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 3p6n_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIERPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENAAPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.872 176.870 0.004 0.000 1.165 11 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 11 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 12 A N 3.622 126.453 122.820 0.019 0.000 2.483 12 A HA 0.584 4.912 4.320 0.012 0.000 0.238 12 A C -2.262 175.364 177.584 0.070 0.000 1.070 12 A CA -0.673 51.395 52.037 0.051 0.000 0.770 12 A CB -0.433 18.614 19.000 0.079 0.000 1.008 12 A HN 0.404 nan 8.150 nan 0.000 0.497 13 P HA 0.125 nan 4.420 nan 0.000 0.264 13 P C -0.326 176.993 177.300 0.031 0.000 1.193 13 P CA -0.184 62.934 63.100 0.031 0.000 0.763 13 P CB 0.273 31.985 31.700 0.019 0.000 0.810 14 L N 7.286 128.500 121.223 -0.015 0.000 2.534 14 L HA 0.193 4.540 4.340 0.012 0.000 0.271 14 L C -2.065 174.676 176.870 -0.216 0.000 1.178 14 L CA -1.264 53.499 54.840 -0.129 0.000 0.907 14 L CB -0.638 41.330 42.059 -0.151 0.000 1.164 14 L HN 0.315 nan 8.230 nan 0.000 0.482 15 P HA 0.179 nan 4.420 nan 0.000 0.268 15 P C -2.171 174.940 177.300 -0.316 0.000 1.205 15 P CA -1.093 61.827 63.100 -0.300 0.000 0.771 15 P CB 0.173 31.639 31.700 -0.390 0.000 0.858 16 P HA -0.212 nan 4.420 nan 0.000 0.218 16 P C 1.199 178.458 177.300 -0.070 0.000 1.146 16 P CA 1.486 64.543 63.100 -0.071 0.000 0.813 16 P CB -0.425 31.277 31.700 0.004 0.000 0.778 17 H N -2.038 116.960 119.070 -0.120 0.000 2.548 17 H HA 0.099 4.662 4.556 0.012 0.000 0.268 17 H C 0.070 175.354 175.328 -0.074 0.000 0.975 17 H CA 0.285 56.293 56.048 -0.066 0.000 1.195 17 H CB -0.701 29.050 29.762 -0.019 0.000 1.397 17 H HN -0.077 nan 8.280 nan 0.000 0.572 18 V N 5.621 125.127 119.914 -0.680 0.000 2.385 18 V HA 0.194 4.321 4.120 0.012 0.000 0.269 18 V C -1.889 174.021 176.094 -0.307 0.000 1.043 18 V CA -1.495 60.449 62.300 -0.593 0.000 0.906 18 V CB 1.318 32.412 31.823 -1.216 0.000 0.995 18 V HN 0.268 nan 8.190 nan 0.000 0.467 19 P HA 0.212 nan 4.420 nan 0.000 0.275 19 P C 0.541 177.771 177.300 -0.117 0.000 1.228 19 P CA -0.285 62.769 63.100 -0.077 0.000 0.786 19 P CB 1.506 33.215 31.700 0.014 0.000 0.927 20 E N 1.381 121.571 120.200 -0.017 0.000 2.085 20 E HA -0.245 4.113 4.350 0.012 0.000 0.194 20 E C 1.779 178.398 176.600 0.031 0.000 0.994 20 E CA 1.545 57.947 56.400 0.003 0.000 0.801 20 E CB -0.723 29.003 29.700 0.043 0.000 0.743 20 E HN 0.566 nan 8.360 nan 0.000 0.453 21 H N -0.531 118.563 119.070 0.040 0.000 2.545 21 H HA -0.028 4.535 4.556 0.012 0.000 0.282 21 H C 1.467 176.852 175.328 0.095 0.000 1.020 21 H CA 0.840 56.922 56.048 0.058 0.000 1.243 21 H CB -0.229 29.560 29.762 0.046 0.000 1.377 21 H HN 0.244 nan 8.280 nan 0.000 0.581 22 L N 1.267 122.324 121.223 -0.278 0.000 2.607 22 L HA 0.168 4.515 4.340 0.012 0.000 0.228 22 L C 0.224 177.155 176.870 0.103 0.000 1.123 22 L CA -0.217 54.578 54.840 -0.075 0.000 0.890 22 L CB 0.651 42.686 42.059 -0.040 0.000 1.103 22 L HN -0.014 nan 8.230 nan 0.000 0.468 23 V N 0.822 120.788 119.914 0.087 0.000 2.427 23 V HA 0.102 4.229 4.120 0.012 0.000 0.268 23 V C -0.607 175.593 176.094 0.177 0.000 1.046 23 V CA 0.075 