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 3ab2_1_I DATA FIRST_RESID 2 DATA SEQUENCE ALVVQKYGGS SLESAERIRN VAERIVATKK AGNDVVVVCS AMGDTTDELL DATA SEQUENCE ELAAAVNPVP PAREMDMLLT AGERISNALV AMAIESLGAE AQSFTGSQAG DATA SEQUENCE VLXXXXXXXX XXXXXXPGRV REALDEGKIC IVAGFXXXXX XXXXXXXXXX DATA SEQUENCE XXSDTTAVAL AAALNADVCE IYSDVDGVYT ADPRIVPNAQ KLEKLSFEEM DATA SEQUENCE LELAAVGSKI LVLRSVEYAR AFNVPLRVRS SYSNDPGTLI AGSMEDIPVE DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV QGNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQLGG 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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 L N -1.400 119.830 121.223 0.012 0.000 2.932 3 L HA 0.063 4.403 4.340 0.000 0.000 0.604 3 L C -0.779 176.101 176.870 0.017 0.000 1.002 3 L CA 1.232 56.078 54.840 0.010 0.000 1.316 3 L CB -0.887 41.172 42.059 0.001 0.000 1.668 3 L HN 2.221 nan 8.230 nan 0.000 0.803 4 V N 6.606 126.535 119.914 0.026 0.000 2.612 4 V HA 0.735 4.855 4.120 0.000 0.000 0.301 4 V C -0.412 175.709 176.094 0.045 0.000 1.059 4 V CA -0.303 62.019 62.300 0.037 0.000 0.886 4 V CB 2.160 34.013 31.823 0.050 0.000 1.007 4 V HN 0.520 nan 8.190 nan 0.000 0.426 5 V N 7.106 127.043 119.914 0.037 0.000 2.546 5 V HA 0.489 4.609 4.120 0.000 0.000 0.284 5 V C 0.039 176.171 176.094 0.064 0.000 1.050 5 V CA -0.209 62.117 62.300 0.042 0.000 0.981 5 V CB 1.450 33.286 31.823 0.022 0.000 0.990 5 V HN 0.947 nan 8.190 nan 0.000 0.474 6 Q N 3.699 123.557 119.800 0.096 0.000 2.309 6 Q HA 0.393 4.733 4.340 0.000 0.000 0.270 6 Q C -0.738 175.305 176.000 0.072 0.000 1.023 6 Q CA -0.660 55.209 55.803 0.111 0.000 0.758 6 Q CB 2.529 31.410 28.738 0.239 0.000 1.247 6 Q HN 0.542 nan 8.270 nan 0.000 0.455 7 K N 3.304 123.689 120.400 -0.024 0.000 2.265 7 K HA 0.284 4.604 4.320 0.000 0.000 0.267 7 K C -1.649 174.895 176.600 -0.093 0.000 0.994 7 K CA -0.406 55.886 56.287 0.008 0.000 0.860 7 K CB 0.649 33.163 32.500 0.024 0.000 1.099 7 K HN 0.567 nan 8.250 nan 0.000 0.448 8 Y N 1.573 121.945 120.300 0.121 0.000 2.342 8 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 8 Y C 1.095 177.045 175.900 0.083 0.000 0.965 8 Y CA -0.291 57.873 58.100 0.107 0.000 1.159 8 Y CB 1.783 40.256 38.460 0.021 0.000 1.157 8 Y HN 0.758 nan 8.280 nan 0.000 0.486 9 G N 1.052 109.974 108.800 0.203 0.000 2.653 9 G HA2 0.301 4.261 3.960 0.000 0.000 0.265 9 G HA3 0.301 4.261 3.960 0.000 0.000 0.265 9 G C 1.105 176.094 174.900 0.149 0.000 1.237 9 G CA -0.171 45.022 45.100 0.154 0.000 0.946 9 G HN 0.844 nan 8.290 nan 0.000 0.522 10 G N -0.490 108.382 108.800 0.120 0.000 2.422 10 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 10 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 10 G C 2.145 177.114 174.900 0.115 0.000 1.146 10 G CA 1.840 47.002 45.100 0.103 0.000 0.769 10 G HN 0.940 nan 8.290 nan 0.000 0.547 11 S N 0.503 116.287 115.700 0.141 0.000 2.402 11 S HA -0.052 4.418 4.470 0.000 0.000 0.229 11 S C 2.296 177.032 174.600 0.226 0.000 1.021 11 S CA 1.575 59.887 58.200 0.188 0.000 0.974 11 S CB -0.310 63.014 63.200 0.206 0.000 0.800 11 S HN 0.181 nan 8.310 nan 0.000 0.484 12 S N 1.298 117.105 115.700 0.178 0.000 2.515 12 S HA 0.281 4.751 4.470 0.000 0.000 0.231 12 S C 0.895 175.498 174.600 0.005 0.000 0.987 12 S CA 0.561 58.810 58.200 0.082 0.000 0.936 12 S CB -0.295 63.044 63.200 0.233 0.000 0.766 12 S HN 0.515 nan 8.310 nan 0.000 0.528 13 L N 0.538 121.788 121.223 0.046 0.000 3.288 13 L HA 0.347 4.687 4.340 0.000 0.000 0.293 13 L C 1.473 178.357 176.870 0.023 0.000 1.294 13 L CA -0.059 54.783 54.840 0.004 0.000 1.006 13 L CB 0.274 42.340 42.059 0.011 0.000 1.407 13 L HN 0.048 nan 8.230 nan 0.000 0.592 14 E N 0.745 120.975 120.200 0.050 0.000 2.152 14 E HA -0.049 4.301 4.350 0.000 0.000 0.192 14 E C 0.734 177.356 176.600 0.037 0.000 0.983 14 E CA 0.625 57.060 56.400 0.058 0.000 0.818 14 E CB 0.567 30.323 29.700 0.093 0.000 0.758 14 E HN 0.394 nan 8.360 nan 0.000 0.467 15 S N -2.683 113.031 115.700 0.024 0.000 2.720 15 S HA 0.570 5.040 4.470 0.000 0.000 0.287 15 S C 0.609 175.204 174.600 -0.009 0.000 1.168 15 S CA 0.030 58.237 58.200 0.013 0.000 0.832 15 S CB 1.258 64.472 63.200 0.024 0.000 1.166 15 S HN 0.014 nan 8.310 nan 0.000 0.493 16 A N 1.014 123.828 122.820 -0.010 0.000 1.902 16 A HA 0.018 4.338 4.320 0.000 0.000 0.217 16 A C 1.840 179.405 177.584 -0.031 0.000 1.181 16 A CA 1.779 53.803 52.037 -0.023 0.000 0.623 16 A CB -1.158 17.832 19.000 -0.017 0.000 0.818 16 A HN 0.893 nan 8.150 nan 0.000 0.443 17 E N -0.531 119.658 120.200 -0.019 0.000 2.058 17 E HA -0.243 4.107 4.350 0.000 0.000 0.194 17 E C 2.308 178.881 176.600 -0.045 0.000 0.997 17 E CA 1.546 57.933 56.400 -0.022 0.000 0.801 17 E CB -0.143 29.558 29.700 0.001 0.000 0.746 17 E HN 0.497 nan 8.360 nan 0.000 0.450 18 R N 0.358 120.831 120.500 -0.045 0.000 2.115 18 R HA -0.031 4.309 4.340 0.000 0.000 0.230 18 R C 2.263 178.478 176.300 -0.142 0.000 1.111 18 R CA 0.721 56.764 56.100 -0.096 0.000 0.976 18 R CB -0.275 29.983 30.300 -0.070 0.000 0.870 18 R HN 0.208 nan 8.270 nan 0.000 0.445 19 I N 0.237 120.739 120.570 -0.114 0.000 2.252 19 I HA -0.251 3.919 4.170 0.000 0.000 0.245 19 I C 2.162 178.185 176.117 -0.156 0.000 1.102 19 I CA 1.347 62.560 61.300 -0.144 0.000 1.385 19 I CB -0.144 37.796 38.000 -0.100 0.000 1.064 19 I HN 0.109 nan 8.210 nan 0.000 0.414 20 R N 0.341 120.774 120.500 -0.113 0.000 2.115 20 R HA -0.146 4.194 4.340 0.000 0.000 0.226 20 R C 2.092 178.323 176.300 -0.114 0.000 1.100 20 R CA 1.438 57.477 56.100 -0.101 0.000 0.980 20 R CB -0.408 29.852 30.300 -0.067 0.000 0.875 20 R HN 0.345 nan 8.270 nan 0.000 0.445 21 N N 0.543 119.170 118.700 -0.122 0.000 2.120 21 N HA -0.140 4.600 4.740 0.000 0.000 0.188 21 N C 1.525 176.925 175.510 -0.184 0.000 1.024 21 N CA 1.314 54.287 53.050 -0.129 0.000 0.852 21 N CB -0.054 38.356 38.487 -0.128 0.000 1.003 21 N HN -0.069 nan 8.380 nan 0.000 0.424 22 V N 0.656 120.409 119.914 -0.268 0.000 2.427 22 V HA -0.121 3.999 4.120 0.000 0.000 0.248 22 V C 2.454 178.327 176.094 -0.367 0.000 1.051 22 V CA 1.647 63.690 62.300 -0.429 0.000 1.048 22 V CB -1.235 30.177 31.823 -0.686 0.000 0.666 22 V HN 0.508 nan 8.190 nan 0.000 0.456 23 A N -0.350 122.312 122.820 -0.264 0.000 1.892 23 A HA -0.296 4.024 4.320 0.000 0.000 0.218 23 A C 2.343 179.846 177.584 -0.135 0.000 1.188 23 A CA 2.133 54.058 52.037 -0.186 0.000 0.631 23 A CB -0.541 18.379 19.000 -0.135 0.000 0.822 23 A HN 0.511 nan 8.150 nan 0.000 0.447 24 E N -0.206 119.925 120.200 -0.114 0.000 2.072 24 E HA -0.201 4.149 4.350 0.000 0.000 0.191 24 E C 2.269 178.827 176.600 -0.071 0.000 0.985 24 E CA 1.122 57.477 56.400 -0.076 0.000 0.801 24 E CB -0.277 29.387 29.700 -0.060 0.000 0.750 24 E HN 0.609 nan 8.360 nan 0.000 0.452 25 R N -0.009 120.432 120.500 -0.099 0.000 2.091 25 R HA -0.161 4.179 4.340 0.000 0.000 0.238 25 R C 2.454 178.724 176.300 -0.051 0.000 1.136 25 R CA 1.349 57.402 56.100 -0.077 0.000 0.959 25 R CB -0.215 30.008 30.300 -0.128 0.000 0.856 25 R HN 0.108 nan 8.270 nan 0.000 0.437 26 I N -0.059 120.459 120.570 -0.086 0.000 2.179 26 I HA -0.250 3.920 4.170 0.000 0.000 0.242 26 I C 2.189 178.297 176.117 -0.014 0.000 1.088 26 I CA 1.116 62.394 61.300 -0.035 0.000 1.357 26 I CB -0.327 37.627 38.000 -0.076 0.000 1.051 26 I HN -0.025 nan 8.210 nan 0.000 0.409 27 V N 0.516 120.411 119.914 -0.032 0.000 2.358 27 V HA -0.248 3.872 4.120 0.000 0.000 0.246 27 V C 2.645 178.736 176.094 -0.005 0.000 1.047 27 V CA 1.640 63.929 62.300 -0.018 0.000 1.035 27 V CB -1.330 30.477 31.823 -0.026 0.000 0.658 27 V HN 0.488 nan 8.190 nan 0.000 0.452 28 A N 0.149 122.965 122.820 -0.007 0.000 1.940 28 A HA -0.244 4.076 4.320 0.000 0.000 0.219 28 A C 2.391 179.986 177.584 0.018 0.000 1.176 28 A CA 2.578 54.618 52.037 0.005 0.000 0.631 28 A CB -0.961 18.042 19.000 0.005 0.000 0.814 28 A HN 0.522 nan 8.150 nan 0.000 0.446 29 T N -0.419 114.152 114.554 0.027 0.000 2.821 29 T HA -0.099 4.251 4.350 0.000 0.000 0.267 29 T C 2.043 176.762 174.700 0.032 0.000 1.046 29 T CA 1.403 63.528 62.100 0.042 0.000 1.139 29 T CB -0.105 68.802 68.868 0.065 0.000 0.871 29 T HN 0.309 nan 8.240 nan 0.000 0.454 30 K N 1.583 121.998 120.400 0.024 0.000 2.057 30 K HA 0.025 4.345 4.320 0.000 0.000 0.206 30 K C 2.207 178.816 176.600 0.014 0.000 1.050 30 K CA 1.277 57.575 56.287 0.019 0.000 0.935 30 K CB -0.205 32.304 32.500 0.014 0.000 0.715 30 K HN 0.275 nan 8.250 nan 0.000 0.439 31 K N 0.071 120.477 120.400 0.011 0.000 2.147 31 K HA -0.072 4.248 4.320 0.000 0.000 0.205 31 K C 1.967 178.574 176.600 0.012 0.000 1.049 31 K CA 1.091 57.384 56.287 0.009 0.000 0.936 31 K CB -0.098 32.405 32.500 0.006 0.000 0.722 31 K HN 0.125 nan 8.250 nan 0.000 0.446 32 A N 0.658 123.488 122.820 0.016 0.000 2.125 32 A HA -0.009 4.311 4.320 0.000 0.000 0.219 32 A C 1.214 178.807 177.584 0.016 0.000 1.156 32 A CA 1.399 53.447 52.037 0.018 0.000 0.671 32 A CB -0.308 18.706 19.000 0.024 0.000 0.794 32 A HN 0.440 nan 8.150 nan 0.000 0.459 33 G N -1.056 107.754 108.800 0.016 0.000 2.468 33 G HA2 -0.088 3.872 3.960 0.000 0.000 0.143 33 G HA3 -0.088 3.872 3.960 0.000 0.000 0.143 33 G C -0.661 174.248 174.900 0.016 0.000 1.065 33 G CA -0.115 44.994 45.100 0.014 0.000 0.776 33 G HN 0.600 nan 8.290 nan 0.000 0.486 34 N N 0.157 118.868 118.700 0.019 0.000 2.284 34 N HA 0.507 5.247 4.740 0.000 0.000 0.289 34 N C -1.451 174.071 175.510 0.020 0.000 1.179 34 N CA -1.103 51.959 53.050 0.020 0.000 0.774 34 N CB 1.614 40.118 38.487 0.027 0.000 1.548 34 N HN 0.038 nan 8.380 nan 0.000 0.473 35 D N 0.922 121.332 120.400 0.017 0.000 2.308 35 D HA 0.238 4.878 4.640 0.000 0.000 0.251 35 D C -0.654 175.659 176.300 0.022 0.000 1.127 35 D CA 0.141 54.151 54.000 0.017 0.000 0.876 35 D CB 1.581 42.386 40.800 0.009 0.000 1.176 35 D HN 0.032 nan 8.370 nan 0.000 0.446 36 V N 2.748 122.679 119.914 0.028 0.000 2.444 36 V HA 0.234 4.354 4.120 0.000 0.000 0.294 36 V C 0.123 176.240 176.094 0.039 0.000 1.022 36 V CA -0.850 61.474 62.300 0.041 0.000 0.850 36 V CB 2.050 33.904 31.823 0.050 0.000 0.992 36 V HN 0.233 nan 8.190 nan 0.000 0.426 37 V N 5.769 125.704 119.914 0.035 0.000 2.370 37 V HA 0.470 4.590 4.120 0.000 0.000 0.283 37 V C -0.106 176.027 176.094 0.065 0.000 1.023 37 V CA -0.534 61.782 62.300 0.027 0.000 0.857 37 V CB 1.826 33.639 31.823 -0.016 0.000 0.985 37 V HN 0.610 nan 8.190 nan 0.000 0.443 38 V N 5.988 125.951 119.914 0.082 0.000 2.398 38 V HA 0.506 4.626 4.120 0.000 0.000 0.286 38 V C -0.164 175.996 176.094 0.110 0.000 1.026 38 V CA -0.506 61.872 62.300 0.131 0.000 0.868 38 V CB 1.931 33.824 31.823 0.117 0.000 0.982 38 V HN 0.617 nan 8.190 nan 0.000 0.443 39 V N 3.706 123.700 119.914 0.134 0.000 2.495 39 V HA 0.494 4.614 4.120 0.000 0.000 0.298 39 V C -0.335 175.838 176.094 0.132 0.000 1.031 39 V CA -0.448 61.909 62.300 0.094 0.000 0.871 39 V CB 1.777 33.640 31.823 0.066 0.000 0.988 39 V HN 0.985 nan 8.190 nan 0.000 0.432 40 C N 3.102 122.451 119.300 0.082 0.000 2.396 40 C HA 0.640 5.100 4.460 0.000 0.000 0.321 40 C C 0.780 175.805 174.990 0.058 0.000 1.233 40 C CA -0.697 58.375 59.018 0.090 0.000 1.440 40 C CB 0.865 28.634 27.740 0.049 0.000 2.110 40 C HN 0.882 nan 8.230 nan 0.000 0.473 41 S N 1.436 117.189 115.700 0.089 0.000 2.624 41 S HA 0.615 5.085 4.470 0.000 0.000 0.263 41 S C 0.611 175.250 174.600 0.065 0.000 1.287 41 S CA -0.392 57.858 58.200 0.082 0.000 0.990 41 S CB 0.673 63.935 63.200 0.103 0.000 0.950 41 S HN 1.031 nan 8.310 nan 0.000 0.561 42 A N 1.518 124.377 122.820 0.065 0.000 2.406 42 A HA 0.336 4.656 4.320 0.000 0.000 0.243 42 A C 0.365 177.981 177.584 0.054 0.000 1.082 42 A CA -0.178 51.890 52.037 0.052 0.000 0.786 42 A CB -0.247 18.788 19.000 0.058 0.000 1.029 42 A HN 0.795 nan 8.150 nan 0.000 0.495 43 M N 1.896 121.521 119.600 0.041 0.000 2.269 43 M HA 0.269 4.749 4.480 0.000 0.000 0.350 43 M C 1.517 177.847 176.300 0.049 0.000 1.429 43 M CA 1.432 56.756 55.300 0.040 0.000 1.063 43 M CB -0.436 32.180 32.600 0.027 0.000 1.841 43 M HN 1.287 nan 8.290 nan 0.000 0.455 44 G N 3.393 112.229 108.800 0.060 0.000 2.660 44 G HA2 -0.289 3.671 3.960 0.000 0.000 0.321 44 G HA3 -0.289 3.671 3.960 0.000 0.000 0.321 44 G C 0.148 175.084 174.900 0.060 0.000 1.246 44 G CA 0.433 45.571 45.100 0.064 0.000 1.000 44 G HN 0.770 nan 8.290 nan 0.000 0.550 45 D N 1.026 121.457 120.400 0.050 0.000 2.722 45 D HA 0.342 4.982 4.640 0.000 0.000 0.239 45 D C 1.806 178.133 176.300 0.044 0.000 1.249 45 D CA 0.684 54.712 54.000 0.047 0.000 0.830 45 D CB 0.015 40.839 40.800 0.040 0.000 1.025 45 D HN 0.318 nan 8.370 nan 0.000 0.486 46 T N -0.651 113.931 114.554 0.047 0.000 2.812 46 T HA -0.096 4.254 4.350 0.000 0.000 0.264 46 T C 2.082 176.812 174.700 0.050 0.000 1.042 46 T CA 1.072 63.198 62.100 0.044 0.000 1.140 46 T CB 0.162 69.055 68.868 0.042 0.000 0.870 46 T HN 0.163 nan 8.240 nan 0.000 0.445 47 T N 2.501 117.091 114.554 0.060 0.000 2.622 47 T HA -0.167 4.183 4.350 0.000 0.000 0.266 47 T C 1.842 176.576 174.700 0.057 0.000 1.047 47 T CA 1.917 64.059 62.100 0.070 0.000 1.159 47 T CB -0.591 68.329 68.868 0.085 0.000 0.863 47 T HN 0.707 nan 