 -0.120 0.000 2.120 198 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 198 R C 2.386 178.617 176.300 -0.115 0.000 1.123 198 R CA 1.647 57.698 56.100 -0.082 0.000 0.975 198 R CB -0.494 29.764 30.300 -0.070 0.000 0.866 198 R HN 0.722 nan 8.270 nan 0.000 0.446 199 S N -0.820 114.761 115.700 -0.198 0.000 2.522 199 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 199 S C 0.945 175.307 174.600 -0.397 0.000 0.986 199 S CA 0.701 58.725 58.200 -0.293 0.000 0.929 199 S CB -0.154 62.829 63.200 -0.362 0.000 0.769 199 S HN 0.497 nan 8.310 nan 0.000 0.529 200 H N -0.582 118.384 119.070 -0.173 0.000 2.784 200 H HA 0.414 4.970 4.556 -0.000 0.000 0.273 200 H C 1.467 176.492 175.328 -0.504 0.000 1.112 200 H CA -0.136 55.717 56.048 -0.325 0.000 1.162 200 H CB 0.470 29.985 29.762 -0.411 0.000 1.586 200 H HN 0.130 nan 8.280 nan 0.000 0.548 201 V N 1.880 121.715 119.914 -0.131 0.000 2.313 201 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 201 V C -0.585 175.506 176.094 -0.006 0.000 1.070 201 V CA 2.198 64.522 62.300 0.039 0.000 1.057 201 V CB -0.897 30.973 31.823 0.079 0.000 0.653 201 V HN 0.395 nan 8.190 nan 0.000 0.450 202 P HA -0.126 nan 4.420 nan 0.000 0.218 202 P C 1.476 178.771 177.300 -0.009 0.000 1.149 202 P CA 1.257 64.358 63.100 0.001 0.000 0.817 202 P CB -0.088 31.612 31.700 0.000 0.000 0.785 203 K N -1.791 118.521 120.400 -0.146 0.000 2.283 203 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 203 K C 1.693 178.313 176.600 0.033 0.000 1.048 203 K CA 1.002 57.230 56.287 -0.099 0.000 0.948 203 K CB -0.478 31.914 32.500 -0.180 0.000 0.742 203 K HN 0.126 nan 8.250 nan 0.000 0.458 204 F N 2.091 122.131 119.950 0.150 0.000 2.051 204 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 204 F C 2.033 178.051 175.800 0.364 0.000 1.122 204 F CA 1.270 59.427 58.000 0.261 0.000 1.201 204 F CB -0.779 38.261 39.000 0.066 0.000 0.978 204 F HN -0.017 nan 8.300 nan 0.000 0.472 205 D N -0.010 120.646 120.400 0.426 0.000 2.144 205 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 205 D C 2.296 178.839 176.300 0.405 0.000 0.984 205 D CA 1.422 55.646 54.000 0.374 0.000 0.834 205 D CB -0.621 40.323 40.800 0.241 0.000 0.955 205 D HN 0.215 nan 8.370 nan 0.000 0.465 206 A N 0.011 123.003 122.820 0.286 0.000 1.930 206 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 206 A C 2.335 180.022 177.584 0.172 0.000 1.175 206 A CA 1.866 54.023 52.037 0.201 0.000 0.627 206 A CB -0.758 18.320 19.000 0.131 0.000 0.815 206 A HN 0.203 nan 8.150 nan 0.000 0.443 207 T N -1.662 113.035 114.554 0.239 0.000 2.857 207 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 207 T C 1.465 176.128 174.700 -0.062 0.000 1.048 207 T CA 1.352 63.500 62.100 0.080 0.000 1.139 207 T CB -0.313 68.688 68.868 0.221 0.000 0.874 207 T HN 0.774 nan 8.240 nan 0.000 0.455 208 W N 2.301 123.665 121.300 0.106 0.000 2.358 208 W HA -0.030 4.630 4.660 -0.000 0.000 0.303 208 W C 2.424 178.942 176.519 -0.001 0.000 1.208 208 W CA 1.020 58.456 57.345 0.153 0.000 1.274 208 W CB -0.507 29.195 29.460 0.404 0.000 1.138 208 W HN 0.199 nan 8.180 nan 0.000 0.515 209 A N -0.345 122.464 122.820 -0.019 0.000 1.969 209 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 209 A C 1.904 179.300 177.584 -0.313 0.000 1.169 209 A CA 2.160 54.011 52.037 -0.310 0.000 0.635 209 A CB -1.206 17.810 19.000 0.026 0.000 0.810 209 A HN 0.326 nan 8.150 nan 0.000 0.445 210 T N -0.145 114.265 114.554 -0.241 0.000 2.812 210 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 210 T C 2.262 