62.458 62.300 0.137 0.000 0.970 23 V CB 0.762 32.634 31.823 0.081 0.000 1.001 23 V HN 0.072 nan 8.190 nan 0.000 0.476 24 F N 3.839 123.802 119.950 0.022 0.000 2.612 24 F HA 0.429 4.964 4.527 0.013 0.000 0.332 24 F C 0.221 176.010 175.800 -0.017 0.000 1.167 24 F CA -0.674 57.331 58.000 0.008 0.000 0.970 24 F CB 1.517 40.523 39.000 0.010 0.000 1.234 24 F HN 0.482 nan 8.300 nan 0.000 0.453 25 D N 6.810 127.081 120.400 -0.215 0.000 2.801 25 D HA 0.002 4.649 4.640 0.012 0.000 0.232 25 D C -0.261 175.980 176.300 -0.098 0.000 1.128 25 D CA 0.303 54.216 54.000 -0.146 0.000 1.003 25 D CB -0.203 40.492 40.800 -0.175 0.000 1.110 25 D HN 0.269 nan 8.370 nan 0.000 0.477 26 F N 1.814 121.737 119.950 -0.044 0.000 2.495 26 F HA 0.068 4.602 4.527 0.013 0.000 0.365 26 F C 0.595 176.306 175.800 -0.150 0.000 1.090 26 F CA -0.464 57.513 58.000 -0.038 0.000 1.235 26 F CB 0.748 39.770 39.000 0.037 0.000 1.119 26 F HN -0.109 nan 8.300 nan 0.000 0.562 27 D N 7.290 127.206 120.400 -0.806 0.000 2.454 27 D HA 0.097 4.744 4.640 0.012 0.000 0.225 27 D C 0.929 176.728 176.300 -0.834 0.000 1.081 27 D CA -0.432 53.228 54.000 -0.567 0.000 0.864 27 D CB 0.828 41.423 40.800 -0.341 0.000 1.040 27 D HN 0.728 nan 8.370 nan 0.000 0.517 28 M N 1.881 121.170 119.600 -0.519 0.000 2.446 28 M HA -0.094 4.393 4.480 0.012 0.000 0.263 28 M C 0.187 176.280 176.300 -0.346 0.000 1.066 28 M CA 1.240 56.261 55.300 -0.465 0.000 1.087 28 M CB -0.174 32.340 32.600 -0.142 0.000 1.406 28 M HN 0.187 nan 8.290 nan 0.000 0.459 29 Y N 0.107 120.348 120.300 -0.098 0.000 2.462 29 Y HA 0.278 4.836 4.550 0.013 0.000 0.261 29 Y C 0.455 176.319 175.900 -0.060 0.000 1.146 29 Y CA -0.099 57.983 58.100 -0.029 0.000 1.283 29 Y CB 0.427 38.867 38.460 -0.034 0.000 1.090 29 Y HN 0.418 nan 8.280 nan 0.000 0.526 30 N N 0.259 118.928 118.700 -0.052 0.000 2.679 30 N HA 0.143 4.890 4.740 0.012 0.000 0.240 30 N C -3.267 172.115 175.510 -0.214 0.000 1.537 30 N CA -1.544 51.460 53.050 -0.077 0.000 0.793 30 N CB 0.734 39.199 38.487 -0.037 0.000 1.391 30 N HN -0.193 nan 8.380 nan 0.000 0.524 31 P HA 0.150 nan 4.420 nan 0.000 0.271 31 P C -0.191 177.004 177.300 -0.175 0.000 1.218 31 P CA -0.040 62.789 63.100 -0.451 0.000 0.780 31 P CB 0.697 32.105 31.700 -0.488 0.000 0.901 32 S N 1.562 117.179 115.700 -0.139 0.000 2.562 32 S HA 0.080 4.558 4.470 0.012 0.000 0.281 32 S C 0.684 175.289 174.600 0.009 0.000 1.333 32 S CA -0.439 57.730 58.200 -0.051 0.000 1.052 32 S CB -0.448 62.726 63.200 -0.043 0.000 0.884 32 S HN 0.589 nan 8.310 nan 0.000 0.506 33 N N -0.710 118.000 118.700 0.018 0.000 2.782 33 N HA -0.155 4.592 4.740 0.012 0.000 0.251 33 N C 0.396 175.946 175.510 0.067 0.000 1.101 33 N CA 0.790 53.865 53.050 0.042 0.000 0.764 33 N CB -1.478 37.042 38.487 0.056 0.000 1.122 33 N HN 0.637 nan 8.380 nan 0.000 0.561 34 L N 1.704 122.967 121.223 0.067 0.000 2.081 34 L HA -0.192 4.155 4.340 0.012 0.000 0.212 34 L C 2.428 179.350 176.870 0.087 0.000 1.080 34 L CA 2.752 57.659 54.840 0.110 0.000 0.754 34 L CB -0.867 41.254 42.059 0.103 0.000 0.893 34 L HN 0.457 nan 8.230 nan 0.000 0.433 35 S N -0.736 114.991 115.700 0.045 0.000 2.420 35 S HA -0.172 4.305 4.470 0.012 0.000 0.237 35 S C 1.846 176.441 174.600 -0.009 0.000 