8.240 nan 0.000 0.422 48 D N 0.745 121.175 120.400 0.050 0.000 2.269 48 D HA -0.049 4.591 4.640 0.000 0.000 0.208 48 D C 1.819 178.140 176.300 0.035 0.000 0.963 48 D CA 0.750 54.774 54.000 0.040 0.000 0.864 48 D CB -0.470 40.352 40.800 0.037 0.000 0.936 48 D HN 0.423 nan 8.370 nan 0.000 0.505 49 E N -0.493 119.728 120.200 0.035 0.000 2.085 49 E HA -0.142 4.208 4.350 0.000 0.000 0.194 49 E C 1.654 178.272 176.600 0.030 0.000 0.994 49 E CA 0.741 57.160 56.400 0.031 0.000 0.801 49 E CB -0.013 29.705 29.700 0.030 0.000 0.743 49 E HN 0.221 nan 8.360 nan 0.000 0.453 50 L N 0.517 121.761 121.223 0.035 0.000 2.156 50 L HA -0.154 4.186 4.340 0.000 0.000 0.208 50 L C 2.093 178.982 176.870 0.033 0.000 1.095 50 L CA 1.046 55.907 54.840 0.036 0.000 0.770 50 L CB -0.517 41.569 42.059 0.045 0.000 0.914 50 L HN 0.197 nan 8.230 nan 0.000 0.439 51 L N -0.488 120.754 121.223 0.033 0.000 2.046 51 L HA -0.210 4.130 4.340 0.000 0.000 0.208 51 L C 2.515 179.398 176.870 0.022 0.000 1.077 51 L CA 1.598 56.453 54.840 0.026 0.000 0.747 51 L CB -1.157 40.917 42.059 0.025 0.000 0.896 51 L HN 0.454 nan 8.230 nan 0.000 0.432 52 E N 0.029 120.243 120.200 0.022 0.000 2.051 52 E HA -0.219 4.131 4.350 0.000 0.000 0.192 52 E C 2.486 179.097 176.600 0.018 0.000 0.991 52 E CA 0.968 57.380 56.400 0.019 0.000 0.799 52 E CB -0.026 29.685 29.700 0.020 0.000 0.748 52 E HN 0.369 nan 8.360 nan 0.000 0.449 53 L N 0.417 121.652 121.223 0.020 0.000 2.042 53 L HA -0.225 4.115 4.340 0.000 0.000 0.210 53 L C 2.621 179.501 176.870 0.017 0.000 1.076 53 L CA 1.258 56.109 54.840 0.018 0.000 0.749 53 L CB -0.416 41.655 42.059 0.020 0.000 0.893 53 L HN 0.259 nan 8.230 nan 0.000 0.432 54 A N -0.357 122.475 122.820 0.019 0.000 1.902 54 A HA -0.182 4.138 4.320 0.000 0.000 0.217 54 A C 2.464 180.057 177.584 0.014 0.000 1.181 54 A CA 1.733 53.780 52.037 0.017 0.000 0.623 54 A CB -0.713 18.298 19.000 0.019 0.000 0.818 54 A HN 0.430 nan 8.150 nan 0.000 0.443 55 A N -0.419 122.409 122.820 0.014 0.000 1.969 55 A HA 0.252 4.572 4.320 0.000 0.000 0.218 55 A C 2.419 180.010 177.584 0.011 0.000 1.169 55 A CA 1.795 53.839 52.037 0.012 0.000 0.635 55 A CB -0.767 18.240 19.000 0.012 0.000 0.810 55 A HN 0.950 nan 8.150 nan 0.000 0.445 56 A N -0.038 122.789 122.820 0.012 0.000 1.897 56 A HA 0.046 4.366 4.320 0.000 0.000 0.215 56 A C 2.257 179.847 177.584 0.010 0.000 1.181 56 A CA 1.880 53.924 52.037 0.011 0.000 0.620 56 A CB -1.073 17.934 19.000 0.012 0.000 0.821 56 A HN 1.093 nan 8.150 nan 0.000 0.443 57 V N -2.812 117.109 119.914 0.011 0.000 2.871 57 V HA 0.114 4.234 4.120 0.000 0.000 0.256 57 V C 0.467 176.567 176.094 0.010 0.000 1.082 57 V CA 1.491 63.798 62.300 0.010 0.000 1.105 57 V CB -0.720 31.110 31.823 0.012 0.000 0.713 57 V HN 0.535 nan 8.190 nan 0.000 0.473 58 N N 0.482 119.187 118.700 0.010 0.000 2.697 58 N HA 0.402 5.142 4.740 0.000 0.000 0.271 58 N C -3.428 172.087 175.510 0.008 0.000 1.149 58 N CA -1.231 51.825 53.050 0.009 0.000 0.939 58 N CB 2.202 40.694 38.487 0.009 0.000 1.534 58 N HN 0.064 nan 8.380 nan 0.000 0.556 59 P HA 0.081 nan 4.420 nan 0.000 0.272 59 P C -0.041 177.262 177.300 0.006 0.000 1.230 59 P CA -0.198 62.906 63.100 0.007 0.000 0.788 59 P CB 0.713 32.417 31.700 0.007 0.000 0.949 60 V N 1.426 121.343 119.914 0.005 0.000 5.919 60 V HA -0.159 3.961 4.120 0.000 0.000 0.195 60 V C -2.346 173.751 176.094 0.004 0.000 0.690 60 V CA -0.279 62.023 62.300 0.004 0.000 0.572 60 V CB -1.757 30.068 31.823 0.003 0.000 0.449 60 V HN 0.553 nan 8.190 nan 0.000 0.430 61 P HA 0.390 nan 4.420 nan 0.000 0.275 61 P C -2.335 174.968 177.300 0.004 0.000 1.227 61 P CA -1.148 61.956 63.100 0.006 0.000 0.781 61 P CB 0.170 31.874 31.700 0.007 0.000 0.906 62 P HA 0.018 nan 4.420 nan 0.000 0.267 62 P C 0.669 177.972 177.300 0.005 0.000 1.200 62 P CA 0.118 63.222 63.100 0.006 0.000 0.772 62 P CB 0.391 32.096 31.700 0.008 0.000 0.855 63 A N 3.317 126.138 122.820 0.002 0.000 1.902 63 A HA -0.206 4.114 4.320 0.000 0.000 0.217 63 A C 2.220 179.809 177.584 0.007 0.000 1.181 63 A CA 1.239 53.275 52.037 -0.002 0.000 0.623 63 A CB -0.705 18.292 19.000 -0.005 0.000 0.818 63 A HN 0.402 nan 8.150 nan 0.000 0.443 64 R N 0.192 120.700 120.500 0.013 0.000 2.080 64 R HA -0.148 4.192 4.340 0.000 0.000 0.236 64 R C 1.802 178.119 176.300 0.028 0.000 1.137 64 R CA 2.187 58.300 56.100 0.022 0.000 0.943 64 R CB -0.698 29.614 30.300 0.020 0.000 0.846 64 R HN 0.546 nan 8.270 nan 0.000 0.431 65 E N -0.181 120.032 120.200 0.023 0.000 2.150 65 E HA -0.082 4.268 4.350 0.000 0.000 0.193 65 E C 1.913 178.532 176.600 0.032 0.000 0.985 65 E CA 0.845 57.261 56.400 0.026 0.000 0.814 65 E CB -0.152 29.560 29.700 0.020 0.000 0.752 65 E HN 0.192 nan 8.360 nan 0.000 0.466 66 M N 0.601 120.216 119.600 0.026 0.000 2.117 66 M HA -0.166 4.314 4.480 0.000 0.000 0.262 66 M C 1.915 178.245 176.300 0.050 0.000 1.065 66 M CA 1.376 56.692 55.300 0.026 0.000 1.114 66 M CB -0.632 31.970 32.600 0.002 0.000 1.361 66 M HN 0.172 nan 8.290 nan 0.000 0.408 67 D N 0.089 120.522 120.400 0.054 0.000 2.092 67 D HA -0.220 4.420 4.640 0.000 0.000 0.193 67 D C 2.019 178.403 176.300 0.139 0.000 0.994 67 D CA 1.430 55.498 54.000 0.114 0.000 0.828 67 D CB -0.131 40.729 40.800 0.101 0.000 0.963 67 D HN 0.322 nan 8.370 nan 0.000 0.450 68 M N -0.075 119.577 119.600 0.088 0.000 2.108 68 M HA -0.213 4.267 4.480 0.000 0.000 0.261 68 M C 2.252 178.595 176.300 0.072 0.000 1.066 68 M CA 1.139 56.482 55.300 0.071 0.000 1.107 68 M CB -0.064 32.564 32.600 0.047 0.000 1.356 68 M HN 0.095 nan 8.290 nan 0.000 0.406 69 L N 0.692 121.957 121.223 0.070 0.000 1.988 69 L HA -0.152 4.188 4.340 0.000 0.000 0.207 69 L C 2.037 178.959 176.870 0.087 0.000 1.071 69 L CA 1.881 56.759 54.840 0.064 0.000 0.744 69 L CB -0.756 41.335 42.059 0.052 0.000 0.893 69 L HN 0.344 nan 8.230 nan 0.000 0.433 70 L N -1.365 119.934 121.223 0.127 0.000 2.093 70 L HA -0.170 4.170 4.340 0.000 0.000 0.208 70 L C 2.343 179.326 176.870 0.189 0.000 1.085 70 L CA 1.472 56.420 54.840 0.181 0.000 0.755 70 L CB -1.058 41.152 42.059 0.252 0.000 0.904 70 L HN 0.289 nan 8.230 nan 0.000 0.435 71 T N 0.185 114.857 114.554 0.197 0.000 2.720 71 T HA -0.212 4.138 4.350 0.000 0.000 0.268 71 T C 2.059 176.771 174.700 0.021 0.000 1.037 71 T CA 1.436 63.574 62.100 0.064 0.000 1.144 71 T CB -0.236 68.678 68.868 0.076 0.000 0.864 71 T HN 0.462 nan 8.240 nan 0.000 0.444 72 A N 1.427 124.272 122.820 0.043 0.000 1.883 72 A HA 0.029 4.349 4.320 0.000 0.000 0.217 72 A C 2.651 180.248 177.584 0.022 0.000 1.186 72 A CA 2.058 54.110 52.037 0.026 0.000 0.624 72 A CB -1.459 17.559 19.000 0.031 0.000 0.822 72 A HN 0.522 nan 8.150 nan 0.000 0.444 73 G N -0.669 108.154 108.800 0.038 0.000 2.440 73 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 73 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 73 G C 1.433 176.347 174.900 0.025 0.000 1.154 73 G CA 1.011 46.134 45.100 0.037 0.000 0.767 73 G HN 0.673 nan 8.290 nan 0.000 0.552 74 E N -0.117 120.092 120.200 0.014 0.000 2.208 74 E HA 0.004 4.354 4.350 0.000 0.000 0.193 74 E C 2.628 179.210 176.600 -0.029 0.000 0.988 74 E CA 0.108 56.498 56.400 -0.016 0.000 0.828 74 E CB -0.018 29.636 29.700 -0.076 0.000 0.763 74 E HN 0.321 nan 8.360 nan 0.000 0.478 75 R N 0.365 120.848 120.500 -0.029 0.000 2.236 75 R HA -0.017 4.323 4.340 0.000 0.000 0.208 75 R C 2.045 178.334 176.300 -0.018 0.000 1.036 75 R CA 0.238 56.322 56.100 -0.028 0.000 1.001 75 R CB 0.083 30.367 30.300 -0.027 0.000 0.896 75 R HN 0.140 nan 8.270 nan 0.000 0.464 76 I N 0.334 120.898 120.570 -0.009 0.000 2.142 76 I HA -0.239 3.931 4.170 0.000 0.000 0.240 76 I C 2.021 178.131 176.117 -0.011 0.000 1.078 76 I CA 1.522 62.818 61.300 -0.007 0.000 1.343 76 I CB -1.122 36.879 38.000 0.002 0.000 1.046 76 I HN 0.041 nan 8.210 nan 0.000 0.405 77 S N 0.585 116.280 115.700 -0.008 0.000 2.356 77 S HA -0.218 4.252 4.470 0.000 0.000 0.223 77 S C 1.821 176.407 174.600 -0.024 0.000 1.032 77 S CA 1.744 59.936 58.200 -0.013 0.000 1.005 77 S CB -0.644 62.557 63.200 0.001 0.000 0.867 77 S HN 0.499 nan 8.310 nan 0.000 0.449 78 N N 1.194 119.881 118.700 -0.021 0.000 2.021 78 N HA -0.222 4.518 4.740 0.000 0.000 0.198 78 N C 1.834 177.326 175.510 -0.029 0.000 1.041 78 N CA 1.338 54.374 53.050 -0.023 0.000 0.862 78 N CB -0.323 38.149 38.487 -0.024 0.000 1.048 78 N HN 0.385 nan 8.380 nan 0.000 0.427 79 A N 0.840 123.642 122.820 -0.029 0.000 1.883 79 A HA -0.121 4.199 4.320 0.000 0.000 0.217 79 A C 2.265 179.828 177.584 -0.034 0.000 1.186 79 A CA 1.191 53.210 52.037 -0.031 0.000 0.624 79 A CB -0.871 18.113 19.000 -0.026 0.000 0.822 79 A HN 0.372 nan 8.150 nan 0.000 0.444 80 L N -0.728 120.474 121.223 -0.034 0.000 2.017 80 L HA -0.163 4.177 4.340 0.000 0.000 0.208 80 L C 2.565 179.402 176.870 -0.055 0.000 1.073 80 L CA 1.119 55.935 54.840 -0.040 0.000 0.745 80 L CB -0.636 41.401 42.059 -0.036 0.000 0.894 80 L HN 0.246 nan 8.230 nan 0.000 0.432 81 V N 0.181 120.056 119.914 -0.065 0.000 2.255 81 V HA -0.344 3.776 4.120 0.000 0.000 0.247 81 V C 2.801 178.852 176.094 -0.073 0.000 1.051 81 V CA 1.929 64.175 62.300 -0.090 0.000 1.018 81 V CB -0.950 30.811 31.823 -0.103 0.000 0.641 81 V HN 0.504 nan 8.190 nan 0.000 0.445 82 A N -0.560 122.228 122.820 -0.052 0.000 1.892 82 A HA -0.322 3.998 4.320 0.000 0.000 0.218 82 A C 2.236 179.794 177.584 -0.043 0.000 1.188 82 A CA 2.644 54.656 52.037 -0.042 0.000 0.631 82 A CB -0.577 18.401 19.000 -0.036 0.000 0.822 82 A HN 0.526 nan 8.150 nan 0.000 0.447 83 M N -0.739 118.836 119.600 -0.043 0.000 2.149 83 M HA -0.177 4.303 4.480 0.000 0.000 0.261 83 M C 2.501 178.775 176.300 -0.044 0.000 1.064 83 M CA 1.463 56.739 55.300 -0.039 0.000 1.102 83 M CB -0.432 32.147 32.600 -0.036 0.000 1.369 83 M HN 0.513 nan 8.290 nan 0.000 0.408 84 A N 0.568 123.355 122.820 -0.055 0.000 1.898 84 A HA -0.113 4.207 4.320 0.000 0.000 0.216 84 A C 2.017 179.564 177.584 -0.062 0.000 1.181 84 A CA 1.174 53.172 52.037 -0.064 0.000 0.620 84 A CB -0.565 18.383 19.000 -0.086 0.000 0.819 84 A HN 0.350 nan 8.150 nan 0.000 0.442 85 I N -0.210 120.322 120.570 -0.063 0.000 2.202 85 I HA -0.185 3.985 4.170 0.000 0.000 0.242 85 I C 2.389 178.483 176.117 -0.038 0.000 1.091 85 I CA 1.817 63.085 61.300 -0.053 0.000 1.368 85 I CB -1.469 36.503 38.000 -0.048 0.000 1.058 85 I HN 0.383 nan 8.210 nan 0.000 0.410 86 E N 1.354 121.533 120.200 -0.035 0.000 2.097 86 E HA -0.217 4.133 4.350 0.000 0.000 0.196 86 E C 2.313 178.897 176.600 -0.027 0.000 1.000 86 E CA 2.046 58.429 56.400 -0.028 0.000 0.804 86 E CB -0.064 29.619 29.700 -0.028 0.000 0.740 86 E HN 0.558 nan 8.360 nan 0.000 0.454 87 S N -0.500 115.182 115.700 -0.030 0.000 2.423 87 S HA -0.080 4.390 4.470 0.000 0.000 0.231 87 S C 1.750 176.335 174.600 -0.026 0.000 1.014 87 S CA 0.751 58.935 58.200 -0.027 0.000 0.965 87 S CB -0.213 62.969 63.200 -0.029 0.000 0.785 87 S HN 0.278 nan 8.310 nan 0.000 0.495 88 L N 0.970 122.175 121.223 -0.030 0.000 2.592 88 L HA 0.363 4.704 4.340 0.000 0.000 0.227 88 L C 1.667 178.525 176.870 -0.022 0.000 1.127 88 L CA 0.346 55.169 54.840 -0.027 0.000 0.884 88 L CB -0.304 41.734 42.059 -0.035 0.000 1.065 88 L HN 0.611 nan 8.230 nan 0.000 0.457 89 G N -0.120 108.669 108.800 -0.020 0.000 2.148 89 G HA2 -0.162 3.798 3.960 0.000 0.000 0.203 89 G HA3 -0.162 3.798 3.960 0.000 0.000 0.203 89 G C 0.176 175.068 174.900 -0.013 0.000 0.993 89 G CA -0.107 44.984 45.100 -0.015 0.000 0.661 89 G HN 0.441 nan 8.290 nan 0.000 0.518 90 A N -0.605 122.206 122.820 -0.015 0.000 2.294 90 A HA 0.946 5.266 4.320 0.000 0.000 0.330 90 A C 0.243 177.821 177.584 -0.010 0.000 1.133 90 A CA 0.877 52.908 52.037 -0.010 0.000 0.836 90 A CB 0.945 19.939 19.000 -0.011 0.000 1.190 90 A HN 1.747 nan 8.150 nan 0.000 0.492 91 E N 0.194 120.391 120.200 -0.005 0.000 2.115 91 E HA 0.569 4.919 4.350 0.000 0.000 0.282 91 E C -0.055 176.544 176.600 -0.002 0.000 0.987 91 E CA -0.295 56.101 56.400 -0.006 0.000 0.797 91 E CB 1.032 30.730 29.700 -0.003 0.000 1.086 91 E HN 1.710 nan 8.360 nan 0.000 0.397 92 A N 2.388 125.201 122.820 -0.011 0.000 2.316 92 A HA 0.658 4.978 4.320 0.000 0.000 0.284 92 A C 0.064 177.636 177.584 -0.019 0.000 1.115 92 A CA -0.441 51.591 52.037 -0.008 0.000 0.812 92 A CB 1.151 20.139 19.000 -0.020 0.000 1.064 92 A HN 0.614 nan 8.150 nan 0.000 0.489 93 Q N 1.175 120.972 119.800 -0.004 0.000 2.589 93 Q HA 0.376 4.716 4.340 0.000 0.000 0.245 93 Q C -1.236 174.703 176.000 -0.100 0.000 0.931 93 Q CA 0.042 55.802 55.803 -0.072 0.000 0.730 93 Q CB 1.134 29.871 28.738 -0.002 0.000 1.315 93 Q HN 0.628 nan 8.270 nan 0.000 0.469 94 S N 3.513 119.113 115.700 -0.166 0.000 2.528 94 S HA 0.482 4.952 4.470 0.000 0.000 0.277 94 S C -0.756 173.677 174.600 -0.277 0.000 1.297 94 S CA -0.034 58.101 58.200 -0.109 0.000 1.052 94 S CB 0.134 63.285 63.200 -0.083 0.000 0.917 94 S HN 0.468 nan 8.310 nan 0.000 0.492 95 F N 1.513 121.444 119.950 -0.033 0.000 2.375 95 F HA 0.256 4.783 4.527 0.000 0.000 0.361 95 F C 0.939 176.710 175.800 -0.049 0.000 1.117 95 F CA -0.647 57.332 58.000 -0.035 0.000 1.037 95 F CB 1.508 40.489 39.000 -0.031 0.000 1.192 95 F HN 0.350 nan 8.300 nan 