176.768 174.700 -0.324 0.000 1.042 210 T CA 1.260 63.218 62.100 -0.237 0.000 1.140 210 T CB -0.328 68.421 68.868 -0.198 0.000 0.870 210 T HN 0.563 nan 8.240 nan 0.000 0.445 211 A N 1.600 124.120 122.820 -0.500 0.000 1.933 211 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 211 A C 2.283 179.663 177.584 -0.340 0.000 1.175 211 A CA 1.639 53.358 52.037 -0.529 0.000 0.628 211 A CB -0.511 17.857 19.000 -1.054 0.000 0.814 211 A HN 0.376 nan 8.150 nan 0.000 0.444 212 R N -0.267 119.967 120.500 -0.444 0.000 2.062 212 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 212 R C 2.351 178.513 176.300 -0.231 0.000 1.136 212 R CA 1.648 57.529 56.100 -0.365 0.000 0.948 212 R CB -0.321 29.606 30.300 -0.622 0.000 0.845 212 R HN 0.754 nan 8.270 nan 0.000 0.430 213 E N 0.089 120.148 120.200 -0.235 0.000 2.110 213 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 213 E C 1.734 178.277 176.600 -0.096 0.000 0.988 213 E CA 1.501 57.816 56.400 -0.143 0.000 0.804 213 E CB 0.048 29.671 29.700 -0.129 0.000 0.745 213 E HN 0.227 nan 8.360 nan 0.000 0.458 214 V N 1.103 120.951 119.914 -0.109 0.000 2.515 214 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 214 V C 2.343 178.417 176.094 -0.034 0.000 1.058 214 V CA 2.009 64.266 62.300 -0.072 0.000 1.064 214 V CB -0.497 31.273 31.823 -0.089 0.000 0.675 214 V HN 0.372 nan 8.190 nan 0.000 0.461 215 T N 0.239 114.780 114.554 -0.022 0.000 2.812 215 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 215 T C 1.836 176.553 174.700 0.029 0.000 1.042 215 T CA 1.175 63.294 62.100 0.031 0.000 1.140 215 T CB -0.207 68.707 68.868 0.077 0.000 0.870 215 T HN 0.155 nan 8.240 nan 0.000 0.445 216 L N 0.977 122.199 121.223 -0.002 0.000 2.072 216 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 216 L C 2.345 179.265 176.870 0.082 0.000 1.079 216 L CA 1.607 56.465 54.840 0.029 0.000 0.752 216 L CB -0.653 41.398 42.059 -0.013 0.000 0.906 216 L HN 0.138 nan 8.230 nan 0.000 0.436 217 K N -1.341 119.079 120.400 0.034 0.000 2.062 217 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 217 K C 1.924 178.544 176.600 0.033 0.000 1.051 217 K CA 1.513 57.816 56.287 0.027 0.000 0.941 217 K CB 0.052 32.549 32.500 -0.004 0.000 0.719 217 K HN 0.229 nan 8.250 nan 0.000 0.440 218 T N 0.563 115.136 114.554 0.031 0.000 2.821 218 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 218 T C 1.329 176.054 174.700 0.041 0.000 1.046 218 T CA 1.134 63.243 62.100 0.015 0.000 1.139 218 T CB -0.289 68.571 68.868 -0.014 0.000 0.871 218 T HN 0.257 nan 8.240 nan 0.000 0.454 219 F N 2.238 122.155 119.950 -0.056 0.000 2.102 219 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 219 F C 2.421 178.202 175.800 -0.033 0.000 1.105 219 F CA 1.132 59.103 58.000 -0.049 0.000 1.239 219 F CB -0.565 38.410 39.000 -0.043 0.000 0.991 219 F HN 0.130 nan 8.300 nan 0.000 0.474 220 A N 0.036 122.893 122.820 0.061 0.000 1.898 220 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 220 A C 2.076 179.605 177.584 -0.091 0.000 1.181 220 A CA 1.822 53.838 52.037 -0.034 0.000 0.620 220 A CB -0.736 18.306 19.000 0.070 0.000 0.819 220 A HN 0.584 nan 8.150 nan 0.000 0.442 221 E N -0.471 119.697 120.200 -0.053 0.000 2.318 221 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 221 E C -0.300 176.264 176.600 -0.060 0.000 0.998 221 E CA 0.052 56.424 56.400 -0.047 0.000 0.859 221 E CB -0.013 29.674 29.700 -0.021 0.000 0.812 221 E HN 0.508 nan 8.360 nan 0.000 0.492 222 D N 1.705 122.055 120.400 -0.083 0.000 2.346 222 D HA -0.013 4.627 4.640 -0.000 0.000 0.260 222 D C -0.436 175.808 176.300 -0.093 0.000 1.252 222 D CA 0.075 54.030 54.000 -0.075 0.000 0.895 222 D CB 0.271 41.029 40.800 -0.070 0.000 1.097 222 D HN -0.132 nan 8.370 nan 0.000 0.489 223 N N 2.847 121.521 118.700 -0.044 0.000 2.918 223 N HA 0.098 4.838 4.740 -0.000 0.000 0.247 223 N C -1.433 174.083 175.510 0.009 0.000 1.117 223 N CA -0.203 52.835 53.050 -0.020 0.000 1.005 223 N CB 0.232 38.727 38.487 0.014 0.000 1.297 223 N HN 0.238 nan 8.380 nan 0.000 0.513 224 S N 0.919 116.606 115.700 -0.020 0.000 2.607 224 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 224 S C 0.587 175.166 174.600 -0.034 0.000 1.086 224 S CA -0.511 57.679 58.200 -0.015 0.000 0.995 224 S CB 1.465 64.642 63.200 -0.038 0.000 1.084 224 S HN 0.378 nan 8.310 nan 0.000 0.507 225 A N 1.738 124.504 122.820 -0.091 0.000 2.308 225 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 225 A C 0.678 178.167 177.584 -0.158 0.000 1.216 225 A CA 0.352 52.254 52.037 -0.225 0.000 0.864 225 A CB -0.376 18.200 19.000 -0.706 0.000 0.902 225 A HN 1.158 nan 8.150 nan 0.000 0.499 226 S N -0.561 115.073 115.700 -0.109 0.000 2.775 226 S HA 0.368 4.838 4.470 -0.000 0.000 0.277 226 S C 0.662 175.224 174.600 -0.063 0.000 1.156 226 S CA -0.272 57.888 58.200 -0.068 0.000 1.081 226 S CB 1.083 64.234 63.200 -0.082 0.000 1.054 226 S HN 0.125 nan 8.310 nan 0.000 0.482 227 V N 4.633 124.502 119.914 -0.075 0.000 2.332 227 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 227 V C 2.636 178.704 176.094 -0.043 0.000 1.055 227 V CA 2.342 64.605 62.300 -0.061 0.000 1.038 227 V CB -0.934 30.843 31.823 -0.078 0.000 0.651 227 V HN 0.853 nan 8.190 nan 0.000 0.450 228 Q N 0.188 119.966 119.800 -0.038 0.000 2.112 228 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 228 Q C 2.318 178.318 176.000 0.000 0.000 0.987 228 Q CA 2.201 57.995 55.803 -0.015 0.000 0.858 228 Q CB -0.714 28.013 28.738 -0.017 0.000 0.905 228 Q HN 0.684 nan 8.270 nan 0.000 0.420 229 A N -0.247 122.561 122.820 -0.020 0.000 1.930 229 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 229 A C 2.186 179.785 177.584 0.025 0.000 1.175 229 A CA 1.812 53.847 52.037 -0.004 0.000 0.627 229 A CB -0.804 18.175 19.000 -0.035 0.000 0.815 229 A HN 0.417 nan 8.150 nan 0.000 0.443 230 T N 1.226 115.770 114.554 -0.017 0.000 2.701 230 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 230 T C 2.031 176.677 174.700 -0.089 0.000 1.040 230 T CA 1.901 63.978 62.100 -0.038 0.000 1.147 230 T CB -0.486 68.357 68.868 -0.040 0.000 0.865 230 T HN 0.678 nan 8.240 nan 0.000 0.426 231 M N 0.076 119.597 119.600 -0.131 0.000 2.159 231 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 231 M C 2.282 178.461 176.300 -0.202 0.000 1.063 231 M CA 1.787 56.895 55.300 -0.321 0.000 1.110 231 M CB -1.090 31.340 32.600 -0.283 0.000 1.374 231 M HN 0.181 nan 8.290 nan 0.000 0.411 232 Y N 1.862 122.081 120.300 -0.135 0.000 2.224 232 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 232 Y C 2.257 178.115 175.900 -0.071 0.000 1.146 232 Y CA 1.764 59.821 58.100 -0.072 0.000 1.182 232 Y CB -0.115 38.320 38.460 -0.043 0.000 0.983 232 Y HN 0.161 nan 8.280 nan 0.000 0.524 233 K N -0.519 119.895 120.400 0.023 0.000 2.097 233 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 233 K C 2.126 178.653 176.600 -0.122 0.000 1.050 233 K CA 1.672 57.938 56.287 -0.036 0.000 0.938 233 K CB -0.181 32.321 32.500 0.003 0.000 0.718 233 K HN 0.390 nan 8.250 nan 0.000 0.442 234 M N 0.191 119.687 119.600 -0.172 0.000 2.067 234 