1.023 35 S CA 0.912 59.118 58.200 0.010 0.000 0.991 35 S CB -0.952 62.254 63.200 0.010 0.000 0.792 35 S HN 0.542 nan 8.310 nan 0.000 0.488 36 A N 0.873 123.708 122.820 0.024 0.000 2.278 36 A HA 0.600 4.927 4.320 0.012 0.000 0.212 36 A C 1.080 178.696 177.584 0.052 0.000 1.213 36 A CA 0.220 52.275 52.037 0.031 0.000 0.840 36 A CB -0.824 18.205 19.000 0.049 0.000 0.866 36 A HN 1.652 nan 8.150 nan 0.000 0.489 37 G N -2.111 106.725 108.800 0.059 0.000 2.841 37 G HA2 0.093 4.061 3.960 0.012 0.000 0.684 37 G HA3 0.093 4.061 3.960 0.012 0.000 0.684 37 G C 0.335 175.441 174.900 0.342 0.000 1.273 37 G CA -0.192 45.020 45.100 0.187 0.000 0.811 37 G HN 0.830 nan 8.290 nan 0.000 0.631 38 V N 1.857 122.124 119.914 0.589 0.000 2.358 38 V HA -0.117 4.011 4.120 0.012 0.000 0.246 38 V C 2.634 178.934 176.094 0.343 0.000 1.047 38 V CA 3.253 65.819 62.300 0.443 0.000 1.035 38 V CB -0.221 31.855 31.823 0.420 0.000 0.658 38 V HN 0.806 nan 8.190 nan 0.000 0.452 39 Q N 0.077 119.954 119.800 0.130 0.000 2.084 39 Q HA -0.220 4.127 4.340 0.012 0.000 0.202 39 Q C 2.091 178.168 176.000 0.127 0.000 0.978 39 Q CA 2.266 58.084 55.803 0.024 0.000 0.844 39 Q CB -0.310 28.338 28.738 -0.150 0.000 0.898 39 Q HN 0.701 nan 8.270 nan 0.000 0.426 40 E N 0.223 120.502 120.200 0.132 0.000 2.085 40 E HA -0.185 4.172 4.350 0.012 0.000 0.194 40 E C 1.829 178.534 176.600 0.175 0.000 0.994 40 E CA 1.343 57.817 56.400 0.123 0.000 0.801 40 E CB -0.361 29.405 29.700 0.110 0.000 0.743 40 E HN 0.420 nan 8.360 nan 0.000 0.453 41 A N -0.200 122.769 122.820 0.249 0.000 1.933 41 A HA -0.163 4.164 4.320 0.012 0.000 0.218 41 A C 1.743 179.526 177.584 0.333 0.000 1.175 41 A CA 1.273 53.470 52.037 0.267 0.000 0.628 41 A CB -0.884 18.274 19.000 0.264 0.000 0.814 41 A HN 0.365 nan 8.150 nan 0.000 0.444 42 W N -0.450 120.955 121.300 0.175 0.000 2.436 42 W HA 0.170 4.838 4.660 0.013 0.000 0.284 42 W C 2.581 179.037 176.519 -0.106 0.000 1.225 42 W CA 0.928 58.307 57.345 0.058 0.000 1.271 42 W CB -0.258 29.212 29.460 0.016 0.000 1.114 42 W HN 0.340 nan 8.180 nan 0.000 0.559 43 A N 0.477 123.393 122.820 0.160 0.000 2.172 43 A HA -0.093 4.234 4.320 0.012 0.000 0.216 43 A C 1.985 179.559 177.584 -0.017 0.000 1.154 43 A CA 1.631 53.689 52.037 0.035 0.000 0.701 43 A CB -1.210 17.805 19.000 0.024 0.000 0.789 43 A HN 0.266 nan 8.150 nan 0.000 0.465 44 V N -2.219 117.701 119.914 0.009 0.000 2.720 44 V HA -0.171 3.956 4.120 0.012 0.000 0.256 44 V C 1.903 177.889 176.094 -0.180 0.000 1.082 44 V CA 1.914 64.210 62.300 -0.007 0.000 1.101 44 V CB -0.896 31.005 31.823 0.129 0.000 0.693 44 V HN 0.459 nan 8.190 nan 0.000 0.479 45 L N -0.305 120.730 121.223 -0.314 0.000 2.551 45 L HA 0.014 4.362 4.340 0.012 0.000 0.228 45 L C 2.415 179.094 176.870 -0.319 0.000 1.153 45 L CA 1.131 55.669 54.840 -0.503 0.000 0.851 45 L CB -0.402 41.323 42.059 -0.557 0.000 0.959 45 L HN 0.429 nan 8.230 nan 0.000 0.451 46 Q N -0.708 118.975 119.800 -0.195 0.000 2.179 46 Q HA 0.137 4.484 4.340 0.012 0.000 0.213 46 Q C -0.120 175.821 176.000 -0.098 0.000 0.833 46 Q CA -0.185 55.538 55.803 -0.133 0.000 0.990 46 Q CB 0.704 29.385 28.738 -0.095 0.000 1.132 46 Q HN 0.455 nan 8.270 nan 0.000 0.493 47 E N 0.585 120.725 120.200 -0.100 