0.000 0.452 96 T N 2.765 117.361 114.554 0.070 0.000 2.737 96 T HA 0.402 4.752 4.350 0.000 0.000 0.296 96 T C 0.982 175.693 174.700 0.018 0.000 0.922 96 T CA 0.572 62.681 62.100 0.014 0.000 1.079 96 T CB -0.006 68.856 68.868 -0.010 0.000 0.892 96 T HN 1.046 nan 8.240 nan 0.000 0.514 97 G N 3.135 111.906 108.800 -0.048 0.000 2.225 97 G HA2 0.070 4.030 3.960 0.000 0.000 0.267 97 G HA3 0.070 4.030 3.960 0.000 0.000 0.267 97 G C 0.491 175.399 174.900 0.012 0.000 1.024 97 G CA 0.766 45.831 45.100 -0.058 0.000 0.784 97 G HN 2.237 nan 8.290 nan 0.000 0.507 98 S N -1.752 113.966 115.700 0.029 0.000 3.179 98 S HA 0.090 4.560 4.470 0.000 0.000 0.739 98 S C 0.725 175.363 174.600 0.063 0.000 0.754 98 S CA 1.195 59.411 58.200 0.027 0.000 1.436 98 S CB -0.590 62.601 63.200 -0.015 0.000 1.035 98 S HN 1.136 nan 8.310 nan 0.000 0.743 99 Q N 0.013 119.897 119.800 0.141 0.000 2.239 99 Q HA 0.466 4.806 4.340 0.000 0.000 0.219 99 Q C 0.847 176.870 176.000 0.038 0.000 0.901 99 Q CA 0.761 56.651 55.803 0.145 0.000 0.949 99 Q CB -0.122 28.797 28.738 0.301 0.000 1.038 99 Q HN 1.671 nan 8.270 nan 0.000 0.458 100 A N -0.364 122.431 122.820 -0.042 0.000 3.106 100 A HA 0.569 4.889 4.320 0.000 0.000 0.227 100 A C 0.548 178.084 177.584 -0.081 0.000 0.920 100 A CA -0.124 51.862 52.037 -0.085 0.000 1.088 100 A CB 0.116 19.017 19.000 -0.164 0.000 1.233 100 A HN 0.273 nan 8.150 nan 0.000 0.503 101 G N -0.623 108.152 108.800 -0.043 0.000 2.695 101 G HA2 0.852 4.812 3.960 0.000 0.000 0.213 101 G HA3 0.852 4.812 3.960 0.000 0.000 0.213 101 G C 0.061 174.933 174.900 -0.047 0.000 1.406 101 G CA 0.224 45.302 45.100 -0.037 0.000 1.049 101 G HN 1.573 nan 8.290 nan 0.000 0.573 102 V N -3.031 116.865 119.914 -0.030 0.000 3.282 102 V HA 0.777 4.898 4.120 0.000 0.000 0.295 102 V C 0.405 176.494 176.094 -0.008 0.000 1.451 102 V CA -0.448 61.831 62.300 -0.035 0.000 1.062 102 V CB 0.720 32.498 31.823 -0.076 0.000 1.128 102 V HN 1.545 nan 8.190 nan 0.000 0.456 119 G N -0.126 108.620 108.800 -0.091 0.000 2.313 119 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 119 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 119 G C -1.153 173.697 174.900 -0.083 0.000 1.356 119 G CA -0.212 44.846 45.100 -0.070 0.000 0.833 119 G HN 0.498 nan 8.290 nan 0.000 0.552 120 R N 0.035 120.504 120.500 -0.053 0.000 4.071 120 R HA 0.597 4.937 4.340 0.000 0.000 0.220 120 R C 1.081 177.344 176.300 -0.061 0.000 1.614 120 R CA 0.452 56.527 56.100 -0.041 0.000 1.505 120 R CB -0.213 30.088 30.300 0.001 0.000 1.384 120 R HN 1.001 nan 8.270 nan 0.000 0.758 121 V N 0.346 120.142 119.914 -0.196 0.000 3.129 121 V HA -0.099 4.021 4.120 0.000 0.000 0.259 121 V C 2.564 178.572 176.094 -0.145 0.000 1.116 121 V CA 1.243 63.326 62.300 -0.362 0.000 1.127 121 V CB -0.174 31.284 31.823 -0.608 0.000 0.742 121 V HN 0.718 nan 8.190 nan 0.000 0.474 122 R N 1.357 121.804 120.500 -0.089 0.000 2.117 122 R HA -0.232 4.109 4.340 0.000 0.000 0.243 122 R C 2.162 178.461 176.300 -0.002 0.000 1.143 122 R CA 2.280 58.354 56.100 -0.042 0.000 0.968 122 R CB -0.450 29.827 30.300 -0.037 0.000 0.863 122 R HN 0.727 nan 8.270 nan 0.000 0.444 123 E N -0.451 119.762 120.200 0.023 0.000 2.007 123 E HA -0.111 4.239 4.350 0.000 0.000 0.194 123 E C 0.155 176.796 176.600 0.068 0.000 0.999 123 E CA 1.241 57.669 56.400 0.045 0.000 0.811 123 E CB -0.304 29.430 29.700 0.057 0.000 0.762 123 E HN 0.329 nan 8.360 nan 0.000 0.450 124 A N 0.556 123.455 122.820 0.131 0.000 3.048 124 A HA 0.323 4.643 4.320 0.000 0.000 0.264 124 A C 0.475 178.139 177.584 0.132 0.000 1.796 124 A CA 0.101 52.235 52.037 0.161 0.000 1.445 124 A CB -0.319 18.858 19.000 0.294 0.000 1.074 124 A HN 0.458 nan 8.150 nan 0.000 0.621 125 L N -1.153 120.112 121.223 0.069 0.000 1.381 125 L HA 0.124 4.464 4.340 0.000 0.000 0.129 125 L C 0.822 177.708 176.870 0.025 0.000 1.359 125 L CA 0.967 55.831 54.840 0.041 0.000 1.203 125 L CB -0.243 41.824 42.059 0.014 0.000 2.498 125 L HN 0.289 nan 8.230 nan 0.000 0.478 126 D N 1.429 121.841 120.400 0.020 0.000 2.178 126 D HA -0.044 4.596 4.640 0.000 0.000 0.201 126 D C 1.742 178.052 176.300 0.017 0.000 0.980 126 D CA 1.403 55.412 54.000 0.015 0.000 0.842 126 D CB 0.048 40.854 40.800 0.011 0.000 0.948 126 D HN 0.650 nan 8.370 nan 0.000 0.472 127 E N 0.201 120.416 120.200 0.024 0.000 2.526 127 E HA 0.257 4.607 4.350 0.000 0.000 0.198 127 E C 1.642 178.255 176.600 0.020 0.000 1.091 127 E CA 0.936 57.349 56.400 0.022 0.000 0.880 127 E CB -0.914 28.802 29.700 0.026 0.000 0.873 127 E HN 0.362 nan 8.360 nan 0.000 0.527 128 G N -0.466 108.347 108.800 0.022 0.000 2.234 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 128 G C 0.744 175.659 174.900 0.024 0.000 0.997 128 G CA 0.274 45.385 45.100 0.019 0.000 0.623 128 G HN 0.558 nan 8.290 nan 0.000 0.514 129 K N 0.315 120.736 120.400 0.034 0.000 2.276 129 K HA 0.582 4.902 4.320 0.000 0.000 0.259 129 K C 0.562 177.193 176.600 0.052 0.000 1.001 129 K CA 0.061 56.373 56.287 0.042 0.000 0.927 129 K CB 0.571 33.105 32.500 0.057 0.000 0.969 129 K HN 0.283 nan 8.250 nan 0.000 0.490 130 I N 2.343 122.942 120.570 0.049 0.000 2.321 130 I HA 0.157 4.327 4.170 0.000 0.000 0.291 130 I C -0.591 175.579 176.117 0.089 0.000 0.998 130 I CA -0.813 60.520 61.300 0.054 0.000 1.227 130 I CB 1.078 39.096 38.000 0.031 0.000 1.368 130 I HN 0.504 nan 8.210 nan 0.000 0.466 131 C N 7.341 126.711 119.300 0.117 0.000 2.435 131 C HA 0.496 4.956 4.460 0.000 0.000 0.375 131 C C 0.395 175.475 174.990 0.150 0.000 1.281 131 C CA -0.656 58.487 59.018 0.208 0.000 1.963 131 C CB -0.568 27.264 27.740 0.153 0.000 2.490 131 C HN 0.515 nan 8.230 nan 0.000 0.557 132 I N 3.344 124.021 120.570 0.179 0.000 2.355 132 I HA 0.351 4.521 4.170 0.000 0.000 0.288 132 I C -0.481 175.720 176.117 0.139 0.000 0.999 132 I CA -0.183 61.184 61.300 0.112 0.000 1.163 132 I CB 1.135 39.168 38.000 0.055 0.000 1.316 132 I HN 0.342 nan 8.210 nan 0.000 0.454 133 V N 5.949 125.914 119.914 0.087 0.000 2.328 133 V HA 0.809 4.929 4.120 0.000 0.000 0.278 133 V C 0.107 176.195 176.094 -0.010 0.000 1.021 133 V CA -0.347 61.987 62.300 0.057 0.000 0.838 133 V CB 1.089 32.916 31.823 0.007 0.000 0.999 133 V HN 0.841 nan 8.190 nan 0.000 0.447 134 A N 3.741 126.531 122.820 -0.050 0.000 2.517 134 A HA 0.991 5.311 4.320 0.000 0.000 0.297 134 A C -0.056 177.390 177.584 -0.229 0.000 1.050 134 A CA 0.108 52.058 52.037 -0.144 0.000 0.694 134 A CB 1.722 20.672 19.000 -0.083 0.000 1.277 134 A HN 2.003 nan 8.150 nan 0.000 0.400 135 G N -0.080 108.423 108.800 -0.494 0.000 2.343 135 G HA2 0.473 4.433 3.960 0.000 0.000 0.562 135 G HA3 0.473 4.433 3.960 0.000 0.000 0.562 135 G C -0.979 173.355 174.900 -0.943 0.000 1.269 135 G CA -0.245 44.529 45.100 -0.544 0.000 1.011 135 G HN 1.408 nan 8.290 nan 0.000 0.498 155 D N -0.110 120.364 120.400 0.124 0.000 4.018 155 D HA -0.277 4.364 4.640 0.000 0.000 0.207 155 D C 1.463 177.834 176.300 0.119 0.000 1.219 155 D CA 3.405 57.470 54.000 0.108 0.000 2.366 155 D CB -1.883 38.980 40.800 0.105 0.000 1.202 155 D HN 1.100 nan 8.370 nan 0.000 0.414 156 T N -1.547 113.098 114.554 0.151 0.000 2.857 156 T HA -0.095 4.255 4.350 0.000 0.000 0.266 156 T C 1.974 176.763 174.700 0.148 0.000 1.048 156 T CA 3.273 65.491 62.100 0.196 0.000 1.139 156 T CB -0.803 68.217 68.868 0.253 0.000 0.874 156 T HN 0.467 nan 8.240 nan 0.000 0.455 157 T N 0.384 115.015 114.554 0.129 0.000 2.915 157 T HA 0.182 4.532 4.350 0.000 0.000 0.269 157 T C 2.242 176.961 174.700 0.032 0.000 1.071 157 T CA 1.005 63.148 62.100 0.073 0.000 1.132 157 T CB -0.759 68.164 68.868 0.091 0.000 0.878 157 T HN 0.505 nan 8.240 nan 0.000 0.479 158 A N 2.087 124.939 122.820 0.053 0.000 1.845 158 A HA 0.042 4.362 4.320 0.000 0.000 0.215 158 A C 2.756 180.357 177.584 0.027 0.000 1.195 158 A CA 2.305 54.364 52.037 0.037 0.000 0.616 158 A CB -1.252 17.777 19.000 0.050 0.000 0.832 158 A HN 0.914 nan 8.150 nan 0.000 0.443 159 V N -2.477 117.472 119.914 0.058 0.000 2.515 159 V HA 0.033 4.153 4.120 0.000 0.000 0.250 159 V C 2.513 178.613 176.094 0.011 0.000 1.058 159 V CA 1.704 64.045 62.300 0.068 0.000 1.064 159 V CB -1.432 30.473 31.823 0.137 0.000 0.675 159 V HN 0.525 nan 8.190 nan 0.000 0.461 160 A N 0.561 123.360 122.820 -0.034 0.000 1.930 160 A HA 0.036 4.356 4.320 0.000 0.000 0.217 160 A C 2.246 179.712 177.584 -0.196 0.000 1.175 160 A CA 1.936 53.861 52.037 -0.187 0.000 0.627 160 A CB -0.582 18.297 19.000 -0.201 0.000 0.815 160 A HN 0.564 nan 8.150 nan 0.000 0.443 161 L N -0.984 120.169 121.223 -0.118 0.000 2.109 161 L HA -0.134 4.206 4.340 0.000 0.000 0.207 161 L C 3.087 179.894 176.870 -0.105 0.000 1.086 161 L CA 0.884 55.652 54.840 -0.120 0.000 0.760 161 L CB -0.461 41.541 42.059 -0.095 0.000 0.910 161 L HN 0.438 nan 8.230 nan 0.000 0.437 162 A N 0.063 122.844 122.820 -0.066 0.000 1.877 162 A HA -0.182 4.138 4.320 0.000 0.000 0.216 162 A C 2.508 180.058 177.584 -0.056 0.000 1.186 162 A CA 1.769 53.784 52.037 -0.037 0.000 0.620 162 A CB -0.693 18.312 19.000 0.009 0.000 0.822 162 A HN 0.397 nan 8.150 nan 0.000 0.443 163 A N -0.209 122.553 122.820 -0.098 0.000 1.898 163 A HA 0.186 4.506 4.320 0.000 0.000 0.216 163 A C 2.520 179.964 177.584 -0.234 0.000 1.181 163 A CA 2.102 54.042 52.037 -0.162 0.000 0.620 163 A CB -1.043 17.753 19.000 -0.341 0.000 0.819 163 A HN 1.028 nan 8.150 nan 0.000 0.442 164 A N -0.286 122.369 122.820 -0.274 0.000 1.877 164 A HA -0.005 4.315 4.320 0.000 0.000 0.216 164 A C 1.976 179.473 177.584 -0.145 0.000 1.186 164 A CA 1.504 53.401 52.037 -0.233 0.000 0.620 164 A CB -0.584 18.280 19.000 -0.225 0.000 0.822 164 A HN 0.460 nan 8.150 nan 0.000 0.443 165 L N -0.819 120.332 121.223 -0.119 0.000 2.599 165 L HA 0.045 4.385 4.340 0.000 0.000 0.230 165 L C 0.664 177.500 176.870 -0.056 0.000 1.141 165 L CA 0.293 55.082 54.840 -0.085 0.000 0.877 165 L CB -0.491 41.517 42.059 -0.085 0.000 1.009 165 L HN 0.551 nan 8.230 nan 0.000 0.447 166 N N 0.952 119.621 118.700 -0.051 0.000 2.727 166 N HA -0.179 4.561 4.740 0.000 0.000 0.251 166 N C -0.063 175.443 175.510 -0.006 0.000 1.040 166 N CA 0.664 53.702 53.050 -0.020 0.000 0.712 166 N CB -0.637 37.841 38.487 -0.015 0.000 0.912 166 N HN 0.393 nan 8.380 nan 0.000 0.545 167 A N 0.127 122.944 122.820 -0.004 0.000 2.366 167 A HA 0.320 4.640 4.320 0.000 0.000 0.249 167 A C 1.106 178.704 177.584 0.023 0.000 1.084 167 A CA 0.216 52.257 52.037 0.006 0.000 0.794 167 A CB 0.355 19.358 19.000 0.005 0.000 1.034 167 A HN 0.377 nan 8.150 nan 0.000 0.491 168 D N -0.790 119.623 120.400 0.021 0.000 2.234 168 D HA 0.152 4.792 4.640 0.000 0.000 0.205 168 D C 0.221 176.538 176.300 0.029 0.000 0.962 168 D CA 1.484 55.499 54.000 0.025 0.000 0.855 168 D CB 0.286 41.097 40.800 0.018 0.000 0.951 168 D HN 0.286 nan 8.370 nan 0.000 0.500 169 V N -0.627 119.304 119.914 0.028 0.000 3.098 169 V HA 0.318 4.438 4.120 0.000 0.000 0.294 169 V C -1.907 174.203 176.094 0.026 0.000 1.351 169 V CA -1.054 61.262 62.300 0.027 0.000 0.999 169 V CB 2.164 33.993 31.823 0.010 0.000 1.104 169 V HN 0.103 nan 8.190 nan 0.000 0.438 170 C N 6.048 125.363 119.300 0.027 0.000 2.294 170 C HA 0.630 5.090 4.460 0.000 0.000 0.319 170 C C 0.024 174.999 174.990 -0.024 0.000 1.164 170 C CA -0.418 58.611 59.018 0.017 0.000 1.497 170 C CB -0.494 27.270 27.740 0.039 0.000 2.061 170 C HN 0.942 nan 8.230 nan 0.000 0.438 171 E N 4.375 124.540 120.200 -0.058 0.000 2.283 171 E HA 0.393 4.743 4.350 0.000 0.000 0.278 171 E C -0.682 175.763 176.600 -0.258 0.000 1.027 171 E CA -0.074 56.206 56.400 -0.199 0.000 0.843 171 E CB 1.470 31.021 29.700 -0.247 0.000 1.062 171 E HN 0.663 nan 8.360 nan 0.000 0.401 172 I N 3.685 124.058 120.570 -0.328 0.000 2.354 172 I HA 0.194 4.365 4.170 0.000 0.000 0.286 172 I C -1.008 174.904 176.117 -0.341 0.000 1.007 172 I CA -0.598 60.560 61.300 -0.237 0.000 1.167 172 I CB 0.472 38.410 38.000 -0.104 0.000 1.320 172 I HN 0.426 nan 8.210 nan 0.000 0.458 173 Y N 5.224 125.379 120.300 -0.242 0.000 2.330 173 Y HA 0.560 5.111 4.550 0.000 0.000 0.336 173 Y C 0.668 176.550 175.900 -0.029 0.000 1.036 173 Y CA -0.047 57.938 58.100 -0.193 0.000 1.125 173 Y CB 1.785 39.961 38.460 -0.473 0.000 1.194 173 Y HN 0.662 nan 8.280 nan 0.000 0.469 174 S N 0.005 115.830 115.700 0.209 0.000 2.930 174 S HA 0.243 4.713 4.470 0.000 0.000 0.306 174 S C -0.004 174.778 174.600 0.304 0.000 1.238 174 S CA -0.688 57.644 58.200 0.220 0.000 1.000 174 S CB 0.867 64.152 63.200 0.141 0.000 1.342 174 S HN 0.437 nan 8.310 nan 0.000 0.575 175 D N 0.835 121.387 120.400 0.254 0.000 2.144 175 D HA 0.054 4.694 4.640 0.000 0.000 0.200 175 D C 0.631 177.016 176.300 0.142 0.000 0.978 175 D CA 1.127 55.242 54.000 0.191 0.000 0.833 175 D CB -0.428 40.416 40.800 0.073 0.000 0.961 175 D HN 0.325 nan 8.370 nan 0.000 0.470 176 V N 3.894 123.879 119.914 0.119 0.000 2.425 176 V HA -0.057 4.063 4.120 0.000 0.000 0.276 176 V C 1.137 177.307 176.094 0.126 0.000 1.017 176 V CA 0.125 62.489 62.300 0.107 0.000 1.062 176 V CB 0.887 32.763 31.823 0.087 0.000 0.997 176 V HN 0.163 nan 8.190 nan 0.000 0.476 177 D N 3.137 123.632 120.400 0.158 0.000 2.340 177 D HA 0.254 4.894 4.640 0.000 