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 234 M C 2.348 178.593 176.300 -0.092 0.000 1.069 234 M CA 1.775 56.966 55.300 -0.181 0.000 1.117 234 M CB -0.240 32.089 32.600 -0.452 0.000 1.334 234 M HN 0.206 nan 8.290 nan 0.000 0.407 235 A N -0.194 122.565 122.820 -0.102 0.000 1.902 235 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 235 A C 1.935 179.424 177.584 -0.158 0.000 1.181 235 A CA 1.743 53.761 52.037 -0.032 0.000 0.623 235 A CB -0.775 18.203 19.000 -0.038 0.000 0.818 235 A HN 0.525 nan 8.150 nan 0.000 0.443 236 E N -0.546 119.484 120.200 -0.283 0.000 2.058 236 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 236 E C 2.324 178.837 176.600 -0.145 0.000 0.997 236 E CA 1.649 57.896 56.400 -0.255 0.000 0.801 236 E CB -0.193 29.340 29.700 -0.278 0.000 0.746 236 E HN 0.750 nan 8.360 nan 0.000 0.450 237 Q N 0.230 119.958 119.800 -0.120 0.000 2.050 237 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 237 Q C 2.327 178.264 176.000 -0.106 0.000 0.980 237 Q CA 1.053 56.799 55.803 -0.094 0.000 0.840 237 Q CB -0.040 28.650 28.738 -0.080 0.000 0.898 237 Q HN 0.335 nan 8.270 nan 0.000 0.424 238 I N 0.565 121.065 120.570 -0.117 0.000 2.163 238 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 238 I C 2.155 178.178 176.117 -0.156 0.000 1.085 238 I CA 1.175 62.378 61.300 -0.162 0.000 1.347 238 I CB -0.292 37.602 38.000 -0.178 0.000 1.044 238 I HN 0.275 nan 8.210 nan 0.000 0.408 239 L N 0.469 121.616 121.223 -0.127 0.000 2.131 239 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 239 L C 2.751 179.568 176.870 -0.089 0.000 1.092 239 L CA 1.220 55.994 54.840 -0.110 0.000 0.759 239 L CB -0.622 41.378 42.059 -0.100 0.000 0.903 239 L HN 0.240 nan 8.230 nan 0.000 0.435 240 A N -0.288 122.481 122.820 -0.085 0.000 2.014 240 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 240 A C 2.264 179.813 177.584 -0.058 0.000 1.163 240 A CA 0.917 52.917 52.037 -0.062 0.000 0.652 240 A CB -0.247 18.719 19.000 -0.057 0.000 0.808 240 A HN 0.322 nan 8.150 nan 0.000 0.449 241 R N -1.564 118.890 120.500 -0.077 0.000 2.280 241 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 241 R C 0.065 176.327 176.300 -0.063 0.000 0.935 241 R CA 0.401 56.460 56.100 -0.070 0.000 1.033 241 R CB 0.215 30.463 30.300 -0.087 0.000 0.964 241 R HN 0.447 nan 8.270 nan 0.000 0.489 242 Q N 0.467 120.220 119.800 -0.078 0.000 2.444 242 Q HA 0.084 4.424 4.340 -0.000 0.000 0.251 242 Q C -0.063 175.912 176.000 -0.041 0.000 0.939 242 Q CA -0.176 55.594 55.803 -0.054 0.000 0.740 242 Q CB 1.812 30.486 28.738 -0.106 0.000 1.308 242 Q HN -0.164 nan 8.270 nan 0.000 0.461 243 Q N 3.203 123.001 119.800 -0.004 0.000 2.291 243 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 243 Q C 0.622 176.630 176.000 0.013 0.000 0.976 243 Q CA 1.253 57.055 55.803 -0.001 0.000 0.875 243 Q CB 0.213 28.957 28.738 0.009 0.000 0.927 243 Q HN 0.712 nan 8.270 nan 0.000 0.450 244 L N 0.139 121.400 121.223 0.063 0.000 2.478 244 L HA 0.078 4.418 4.340 -0.000 0.000 0.223 244 L C 0.220 177.169 176.870 0.133 0.000 1.140 244 L CA 0.512 55.435 54.840 0.138 0.000 0.842 244 L CB -0.506 41.739 42.059 0.310 0.000 0.953 244 L HN 0.218 nan 8.230 nan 0.000 0.452 245 I N -0.124 120.416 120.570 -0.049 0.000 2.395 245 I HA 0.051 4.221 4.170 -0.000 0.000 0.289 245 I C 1.488 177.557 176.117 -0.081 0.000 1.023 245 I CA 0.225 61.421 61.300 -0.174 0.000 1.350 245 I CB 1.280 39.099 38.000 -0.302 0.000 1.409 245 I HN 0.177 nan 8.210 nan 0.000 0.507 246 E N 2.943 123.109 120.200 -0.055 