0.000 2.404 47 E HA -0.014 4.343 4.350 0.012 0.000 0.261 47 E C 0.864 177.432 176.600 -0.052 0.000 1.074 47 E CA 0.272 56.639 56.400 -0.054 0.000 0.917 47 E CB 0.839 30.525 29.700 -0.024 0.000 0.965 47 E HN 0.167 nan 8.360 nan 0.000 0.433 48 S N 1.817 117.501 115.700 -0.028 0.000 2.442 48 S HA -0.173 4.304 4.470 0.012 0.000 0.236 48 S C 1.208 175.800 174.600 -0.015 0.000 1.007 48 S CA 1.138 59.324 58.200 -0.024 0.000 0.965 48 S CB -0.216 62.975 63.200 -0.015 0.000 0.773 48 S HN 0.631 nan 8.310 nan 0.000 0.504 49 N N 1.365 120.064 118.700 -0.001 0.000 2.398 49 N HA 0.032 4.779 4.740 0.012 0.000 0.188 49 N C -0.165 175.355 175.510 0.018 0.000 1.122 49 N CA 0.054 53.117 53.050 0.022 0.000 0.866 49 N CB -0.264 38.252 38.487 0.049 0.000 0.970 49 N HN 0.359 nan 8.380 nan 0.000 0.462 50 V N 2.236 122.127 119.914 -0.040 0.000 2.383 50 V HA 0.341 4.468 4.120 0.012 0.000 0.275 50 V C -2.012 174.038 176.094 -0.073 0.000 1.036 50 V CA -1.600 60.641 62.300 -0.098 0.000 0.889 50 V CB 1.169 32.821 31.823 -0.284 0.000 0.985 50 V HN 0.026 nan 8.190 nan 0.000 0.459 51 P HA 0.138 nan 4.420 nan 0.000 0.271 51 P C 0.299 177.567 177.300 -0.053 0.000 1.233 51 P CA -0.217 62.877 63.100 -0.009 0.000 0.789 51 P CB 0.667 32.396 31.700 0.049 0.000 0.951 52 D N -0.505 119.858 120.400 -0.062 0.000 2.219 52 D HA -0.022 4.626 4.640 0.012 0.000 0.205 52 D C 0.299 176.557 176.300 -0.071 0.000 0.970 52 D CA 1.385 55.324 54.000 -0.102 0.000 0.851 52 D CB -0.113 40.587 40.800 -0.166 0.000 0.943 52 D HN 0.053 nan 8.370 nan 0.000 0.488 53 L N 0.547 121.763 121.223 -0.011 0.000 2.441 53 L HA 0.349 4.696 4.340 0.012 0.000 0.270 53 L C -0.876 176.115 176.870 0.201 0.000 0.973 53 L CA -1.049 53.840 54.840 0.082 0.000 0.842 53 L CB 1.814 43.896 42.059 0.038 0.000 1.239 53 L HN -0.155 nan 8.230 nan 0.000 0.406 54 V N 1.663 121.741 119.914 0.272 0.000 3.046 54 V HA 0.688 4.815 4.120 0.012 0.000 0.316 54 V C -1.304 175.051 176.094 0.436 0.000 1.104 54 V CA -0.754 61.729 62.300 0.305 0.000 1.006 54 V CB 2.148 34.046 31.823 0.126 0.000 1.058 54 V HN 0.920 nan 8.190 nan 0.000 0.440 55 W N 2.240 123.560 121.300 0.034 0.000 2.475 55 W HA 0.639 5.306 4.660 0.012 0.000 0.317 55 W C -0.854 175.541 176.519 -0.206 0.000 1.046 55 W CA -0.234 56.933 57.345 -0.297 0.000 1.215 55 W CB 1.944 31.006 29.460 -0.663 0.000 1.335 55 W HN 0.872 nan 8.180 nan 0.000 0.471 56 T N 5.173 119.255 114.554 -0.787 0.000 2.859 56 T HA 0.368 4.725 4.350 0.012 0.000 0.281 56 T C 0.984 175.183 174.700 -0.834 0.000 1.005 56 T CA -0.423 61.316 62.100 -0.602 0.000 1.025 56 T CB 1.141 69.728 68.868 -0.468 0.000 0.977 56 T HN 0.629 nan 8.240 nan 0.000 0.458 57 R N 1.931 122.240 120.500 -0.318 0.000 2.297 57 R HA 0.192 4.539 4.340 0.012 0.000 0.197 57 R C 0.619 176.826 176.300 -0.155 0.000 0.943 57 R CA -0.176 55.838 56.100 -0.143 0.000 1.038 57 R CB -0.283 30.034 30.300 0.028 0.000 0.957 57 R HN 0.545 nan 8.270 nan 0.000 0.484 58 C N 2.001 121.179 119.300 -0.202 0.000 2.700 58 C HA 0.082 4.549 4.460 0.012 0.000 0.397 58 C C 0.881 175.840 174.990 -0.052 0.000 1.301 58 C CA -0.636 58.313 59.018 -0.116 0.000 2.219 58 C CB 0.145 27.817 27.740 -0.113 0.000 2.699 58 C HN 0.649 nan 8.230 nan 0.000 0.669 59 N N 