0.000 0.220 177 D C 0.641 177.004 176.300 0.104 0.000 1.039 177 D CA 0.911 54.997 54.000 0.142 0.000 0.866 177 D CB 0.866 41.761 40.800 0.159 0.000 0.913 177 D HN 0.636 nan 8.370 nan 0.000 0.523 178 G N -1.279 107.606 108.800 0.141 0.000 2.341 178 G HA2 0.398 4.358 3.960 0.000 0.000 0.299 178 G HA3 0.398 4.358 3.960 0.000 0.000 0.299 178 G C -1.979 172.975 174.900 0.089 0.000 1.274 178 G CA -0.445 44.670 45.100 0.025 0.000 0.853 178 G HN 0.058 nan 8.290 nan 0.000 0.493 179 V N 0.507 120.395 119.914 -0.044 0.000 2.495 179 V HA 0.637 4.757 4.120 0.000 0.000 0.298 179 V C -1.016 175.041 176.094 -0.062 0.000 1.031 179 V CA -0.591 61.735 62.300 0.043 0.000 0.871 179 V CB 1.026 32.853 31.823 0.006 0.000 0.988 179 V HN 0.629 nan 8.190 nan 0.000 0.432 180 Y N 1.301 121.607 120.300 0.011 0.000 2.528 180 Y HA 0.339 4.889 4.550 0.000 0.000 0.335 180 Y C 1.818 177.742 175.900 0.040 0.000 1.093 180 Y CA -0.370 57.742 58.100 0.021 0.000 1.134 180 Y CB 2.120 40.585 38.460 0.008 0.000 1.253 180 Y HN 0.749 nan 8.280 nan 0.000 0.478 181 T N -1.348 113.337 114.554 0.218 0.000 3.035 181 T HA 0.418 4.768 4.350 0.000 0.000 0.268 181 T C 0.417 175.258 174.700 0.235 0.000 1.109 181 T CA 0.779 63.014 62.100 0.225 0.000 1.119 181 T CB -0.151 68.909 68.868 0.321 0.000 0.900 181 T HN 0.698 nan 8.240 nan 0.000 0.503 182 A N 0.289 123.197 122.820 0.146 0.000 2.540 182 A HA 0.500 4.820 4.320 0.000 0.000 0.291 182 A C -1.681 175.890 177.584 -0.021 0.000 1.083 182 A CA -0.799 51.252 52.037 0.023 0.000 0.650 182 A CB 0.298 19.217 19.000 -0.135 0.000 1.292 182 A HN 0.088 nan 8.150 nan 0.000 0.435 183 D N 0.817 121.183 120.400 -0.057 0.000 2.363 183 D HA 0.276 4.916 4.640 0.000 0.000 0.263 183 D C -1.515 174.703 176.300 -0.137 0.000 1.258 183 D CA -1.266 52.679 54.000 -0.093 0.000 0.907 183 D CB 1.038 41.797 40.800 -0.069 0.000 1.107 183 D HN 0.084 nan 8.370 nan 0.000 0.495 184 P HA -0.137 nan 4.420 nan 0.000 0.220 184 P C 1.341 178.561 177.300 -0.134 0.000 1.148 184 P CA 1.470 64.459 63.100 -0.184 0.000 0.803 184 P CB 0.192 31.719 31.700 -0.288 0.000 0.782 185 R N -0.011 120.415 120.500 -0.124 0.000 2.090 185 R HA -0.037 4.303 4.340 0.000 0.000 0.228 185 R C 2.130 178.386 176.300 -0.074 0.000 1.110 185 R CA 1.590 57.637 56.100 -0.089 0.000 0.973 185 R CB -1.995 28.258 30.300 -0.079 0.000 0.869 185 R HN 0.231 nan 8.270 nan 0.000 0.440 186 I N -0.002 120.521 120.570 -0.078 0.000 2.296 186 I HA 0.003 4.173 4.170 0.000 0.000 0.242 186 I C 0.227 176.296 176.117 -0.080 0.000 1.087 186 I CA 0.712 61.972 61.300 -0.067 0.000 1.393 186 I CB 0.265 38.229 38.000 -0.059 0.000 1.093 186 I HN 0.018 nan 8.210 nan 0.000 0.421 187 V N 3.924 123.768 119.914 -0.117 0.000 2.288 187 V HA 0.142 4.262 4.120 0.000 0.000 0.266 187 V C -1.264 174.744 176.094 -0.143 0.000 1.048 187 V CA -1.114 61.090 62.300 -0.161 0.000 0.842 187 V CB 0.693 32.328 31.823 -0.312 0.000 1.064 187 V HN 0.099 nan 8.190 nan 0.000 0.472 188 P HA -0.139 nan 4.420 nan 0.000 0.216 188 P C 0.709 177.986 177.300 -0.038 0.000 1.150 188 P CA 1.275 64.342 63.100 -0.054 0.000 0.843 188 P CB 0.258 31.939 31.700 -0.031 0.000 0.787 189 N N -0.147 118.534 118.700 -0.032 0.000 2.421 189 N HA 0.172 4.912 4.740 0.000 0.000 0.201 189 N C 0.543 176.080 175.510 0.046 0.000 1.198 189 N CA -0.020 53.049 53.050 0.032 0.000 0.838 189 N CB -0.590 37.952 38.487 0.092 0.000 1.011 189 N HN 0.169 nan 8.380 nan 0.000 0.463 190 A N 0.333 123.106 122.820 -0.079 0.000 2.483 190 A HA 0.204 4.524 4.320 0.000 0.000 0.238 190 A C 0.403 178.097 177.584 0.183 0.000 1.070 190 A CA 0.108 52.121 52.037 -0.041 0.000 0.770 190 A CB 0.476 19.423 19.000 -0.088 0.000 1.008 190 A HN 0.316 nan 8.150 nan 0.000 0.497 191 Q N 0.394 120.354 119.800 0.266 0.000 2.389 191 Q HA 0.394 4.734 4.340 0.000 0.000 0.277 191 Q C -0.774 175.246 176.000 0.032 0.000 1.082 191 Q CA -0.795 55.122 55.803 0.189 0.000 0.810 191 Q CB 1.673 30.487 28.738 0.127 0.000 1.374 191 Q HN 0.781 nan 8.270 nan 0.000 0.422 192 K N 3.006 123.249 120.400 -0.260 0.000 2.350 192 K HA 0.157 4.477 4.320 0.000 0.000 0.279 192 K C -0.637 175.781 176.600 -0.303 0.000 1.027 192 K CA -0.446 55.433 56.287 -0.680 0.000 0.969 192 K CB 0.492 32.567 32.500 -0.709 0.000 0.954 192 K HN 0.459 nan 8.250 nan 0.000 0.474 193 L N 5.494 126.556 121.223 -0.269 0.000 2.319 193 L HA 0.016 4.356 4.340 0.000 0.000 0.280 193 L C 1.747 178.533 176.870 -0.139 0.000 1.099 193 L CA 0.446 55.200 54.840 -0.143 0.000 0.828 193 L CB 1.033 43.034 42.059 -0.097 0.000 1.150 193 L HN 0.880 nan 8.230 nan 0.000 0.442 194 E N 3.009 123.149 120.200 -0.101 0.000 2.107 194 E HA -0.096 4.254 4.350 0.000 0.000 0.191 194 E C 0.419 176.971 176.600 -0.081 0.000 0.982 194 E CA 0.790 57.139 56.400 -0.085 0.000 0.809 194 E CB 0.675 30.337 29.700 -0.064 0.000 0.756 194 E HN 0.428 nan 8.360 nan 0.000 0.459 195 K N 0.379 120.733 120.400 -0.078 0.000 2.578 195 K HA 0.380 4.700 4.320 0.000 0.000 0.269 195 K C -1.599 174.953 176.600 -0.080 0.000 0.941 195 K CA -0.677 55.560 56.287 -0.083 0.000 0.847 195 K CB 1.599 34.051 32.500 -0.081 0.000 1.397 195 K HN 0.205 nan 8.250 nan 0.000 0.422 196 L N -0.537 120.630 121.223 -0.094 0.000 2.540 196 L HA 0.622 4.962 4.340 0.000 0.000 0.256 196 L C -0.242 176.551 176.870 -0.129 0.000 1.001 196 L CA -0.829 53.959 54.840 -0.087 0.000 0.843 196 L CB 1.840 43.864 42.059 -0.058 0.000 1.436 196 L HN 0.698 nan 8.230 nan 0.000 0.410 197 S N -0.031 115.600 115.700 -0.116 0.000 2.614 197 S HA 0.415 4.885 4.470 0.000 0.000 0.265 197 S C 0.894 175.435 174.600 -0.099 0.000 1.303 197 S CA -0.470 57.631 58.200 -0.165 0.000 1.000 197 S CB 0.517 63.664 63.200 -0.087 0.000 0.935 197 S HN 0.624 nan 8.310 nan 0.000 0.551 198 F N 0.955 120.894 119.950 -0.017 0.000 2.043 198 F HA -0.175 4.352 4.527 0.000 0.000 0.297 198 F C 2.660 178.445 175.800 -0.024 0.000 1.118 198 F CA 1.987 59.976 58.000 -0.018 0.000 1.202 198 F CB -0.503 38.486 39.000 -0.018 0.000 0.965 198 F HN 0.572 nan 8.300 nan 0.000 0.482 199 E N 0.115 120.423 120.200 0.181 0.000 2.110 199 E HA -0.184 4.166 4.350 0.000 0.000 0.193 199 E C 1.907 178.531 176.600 0.040 0.000 0.988 199 E CA 1.356 57.805 56.400 0.082 0.000 0.804 199 E CB -0.271 29.460 29.700 0.053 0.000 0.745 199 E HN 0.462 nan 8.360 nan 0.000 0.458 200 E N -0.190 120.026 120.200 0.027 0.000 2.072 200 E HA -0.189 4.161 4.350 0.000 0.000 0.191 200 E C 1.952 178.560 176.600 0.013 0.000 0.985 200 E CA 1.159 57.562 56.400 0.005 0.000 0.801 200 E CB -0.109 29.583 29.700 -0.012 0.000 0.750 200 E HN 0.160 nan 8.360 nan 0.000 0.452 201 M N 0.771 120.386 119.600 0.025 0.000 2.108 201 M HA -0.154 4.326 4.480 0.000 0.000 0.261 201 M C 2.009 178.328 176.300 0.032 0.000 1.066 201 M CA 1.266 56.585 55.300 0.031 0.000 1.107 201 M CB -0.198 32.431 32.600 0.047 0.000 1.356 201 M HN 0.103 nan 8.290 nan 0.000 0.406 202 L N 0.321 121.567 121.223 0.038 0.000 2.046 202 L HA -0.175 4.165 4.340 0.000 0.000 0.208 202 L C 2.301 179.173 176.870 0.003 0.000 1.077 202 L CA 1.882 56.733 54.840 0.017 0.000 0.747 202 L CB -0.826 41.241 42.059 0.012 0.000 0.896 202 L HN 0.356 nan 8.230 nan 0.000 0.432 203 E N -0.592 119.610 120.200 0.003 0.000 2.047 203 E HA -0.214 4.136 4.350 0.000 0.000 0.191 203 E C 2.359 178.960 176.600 0.002 0.000 0.987 203 E CA 1.248 57.645 56.400 -0.005 0.000 0.799 203 E CB -0.406 29.288 29.700 -0.010 0.000 0.752 203 E HN 0.474 nan 8.360 nan 0.000 0.449 204 L N 0.607 121.836 121.223 0.009 0.000 2.012 204 L HA -0.194 4.146 4.340 0.000 0.000 0.210 204 L C 2.455 179.336 176.870 0.018 0.000 1.073 204 L CA 1.392 56.242 54.840 0.017 0.000 0.748 204 L CB -0.401 41.672 42.059 0.024 0.000 0.891 204 L HN 0.079 nan 8.230 nan 0.000 0.431 205 A N -0.835 121.994 122.820 0.016 0.000 2.121 205 A HA -0.012 4.308 4.320 0.000 0.000 0.218 205 A C 2.254 179.842 177.584 0.007 0.000 1.154 205 A CA 1.353 53.399 52.037 0.015 0.000 0.679 205 A CB -0.475 18.535 19.000 0.015 0.000 0.795 205 A HN 0.446 nan 8.150 nan 0.000 0.458 206 A N -0.567 122.254 122.820 0.002 0.000 2.132 206 A HA 0.323 4.643 4.320 0.000 0.000 0.213 206 A C 1.285 178.869 177.584 -0.000 0.000 1.154 206 A CA 1.227 53.261 52.037 -0.005 0.000 0.753 206 A CB -0.194 18.798 19.000 -0.014 0.000 0.826 206 A HN 1.167 nan 8.150 nan 0.000 0.469 207 V N -4.710 115.207 119.914 0.006 0.000 2.841 207 V HA 0.737 4.857 4.120 0.000 0.000 0.363 207 V C 0.343 176.448 176.094 0.018 0.000 1.330 207 V CA 0.319 62.626 62.300 0.011 0.000 1.207 207 V CB -0.408 31.420 31.823 0.009 0.000 1.318 207 V HN 0.558 nan 8.190 nan 0.000 0.603 208 G N 0.292 109.102 108.800 0.017 0.000 3.353 208 G HA2 0.398 4.358 3.960 0.000 0.000 0.127 208 G HA3 0.398 4.358 3.960 0.000 0.000 0.127 208 G C -0.391 174.519 174.900 0.016 0.000 1.167 208 G CA 0.506 45.618 45.100 0.019 0.000 1.459 208 G HN 0.470 nan 8.290 nan 0.000 0.702 209 S N 0.902 116.613 115.700 0.019 0.000 2.594 209 S HA 0.513 4.984 4.470 0.000 0.000 0.296 209 S C -0.958 173.654 174.600 0.021 0.000 1.124 209 S CA -0.621 57.590 58.200 0.018 0.000 1.011 209 S CB 1.972 65.181 63.200 0.015 0.000 1.016 209 S HN 0.385 nan 8.310 nan 0.000 0.485 210 K N 2.583 122.995 120.400 0.019 0.000 2.315 210 K HA 0.230 4.550 4.320 0.000 0.000 0.291 210 K C 0.267 176.883 176.600 0.027 0.000 1.074 210 K CA -0.126 56.174 56.287 0.021 0.000 0.936 210 K CB 0.250 32.761 32.500 0.018 0.000 1.049 210 K HN 0.439 nan 8.250 nan 0.000 0.471 211 I N 2.833 123.422 120.570 0.032 0.000 2.270 211 I HA -0.112 4.058 4.170 0.000 0.000 0.239 211 I C 0.823 176.961 176.117 0.035 0.000 1.080 211 I CA 0.981 62.303 61.300 0.037 0.000 1.383 211 I CB -0.022 38.005 38.000 0.045 0.000 1.097 211 I HN 0.416 nan 8.210 nan 0.000 0.420 212 L N -0.027 121.215 121.223 0.032 0.000 2.376 212 L HA 0.455 4.795 4.340 0.000 0.000 0.267 212 L C -0.262 176.625 176.870 0.029 0.000 1.035 212 L CA -1.266 53.594 54.840 0.032 0.000 0.800 212 L CB 0.977 43.056 42.059 0.033 0.000 1.290 212 L HN -0.148 nan 8.230 nan 0.000 0.462 213 V N -0.340 119.593 119.914 0.031 0.000 2.530 213 V HA 0.105 4.225 4.120 0.000 0.000 0.282 213 V C 1.030 177.126 176.094 0.004 0.000 1.048 213 V CA -0.406 61.907 62.300 0.021 0.000 0.997 213 V CB 1.085 32.927 31.823 0.032 0.000 0.987 213 V HN 0.614 nan 8.190 nan 0.000 0.477 214 L N 4.779 125.993 121.223 -0.015 0.000 2.017 214 L HA -0.050 4.290 4.340 0.000 0.000 0.208 214 L C 3.231 180.050 176.870 -0.086 0.000 1.073 214 L CA 2.780 57.596 54.840 -0.040 0.000 0.745 214 L CB -1.478 40.553 42.059 -0.046 0.000 0.894 214 L HN 0.982 nan 8.230 nan 0.000 0.432 215 R N 0.017 120.453 120.500 -0.106 0.000 2.113 215 R HA -0.240 4.100 4.340 0.000 0.000 0.244 215 R C 2.509 178.673 176.300 -0.227 0.000 1.142 215 R CA 2.197 58.169 56.100 -0.214 0.000 0.953 215 R CB -2.211 28.001 30.300 -0.148 0.000 0.860 215 R HN 0.703 nan 8.270 nan 0.000 0.438 216 S N 0.094 115.777 115.700 -0.029 0.000 2.382 216 S HA -0.114 4.356 4.470 0.000 0.000 0.228 216 S C 2.176 176.810 174.600 0.056 0.000 1.027 216 S CA 1.474 59.730 58.200 0.093 0.000 0.991 216 S CB -0.454 62.811 63.200 0.107 0.000 0.823 216 S HN 0.362 nan 8.310 nan 0.000 0.469 217 V N 2.144 122.059 119.914 0.002 0.000 2.427 217 V HA -0.087 4.033 4.120 0.000 0.000 0.248 217 V C 2.862 178.906 176.094 -0.085 0.000 1.051 217 V CA 2.084 64.387 62.300 0.005 0.000 1.048 217 V CB -0.991 30.846 31.823 0.024 0.000 0.666 217 V HN 0.540 nan 8.190 nan 0.000 0.456 218 E N -0.124 119.980 120.200 -0.160 0.000 2.106 218 E HA -0.179 4.171 4.350 0.000 0.000 0.192 218 E C 1.982 178.426 176.600 -0.260 0.000 0.984 218 E CA 1.516 57.770 56.400 -0.243 0.000 0.806 218 E CB -0.435 29.085 29.700 -0.300 0.000 0.750 218 E HN 0.711 nan 8.360 nan 0.000 0.458 219 Y N -0.223 120.005 120.300 -0.119 0.000 2.200 219 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 219 Y C 2.351 178.184 175.900 -0.112 0.000 1.137 219 Y CA 0.472 58.525 58.100 -0.080 0.000 1.163 219 Y CB -0.249 38.319 38.460 0.180 0.000 0.988 219 Y HN 0.176 nan 8.280 nan 0.000 0.518 220 A N 0.619 123.443 122.820 0.005 0.000 1.892 220 A HA -0.275 4.045 4.320 0.000 0.000 0.218 220 A C 2.217 179.271 177.584 -0.882 0.000 1.188 220 A CA 1.988 53.904 52.037 -0.202 0.000 0.631 220 A CB -0.792 18.177 19.000 -0.053 0.000 0.822 220 A HN 0.409 nan 8.150 nan 0.000 0.447 221 R N -0.533 119.306 120.500 -1.102 0.000 2.080 221 R HA -0.154 4.186 4.340 0.000 0.000 0.236 221 R C 2.426 178.361 176.300 -0.610 0.000 1.137 221 R CA 1.608 56.987 56.100 -1.201 0.000 0.943 221 R CB -0.516 29.458 30.300 -0.543 0.000 0.846 221 R HN 0.469 nan 8.270 nan 0.000 0.431 222 A N 0.469 123.006 122.820 -0.472 0.000 1.873 222 A HA -0.174 4.146 4.320 0.000 0.000 0.218 222 A C 1.659 178.938 177.584 -0.509 0.000 1.193 222 A CA 1.584 53.304 52.037 -0.529 0.000 0.629 222 A CB -0.651 17.898 19.000 -0.751 0.000 0.826 222 A HN 0.409 nan 8.150 nan 0.000 0.447 223 F N -0.844 119.049 119.950 -0.096 0.000 2.660 223 F HA 0.254 4.781 4.527 0.000 0.000 0.302 223 F C 0.708 176.479 175.800 -0.049 0.000 1.103 223 F CA -0.297 57.667 58.000 -0.060 0.000 1.340 223 F CB -0.975 37.995 39.000 -0.050 0.000 1.048 223 F HN 0.326 nan 8.300 nan 0.000 0.551 