0.000 2.127 246 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 246 E C 0.024 176.605 176.600 -0.031 0.000 0.964 246 E CA 0.797 57.179 56.400 -0.031 0.000 0.832 246 E CB 0.534 30.226 29.700 -0.013 0.000 0.790 246 E HN 0.803 nan 8.360 nan 0.000 0.465 247 T N -1.960 112.575 114.554 -0.032 0.000 2.864 247 T HA 0.618 4.968 4.350 -0.000 0.000 0.299 247 T C -0.627 174.067 174.700 -0.011 0.000 1.166 247 T CA -0.920 61.169 62.100 -0.018 0.000 1.007 247 T CB 2.237 71.102 68.868 -0.006 0.000 1.219 247 T HN -0.174 nan 8.240 nan 0.000 0.506 248 V N 0.724 120.643 119.914 0.007 0.000 2.709 248 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 248 V C -0.655 175.465 176.094 0.042 0.000 1.062 248 V CA -0.707 61.613 62.300 0.033 0.000 0.901 248 V CB 1.809 33.662 31.823 0.051 0.000 1.003 248 V HN 1.052 nan 8.190 nan 0.000 0.425 249 E N 2.327 122.519 120.200 -0.014 0.000 2.256 249 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 249 E C -2.131 174.406 176.600 -0.106 0.000 0.877 249 E CA -0.550 55.847 56.400 -0.005 0.000 0.757 249 E CB 2.147 31.831 29.700 -0.027 0.000 1.183 249 E HN 0.640 nan 8.360 nan 0.000 0.418 250 Y N 1.074 121.389 120.300 0.025 0.000 2.446 250 Y HA 0.357 4.907 4.550 -0.000 0.000 0.345 250 Y C -0.114 175.791 175.900 0.009 0.000 0.984 250 Y CA -0.479 57.635 58.100 0.022 0.000 1.058 250 Y CB 2.455 40.928 38.460 0.022 0.000 1.220 250 Y HN 0.311 nan 8.280 nan 0.000 0.455 251 S N 4.734 120.515 115.700 0.136 0.000 2.774 251 S HA 0.548 5.018 4.470 -0.000 0.000 0.297 251 S C -1.585 173.056 174.600 0.068 0.000 1.143 251 S CA -0.598 57.644 58.200 0.071 0.000 1.090 251 S CB 0.004 63.215 63.200 0.017 0.000 1.019 251 S HN 0.567 nan 8.310 nan 0.000 0.482 252 L N 7.040 128.296 121.223 0.055 0.000 2.295 252 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 252 L C -2.330 174.529 176.870 -0.019 0.000 1.018 252 L CA -1.883 52.970 54.840 0.022 0.000 0.841 252 L CB 1.741 43.815 42.059 0.024 0.000 1.218 252 L HN 0.447 nan 8.230 nan 0.000 0.424 253 P HA 0.127 nan 4.420 nan 0.000 0.262 253 P C -0.229 177.009 177.300 -0.103 0.000 1.620 253 P CA -0.360 62.705 63.100 -0.059 0.000 1.089 253 P CB 0.419 32.088 31.700 -0.051 0.000 1.601 254 N N 3.247 121.862 118.700 -0.141 0.000 2.265 254 N HA -0.022 4.718 4.740 -0.000 0.000 0.231 254 N C 0.015 175.309 175.510 -0.361 0.000 1.266 254 N CA 0.745 53.639 53.050 -0.261 0.000 0.862 254 N CB 0.566 38.832 38.487 -0.368 0.000 1.100 254 N HN 0.309 nan 8.380 nan 0.000 0.439 255 K N 1.569 121.703 120.400 -0.444 0.000 2.541 255 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 255 K C -1.242 175.022 176.600 -0.559 0.000 0.950 255 K CA -0.636 55.381 56.287 -0.450 0.000 0.805 255 K CB 1.560 33.886 32.500 -0.290 0.000 1.166 255 K HN 0.490 nan 8.250 nan 0.000 0.430 256 H N 2.069 120.949 119.070 -0.315 0.000 2.473 256 H HA 0.210 4.766 4.556 -0.000 0.000 0.327 256 H C -0.845 174.214 175.328 -0.447 0.000 1.105 256 H CA -0.167 55.734 56.048 -0.245 0.000 1.280 256 H CB 0.958 30.642 29.762 -0.129 0.000 1.450 256 H HN 0.507 nan 8.280 nan 0.000 0.492 257 Y N 2.510 122.916 120.300 0.177 0.000 2.376 257 Y HA 0.148 4.698 4.550 -0.000 0.000 0.326 257 Y C -0.295 175.918 175.900 0.522 0.000 0.970 257 Y CA -0.729 57.488 58.100 0.194 0.000 1.248 257 Y CB 0.632 39.125 38.460 0.054 0.000 1.117 257 Y HN 0.431 nan 8.280 nan 0.000 0.476 258 F N 1.860 122.032 119.950 0.371 0.000 2.382 258 F HA 0.237 4.764 4.527 -0.000 0.000 0.331 258 F C 0.828 176.816 175.800 0.314 0.000 1.121 258 F CA -1.432 56.746 58.000 