0.861 119.570 118.700 0.015 0.000 2.735 59 N HA -0.205 4.542 4.740 0.012 0.000 0.248 59 N C 0.844 176.399 175.510 0.076 0.000 1.083 59 N CA 1.539 54.635 53.050 0.076 0.000 0.703 59 N CB -1.310 37.291 38.487 0.190 0.000 1.005 59 N HN 1.419 nan 8.380 nan 0.000 0.550 60 G N -1.564 107.256 108.800 0.033 0.000 2.217 60 G HA2 0.057 4.025 3.960 0.012 0.000 0.246 60 G HA3 0.057 4.025 3.960 0.012 0.000 0.246 60 G C 0.470 175.392 174.900 0.037 0.000 0.990 60 G CA 0.686 45.813 45.100 0.046 0.000 0.627 60 G HN 1.644 nan 8.290 nan 0.000 0.522 61 G N -0.674 108.070 108.800 -0.095 0.000 3.190 61 G HA2 0.565 4.532 3.960 0.012 0.000 0.686 61 G HA3 0.565 4.532 3.960 0.012 0.000 0.686 61 G C -0.537 173.907 174.900 -0.760 0.000 1.033 61 G CA 0.601 45.442 45.100 -0.432 0.000 0.797 61 G HN 2.817 nan 8.290 nan 0.000 0.567 62 H N -1.634 116.477 119.070 -1.597 0.000 3.037 62 H HA 0.646 5.209 4.556 0.012 0.000 0.336 62 H C -0.545 174.134 175.328 -1.082 0.000 1.323 62 H CA -1.618 53.752 56.048 -1.129 0.000 1.159 62 H CB 0.152 29.695 29.762 -0.365 0.000 1.882 62 H HN 0.669 nan 8.280 nan 0.000 0.535 63 W N 1.122 122.365 121.300 -0.095 0.000 2.161 63 W HA 0.547 5.215 4.660 0.012 0.000 0.344 63 W C -0.213 176.385 176.519 0.131 0.000 1.262 63 W CA -0.446 56.973 57.345 0.124 0.000 1.270 63 W CB 0.676 30.313 29.460 0.296 0.000 1.126 63 W HN 0.437 nan 8.180 nan 0.000 0.598 64 I N 2.528 123.312 120.570 0.357 0.000 2.478 64 I HA 0.389 4.566 4.170 0.012 0.000 0.287 64 I C -0.212 175.999 176.117 0.157 0.000 1.042 64 I CA -1.184 60.245 61.300 0.216 0.000 1.067 64 I CB 1.413 39.462 38.000 0.082 0.000 1.233 64 I HN 0.429 nan 8.210 nan 0.000 0.431 65 A N 3.303 126.183 122.820 0.099 0.000 2.320 65 A HA 0.510 4.837 4.320 0.012 0.000 0.287 65 A C 0.924 178.498 177.584 -0.017 0.000 1.181 65 A CA -0.130 51.926 52.037 0.033 0.000 0.831 65 A CB 0.217 19.220 19.000 0.005 0.000 1.102 65 A HN 0.866 nan 8.150 nan 0.000 0.513 66 T N -0.273 114.246 114.554 -0.060 0.000 3.023 66 T HA 0.256 4.613 4.350 0.012 0.000 0.253 66 T C 0.606 175.250 174.700 -0.093 0.000 1.038 66 T CA -0.068 61.973 62.100 -0.099 0.000 0.962 66 T CB 0.089 68.863 68.868 -0.157 0.000 1.018 66 T HN 0.542 nan 8.240 nan 0.000 0.521 67 R N 0.199 120.644 120.500 -0.091 0.000 2.750 67 R HA 0.575 4.922 4.340 0.012 0.000 0.281 67 R C 1.437 177.686 176.300 -0.085 0.000 0.972 67 R CA -0.302 55.741 56.100 -0.095 0.000 0.912 67 R CB 1.272 31.501 30.300 -0.119 0.000 1.187 67 R HN 0.201 nan 8.270 nan 0.000 0.464 68 G N 1.028 109.783 108.800 -0.075 0.000 2.469 68 G HA2 -0.347 3.620 3.960 0.012 0.000 0.219 68 G HA3 -0.347 3.620 3.960 0.012 0.000 0.219 68 G C 1.074 175.927 174.900 -0.078 0.000 1.150 68 G CA 0.925 45.983 45.100 -0.069 0.000 0.763 68 G HN 0.653 nan 8.290 nan 0.000 0.561 69 Q N -0.658 119.088 119.800 -0.089 0.000 2.061 69 Q HA -0.099 4.248 4.340 0.012 0.000 0.204 69 Q C 2.487 178.443 176.000 -0.074 0.000 0.984 69 Q CA 1.254 57.007 55.803 -0.083 0.000 0.846 69 Q CB -0.168 28.510 28.738 -0.101 0.000 0.902 69 Q HN 0.417 nan 8.270 nan 0.000 0.421 70 L N 0.137 121.276 121.223 -0.140 0.000 2.109 70 L HA -0.093 4.254 4.340 0.012 0.000 0.207 70 L C 2.146 179.036 176.870 0.033 0.000 1.086 70 L CA 1.131 55.923 54.840 -0.079 