224 N N 1.427 120.133 118.700 0.011 0.000 2.586 224 N HA -0.213 4.527 4.740 0.000 0.000 0.282 224 N C -1.080 174.562 175.510 0.220 0.000 1.171 224 N CA 0.497 53.625 53.050 0.130 0.000 0.733 224 N CB -0.610 37.980 38.487 0.172 0.000 0.910 224 N HN 0.185 nan 8.380 nan 0.000 0.548 225 V N 3.400 123.461 119.914 0.245 0.000 2.419 225 V HA 0.679 4.799 4.120 0.000 0.000 0.287 225 V C -2.358 173.958 176.094 0.370 0.000 1.017 225 V CA -1.723 60.722 62.300 0.243 0.000 0.844 225 V CB 1.904 33.816 31.823 0.148 0.000 1.011 225 V HN 0.353 nan 8.190 nan 0.000 0.429 226 P HA 0.325 nan 4.420 nan 0.000 0.276 226 P C -0.592 176.785 177.300 0.129 0.000 1.230 226 P CA -0.050 63.166 63.100 0.193 0.000 0.776 226 P CB 1.279 32.997 31.700 0.029 0.000 0.888 227 L N 2.900 124.192 121.223 0.114 0.000 2.365 227 L HA 0.652 4.992 4.340 0.000 0.000 0.267 227 L C 0.896 177.754 176.870 -0.020 0.000 1.033 227 L CA -0.979 53.893 54.840 0.054 0.000 0.802 227 L CB 1.119 43.228 42.059 0.083 0.000 1.267 227 L HN 0.355 nan 8.230 nan 0.000 0.457 228 R N 0.424 120.887 120.500 -0.063 0.000 2.531 228 R HA 0.430 4.770 4.340 0.000 0.000 0.293 228 R C -1.862 174.341 176.300 -0.162 0.000 1.124 228 R CA -0.437 55.599 56.100 -0.107 0.000 0.945 228 R CB 1.872 32.102 30.300 -0.117 0.000 1.195 228 R HN 0.415 nan 8.270 nan 0.000 0.433 229 V N 6.331 126.172 119.914 -0.122 0.000 2.389 229 V HA 0.402 4.522 4.120 0.000 0.000 0.264 229 V C 0.237 176.249 176.094 -0.136 0.000 1.049 229 V CA -0.011 62.215 62.300 -0.122 0.000 0.932 229 V CB 0.552 32.345 31.823 -0.050 0.000 1.011 229 V HN 0.768 nan 8.190 nan 0.000 0.475 230 R N 2.744 123.114 120.500 -0.217 0.000 2.795 230 R HA 0.752 5.092 4.340 0.000 0.000 0.268 230 R C -0.821 175.441 176.300 -0.063 0.000 1.041 230 R CA -0.749 55.257 56.100 -0.156 0.000 0.927 230 R CB 1.735 31.903 30.300 -0.220 0.000 1.235 230 R HN 0.432 nan 8.270 nan 0.000 0.463 231 S N -0.397 115.366 115.700 0.107 0.000 2.525 231 S HA 0.169 4.639 4.470 0.000 0.000 0.290 231 S C 0.689 175.529 174.600 0.401 0.000 1.152 231 S CA -0.293 58.063 58.200 0.259 0.000 1.072 231 S CB 1.320 64.672 63.200 0.254 0.000 1.027 231 S HN 0.681 nan 8.310 nan 0.000 0.500 232 S N 3.662 119.592 115.700 0.384 0.000 2.562 232 S HA 0.075 4.545 4.470 0.000 0.000 0.221 232 S C 0.877 175.435 174.600 -0.070 0.000 0.975 232 S CA 0.122 58.411 58.200 0.149 0.000 0.918 232 S CB -0.507 62.716 63.200 0.038 0.000 0.772 232 S HN 0.821 nan 8.310 nan 0.000 0.531 233 Y N 2.056 122.439 120.300 0.139 0.000 2.436 233 Y HA 0.349 4.899 4.550 0.000 0.000 0.288 233 Y C 1.679 177.628 175.900 0.082 0.000 1.112 233 Y CA 0.068 58.223 58.100 0.090 0.000 1.220 233 Y CB -0.100 38.406 38.460 0.077 0.000 1.073 233 Y HN 0.205 nan 8.280 nan 0.000 0.552 234 S N -0.038 115.810 115.700 0.247 0.000 2.738 234 S HA 0.117 4.587 4.470 0.000 0.000 0.284 234 S C 0.325 175.008 174.600 0.138 0.000 1.146 234 S CA -0.613 57.687 58.200 0.166 0.000 0.997 234 S CB 0.821 64.109 63.200 0.148 0.000 1.081 234 S HN 0.191 nan 8.310 nan 0.000 0.553 235 N N 0.738 119.502 118.700 0.106 0.000 2.204 235 N HA 0.123 4.863 4.740 0.000 0.000 0.219 235 N C -0.781 174.777 175.510 0.080 0.000 1.151 235 N CA -0.065 53.041 53.050 0.093 0.000 0.867 235 N CB 0.267 38.795 38.487 0.068 0.000 1.043 235 N HN 0.525 nan 8.380 nan 0.000 0.516 236 D N 0.515 120.964 120.400 0.081 0.000 2.424 236 D HA 0.031 4.671 4.640 0.000 0.000 0.244 236 D C -1.351 174.975 176.300 0.043 0.000 1.134 236 D CA -1.267 52.767 54.000 0.056 0.000 0.881 236 D CB 1.618 42.452 40.800 0.057 0.000 1.191 236 D HN 0.167 nan 8.370 nan 0.000 0.445 237 P HA 0.022 nan 4.420 nan 0.000 0.223 237 P C 0.877 178.158 177.300 -0.033 0.000 1.151 237 P CA 0.806 63.906 63.100 -0.001 0.000 0.787 237 P CB 0.261 31.956 31.700 -0.008 0.000 0.788 238 G N -0.588 108.190 108.800 -0.036 0.000 2.553 238 G HA2 -0.176 3.785 3.960 0.000 0.000 0.242 238 G HA3 -0.176 3.785 3.960 0.000 0.000 0.242 238 G C -0.576 174.273 174.900 -0.086 0.000 1.277 238 G CA -0.043 45.021 45.100 -0.060 0.000 0.910 238 G HN 0.329 nan 8.290 nan 0.000 0.576 239 T N 0.368 114.866 114.554 -0.093 0.000 2.895 239 T HA 0.605 4.955 4.350 0.000 0.000 0.283 239 T C -0.352 174.296 174.700 -0.086 0.000 1.014 239 T CA -0.121 61.922 62.100 -0.096 0.000 1.037 239 T CB 1.798 70.608 68.868 -0.096 0.000 1.006 239 T HN 0.928 nan 8.240 nan 0.000 0.468 240 L N 2.987 124.159 121.223 -0.086 0.000 2.322 240 L HA 0.652 4.992 4.340 0.000 0.000 0.281 240 L C -1.372 175.436 176.870 -0.105 0.000 1.014 240 L CA -0.580 54.206 54.840 -0.089 0.000 0.815 240 L CB 1.018 43.023 42.059 -0.089 0.000 1.247 240 L HN 0.515 nan 8.230 nan 0.000 0.421 241 I N 5.634 126.139 120.570 -0.108 0.000 2.388 241 I HA 0.545 4.715 4.170 0.000 0.000 0.281 241 I C 0.543 176.446 176.117 -0.358 0.000 1.046 241 I CA 0.260 61.463 61.300 -0.161 0.000 1.187 241 I CB 0.836 38.821 38.000 -0.025 0.000 1.351 241 I HN 0.775 nan 8.210 nan 0.000 0.472 242 A N 4.323 126.865 122.820 -0.463 0.000 3.623 242 A HA 0.885 5.205 4.320 0.000 0.000 0.157 242 A C 1.026 178.029 177.584 -0.968 0.000 1.850 242 A CA 0.174 51.900 52.037 -0.518 0.000 1.186 242 A CB -0.918 17.919 19.000 -0.271 0.000 1.824 242 A HN 0.548 nan 8.150 nan 0.000 0.710 243 G N -0.925 107.569 108.800 -0.508 0.000 2.570 243 G HA2 0.410 4.370 3.960 0.000 0.000 0.276 243 G HA3 0.410 4.370 3.960 0.000 0.000 0.276 243 G C 0.350 175.120 174.900 -0.218 0.000 1.346 243 G CA 0.533 45.441 45.100 -0.321 0.000 1.034 243 G HN 0.767 nan 8.290 nan 0.000 0.512 244 S N -1.168 114.569 115.700 0.063 0.000 2.592 244 S HA 0.167 4.637 4.470 0.000 0.000 0.271 244 S C 1.760 176.379 174.600 0.031 0.000 1.326 244 S CA 0.060 58.337 58.200 0.128 0.000 1.024 244 S CB 0.574 63.861 63.200 0.144 0.000 0.921 244 S HN 0.539 nan 8.310 nan 0.000 0.527 245 M N 2.401 122.022 119.600 0.034 0.000 2.476 245 M HA 0.079 4.559 4.480 0.000 0.000 0.262 245 M C 1.427 177.728 176.300 0.003 0.000 1.079 245 M CA 1.435 56.738 55.300 0.005 0.000 1.104 245 M CB -0.575 32.028 32.600 0.005 0.000 1.409 245 M HN 0.712 nan 8.290 nan 0.000 0.467 246 E N 1.286 121.494 120.200 0.013 0.000 2.152 246 E HA -0.172 4.178 4.350 0.000 0.000 0.192 246 E C 0.893 177.495 176.600 0.004 0.000 0.983 246 E CA 2.026 58.430 56.400 0.007 0.000 0.818 246 E CB -0.678 29.028 29.700 0.010 0.000 0.758 246 E HN 0.621 nan 8.360 nan 0.000 0.467 247 D N -0.075 120.329 120.400 0.006 0.000 2.312 247 D HA 0.024 4.664 4.640 0.000 0.000 0.211 247 D C 0.001 176.295 176.300 -0.009 0.000 0.964 247 D CA 0.362 54.362 54.000 0.000 0.000 0.877 247 D CB 0.015 40.817 40.800 0.003 0.000 0.924 247 D HN 0.227 nan 8.370 nan 0.000 0.515 248 I N 1.218 121.780 120.570 -0.014 0.000 2.556 248 I HA 0.131 4.301 4.170 0.000 0.000 0.284 248 I C -2.150 173.959 176.117 -0.013 0.000 1.114 248 I CA -2.388 58.900 61.300 -0.019 0.000 1.418 248 I CB 0.514 38.499 38.000 -0.025 0.000 1.394 248 I HN -0.187 nan 8.210 nan 0.000 0.552 249 P HA 0.102 nan 4.420 nan 0.000 0.269 249 P C 0.779 178.074 177.300 -0.008 0.000 1.209 249 P CA -0.047 63.048 63.100 -0.009 0.000 0.776 249 P CB 0.513 32.208 31.700 -0.009 0.000 0.876 250 V N 2.073 121.983 119.914 -0.006 0.000 2.392 250 V HA -0.315 3.805 4.120 0.000 0.000 0.249 250 V C 2.279 178.371 176.094 -0.004 0.000 1.059 250 V CA 2.991 65.287 62.300 -0.005 0.000 1.051 250 V CB -1.950 29.870 31.823 -0.004 0.000 0.658 250 V HN 0.556 nan 8.190 nan 0.000 0.455 251 E N 0.170 120.367 120.200 -0.004 0.000 2.076 251 E HA -0.042 4.308 4.350 0.000 0.000 0.190 251 E C 2.109 178.707 176.600 -0.004 0.000 0.979 251 E CA 1.949 58.348 56.400 -0.002 0.000 0.807 251 E CB -0.944 28.755 29.700 -0.002 0.000 0.761 251 E HN 1.013 nan 8.360 nan 0.000 0.454 252 E N 0.246 120.441 120.200 -0.007 0.000 2.347 252 E HA 0.470 4.820 4.350 0.000 0.000 0.196 252 E C 1.524 178.117 176.600 -0.012 0.000 1.008 252 E CA 0.577 56.971 56.400 -0.010 0.000 0.852 252 E CB -0.680 29.013 29.700 -0.012 0.000 0.783 252 E HN 0.949 nan 8.360 nan 0.000 0.505 253 A N -0.215 122.598 122.820 -0.012 0.000 2.425 253 A HA 0.538 4.858 4.320 0.000 0.000 0.242 253 A C 0.366 177.942 177.584 -0.013 0.000 1.077 253 A CA 0.356 52.384 52.037 -0.016 0.000 0.781 253 A CB 0.699 19.689 19.000 -0.016 0.000 1.020 253 A HN 0.618 nan 8.150 nan 0.000 0.494 254 V N 0.759 120.662 119.914 -0.019 0.000 3.156 254 V HA 0.449 4.569 4.120 0.000 0.000 0.310 254 V C -0.850 175.227 176.094 -0.029 0.000 1.234 254 V CA -0.902 61.388 62.300 -0.016 0.000 1.065 254 V CB 1.596 33.410 31.823 -0.015 0.000 1.088 254 V HN 0.725 nan 8.190 nan 0.000 0.451 255 L N 0.706 121.908 121.223 -0.034 0.000 2.326 255 L HA 0.524 4.864 4.340 0.000 0.000 0.278 255 L C 1.168 178.009 176.870 -0.049 0.000 1.092 255 L CA 0.696 55.497 54.840 -0.065 0.000 0.810 255 L CB 1.020 43.009 42.059 -0.115 0.000 1.153 255 L HN 0.840 nan 8.230 nan 0.000 0.439 256 T N 0.255 114.782 114.554 -0.045 0.000 2.988 256 T HA 0.460 4.810 4.350 0.000 0.000 0.240 256 T C 0.604 175.305 174.700 0.001 0.000 1.014 256 T CA 0.567 62.653 62.100 -0.023 0.000 1.155 256 T CB 0.319 69.174 68.868 -0.021 0.000 0.872 256 T HN 0.758 nan 8.240 nan 0.000 0.440 257 G N 0.002 108.807 108.800 0.008 0.000 2.451 257 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 257 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 257 G C -2.088 172.849 174.900 0.062 0.000 1.427 257 G CA -0.655 44.481 45.100 0.060 0.000 0.792 257 G HN 0.126 nan 8.290 nan 0.000 0.498 258 V N 0.156 120.137 119.914 0.112 0.000 2.547 258 V HA 0.811 4.931 4.120 0.000 0.000 0.299 258 V C 0.472 176.610 176.094 0.074 0.000 1.040 258 V CA -0.019 62.338 62.300 0.095 0.000 0.913 258 V CB 1.342 33.240 31.823 0.124 0.000 0.992 258 V HN 1.452 nan 8.190 nan 0.000 0.449 259 A N 3.060 125.918 122.820 0.063 0.000 2.374 259 A HA 0.935 5.255 4.320 0.000 0.000 0.317 259 A C -0.159 177.450 177.584 0.041 0.000 1.094 259 A CA -0.432 51.633 52.037 0.047 0.000 0.765 259 A CB 1.859 20.884 19.000 0.042 0.000 1.268 259 A HN 0.924 nan 8.150 nan 0.000 0.438 260 T N -1.162 113.407 114.554 0.026 0.000 2.893 260 T HA 0.687 5.037 4.350 0.000 0.000 0.291 260 T C -1.573 173.136 174.700 0.014 0.000 1.028 260 T CA -0.549 61.562 62.100 0.019 0.000 0.995 260 T CB 1.918 70.790 68.868 0.007 0.000 1.051 260 T HN 0.518 nan 8.240 nan 0.000 0.470 261 D N 1.149 121.557 120.400 0.013 0.000 2.478 261 D HA 0.232 4.872 4.640 0.000 0.000 0.240 261 D C 0.242 176.544 176.300 0.003 0.000 1.364 261 D CA -0.676 53.330 54.000 0.009 0.000 0.987 261 D CB 1.455 42.262 40.800 0.012 0.000 1.328 261 D HN 0.792 nan 8.370 nan 0.000 0.584 262 K N 1.214 121.614 120.400 -0.001 0.000 2.440 262 K HA 0.136 4.456 4.320 0.000 0.000 0.206 262 K C 0.354 176.950 176.600 -0.006 0.000 1.025 262 K CA -0.238 56.045 56.287 -0.007 0.000 1.135 262 K CB 0.206 32.701 32.500 -0.008 0.000 0.856 262 K HN 0.111 nan 8.250 nan 0.000 0.502 263 S N 0.060 115.760 115.700 -0.000 0.000 2.583 263 S HA 0.195 4.665 4.470 0.000 0.000 0.239 263 S C -0.566 174.039 174.600 0.009 0.000 0.966 263 S CA -0.701 57.502 58.200 0.006 0.000 0.973 263 S CB -0.137 63.070 63.200 0.011 0.000 0.794 263 S HN 0.351 nan 8.310 nan 0.000 0.463 264 E N 0.227 120.425 120.200 -0.004 0.000 2.367 264 E HA 0.689 5.039 4.350 0.000 0.000 0.273 264 E C -1.132 175.442 176.600 -0.043 0.000 0.903 264 E CA -1.039 55.358 56.400 -0.004 0.000 0.764 264 E CB 2.297 31.999 29.700 0.004 0.000 1.252 264 E HN 0.306 nan 8.360 nan 0.000 0.446 265 A N 1.799 124.589 122.820 -0.051 0.000 2.294 265 A HA 0.573 4.893 4.320 0.000 0.000 0.330 265 A C -0.630 176.844 177.584 -0.183 0.000 1.133 265 A CA -0.597 51.348 52.037 -0.154 0.000 0.836 265 A CB 1.057 19.975 19.000 -0.136 0.000 1.190 265 A HN 0.508 nan 8.150 nan 0.000 0.492 266 K N 1.501 121.728 120.400 -0.288 0.000 2.450 266 K HA 0.606 4.926 4.320 0.000 0.000 0.257 266 K C -1.905 174.463 176.600 -0.386 0.000 0.953 266 K CA -0.348 55.759 56.287 -0.300 0.000 0.844 266 K CB 1.522 33.893 32.500 -0.215 0.000 1.103 266 K HN 0.391 nan 8.250 nan 0.000 0.429 267 V N 3.243 122.793 119.914 -0.606 0.000 2.555 267 V HA 0.436 4.556 4.120 0.000 0.000 0.302 267 V C -0.678 175.085 176.094 -0.552 0.000 1.038 267 V CA -0.576 61.366 62.300 -0.596 0.000 0.887 267 V CB 2.097 33.416 31.823 -0.839 0.000 0.991 267 V HN 0.902 nan 8.190 nan 0.000 0.434 268 T N 3.729 118.123 114.554 -0.266 0.000 2.881 268 T HA 0.439 4.790 4.350 0.000 0.000 0.291 268 T C -0.552 174.062 174.700 -0.143 0.000 0.990 268 T CA -0.380 61.617 62.100 -0.172 0.000 0.976 268 T CB 1.578 70.375 68.868 -0.118 0.000 0.970 268 T HN 0.309 nan 8.240 nan 0.000 0.438 269 V N 5.299 125.101 119.914 -0.187 0.000 2.385 269 V HA 0.363 4.483 4.120 0.000 0.000 0.269 269 V C 0.162 176.140 176.094 -0.193 0.000 1.043 269 V CA -0.638 61.471 62.300 -0.319 0.000 0.906 269 V CB 0.561 31.979 31.823 -0.675 0.000 0.995 269 V HN 0.724 nan 8.190 nan 0.000 0.467 270 L N 3.929 125.098 121.223 -0.089 0.000 2.334 270 L HA 0.632 4.973 4.340 0.000 0.000 0.277 270 L C 1.186 178.094 176.870 0.063 0.000 1.075 270 L CA -0.095 54.742 54.840 -0.005 0.000 0.804 270 L CB 1.292 43.365 42.059 0.022 0.000 1.174 270 L HN 0.900 nan 8.230 nan 0.000 0.438 271 G N 