0.297 0.000 1.183 258 F CB 0.707 39.803 39.000 0.161 0.000 1.207 258 F HN 0.429 nan 8.300 nan 0.000 0.555 259 E N 2.041 122.428 120.200 0.312 0.000 2.343 259 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 259 E C -0.636 175.962 176.600 -0.003 0.000 1.047 259 E CA -0.335 56.030 56.400 -0.058 0.000 0.874 259 E CB 1.295 30.952 29.700 -0.072 0.000 1.033 259 E HN 0.322 nan 8.360 nan 0.000 0.409 260 I N 2.446 122.960 120.570 -0.094 0.000 2.355 260 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 260 I C -0.257 175.871 176.117 0.019 0.000 0.999 260 I CA -0.754 60.557 61.300 0.019 0.000 1.163 260 I CB 1.303 39.331 38.000 0.046 0.000 1.316 260 I HN 0.345 nan 8.210 nan 0.000 0.454 261 D N 7.123 127.576 120.400 0.089 0.000 2.339 261 D HA 0.241 4.881 4.640 -0.000 0.000 0.256 261 D C 0.287 176.702 176.300 0.192 0.000 1.214 261 D CA 0.153 54.221 54.000 0.114 0.000 0.877 261 D CB 1.236 42.122 40.800 0.144 0.000 1.111 261 D HN 0.459 nan 8.370 nan 0.000 0.478 262 L N 2.664 123.894 121.223 0.011 0.000 2.959 262 L HA 0.039 4.379 4.340 -0.000 0.000 0.259 262 L C 2.053 178.687 176.870 -0.393 0.000 1.185 262 L CA -0.123 54.564 54.840 -0.255 0.000 0.998 262 L CB 0.233 42.158 42.059 -0.224 0.000 1.337 262 L HN 0.299 nan 8.230 nan 0.000 0.555 263 S N 0.046 115.670 115.700 -0.126 0.000 2.442 263 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 263 S C 1.631 176.204 174.600 -0.045 0.000 1.007 263 S CA 0.533 58.691 58.200 -0.070 0.000 0.965 263 S CB -0.518 62.695 63.200 0.022 0.000 0.773 263 S HN 0.718 nan 8.310 nan 0.000 0.504 264 W N 1.627 122.958 121.300 0.053 0.000 2.699 264 W HA 0.235 4.895 4.660 -0.000 0.000 0.249 264 W C 0.543 177.111 176.519 0.081 0.000 1.280 264 W CA 0.234 57.611 57.345 0.053 0.000 1.345 264 W CB -0.940 28.551 29.460 0.052 0.000 1.128 264 W HN 0.471 nan 8.180 nan 0.000 0.642 265 H N 1.951 120.576 119.070 -0.741 0.000 2.683 265 H HA 0.242 4.798 4.556 -0.000 0.000 0.270 265 H C 0.498 175.616 175.328 -0.350 0.000 1.201 265 H CA -0.650 54.989 56.048 -0.681 0.000 1.277 265 H CB -0.102 28.913 29.762 -1.245 0.000 1.400 265 H HN -0.011 nan 8.280 nan 0.000 0.504 266 K N 3.492 123.630 120.400 -0.437 0.000 3.069 266 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 266 K C 0.808 177.302 176.600 -0.176 0.000 1.082 266 K CA 0.675 56.776 56.287 -0.310 0.000 0.782 266 K CB -1.723 30.538 32.500 -0.398 0.000 1.230 266 K HN 1.079 nan 8.250 nan 0.000 0.488 267 G N 0.398 109.117 108.800 -0.135 0.000 2.341 267 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.292 267 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.292 267 G C 0.048 174.897 174.900 -0.086 0.000 1.021 267 G CA 0.223 45.273 45.100 -0.084 0.000 0.905 267 G HN 0.239 nan 8.290 nan 0.000 0.508 268 L N 0.326 121.478 121.223 -0.119 0.000 2.513 268 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 268 L C 0.588 177.411 176.870 -0.078 0.000 1.187 268 L CA 0.206 54.991 54.840 -0.093 0.000 0.895 268 L CB 0.834 42.830 42.059 -0.104 0.000 1.147 268 L HN 0.290 nan 8.230 nan 0.000 0.483 269 Q N 4.067 123.835 119.800 -0.052 0.000 2.390 269 Q HA 0.194 4.534 4.340 -0.000 0.000 0.249 269 Q C -0.120 175.854 176.000 -0.043 0.000 0.996 269 Q CA 0.127 55.907 55.803 -0.039 0.000 0.899 269 Q CB 0.620 29.343 28.738 -0.024 0.000 1.216 269 Q HN 0.534 nan 8.270 nan 0.000 0.465 270 N N 1.095 119.763 118.700 -0.054 0.000 2.305 270 N HA 0.022 4.762 4.740 -0.000 0.000 0.248 270 N C -1.123 174.319 175.510 -0.113 0.000 1.290 270 N CA 0.025 53.026 53.050 -0.082 0.000 