0.000 0.760 70 L CB -0.343 41.598 42.059 -0.196 0.000 0.910 70 L HN 0.283 nan 8.230 nan 0.000 0.437 71 I N -0.859 119.691 120.570 -0.033 0.000 2.127 71 I HA -0.348 3.830 4.170 0.012 0.000 0.241 71 I C 2.643 178.785 176.117 0.042 0.000 1.075 71 I CA 1.326 62.602 61.300 -0.040 0.000 1.334 71 I CB -0.313 37.700 38.000 0.021 0.000 1.040 71 I HN 0.191 nan 8.210 nan 0.000 0.405 72 R N 0.551 121.066 120.500 0.025 0.000 2.083 72 R HA -0.188 4.159 4.340 0.012 0.000 0.237 72 R C 2.265 178.695 176.300 0.217 0.000 1.137 72 R CA 1.629 57.728 56.100 -0.001 0.000 0.951 72 R CB -0.360 29.771 30.300 -0.282 0.000 0.851 72 R HN 0.433 nan 8.270 nan 0.000 0.434 73 E N 0.258 120.568 120.200 0.183 0.000 2.058 73 E HA -0.203 4.154 4.350 0.012 0.000 0.194 73 E C 2.061 178.789 176.600 0.213 0.000 0.997 73 E CA 1.243 57.813 56.400 0.284 0.000 0.801 73 E CB -0.116 29.834 29.700 0.417 0.000 0.746 73 E HN 0.386 nan 8.360 nan 0.000 0.450 74 A N 0.446 123.235 122.820 -0.053 0.000 1.933 74 A HA -0.187 4.140 4.320 0.012 0.000 0.218 74 A C 1.809 179.237 177.584 -0.260 0.000 1.175 74 A CA 1.222 52.873 52.037 -0.644 0.000 0.628 74 A CB -0.707 17.491 19.000 -1.337 0.000 0.814 74 A HN 0.263 nan 8.150 nan 0.000 0.444 75 Y N 0.415 120.734 120.300 0.031 0.000 2.352 75 Y HA -0.113 4.444 4.550 0.012 0.000 0.292 75 Y C 2.343 178.369 175.900 0.210 0.000 1.136 75 Y CA 1.388 59.578 58.100 0.151 0.000 1.227 75 Y CB -0.346 38.241 38.460 0.212 0.000 0.991 75 Y HN 0.488 nan 8.280 nan 0.000 0.545 76 E N -0.836 119.585 120.200 0.368 0.000 2.152 76 E HA -0.139 4.218 4.350 0.012 0.000 0.192 76 E C 0.429 177.199 176.600 0.284 0.000 0.983 76 E CA 0.917 57.491 56.400 0.291 0.000 0.818 76 E CB 0.042 29.907 29.700 0.276 0.000 0.758 76 E HN 0.140 nan 8.360 nan 0.000 0.467 77 D N 0.124 120.685 120.400 0.269 0.000 2.639 77 D HA -0.012 4.635 4.640 0.012 0.000 0.233 77 D C 0.449 176.834 176.300 0.143 0.000 1.161 77 D CA -0.419 53.689 54.000 0.180 0.000 1.003 77 D CB -0.169 40.827 40.800 0.325 0.000 1.034 77 D HN 0.199 nan 8.370 nan 0.000 0.514 78 Y N 0.714 121.097 120.300 0.138 0.000 2.421 78 Y HA 0.048 4.605 4.550 0.011 0.000 0.292 78 Y C 1.841 177.746 175.900 0.008 0.000 1.136 78 Y CA 0.528 58.701 58.100 0.121 0.000 1.255 78 Y CB -0.314 38.219 38.460 0.121 0.000 0.991 78 Y HN 0.026 nan 8.280 nan 0.000 0.552 79 R N -0.224 119.824 120.500 -0.754 0.000 2.096 79 R HA -0.110 4.237 4.340 0.012 0.000 0.235 79 R C 1.544 177.514 176.300 -0.550 0.000 1.127 79 R CA 2.044 57.758 56.100 -0.643 0.000 0.968 79 R CB -0.432 29.386 30.300 -0.804 0.000 0.861 79 R HN 0.589 nan 8.270 nan 0.000 0.440 80 H N -2.132 116.657 119.070 -0.468 0.000 2.486 80 H HA 0.110 4.673 4.556 0.012 0.000 0.287 80 H C -0.233 174.689 175.328 -0.677 0.000 1.010 80 H CA 0.207 55.818 56.048 -0.729 0.000 1.324 80 H CB 0.481 29.448 29.762 -1.325 0.000 1.446 80 H HN -0.035 nan 8.280 nan 0.000 0.537 81 F N 1.100 121.022 119.950 -0.047 0.000 2.359 81 F HA 0.289 4.823 4.527 0.013 0.000 0.370 81 F C 0.162 175.985 175.800 0.038 0.000 1.077 81 F CA -0.701 57.283 58.000 -0.026 0.000 1.136 81 F CB 1.279 40.225 39.000 -0.090 0.000 1.387 81 F HN -0.106 nan 8.300 nan 0.000 0.468 82 S N 0.913 116.710 115.700 0.162 0.000 2.562 82 S HA 0.245 4.723 