3.646 112.483 108.800 0.062 0.000 2.324 271 G HA2 -0.257 3.704 3.960 0.000 0.000 0.292 271 G HA3 -0.257 3.704 3.960 0.000 0.000 0.292 271 G C -0.265 174.724 174.900 0.149 0.000 1.079 271 G CA -0.308 44.849 45.100 0.095 0.000 1.026 271 G HN 0.464 nan 8.290 nan 0.000 0.506 272 I N 1.134 121.777 120.570 0.122 0.000 2.325 272 I HA 0.205 4.375 4.170 0.000 0.000 0.291 272 I C 1.048 177.235 176.117 0.116 0.000 1.019 272 I CA -0.429 60.970 61.300 0.166 0.000 1.302 272 I CB 1.324 39.384 38.000 0.099 0.000 1.401 272 I HN 0.154 nan 8.210 nan 0.000 0.485 273 S N 4.233 120.005 115.700 0.120 0.000 2.546 273 S HA -0.062 4.408 4.470 0.000 0.000 0.290 273 S C 0.243 174.887 174.600 0.072 0.000 1.290 273 S CA -0.120 58.128 58.200 0.080 0.000 1.069 273 S CB 0.190 63.431 63.200 0.067 0.000 0.846 273 S HN 0.515 nan 8.310 nan 0.000 0.495 274 D N 2.722 123.155 120.400 0.054 0.000 2.558 274 D HA 0.401 5.041 4.640 0.000 0.000 0.221 274 D C 0.163 176.488 176.300 0.042 0.000 1.143 274 D CA -0.021 54.008 54.000 0.047 0.000 1.010 274 D CB -0.477 40.345 40.800 0.037 0.000 1.068 274 D HN 0.565 nan 8.370 nan 0.000 0.511 275 K N 1.789 122.217 120.400 0.048 0.000 2.350 275 K HA 0.742 5.063 4.320 0.000 0.000 0.241 275 K C -2.758 173.868 176.600 0.044 0.000 0.994 275 K CA -1.578 54.733 56.287 0.040 0.000 0.839 275 K CB -0.186 32.336 32.500 0.037 0.000 1.244 275 K HN 0.133 nan 8.250 nan 0.000 0.443 276 P HA 0.327 nan 4.420 nan 0.000 0.268 276 P C 0.914 178.241 177.300 0.044 0.000 1.204 276 P CA 1.650 64.772 63.100 0.037 0.000 0.768 276 P CB 0.956 32.672 31.700 0.027 0.000 0.842 277 G N 2.056 110.887 108.800 0.053 0.000 2.234 277 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 277 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 277 G C 1.126 176.077 174.900 0.084 0.000 0.997 277 G CA -0.150 44.986 45.100 0.060 0.000 0.623 277 G HN 0.498 nan 8.290 nan 0.000 0.514 278 E N 0.468 120.725 120.200 0.094 0.000 2.208 278 E HA 0.126 4.476 4.350 0.000 0.000 0.193 278 E C 2.783 179.464 176.600 0.135 0.000 0.988 278 E CA 1.240 57.720 56.400 0.134 0.000 0.828 278 E CB -0.333 29.447 29.700 0.134 0.000 0.763 278 E HN 0.807 nan 8.360 nan 0.000 0.478 279 A N 1.187 124.079 122.820 0.120 0.000 2.014 279 A HA 0.024 4.344 4.320 0.000 0.000 0.218 279 A C 2.355 180.062 177.584 0.204 0.000 1.163 279 A CA 1.456 53.592 52.037 0.165 0.000 0.652 279 A CB -0.279 18.831 19.000 0.182 0.000 0.808 279 A HN 0.237 nan 8.150 nan 0.000 0.449 280 A N 0.011 122.917 122.820 0.145 0.000 1.930 280 A HA -0.109 4.212 4.320 0.000 0.000 0.217 280 A C 2.092 179.745 177.584 0.114 0.000 1.175 280 A CA 1.571 53.685 52.037 0.128 0.000 0.627 280 A CB -0.327 18.724 19.000 0.085 0.000 0.815 280 A HN 0.349 nan 8.150 nan 0.000 0.443 281 K N -0.119 120.354 120.400 0.122 0.000 2.020 281 K HA -0.130 4.190 4.320 0.000 0.000 0.212 281 K C 2.043 178.723 176.600 0.133 0.000 1.050 281 K CA 1.585 57.964 56.287 0.152 0.000 0.929 281 K CB -0.930 31.721 32.500 0.251 0.000 0.714 281 K HN 0.364 nan 8.250 nan 0.000 0.443 282 V N 0.540 120.460 119.914 0.009 0.000 2.237 282 V HA -0.211 3.909 4.120 0.000 0.000 0.245 282 V C 2.177 178.043 176.094 -0.380 0.000 1.046 282 V CA 1.804 63.913 62.300 -0.319 0.000 1.007 282 V CB -0.545 30.793 31.823 -0.809 0.000 0.638 282 V HN 0.139 nan 8.190 nan 0.000 0.445 283 F N -0.364 119.533 119.950 -0.089 0.000 2.615 283 F HA 0.064 4.591 4.527 0.000 0.000 0.297 283 F C 2.409 178.161 175.800 -0.081 0.000 1.124 283 F CA 0.635 58.553 58.000 -0.135 0.000 1.451 283 F CB -0.179 38.737 39.000 -0.140 0.000 1.103 283 F HN 0.017 nan 8.300 nan 0.000 0.569 284 R N 1.530 122.089 120.500 0.098 0.000 2.062 284 R HA -0.002 4.338 4.340 0.000 0.000 0.229 284 R C 2.190 178.510 176.300 0.032 0.000 1.128 284 R CA 1.590 57.726 56.100 0.059 0.000 0.960 284 R CB -1.094 29.239 30.300 0.055 0.000 0.855 284 R HN 0.127 nan 8.270 nan 0.000 0.432 285 A N 1.074 123.908 122.820 0.024 0.000 1.892 285 A HA -0.156 4.164 4.320 0.000 0.000 0.218 285 A C 2.001 179.582 177.584 -0.006 0.000 1.188 285 A CA 1.692 53.740 52.037 0.018 0.000 0.631 285 A CB -0.695 18.331 19.000 0.044 0.000 0.822 285 A HN 0.308 nan 8.150 nan 0.000 0.447 286 L N -0.927 120.267 121.223 -0.048 0.000 2.093 286 L HA -0.078 4.262 4.340 0.000 0.000 0.208 286 L C 3.019 179.882 176.870 -0.012 0.000 1.085 286 L CA 1.898 56.703 54.840 -0.059 0.000 0.755 286 L CB -1.790 40.169 42.059 -0.167 0.000 0.904 286 L HN 0.458 nan 8.230 nan 0.000 0.435 287 A N -0.216 122.610 122.820 0.011 0.000 1.902 287 A HA -0.210 4.110 4.320 0.000 0.000 0.217 287 A C 1.962 179.552 177.584 0.010 0.000 1.181 287 A CA 1.805 53.850 52.037 0.015 0.000 0.623 287 A CB -0.540 18.474 19.000 0.024 0.000 0.818 287 A HN 0.363 nan 8.150 nan 0.000 0.443 288 D N 0.078 120.485 120.400 0.012 0.000 2.178 288 D HA -0.035 4.605 4.640 0.000 0.000 0.201 288 D C 1.852 178.158 176.300 0.010 0.000 0.980 288 D CA 1.463 55.470 54.000 0.011 0.000 0.842 288 D CB -0.287 40.520 40.800 0.013 0.000 0.948 288 D HN 0.454 nan 8.370 nan 0.000 0.472 289 A N -0.158 122.668 122.820 0.010 0.000 2.251 289 A HA 0.347 4.667 4.320 0.000 0.000 0.209 289 A C 1.151 178.744 177.584 0.015 0.000 1.187 289 A CA 1.400 53.444 52.037 0.013 0.000 0.823 289 A CB -0.598 18.412 19.000 0.016 0.000 0.846 289 A HN 0.217 nan 8.150 nan 0.000 0.486 290 E N -1.393 118.814 120.200 0.012 0.000 2.637 290 E HA -0.215 4.135 4.350 0.000 0.000 0.265 290 E C -0.124 176.489 176.600 0.021 0.000 1.073 290 E CA 1.131 57.539 56.400 0.014 0.000 0.778 290 E CB -3.003 26.704 29.700 0.013 0.000 1.362 290 E HN 0.633 nan 8.360 nan 0.000 0.413 291 I N 1.764 122.348 120.570 0.024 0.000 2.379 291 I HA 0.185 4.355 4.170 0.000 0.000 0.290 291 I C 0.880 177.020 176.117 0.038 0.000 1.063 291 I CA -0.428 60.898 61.300 0.042 0.000 1.351 291 I CB 0.828 38.857 38.000 0.049 0.000 1.410 291 I HN 0.417 nan 8.210 nan 0.000 0.505 292 N N 6.884 125.615 118.700 0.051 0.000 2.492 292 N HA 0.284 5.024 4.740 0.000 0.000 0.262 292 N C -0.672 174.880 175.510 0.070 0.000 1.202 292 N CA -0.130 52.947 53.050 0.045 0.000 0.926 292 N CB 0.777 39.290 38.487 0.044 0.000 1.078 292 N HN 0.425 nan 8.380 nan 0.000 0.454 293 I N 1.353 121.948 120.570 0.042 0.000 2.382 293 I HA 0.072 4.242 4.170 0.000 0.000 0.285 293 I C 0.636 176.781 176.117 0.047 0.000 1.007 293 I CA -0.403 60.936 61.300 0.064 0.000 1.142 293 I CB 1.692 39.684 38.000 -0.014 0.000 1.289 293 I HN 0.591 nan 8.210 nan 0.000 0.453 294 D N 6.162 126.613 120.400 0.086 0.000 2.106 294 D HA 0.038 4.678 4.640 0.000 0.000 0.203 294 D C 0.348 176.667 176.300 0.031 0.000 0.977 294 D CA 1.541 55.570 54.000 0.050 0.000 0.844 294 D CB 0.396 41.230 40.800 0.056 0.000 1.002 294 D HN 0.531 nan 8.370 nan 0.000 0.461 295 M N -1.680 117.959 119.600 0.065 0.000 2.622 295 M HA 0.573 5.053 4.480 0.000 0.000 0.276 295 M C -1.776 174.581 176.300 0.095 0.000 1.265 295 M CA -1.024 54.299 55.300 0.038 0.000 0.850 295 M CB 2.931 35.544 32.600 0.022 0.000 1.720 295 M HN -0.299 nan 8.290 nan 0.000 0.465 296 V N 1.865 121.805 119.914 0.043 0.000 2.709 296 V HA 0.744 4.864 4.120 0.000 0.000 0.308 296 V C -1.470 174.659 176.094 0.059 0.000 1.062 296 V CA -0.597 61.763 62.300 0.100 0.000 0.901 296 V CB 2.033 33.836 31.823 -0.033 0.000 1.003 296 V HN 0.821 nan 8.190 nan 0.000 0.425 297 L N 3.623 124.900 121.223 0.090 0.000 2.386 297 L HA 0.711 5.051 4.340 0.000 0.000 0.271 297 L C -0.682 176.223 176.870 0.058 0.000 0.993 297 L CA 0.157 55.025 54.840 0.047 0.000 0.819 297 L CB 1.941 44.014 42.059 0.023 0.000 1.294 297 L HN 0.818 nan 8.230 nan 0.000 0.414 298 Q N 3.590 123.413 119.800 0.038 0.000 2.271 298 Q HA 0.392 4.732 4.340 0.000 0.000 0.268 298 Q C -1.610 174.401 176.000 0.018 0.000 1.021 298 Q CA -0.659 55.165 55.803 0.035 0.000 0.802 298 Q CB 1.736 30.504 28.738 0.050 0.000 1.282 298 Q HN 0.709 nan 8.270 nan 0.000 0.431 299 N N 0.991 119.699 118.700 0.013 0.000 2.530 299 N HA 0.403 5.143 4.740 0.000 0.000 0.283 299 N C -0.429 175.087 175.510 0.011 0.000 1.238 299 N CA -0.244 52.811 53.050 0.008 0.000 0.971 299 N CB 1.361 39.850 38.487 0.003 0.000 1.195 299 N HN 0.475 nan 8.380 nan 0.000 0.583 300 V N -0.568 119.351 119.914 0.008 0.000 3.032 300 V HA 0.194 4.314 4.120 0.000 0.000 0.307 300 V C 0.475 176.577 176.094 0.013 0.000 1.097 300 V CA -0.572 61.734 62.300 0.010 0.000 1.191 300 V CB -0.280 31.547 31.823 0.007 0.000 0.964 300 V HN 0.547 nan 8.190 nan 0.000 0.494 301 S N 2.611 118.320 115.700 0.016 0.000 2.576 301 S HA 0.250 4.720 4.470 0.000 0.000 0.272 301 S C 0.625 175.235 174.600 0.016 0.000 1.352 301 S CA 0.048 58.259 58.200 0.019 0.000 1.021 301 S CB 0.496 63.708 63.200 0.020 0.000 0.887 301 S HN 1.483 nan 8.310 nan 0.000 0.542 302 S N 1.221 116.932 115.700 0.018 0.000 2.533 302 S HA 0.091 4.561 4.470 0.000 0.000 0.282 302 S C 1.597 176.205 174.600 0.014 0.000 1.304 302 S CA -0.447 57.762 58.200 0.016 0.000 1.063 302 S CB 0.392 63.603 63.200 0.018 0.000 0.881 302 S HN 0.734 nan 8.310 nan 0.000 0.493 303 V N 0.368 120.289 119.914 0.012 0.000 2.317 303 V HA -0.206 3.914 4.120 0.000 0.000 0.251 303 V C 2.028 178.128 176.094 0.011 0.000 1.065 303 V CA 2.195 64.502 62.300 0.010 0.000 1.049 303 V CB -1.238 30.590 31.823 0.009 0.000 0.651 303 V HN 0.803 nan 8.190 nan 0.000 0.450 304 E N 0.383 120.590 120.200 0.012 0.000 2.110 304 E HA 0.022 4.372 4.350 0.000 0.000 0.193 304 E C 1.900 178.508 176.600 0.014 0.000 0.950 304 E CA 0.985 57.392 56.400 0.012 0.000 0.840 304 E CB -0.309 29.398 29.700 0.011 0.000 0.809 304 E HN 0.740 nan 8.360 nan 0.000 0.465 305 D N -0.423 119.987 120.400 0.017 0.000 2.269 305 D HA 0.007 4.647 4.640 0.000 0.000 0.208 305 D C 1.062 177.376 176.300 0.023 0.000 0.963 305 D CA 1.109 55.121 54.000 0.020 0.000 0.864 305 D CB -0.126 40.689 40.800 0.024 0.000 0.936 305 D HN 0.321 nan 8.370 nan 0.000 0.505 306 G N 1.312 110.126 108.800 0.022 0.000 2.179 306 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 306 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 306 G C 0.425 175.344 174.900 0.033 0.000 1.010 306 G CA 0.947 46.062 45.100 0.025 0.000 0.736 306 G HN 0.600 nan 8.290 nan 0.000 0.513 307 T N -2.912 111.662 114.554 0.035 0.000 2.912 307 T HA 0.795 5.145 4.350 0.000 0.000 0.288 307 T C -0.310 174.412 174.700 0.037 0.000 1.030 307 T CA 0.168 62.294 62.100 0.044 0.000 1.020 307 T CB 3.089 71.988 68.868 0.052 0.000 1.056 307 T HN 0.703 nan 8.240 nan 0.000 0.480 308 T N 0.182 114.759 114.554 0.039 0.000 2.838 308 T HA 0.520 4.870 4.350 0.000 0.000 0.292 308 T C -1.806 172.906 174.700 0.020 0.000 1.113 308 T CA -0.704 61.413 62.100 0.027 0.000 1.008 308 T CB 1.586 70.470 68.868 0.027 0.000 1.259 308 T HN 0.718 nan 8.240 nan 0.000 0.520 309 D N 1.741 122.145 120.400 0.008 0.000 2.192 309 D HA 0.496 5.136 4.640 0.000 0.000 0.246 309 D C -0.457 175.839 176.300 -0.007 0.000 1.042 309 D CA -0.176 53.818 54.000 -0.011 0.000 0.847 309 D CB 1.599 42.391 40.800 -0.013 0.000 1.186 309 D HN 0.421 nan 8.370 nan 0.000 0.461 310 I N 1.297 121.850 120.570 -0.028 0.000 2.378 310 I HA 0.192 4.362 4.170 0.000 0.000 0.291 310 I C 0.122 176.259 176.117 0.033 0.000 0.992 310 I CA -0.323 60.993 61.300 0.026 0.000 1.154 310 I CB 1.788 39.807 38.000 0.032 0.000 1.315 310 I HN 0.029 nan 8.210 nan 0.000 0.448 311 T N 6.540 121.136 114.554 0.069 0.000 2.855 311 T HA 0.687 5.037 4.350 0.000 0.000 0.281 311 T C -0.647 174.162 174.700 0.182 0.000 1.007 311 T CA -0.340 61.776 62.100 0.027 0.000 1.009 311 T CB 1.186 70.034 68.868 -0.033 0.000 0.983 311 T HN 0.410 nan 8.240 nan 0.000 0.455 312 F N -0.540 119.441 119.950 0.051 0.000 2.643 312 F HA 0.824 5.351 4.527 0.000 0.000 0.314 312 F C -0.398 175.431 175.800 0.048 0.000 1.096 312 F CA -1.193 56.862 58.000 0.092 0.000 0.953 312 F CB 1.112 40.247 39.000 0.224 0.000 1.345 312 F HN 0.518 nan 8.300 nan 0.000 0.468 313 T N -0.193 114.481 114.554 0.200 0.000 2.841 313 T HA 0.711 5.061 4.350 0.000 0.000 0.283 313 T C -0.480 174.374 174.700 0.258 0.000 1.000 313 T CA -0.649 61.502 62.100 0.085 0.000 0.977 313 T CB 0.817 69.702 68.868 0.029 0.000 0.979 313 T HN 1.298 nan 8.240 nan 0.000 0.446 314 C N 0.653 120.078 119.300 0.209 0.000 2.913 314 C HA 0.907 5.367 4.460 0.000 0.000 0.322 314 C C -2.857 172.206 174.990 0.121 0.000 1.292 314 C CA -2.726 56.424 59.018 0.220 0.000 1.649 314 C CB 0.968 28.904 27.740 0.327 0.000 2.139 314 C HN 0.616 nan 8.230 nan 0.000 0.475 315 P HA 0.182 nan 4.420 nan 0.000 0.267 315 P C 0.542 177.892 177.300 0.083 0.000 1.201 315 P CA 0.265 63.409 63.100 0.073 0.000 0.775 315 P CB 0.397 32.136 31.700 0.065 0.000 0.854 316 R N 1.053 121.591 120.500 0.063 0.000 2.152 316 R HA -0.100 4.240 4.340 0.000 0.000 0.232 316 R C 2.007 178.366 176.300 0.098 0.000 1.117 316 R CA 1.844 57.990 56.100 0.077 0.000 0.981 316 R CB -0.495 29.833 30.300 0.047 0.000 0.870 316 R HN 0.602 nan 8.270 nan 0.000 0.451 317 S N 0.033 115.778 115.700 0.074 0.000 2.515 317 S HA -0.045 4.425 4.470 0.000 0.000 0.231 317 S C 0.810 175.453 174.600 0.071 0.000 0.987 317 S CA 0.891 59.130 58.200 0.065 0.000 0.936 317 S CB 0.207 63.435 63.200 0.048 0.000 0.766 317 S HN 0.163 nan 