0.873 270 N CB 0.841 39.270 38.487 -0.096 0.000 1.261 270 N HN 0.475 nan 8.380 nan 0.000 0.504 271 T N -3.912 110.605 114.554 -0.062 0.000 2.916 271 T HA 0.768 5.117 4.350 -0.000 0.000 0.292 271 T C 0.885 175.586 174.700 0.002 0.000 1.055 271 T CA -0.046 62.025 62.100 -0.049 0.000 1.009 271 T CB 1.697 70.556 68.868 -0.016 0.000 1.118 271 T HN 0.221 nan 8.240 nan 0.000 0.497 272 G N 2.214 111.038 108.800 0.040 0.000 2.583 272 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 272 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 272 G C 0.715 175.667 174.900 0.086 0.000 1.203 272 G CA 0.695 45.844 45.100 0.081 0.000 0.987 272 G HN 1.011 nan 8.290 nan 0.000 0.554 273 K N 0.940 121.382 120.400 0.071 0.000 2.360 273 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 273 K C 1.880 178.514 176.600 0.056 0.000 1.046 273 K CA 1.840 58.166 56.287 0.065 0.000 0.940 273 K CB -0.285 32.242 32.500 0.044 0.000 0.748 273 K HN 0.482 nan 8.250 nan 0.000 0.465 274 N N -0.589 118.134 118.700 0.038 0.000 2.203 274 N HA 0.148 4.888 4.740 -0.000 0.000 0.207 274 N C -0.956 174.559 175.510 0.009 0.000 1.130 274 N CA -0.182 52.882 53.050 0.022 0.000 0.861 274 N CB 1.064 39.553 38.487 0.003 0.000 1.005 274 N HN 0.036 nan 8.380 nan 0.000 0.507 275 A N 0.829 123.660 122.820 0.018 0.000 2.451 275 A HA 0.138 4.458 4.320 -0.000 0.000 0.266 275 A C 0.658 178.294 177.584 0.087 0.000 1.119 275 A CA 0.219 52.212 52.037 -0.073 0.000 0.786 275 A CB 0.288 19.212 19.000 -0.128 0.000 1.061 275 A HN 0.329 nan 8.150 nan 0.000 0.503 276 E N 1.559 121.772 120.200 0.020 0.000 2.475 276 E HA 0.123 4.473 4.350 -0.000 0.000 0.205 276 E C -0.588 176.148 176.600 0.227 0.000 0.822 276 E CA 0.135 56.634 56.400 0.165 0.000 1.240 276 E CB 0.688 30.435 29.700 0.079 0.000 1.222 276 E HN 0.488 nan 8.360 nan 0.000 0.581 277 V N 2.729 122.671 119.914 0.047 0.000 2.370 277 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 277 V C -0.804 175.298 176.094 0.014 0.000 1.029 277 V CA -0.267 62.096 62.300 0.105 0.000 0.870 277 V CB 0.347 32.196 31.823 0.043 0.000 0.984 277 V HN 0.038 nan 8.190 nan 0.000 0.451 278 F N 2.059 122.060 119.950 0.086 0.000 2.579 278 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 278 F C 0.389 176.294 175.800 0.175 0.000 1.058 278 F CA -1.006 57.083 58.000 0.148 0.000 0.944 278 F CB 1.876 40.975 39.000 0.165 0.000 1.245 278 F HN 0.476 nan 8.300 nan 0.000 0.477 279 A N 2.600 125.665 122.820 0.409 0.000 2.256 279 A HA 0.722 5.042 4.320 -0.000 0.000 0.317 279 A C -2.801 174.929 177.584 0.243 0.000 1.318 279 A CA -1.763 50.437 52.037 0.272 0.000 0.894 279 A CB 0.164 19.279 19.000 0.191 0.000 1.165 279 A HN 0.352 nan 8.150 nan 0.000 0.525 280 P HA 0.176 nan 4.420 nan 0.000 0.271 280 P C -0.753 176.424 177.300 -0.205 0.000 1.220 280 P CA 0.134 63.216 63.100 -0.031 0.000 0.768 280 P CB 0.722 32.513 31.700 0.152 0.000 0.848 281 Q N 1.884 121.443 119.800 -0.402 0.000 2.314 281 Q HA 0.221 4.561 4.340 -0.000 0.000 0.259 281 Q C 0.862 176.708 176.000 -0.257 0.000 0.951 281 Q CA -0.121 55.464 55.803 -0.362 0.000 0.909 281 Q CB 1.372 29.756 28.738 -0.590 0.000 1.236 281 Q HN 0.374 nan 8.270 nan 0.000 0.444 282 S N 2.038 117.639 115.700 -0.165 0.000 2.383 282 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 282 S C 0.261 174.802 174.600 -0.099 0.000 1.026 282 S CA 1.513 59.643 58.200 -0.117 0.000 0.981 282 S CB 0.072 63.227 63.200 -0.075 0.000 0.818 282 S HN 0.800 nan 8.310 nan 0.000 0.472 283 D N -0.957 119.388 120.400 -0.092 0.000 2.653 