4.470 0.012 0.000 0.275 82 S C 1.089 175.760 174.600 0.118 0.000 1.281 82 S CA -0.474 57.812 58.200 0.143 0.000 1.045 82 S CB 1.083 64.335 63.200 0.086 0.000 0.962 82 S HN 0.513 nan 8.310 nan 0.000 0.503 83 S N 2.677 118.440 115.700 0.104 0.000 2.603 83 S HA 0.017 4.494 4.470 0.012 0.000 0.220 83 S C 1.512 176.107 174.600 -0.008 0.000 0.967 83 S CA 0.334 58.537 58.200 0.004 0.000 0.920 83 S CB -0.222 62.918 63.200 -0.099 0.000 0.773 83 S HN 0.860 nan 8.310 nan 0.000 0.529 84 E N 0.886 121.103 120.200 0.029 0.000 2.118 84 E HA -0.124 4.233 4.350 0.012 0.000 0.195 84 E C -0.080 176.520 176.600 0.000 0.000 0.992 84 E CA 1.051 57.465 56.400 0.022 0.000 0.804 84 E CB -0.006 29.716 29.700 0.036 0.000 0.741 84 E HN 0.380 nan 8.360 nan 0.000 0.458 85 C N 1.792 121.082 119.300 -0.016 0.000 3.003 85 C HA 0.378 4.845 4.460 0.012 0.000 0.241 85 C C -1.949 172.974 174.990 -0.111 0.000 1.224 85 C CA -1.005 57.984 59.018 -0.048 0.000 1.560 85 C CB 1.170 28.916 27.740 0.009 0.000 1.768 85 C HN 0.416 nan 8.230 nan 0.000 0.440 86 P HA 0.150 nan 4.420 nan 0.000 0.261 86 P C -0.169 176.977 177.300 -0.256 0.000 1.268 86 P CA 0.519 63.417 63.100 -0.336 0.000 0.833 86 P CB 0.351 31.730 31.700 -0.536 0.000 1.231 87 F N 0.114 119.945 119.950 -0.198 0.000 2.522 87 F HA 0.452 4.986 4.527 0.011 0.000 0.324 87 F C 0.782 176.492 175.800 -0.149 0.000 1.077 87 F CA -2.177 55.689 58.000 -0.223 0.000 0.944 87 F CB 0.882 39.661 39.000 -0.369 0.000 1.175 87 F HN -0.359 nan 8.300 nan 0.000 0.468 88 I N 4.864 125.486 120.570 0.087 0.000 2.359 88 I HA 0.350 4.527 4.170 0.012 0.000 0.294 88 I C -2.091 174.103 176.117 0.128 0.000 0.987 88 I CA -1.860 59.449 61.300 0.015 0.000 1.225 88 I CB 1.673 39.551 38.000 -0.203 0.000 1.366 88 I HN 0.355 nan 8.210 nan 0.000 0.466 89 P HA 0.195 nan 4.420 nan 0.000 0.276 89 P C 0.347 177.663 177.300 0.027 0.000 1.252 89 P CA -0.571 62.548 63.100 0.032 0.000 0.802 89 P CB 1.088 32.786 31.700 -0.003 0.000 1.035 90 R N 1.168 121.689 120.500 0.036 0.000 2.113 90 R HA -0.224 4.123 4.340 0.012 0.000 0.244 90 R C 2.171 178.495 176.300 0.040 0.000 1.142 90 R CA 2.500 58.626 56.100 0.043 0.000 0.953 90 R CB -0.401 29.934 30.300 0.058 0.000 0.860 90 R HN 0.651 nan 8.270 nan 0.000 0.438 91 E N -0.305 119.918 120.200 0.038 0.000 2.118 91 E HA -0.217 4.140 4.350 0.012 0.000 0.195 91 E C 1.801 178.437 176.600 0.060 0.000 0.992 91 E CA 1.380 57.809 56.400 0.049 0.000 0.804 91 E CB -0.312 29.413 29.700 0.042 0.000 0.741 91 E HN 0.435 nan 8.360 nan 0.000 0.458 92 A N 1.691 124.523 122.820 0.020 0.000 1.898 92 A HA 0.015 4.342 4.320 0.012 0.000 0.216 92 A C 2.574 180.128 177.584 -0.049 0.000 1.181 92 A CA 1.532 53.536 52.037 -0.055 0.000 0.620 92 A CB -1.281 17.613 19.000 -0.176 0.000 0.819 92 A HN 0.430 nan 8.150 nan 0.000 0.442 93 G N -0.354 108.447 108.800 0.000 0.000 2.440 93 G HA2 -0.234 3.733 3.960 0.012 0.000 0.218 93 G HA3 -0.234 3.733 3.960 0.012 0.000 0.218 93 G C 1.435 176.334 174.900 -0.003 0.000 1.154 93 G CA 1.057 46.116 45.100 -0.068 0.000 0.767 93 G HN 0.661 nan 8.290 nan 0.000 0.552 94 E N 0.448 120.675 120.200 0.045 0.000 2.072 94 E HA -0.006 4.352 4.350 0.012 0.000 0.191 94 E C 2.900 179.571 176.600 0.117 0.000 0.985 94 E CA 