8.310 nan 0.000 0.528 318 D N 1.012 121.467 120.400 0.093 0.000 2.379 318 D HA 0.250 4.890 4.640 0.000 0.000 0.208 318 D C 1.907 178.285 176.300 0.131 0.000 1.065 318 D CA 0.622 54.682 54.000 0.100 0.000 0.848 318 D CB -0.307 40.558 40.800 0.108 0.000 0.949 318 D HN 0.487 nan 8.370 nan 0.000 0.509 319 G N 1.042 109.949 108.800 0.178 0.000 2.418 319 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 319 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 319 G C 1.663 176.582 174.900 0.031 0.000 1.158 319 G CA 0.535 45.807 45.100 0.287 0.000 0.771 319 G HN 0.209 nan 8.290 nan 0.000 0.545 320 R N 0.024 120.500 120.500 -0.040 0.000 2.082 320 R HA -0.101 4.239 4.340 0.000 0.000 0.234 320 R C 2.613 178.850 176.300 -0.106 0.000 1.136 320 R CA 1.812 57.813 56.100 -0.164 0.000 0.935 320 R CB -0.253 30.003 30.300 -0.074 0.000 0.842 320 R HN 0.251 nan 8.270 nan 0.000 0.430 321 R N 0.288 120.773 120.500 -0.024 0.000 2.092 321 R HA -0.009 4.331 4.340 0.000 0.000 0.231 321 R C 2.026 178.337 176.300 0.020 0.000 1.119 321 R CA 1.711 57.810 56.100 -0.002 0.000 0.970 321 R CB -0.625 29.686 30.300 0.018 0.000 0.864 321 R HN 0.396 nan 8.270 nan 0.000 0.440 322 A N 0.353 123.209 122.820 0.061 0.000 1.892 322 A HA -0.212 4.108 4.320 0.000 0.000 0.218 322 A C 2.154 179.799 177.584 0.101 0.000 1.188 322 A CA 1.825 53.938 52.037 0.126 0.000 0.631 322 A CB -0.512 18.645 19.000 0.263 0.000 0.822 322 A HN 0.305 nan 8.150 nan 0.000 0.447 323 M N -0.626 118.987 119.600 0.021 0.000 2.086 323 M HA -0.167 4.313 4.480 0.000 0.000 0.261 323 M C 2.015 178.313 176.300 -0.004 0.000 1.067 323 M CA 1.796 57.083 55.300 -0.022 0.000 1.116 323 M CB -1.331 31.143 32.600 -0.210 0.000 1.348 323 M HN 0.567 nan 8.290 nan 0.000 0.407 324 E N 0.120 120.305 120.200 -0.026 0.000 2.049 324 E HA -0.220 4.130 4.350 0.000 0.000 0.198 324 E C 1.980 178.596 176.600 0.027 0.000 1.007 324 E CA 1.251 57.647 56.400 -0.007 0.000 0.809 324 E CB -0.115 29.576 29.700 -0.016 0.000 0.749 324 E HN 0.324 nan 8.360 nan 0.000 0.450 325 I N 0.934 121.526 120.570 0.037 0.000 2.127 325 I HA -0.273 3.897 4.170 0.000 0.000 0.241 325 I C 2.425 178.600 176.117 0.097 0.000 1.075 325 I CA 1.516 62.848 61.300 0.054 0.000 1.334 325 I CB -1.080 36.948 38.000 0.046 0.000 1.040 325 I HN 0.186 nan 8.210 nan 0.000 0.405 326 L N -0.234 121.064 121.223 0.124 0.000 2.109 326 L HA -0.139 4.201 4.340 0.000 0.000 0.207 326 L C 2.570 179.609 176.870 0.282 0.000 1.086 326 L CA 0.902 55.876 54.840 0.224 0.000 0.760 326 L CB -0.605 41.544 42.059 0.150 0.000 0.910 326 L HN 0.154 nan 8.230 nan 0.000 0.437 327 K N 0.846 121.345 120.400 0.165 0.000 2.097 327 K HA -0.165 4.155 4.320 0.000 0.000 0.206 327 K C 2.055 178.709 176.600 0.090 0.000 1.049 327 K CA 1.310 57.678 56.287 0.135 0.000 0.933 327 K CB -0.050 32.491 32.500 0.068 0.000 0.717 327 K HN 0.309 nan 8.250 nan 0.000 0.442 328 K N 0.479 120.917 120.400 0.064 0.000 2.097 328 K HA -0.074 4.246 4.320 0.000 0.000 0.206 328 K C 2.058 178.648 176.600 -0.016 0.000 1.049 328 K CA 1.019 57.318 56.287 0.020 0.000 0.933 328 K CB -0.083 32.427 32.500 0.016 0.000 0.717 328 K HN 0.076 nan 8.250 nan 0.000 0.442 329 L N 0.734 121.961 121.223 0.006 0.000 2.395 329 L HA -0.066 4.274 4.340 0.000 0.000 0.218 329 L C 2.537 179.163 176.870 -0.407 0.000 1.130 329 L CA 0.537 55.281 54.840 -0.160 0.000 0.826 329 L CB -0.219 41.795 42.059 -0.075 0.000 0.941 329 L HN 0.254 nan 8.230 nan 0.000 0.451 330 Q N 0.241 119.950 119.800 -0.150 0.000 2.230 330 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 330 Q C 2.107 178.008 176.000 -0.166 0.000 0.963 330 Q CA 1.094 56.785 55.803 -0.188 0.000 0.866 330 Q CB 0.281 29.111 28.738 0.155 0.000 0.931 330 Q HN 0.418 nan 8.270 nan 0.000 0.452 331 V N 0.799 120.645 119.914 -0.113 0.000 2.667 331 V HA -0.221 3.899 4.120 0.000 0.000 0.252 331 V C 2.186 178.203 176.094 -0.128 0.000 1.065 331 V CA 1.648 63.894 62.300 -0.091 0.000 1.083 331 V CB -0.518 31.271 31.823 -0.056 0.000 0.692 331 V HN 0.411 nan 8.190 nan 0.000 0.468 332 Q N 0.251 119.935 119.800 -0.193 0.000 2.364 332 Q HA -0.049 4.292 4.340 0.000 0.000 0.207 332 Q C 1.710 177.584 176.000 -0.210 0.000 0.970 332 Q CA 0.984 56.665 55.803 -0.203 0.000 0.888 332 Q CB -0.024 28.560 28.738 -0.257 0.000 0.951 332 Q HN 0.743 nan 8.270 nan 0.000 0.469 333 G N 0.123 108.779 108.800 -0.241 0.000 2.141 333 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 333 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 333 G C 0.386 175.144 174.900 -0.236 0.000 0.982 333 G CA 0.396 45.385 45.100 -0.186 0.000 0.662 333 G HN 0.483 nan 8.290 nan 0.000 0.527 334 N N -0.926 117.501 118.700 -0.455 0.000 2.188 334 N HA 0.046 4.786 4.740 0.000 0.000 0.184 334 N C 0.834 176.216 175.510 -0.213 0.000 1.018 334 N CA 1.825 54.578 53.050 -0.495 0.000 0.858 334 N CB -0.005 37.866 38.487 -1.026 0.000 0.989 334 N HN 0.804 nan 8.380 nan 0.000 0.426 335 W N -2.774 118.523 121.300 -0.006 0.000 3.074 335 W HA 0.367 5.027 4.660 0.000 0.000 0.332 335 W C 0.539 177.058 176.519 -0.001 0.000 1.253 335 W CA -0.829 56.514 57.345 -0.003 0.000 1.180 335 W CB 0.459 29.917 29.460 -0.004 0.000 1.445 335 W HN -0.461 nan 8.180 nan 0.000 0.573 336 T N 0.068 114.795 114.554 0.290 0.000 2.896 336 T HA 0.056 4.406 4.350 0.000 0.000 0.263 336 T C 0.004 174.802 174.700 0.164 0.000 1.050 336 T CA 1.622 63.819 62.100 0.161 0.000 1.140 336 T CB -0.388 68.543 68.868 0.106 0.000 0.877 336 T HN 0.460 nan 8.240 nan 0.000 0.457 337 N N -1.257 117.563 118.700 0.201 0.000 2.823 337 N HA 0.461 5.201 4.740 0.000 0.000 0.251 337 N C -2.245 173.338 175.510 0.122 0.000 1.392 337 N CA -0.728 52.409 53.050 0.146 0.000 0.864 337 N CB 2.122 40.656 38.487 0.078 0.000 1.481 337 N HN -0.123 nan 8.380 nan 0.000 0.508 338 V N 2.458 122.428 119.914 0.093 0.000 2.525 338 V HA 0.452 4.572 4.120 0.000 0.000 0.299 338 V C -0.314 175.802 176.094 0.037 0.000 1.034 338 V CA -0.636 61.686 62.300 0.037 0.000 0.863 338 V CB 1.374 33.240 31.823 0.072 0.000 0.999 338 V HN 0.476 nan 8.190 nan 0.000 0.423 339 L N 4.158 125.385 121.223 0.007 0.000 2.360 339 L HA 0.632 4.972 4.340 0.000 0.000 0.271 339 L C -0.990 175.920 176.870 0.065 0.000 1.057 339 L CA -0.785 54.070 54.840 0.024 0.000 0.803 339 L CB 1.414 43.464 42.059 -0.016 0.000 1.207 339 L HN 0.620 nan 8.230 nan 0.000 0.445 340 Y N 1.026 121.286 120.300 -0.067 0.000 2.442 340 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 340 Y C -1.305 174.555 175.900 -0.066 0.000 0.976 340 Y CA -1.055 56.999 58.100 -0.076 0.000 1.040 340 Y CB 1.846 40.279 38.460 -0.045 0.000 1.228 340 Y HN 0.497 nan 8.280 nan 0.000 0.451 341 D N 4.082 124.022 120.400 -0.767 0.000 2.470 341 D HA 0.173 4.814 4.640 0.000 0.000 0.233 341 D C -1.092 174.823 176.300 -0.642 0.000 1.372 341 D CA -0.408 53.275 54.000 -0.530 0.000 0.994 341 D CB 0.888 41.515 40.800 -0.288 0.000 1.377 341 D HN 0.703 nan 8.370 nan 0.000 0.586 342 D N 1.921 121.994 120.400 -0.545 0.000 2.424 342 D HA 0.043 4.683 4.640 0.000 0.000 0.220 342 D C 0.175 176.379 176.300 -0.160 0.000 1.150 342 D CA 0.029 53.820 54.000 -0.347 0.000 0.831 342 D CB 0.188 40.859 40.800 -0.216 0.000 0.981 342 D HN 0.367 nan 8.370 nan 0.000 0.500 343 Q N 0.483 120.195 119.800 -0.147 0.000 2.158 343 Q HA 0.269 4.610 4.340 0.000 0.000 0.306 343 Q C -0.813 175.140 176.000 -0.079 0.000 0.878 343 Q CA -0.273 55.478 55.803 -0.086 0.000 1.136 343 Q CB 2.121 30.821 28.738 -0.063 0.000 1.253 343 Q HN 0.084 nan 8.270 nan 0.000 0.441 344 V N 0.138 119.995 119.914 -0.094 0.000 2.539 344 V HA 0.801 4.921 4.120 0.000 0.000 0.292 344 V C -0.002 176.064 176.094 -0.047 0.000 1.045 344 V CA -0.220 62.036 62.300 -0.073 0.000 0.945 344 V CB 1.464 33.230 31.823 -0.094 0.000 0.993 344 V HN 0.369 nan 8.190 nan 0.000 0.464 345 G N 4.365 113.148 108.800 -0.029 0.000 2.453 345 G HA2 0.607 4.567 3.960 0.000 0.000 0.323 345 G HA3 0.607 4.567 3.960 0.000 0.000 0.323 345 G C -1.323 173.577 174.900 0.001 0.000 1.198 345 G CA -0.787 44.305 45.100 -0.013 0.000 0.959 345 G HN 0.805 nan 8.290 nan 0.000 0.482 346 K N 0.975 121.381 120.400 0.011 0.000 2.413 346 K HA 0.597 4.917 4.320 0.000 0.000 0.257 346 K C -0.899 175.729 176.600 0.047 0.000 0.946 346 K CA -0.543 55.761 56.287 0.029 0.000 0.823 346 K CB 1.798 34.310 32.500 0.021 0.000 1.109 346 K HN 0.279 nan 8.250 nan 0.000 0.427 347 V N 2.240 122.203 119.914 0.082 0.000 2.630 347 V HA 0.572 4.692 4.120 0.000 0.000 0.305 347 V C -0.469 175.737 176.094 0.186 0.000 1.046 347 V CA -0.769 61.597 62.300 0.111 0.000 0.934 347 V CB 1.721 33.605 31.823 0.102 0.000 1.003 347 V HN 0.844 nan 8.190 nan 0.000 0.451 348 S N 3.183 118.987 115.700 0.174 0.000 2.546 348 S HA 0.740 5.210 4.470 0.000 0.000 0.274 348 S C -1.193 173.532 174.600 0.209 0.000 1.121 348 S CA -0.491 57.825 58.200 0.194 0.000 0.887 348 S CB 1.996 65.247 63.200 0.085 0.000 1.094 348 S HN 0.663 nan 8.310 nan 0.000 0.474 349 L N 2.812 124.192 121.223 0.263 0.000 2.329 349 L HA 0.893 5.233 4.340 0.000 0.000 0.279 349 L C -1.352 175.525 176.870 0.012 0.000 1.014 349 L CA -0.385 54.529 54.840 0.123 0.000 0.814 349 L CB 1.534 43.687 42.059 0.157 0.000 1.257 349 L HN 0.509 nan 8.230 nan 0.000 0.424 350 V N 3.374 123.273 119.914 -0.026 0.000 2.925 350 V HA 1.012 5.132 4.120 0.000 0.000 0.311 350 V C -0.039 176.022 176.094 -0.055 0.000 1.104 350 V CA -0.007 62.272 62.300 -0.035 0.000 0.954 350 V CB 1.734 33.550 31.823 -0.011 0.000 1.022 350 V HN 1.098 nan 8.190 nan 0.000 0.427 351 G N 1.701 110.468 108.800 -0.054 0.000 2.351 351 G HA2 0.551 4.511 3.960 0.000 0.000 0.296 351 G HA3 0.551 4.511 3.960 0.000 0.000 0.296 351 G C 0.182 175.054 174.900 -0.046 0.000 1.685 351 G CA 0.202 45.271 45.100 -0.052 0.000 0.936 351 G HN 1.128 nan 8.290 nan 0.000 0.714 352 A N 0.538 123.337 122.820 -0.035 0.000 1.972 352 A HA 0.236 4.556 4.320 0.000 0.000 0.219 352 A C 2.747 180.315 177.584 -0.027 0.000 1.169 352 A CA 2.784 54.804 52.037 -0.028 0.000 0.635 352 A CB -0.807 18.179 19.000 -0.023 0.000 0.810 352 A HN 2.161 nan 8.150 nan 0.000 0.446 353 G N 0.631 109.413 108.800 -0.029 0.000 2.517 353 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 353 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 353 G C 1.570 176.461 174.900 -0.016 0.000 1.109 353 G CA 1.485 46.573 45.100 -0.019 0.000 0.746 353 G HN 0.787 nan 8.290 nan 0.000 0.576 354 M N -0.453 119.128 119.600 -0.032 0.000 2.492 354 M HA 0.298 4.778 4.480 0.000 0.000 0.262 354 M C 2.201 178.489 176.300 -0.020 0.000 1.090 354 M CA 1.533 56.817 55.300 -0.027 0.000 1.110 354 M CB -0.157 32.411 32.600 -0.054 0.000 1.407 354 M HN 0.117 nan 8.290 nan 0.000 0.470 355 K N 1.129 121.516 120.400 -0.022 0.000 2.009 355 K HA -0.112 4.208 4.320 0.000 0.000 0.210 355 K C 1.575 178.168 176.600 -0.011 0.000 1.049 355 K CA 2.218 58.494 56.287 -0.019 0.000 0.929 355 K CB 0.014 32.504 32.500 -0.018 0.000 0.714 355 K HN 0.437 nan 8.250 nan 0.000 0.440 356 S N -1.185 114.511 115.700 -0.007 0.000 2.483 356 S HA 0.030 4.500 4.470 0.000 0.000 0.221 356 S C 0.677 175.280 174.600 0.004 0.000 1.030 356 S CA 0.378 58.577 58.200 -0.002 0.000 0.925 356 S CB 0.040 63.239 63.200 -0.002 0.000 0.795 356 S HN 0.625 nan 8.310 nan 0.000 0.511 357 H N 2.924 121.999 119.070 0.008 0.000 2.683 357 H HA 0.570 5.126 4.556 0.000 0.000 0.339 357 H C -2.524 172.817 175.328 0.023 0.000 1.081 357 H CA -1.771 54.288 56.048 0.019 0.000 1.432 357 H CB -0.674 29.106 29.762 0.031 0.000 1.462 357 H HN 0.161 nan 8.280 nan 0.000 0.557 358 P HA 0.433 nan 4.420 nan 0.000 0.283 358 P C 0.966 178.293 177.300 0.045 0.000 1.271 358 P CA 0.696 63.813 63.100 0.028 0.000 0.841 358 P CB 1.283 32.995 31.700 0.020 0.000 1.122 359 G N -0.056 108.773 108.800 0.049 0.000 2.175 359 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 359 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 359 G C 0.786 175.758 174.900 0.119 0.000 0.979 359 G CA 0.388 45.528 45.100 0.068 0.000 0.663 359 G HN 0.367 nan 8.290 nan 0.000 0.533 360 V N 0.348 120.339 119.914 0.129 0.000 2.379 360 V HA -0.152 3.968 4.120 0.000 0.000 0.245 360 V C 2.926 179.165 176.094 0.242 0.000 1.044 360 V CA 2.854 65.281 62.300 0.212 0.000 1.036 360 V CB -0.872 31.014 31.823 0.106 0.000 0.664 360 V HN 0.506 nan 8.190 nan 0.000 0.453 361 T N 0.670 115.297 114.554 0.121 0.000 2.720 361 T HA -0.193 4.157 4.350 0.000 0.000 0.268 361 T C 2.088 176.887 174.700 0.166 0.000 1.037 361 T CA 1.654 63.807 62.100 0.089 0.000 1.144 361 T CB -0.442 68.427 68.868 0.002 0.000 0.864 361 T HN 0.569 nan 8.240 nan 0.000 0.444 362 A N 1.696 124.598 122.820 0.137 0.000 1.883 362 A HA -0.169 4.151 4.320 0.000 0.000 0.217 362 A C 2.229 179.903 177.584 0.150 0.000 1.186 362 A CA 1.730 53.838 52.037 0.118 0.000 0.624 362 A CB -0.567 18.478 19.000 0.075 0.000 0.822 362 A HN 0.580 nan 8.150 nan 0.000 0.444 363 E N -1.512 118.801 120.200 0.188 0.000 2.106 363 E HA -0.145 4.205 4.350 0.000 0.000 0.192 363 E C 1.761 178.486 176.600 0.208 0.000 0.984 363 E CA 1.025 57.486 56.400 0.101 0.000 0.806 363 E CB -0.275 29.399 29.700 -0.043 0.000 0.750 363 E HN 0.696 nan 8.360 nan 0.000 