283 D HA 0.463 5.103 4.640 -0.000 0.000 0.258 283 D C -2.999 173.269 176.300 -0.053 0.000 1.252 283 D CA -1.453 52.514 54.000 -0.054 0.000 0.777 283 D CB 0.308 41.086 40.800 -0.036 0.000 1.339 283 D HN -0.076 nan 8.370 nan 0.000 0.422 284 P HA 0.361 nan 4.420 nan 0.000 0.307 284 P C -0.977 176.367 177.300 0.074 0.000 1.306 284 P CA -0.608 62.498 63.100 0.009 0.000 0.742 284 P CB 0.323 32.028 31.700 0.010 0.000 1.349 285 N N -2.597 116.158 118.700 0.091 0.000 2.367 285 N HA 0.268 5.007 4.740 -0.000 0.000 0.278 285 N C -0.494 175.098 175.510 0.137 0.000 1.117 285 N CA -0.681 52.465 53.050 0.159 0.000 0.867 285 N CB 1.448 39.927 38.487 -0.012 0.000 1.649 285 N HN 0.454 nan 8.380 nan 0.000 0.479 286 G N 0.360 109.296 108.800 0.226 0.000 2.442 286 G HA2 0.423 4.383 3.960 -0.000 0.000 0.249 286 G HA3 0.423 4.383 3.960 -0.000 0.000 0.249 286 G C -0.813 174.080 174.900 -0.011 0.000 1.263 286 G CA -0.242 44.908 45.100 0.083 0.000 0.846 286 G HN 0.452 nan 8.290 nan 0.000 0.555 287 L N 2.184 123.400 121.223 -0.013 0.000 2.381 287 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 287 L C -0.896 175.964 176.870 -0.016 0.000 0.988 287 L CA -0.999 53.830 54.840 -0.019 0.000 0.824 287 L CB 1.656 43.707 42.059 -0.013 0.000 1.263 287 L HN 0.419 nan 8.230 nan 0.000 0.410 288 I N 4.702 125.265 120.570 -0.013 0.000 2.498 288 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 288 I C -0.512 175.619 176.117 0.023 0.000 1.032 288 I CA -0.277 61.022 61.300 -0.002 0.000 1.073 288 I CB 1.943 39.934 38.000 -0.016 0.000 1.251 288 I HN 0.527 nan 8.210 nan 0.000 0.426 289 K N 4.514 124.932 120.400 0.031 0.000 2.409 289 K HA 0.950 5.270 4.320 -0.000 0.000 0.252 289 K C -1.369 175.269 176.600 0.064 0.000 1.036 289 K CA -0.829 55.490 56.287 0.053 0.000 0.871 289 K CB 2.480 35.002 32.500 0.035 0.000 1.374 289 K HN 0.783 nan 8.250 nan 0.000 0.459 290 C N -1.418 117.934 119.300 0.086 0.000 3.175 290 C HA 0.452 4.912 4.460 -0.000 0.000 0.399 290 C C -1.517 173.536 174.990 0.105 0.000 1.053 290 C CA -0.707 58.367 59.018 0.093 0.000 1.102 290 C CB 0.784 28.590 27.740 0.111 0.000 1.488 290 C HN 0.764 nan 8.230 nan 0.000 0.580 291 T N 3.150 117.754 114.554 0.084 0.000 2.786 291 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 291 T C -0.294 174.450 174.700 0.073 0.000 0.992 291 T CA -0.429 61.712 62.100 0.069 0.000 0.954 291 T CB 1.431 70.323 68.868 0.040 0.000 0.934 291 T HN 0.939 nan 8.240 nan 0.000 0.440 292 V N 2.980 122.931 119.914 0.063 0.000 2.398 292 V HA 0.812 4.931 4.120 -0.000 0.000 0.286 292 V C 0.750 176.847 176.094 0.006 0.000 1.026 292 V CA -0.453 61.868 62.300 0.036 0.000 0.868 292 V CB 1.452 33.250 31.823 -0.041 0.000 0.982 292 V HN 1.033 nan 8.190 nan 0.000 0.443 293 G N 4.228 113.036 108.800 0.014 0.000 3.107 293 G HA2 0.659 4.619 3.960 -0.000 0.000 0.232 293 G HA3 0.659 4.619 3.960 -0.000 0.000 0.232 293 G C -0.763 174.134 174.900 -0.004 0.000 1.339 293 G CA -0.965 44.136 45.100 0.002 0.000 1.033 293 G HN 0.549 nan 8.290 nan 0.000 0.567 294 R N -0.372 120.127 120.500 -0.003 0.000 2.598 294 R HA 0.545 4.885 4.340 -0.000 0.000 0.279 294 R C 0.146 176.452 176.300 0.010 0.000 0.984 294 R CA -0.429 55.669 56.100 -0.003 0.000 0.999 294 R CB 1.684 31.979 30.300 -0.010 0.000 1.114 294 R HN 0.506 nan 8.270 nan 0.000 0.493 295 S N 0.000 115.709 115.700 0.014 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.212 58.200 0.019 0.000 1.107 295 S CB 0.000 63.214 63.200 0.023 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517