0.458 364 F N 1.241 121.396 119.950 0.341 0.000 2.065 364 F HA -0.311 4.216 4.527 0.000 0.000 0.298 364 F C 2.234 178.117 175.800 0.140 0.000 1.112 364 F CA 1.408 59.593 58.000 0.309 0.000 1.212 364 F CB 0.059 39.180 39.000 0.202 0.000 0.975 364 F HN -0.009 nan 8.300 nan 0.000 0.476 365 M N -0.003 119.853 119.600 0.428 0.000 2.175 365 M HA -0.154 4.327 4.480 0.000 0.000 0.264 365 M C 1.984 178.359 176.300 0.125 0.000 1.063 365 M CA 1.500 56.960 55.300 0.268 0.000 1.119 365 M CB -1.420 31.288 32.600 0.180 0.000 1.377 365 M HN 0.250 nan 8.290 nan 0.000 0.415 366 E N 0.510 120.761 120.200 0.085 0.000 2.106 366 E HA -0.073 4.277 4.350 0.000 0.000 0.192 366 E C 2.159 178.750 176.600 -0.015 0.000 0.984 366 E CA 1.117 57.530 56.400 0.022 0.000 0.806 366 E CB -0.139 29.561 29.700 -0.000 0.000 0.750 366 E HN 0.494 nan 8.360 nan 0.000 0.458 367 A N 1.246 124.043 122.820 -0.040 0.000 1.883 367 A HA -0.186 4.134 4.320 0.000 0.000 0.217 367 A C 2.162 179.706 177.584 -0.066 0.000 1.186 367 A CA 1.244 53.228 52.037 -0.087 0.000 0.624 367 A CB -0.648 18.268 19.000 -0.139 0.000 0.822 367 A HN 0.156 nan 8.150 nan 0.000 0.444 368 L N -1.301 119.892 121.223 -0.051 0.000 2.240 368 L HA -0.068 4.272 4.340 0.000 0.000 0.211 368 L C 2.718 179.587 176.870 -0.002 0.000 1.106 368 L CA 1.149 55.972 54.840 -0.029 0.000 0.793 368 L CB -0.517 41.542 42.059 0.001 0.000 0.927 368 L HN 0.487 nan 8.230 nan 0.000 0.446 369 R N 0.746 121.252 120.500 0.009 0.000 2.073 369 R HA -0.176 4.164 4.340 0.000 0.000 0.234 369 R C 1.669 177.966 176.300 -0.005 0.000 1.134 369 R CA 1.944 58.049 56.100 0.009 0.000 0.952 369 R CB -0.139 30.170 30.300 0.015 0.000 0.850 369 R HN 0.279 nan 8.270 nan 0.000 0.433 370 D N 0.367 120.758 120.400 -0.015 0.000 2.218 370 D HA -0.120 4.521 4.640 0.000 0.000 0.204 370 D C 1.541 177.828 176.300 -0.020 0.000 0.976 370 D CA 1.416 55.403 54.000 -0.021 0.000 0.853 370 D CB 0.091 40.871 40.800 -0.033 0.000 0.939 370 D HN 0.334 nan 8.370 nan 0.000 0.481 371 V N -1.676 118.225 119.914 -0.022 0.000 3.421 371 V HA 0.187 4.307 4.120 0.000 0.000 0.316 371 V C 0.519 176.606 176.094 -0.013 0.000 1.347 371 V CA -0.151 62.138 62.300 -0.019 0.000 1.183 371 V CB -1.052 30.756 31.823 -0.025 0.000 1.092 371 V HN 0.238 nan 8.190 nan 0.000 0.433 372 N N -0.218 118.477 118.700 -0.008 0.000 2.740 372 N HA -0.162 4.578 4.740 0.000 0.000 0.248 372 N C -0.515 174.994 175.510 -0.002 0.000 1.062 372 N CA 0.478 53.526 53.050 -0.004 0.000 0.704 372 N CB -0.554 37.930 38.487 -0.005 0.000 0.968 372 N HN 0.500 nan 8.380 nan 0.000 0.547 373 V N 1.702 121.617 119.914 0.001 0.000 2.459 373 V HA 0.262 4.382 4.120 0.000 0.000 0.295 373 V C 0.423 176.527 176.094 0.017 0.000 1.029 373 V CA -0.711 61.592 62.300 0.006 0.000 0.874 373 V CB 1.589 33.415 31.823 0.004 0.000 0.985 373 V HN 0.300 nan 8.190 nan 0.000 0.438 374 N N 4.174 122.883 118.700 0.016 0.000 2.419 374 N HA 0.403 5.143 4.740 0.000 0.000 0.264 374 N C -0.641 174.886 175.510 0.029 0.000 1.031 374 N CA -0.660 52.402 53.050 0.020 0.000 0.951 374 N CB 0.759 39.253 38.487 0.011 0.000 1.101 374 N HN 0.598 nan 8.380 nan 0.000 0.488 375 I N 3.675 124.271 120.570 0.043 0.000 2.347 375 I HA 0.016 4.186 4.170 0.000 0.000 0.294 375 I C 1.237 177.372 176.117 0.030 0.000 1.090 375 I CA 0.052 61.386 61.300 0.056 0.000 1.314 375 I CB 0.736 38.787 38.000 0.085 0.000 1.423 375 I HN 0.604 nan 8.210 nan 0.000 0.503 376 E N 5.881 126.092 120.200 0.019 0.000 2.230 376 E HA 0.151 4.501 4.350 0.000 0.000 0.192 376 E C 0.154 176.752 176.600 -0.004 0.000 0.987 376 E CA 0.566 56.967 56.400 0.002 0.000 0.841 376 E CB 0.704 30.398 29.700 -0.010 0.000 0.783 376 E HN 0.506 nan 8.360 nan 0.000 0.481 377 L N 0.743 121.966 121.223 -0.001 0.000 2.611 377 L HA 0.390 4.730 4.340 0.000 0.000 0.260 377 L C -1.872 174.991 176.870 -0.011 0.000 0.924 377 L CA -0.470 54.364 54.840 -0.010 0.000 0.901 377 L CB 1.652 43.700 42.059 -0.019 0.000 1.369 377 L HN -0.120 nan 8.230 nan 0.000 0.415 378 I N 3.547 124.102 120.570 -0.025 0.000 2.362 378 I HA 0.466 4.636 4.170 0.000 0.000 0.289 378 I C -0.159 175.923 176.117 -0.058 0.000 0.994 378 I CA -0.294 60.975 61.300 -0.052 0.000 1.158 378 I CB 1.920 39.881 38.000 -0.064 0.000 1.315 378 I HN 0.559 nan 8.210 nan 0.000 0.451 379 S N 4.200 119.856 115.700 -0.072 0.000 2.566 379 S HA 0.748 5.218 4.470 0.000 0.000 0.298 379 S C -0.670 173.874 174.600 -0.093 0.000 1.083 379 S CA -0.314 57.847 58.200 -0.064 0.000 0.978 379 S CB 2.130 65.305 63.200 -0.042 0.000 1.073 379 S HN 0.670 nan 8.310 nan 0.000 0.491 380 T N 0.934 115.441 114.554 -0.079 0.000 2.883 380 T HA 0.728 5.079 4.350 0.000 0.000 0.301 380 T C -1.112 173.546 174.700 -0.069 0.000 1.158 380 T CA -0.327 61.719 62.100 -0.090 0.000 1.007 380 T CB 1.600 70.416 68.868 -0.087 0.000 1.186 380 T HN 0.897 nan 8.240 nan 0.000 0.499 381 S N 0.979 116.637 115.700 -0.070 0.000 2.671 381 S HA 0.418 4.889 4.470 0.000 0.000 0.277 381 S C 0.848 175.416 174.600 -0.054 0.000 1.165 381 S CA -0.215 57.952 58.200 -0.055 0.000 0.822 381 S CB 1.625 64.796 63.200 -0.048 0.000 1.150 381 S HN 0.899 nan 8.310 nan 0.000 0.479 382 E N 0.257 120.431 120.200 -0.044 0.000 2.097 382 E HA -0.151 4.199 4.350 0.000 0.000 0.196 382 E C 1.066 177.641 176.600 -0.042 0.000 1.000 382 E CA 2.070 58.447 56.400 -0.039 0.000 0.804 382 E CB -0.235 29.446 29.700 -0.031 0.000 0.740 382 E HN 0.654 nan 8.360 nan 0.000 0.454 383 I N -1.898 118.647 120.570 -0.042 0.000 3.424 383 I HA 0.393 4.563 4.170 0.000 0.000 0.339 383 I C -0.303 175.783 176.117 -0.052 0.000 1.549 383 I CA -0.630 60.644 61.300 -0.044 0.000 1.049 383 I CB 0.722 38.703 38.000 -0.032 0.000 1.439 383 I HN -0.154 nan 8.210 nan 0.000 0.500 384 R N 1.970 122.431 120.500 -0.065 0.000 2.522 384 R HA 0.528 4.868 4.340 0.000 0.000 0.273 384 R C -1.910 174.320 176.300 -0.115 0.000 1.133 384 R CA -0.607 55.450 56.100 -0.072 0.000 0.969 384 R CB 1.967 32.237 30.300 -0.050 0.000 1.235 384 R HN 0.175 nan 8.270 nan 0.000 0.433 385 I N 3.062 123.533 120.570 -0.165 0.000 2.460 385 I HA 0.447 4.617 4.170 0.000 0.000 0.298 385 I C -0.044 175.909 176.117 -0.273 0.000 0.989 385 I CA -0.408 60.693 61.300 -0.332 0.000 1.173 385 I CB 1.694 39.286 38.000 -0.680 0.000 1.338 385 I HN 0.798 nan 8.210 nan 0.000 0.456 386 S N 4.827 120.368 115.700 -0.264 0.000 2.543 386 S HA 0.806 5.276 4.470 0.000 0.000 0.271 386 S C -0.834 173.723 174.600 -0.071 0.000 1.148 386 S CA -0.714 57.434 58.200 -0.086 0.000 0.914 386 S CB 1.819 65.002 63.200 -0.028 0.000 1.096 386 S HN 0.538 nan 8.310 nan 0.000 0.471 387 V N 0.528 120.481 119.914 0.065 0.000 2.823 387 V HA 0.726 4.846 4.120 0.000 0.000 0.312 387 V C -0.719 175.417 176.094 0.070 0.000 1.072 387 V CA -1.097 61.248 62.300 0.076 0.000 0.937 387 V CB 1.372 33.312 31.823 0.196 0.000 1.013 387 V HN 0.960 nan 8.190 nan 0.000 0.430 388 L N 5.055 126.299 121.223 0.034 0.000 2.307 388 L HA 0.752 5.092 4.340 0.000 0.000 0.282 388 L C -0.137 176.745 176.870 0.019 0.000 1.051 388 L CA -0.424 54.426 54.840 0.017 0.000 0.804 388 L CB 1.425 43.477 42.059 -0.010 0.000 1.197 388 L HN 0.837 nan 8.230 nan 0.000 0.431 389 I N -1.044 119.533 120.570 0.013 0.000 3.352 389 I HA 0.550 4.720 4.170 0.000 0.000 0.316 389 I C -0.627 175.485 176.117 -0.008 0.000 1.214 389 I CA -1.399 59.907 61.300 0.009 0.000 0.934 389 I CB 1.553 39.567 38.000 0.024 0.000 1.310 389 I HN 0.330 nan 8.210 nan 0.000 0.475 390 R N 2.191 122.684 120.500 -0.010 0.000 2.538 390 R HA 0.019 4.359 4.340 0.000 0.000 0.282 390 R C 1.129 177.420 176.300 -0.016 0.000 1.009 390 R CA 0.455 56.544 56.100 -0.018 0.000 1.063 390 R CB 0.228 30.519 30.300 -0.015 0.000 0.945 390 R HN 0.911 nan 8.270 nan 0.000 0.414 391 E N 1.745 121.932 120.200 -0.022 0.000 2.204 391 E HA -0.225 4.125 4.350 0.000 0.000 0.195 391 E C 0.043 176.634 176.600 -0.015 0.000 0.990 391 E CA 1.241 57.630 56.400 -0.018 0.000 0.821 391 E CB 0.079 29.765 29.700 -0.023 0.000 0.750 391 E HN 0.414 nan 8.360 nan 0.000 0.477 392 D N 1.520 121.911 120.400 -0.015 0.000 2.178 392 D HA -0.134 4.507 4.640 0.000 0.000 0.201 392 D C 1.095 177.388 176.300 -0.012 0.000 0.980 392 D CA 1.106 55.098 54.000 -0.013 0.000 0.842 392 D CB -0.195 40.597 40.800 -0.012 0.000 0.948 392 D HN 0.297 nan 8.370 nan 0.000 0.472 393 D N -0.190 120.204 120.400 -0.010 0.000 2.340 393 D HA 0.035 4.675 4.640 0.000 0.000 0.220 393 D C 2.219 178.514 176.300 -0.009 0.000 1.039 393 D CA -0.138 53.857 54.000 -0.009 0.000 0.866 393 D CB 0.322 41.119 40.800 -0.006 0.000 0.913 393 D HN 0.235 nan 8.370 nan 0.000 0.523 394 L N 0.924 122.142 121.223 -0.008 0.000 1.990 394 L HA -0.238 4.102 4.340 0.000 0.000 0.213 394 L C 1.854 178.718 176.870 -0.011 0.000 1.072 394 L CA 1.414 56.250 54.840 -0.006 0.000 0.755 394 L CB -0.121 41.934 42.059 -0.006 0.000 0.889 394 L HN -0.063 nan 8.230 nan 0.000 0.432 395 D N -0.245 120.145 120.400 -0.015 0.000 2.097 395 D HA -0.154 4.486 4.640 0.000 0.000 0.195 395 D C 2.169 178.457 176.300 -0.021 0.000 0.989 395 D CA 1.497 55.484 54.000 -0.021 0.000 0.827 395 D CB -0.191 40.596 40.800 -0.022 0.000 0.966 395 D HN 0.347 nan 8.370 nan 0.000 0.456 396 A N 0.990 123.799 122.820 -0.018 0.000 1.902 396 A HA -0.059 4.261 4.320 0.000 0.000 0.217 396 A C 2.291 179.862 177.584 -0.023 0.000 1.181 396 A CA 2.319 54.345 52.037 -0.019 0.000 0.623 396 A CB -0.739 18.251 19.000 -0.017 0.000 0.818 396 A HN 0.242 nan 8.150 nan 0.000 0.443 397 A N -0.254 122.551 122.820 -0.025 0.000 1.898 397 A HA 0.207 4.527 4.320 0.000 0.000 0.216 397 A C 2.496 180.051 177.584 -0.049 0.000 1.181 397 A CA 1.967 53.980 52.037 -0.041 0.000 0.620 397 A CB -0.953 18.030 19.000 -0.028 0.000 0.819 397 A HN 1.017 nan 8.150 nan 0.000 0.442 398 A N -0.469 122.336 122.820 -0.024 0.000 1.898 398 A HA -0.111 4.209 4.320 0.000 0.000 0.216 398 A C 2.205 179.799 177.584 0.016 0.000 1.181 398 A CA 1.786 53.819 52.037 -0.007 0.000 0.620 398 A CB -0.417 18.578 19.000 -0.008 0.000 0.819 398 A HN 0.466 nan 8.150 nan 0.000 0.442 399 R N -0.333 120.167 120.500 -0.000 0.000 2.080 399 R HA -0.085 4.255 4.340 0.000 0.000 0.236 399 R C 2.412 178.737 176.300 0.041 0.000 1.137 399 R CA 1.677 57.786 56.100 0.015 0.000 0.943 399 R CB -0.557 29.739 30.300 -0.006 0.000 0.846 399 R HN 0.481 nan 8.270 nan 0.000 0.431 400 A N 0.426 123.246 122.820 0.001 0.000 1.883 400 A HA -0.171 4.150 4.320 0.000 0.000 0.217 400 A C 2.180 179.755 177.584 -0.016 0.000 1.186 400 A CA 1.463 53.488 52.037 -0.020 0.000 0.624 400 A CB -0.712 18.258 19.000 -0.050 0.000 0.822 400 A HN 0.298 nan 8.150 nan 0.000 0.444 401 L N -1.665 119.549 121.223 -0.014 0.000 2.017 401 L HA -0.214 4.126 4.340 0.000 0.000 0.208 401 L C 2.739 179.723 176.870 0.190 0.000 1.073 401 L CA 1.678 56.551 54.840 0.054 0.000 0.745 401 L CB -0.733 41.285 42.059 -0.068 0.000 0.894 401 L HN 0.588 nan 8.230 nan 0.000 0.432 402 H N 0.164 119.269 119.070 0.059 0.000 2.319 402 H HA -0.238 4.318 4.556 0.000 0.000 0.299 402 H C 2.211 177.579 175.328 0.066 0.000 1.092 402 H CA 2.265 58.357 56.048 0.073 0.000 1.302 402 H CB 0.264 30.049 29.762 0.038 0.000 1.373 402 H HN 0.414 nan 8.280 nan 0.000 0.497 403 E N 0.143 120.411 120.200 0.114 0.000 2.031 403 E HA -0.258 4.093 4.350 0.000 0.000 0.193 403 E C 2.371 178.939 176.600 -0.053 0.000 0.994 403 E CA 1.425 57.842 56.400 0.028 0.000 0.800 403 E CB -0.034 29.680 29.700 0.024 0.000 0.752 403 E HN 0.325 nan 8.360 nan 0.000 0.447 404 Q N 0.011 119.753 119.800 -0.097 0.000 2.112 404 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 404 Q C 1.057 176.818 176.000 -0.399 0.000 0.987 404 Q CA 1.822 57.455 55.803 -0.283 0.000 0.858 404 Q CB -0.311 28.180 28.738 -0.412 0.000 0.905 404 Q HN 0.367 nan 8.270 nan 0.000 0.420 405 F N 0.650 120.551 119.950 -0.082 0.000 2.668 405 F HA 0.252 4.779 4.527 0.000 0.000 0.297 405 F C 0.647 176.378 175.800 -0.114 0.000 1.124 405 F CA 0.109 58.061 58.000 -0.081 0.000 1.353 405 F CB 0.230 39.190 39.000 -0.067 0.000 0.992 405 F HN 0.155 nan 8.300 nan 0.000 0.524 406 Q N 0.920 120.706 119.800 -0.023 0.000 2.481 406 Q HA -0.241 4.099 4.340 0.000 0.000 0.272 406 Q C 0.069 176.014 176.000 -0.092 0.000 1.157 406 Q CA 0.601 56.375 55.803 -0.049 0.000 0.935 406 Q CB -1.462 27.265 28.738 -0.019 0.000 1.338 406 Q HN 0.637 nan 8.270 nan 0.000 0.494 407 L N -1.698 119.380 121.223 -0.242 0.000 2.209 407 L HA 0.070 4.410 4.340 0.000 0.000 0.207 407 L C 2.261 178.985 176.870 -0.244 0.000 1.094 407 L CA 1.149 55.785 54.840 -0.340 0.000 0.790 407 L CB -0.299 41.383 42.059 -0.628 0.000 0.932 407 L HN 0.352 nan 8.230 nan 0.000 0.447 408 G N -0.532 108.150 108.800 -0.197 0.000 2.417 408 G HA2 0.289 4.249 3.960 0.000 0.000 0.212 408 G HA3 0.289 4.249 3.960 0.000 0.000 0.212 408 G C 0.617 175.553 174.900 0.059 0.000 1.187 408 G CA 0.716 45.902 45.100 0.143 0.000 0.804 408 G HN 0.431 nan 8.290 nan 0.000 0.534 409 G N 0.000 108.812 108.800 0.020 0.000 5.446 409 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 409 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 409 G CA 0.000 45.107 45.100 0.012 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925