0.740 57.182 56.400 0.071 0.000 0.801 94 E CB -0.171 29.570 29.700 0.068 0.000 0.750 94 E HN 0.412 nan 8.360 nan 0.000 0.452 95 A N 0.810 123.734 122.820 0.174 0.000 2.067 95 A HA -0.132 4.195 4.320 0.012 0.000 0.219 95 A C 0.854 178.655 177.584 0.361 0.000 1.158 95 A CA 0.346 52.543 52.037 0.267 0.000 0.661 95 A CB -0.486 18.743 19.000 0.382 0.000 0.801 95 A HN 0.336 nan 8.150 nan 0.000 0.452 96 Y N 1.760 122.145 120.300 0.142 0.000 2.496 96 Y HA 0.264 4.821 4.550 0.012 0.000 0.334 96 Y C 0.314 176.240 175.900 0.042 0.000 1.080 96 Y CA -0.069 58.082 58.100 0.085 0.000 1.355 96 Y CB 0.636 38.934 38.460 -0.270 0.000 1.193 96 Y HN 0.412 nan 8.280 nan 0.000 0.523 97 D N 4.464 124.712 120.400 -0.254 0.000 2.620 97 D HA 0.024 4.671 4.640 0.012 0.000 0.260 97 D C -0.620 175.634 176.300 -0.077 0.000 1.367 97 D CA -0.319 53.606 54.000 -0.125 0.000 0.805 97 D CB -0.621 40.211 40.800 0.054 0.000 1.096 97 D HN 0.159 nan 8.370 nan 0.000 0.488 98 F N 1.327 120.904 119.950 -0.622 0.000 2.553 98 F HA 0.283 4.817 4.527 0.012 0.000 0.356 98 F C 1.201 176.851 175.800 -0.250 0.000 1.142 98 F CA -0.899 56.880 58.000 -0.368 0.000 1.322 98 F CB 0.388 39.137 39.000 -0.418 0.000 1.126 98 F HN -0.090 nan 8.300 nan 0.000 0.599 99 I N 4.883 125.455 120.570 0.003 0.000 2.404 99 I HA 0.220 4.398 4.170 0.012 0.000 0.293 99 I C -1.893 174.235 176.117 0.018 0.000 0.992 99 I CA -1.697 59.557 61.300 -0.076 0.000 1.149 99 I CB 2.313 40.162 38.000 -0.252 0.000 1.315 99 I HN 0.322 nan 8.210 nan 0.000 0.446 100 P HA 0.067 nan 4.420 nan 0.000 0.268 100 P C 1.107 178.535 177.300 0.214 0.000 1.329 100 P CA 0.109 63.264 63.100 0.092 0.000 0.899 100 P CB 0.072 31.850 31.700 0.131 0.000 1.378 101 T N -3.074 111.603 114.554 0.204 0.000 3.007 101 T HA -0.101 4.256 4.350 0.012 0.000 0.270 101 T C 1.535 176.276 174.700 0.069 0.000 1.107 101 T CA 1.411 63.612 62.100 0.169 0.000 1.118 101 T CB -0.914 68.136 68.868 0.304 0.000 0.889 101 T HN 0.194 nan 8.240 nan 0.000 0.506 102 S N 0.053 115.790 115.700 0.062 0.000 2.572 102 S HA 0.443 4.920 4.470 0.012 0.000 0.228 102 S C 0.345 174.961 174.600 0.027 0.000 0.963 102 S CA -0.821 57.392 58.200 0.022 0.000 0.939 102 S CB -0.495 62.675 63.200 -0.050 0.000 0.804 102 S HN 0.443 nan 8.310 nan 0.000 0.480 103 M N 1.837 121.489 119.600 0.088 0.000 2.528 103 M HA 0.524 5.011 4.480 0.012 0.000 0.321 103 M C -1.169 175.248 176.300 0.196 0.000 1.153 103 M CA -0.635 54.719 55.300 0.089 0.000 0.951 103 M CB 1.537 34.143 32.600 0.010 0.000 1.705 103 M HN -0.006 nan 8.290 nan 0.000 0.451 104 D N 2.174 122.651 120.400 0.127 0.000 2.217 104 D HA 0.487 5.134 4.640 0.012 0.000 0.248 104 D C -2.428 173.850 176.300 -0.037 0.000 1.008 104 D CA -1.245 52.829 54.000 0.123 0.000 0.914 104 D CB 1.352 42.254 40.800 0.170 0.000 1.182 104 D HN 0.158 nan 8.370 nan 0.000 0.451 105 P HA 0.078 nan 4.420 nan 0.000 0.269 105 P C -1.755 175.427 177.300 -0.197 0.000 1.215 105 P CA -0.794 62.067 63.100 -0.398 0.000 0.780 105 P CB 0.220 31.367 31.700 -0.921 0.000 0.898 106 P HA -0.058 nan 4.420 nan 0.000 0.227 106 P C 1.262 178.545 177.300 -0.029 0.000 1.161 106 P CA 1.012 64.066 63.100 -0.077 0.000 0.788 106 P CB 0.192 31.884 31.700 -0.013 0.000 0.822 107 E N 0.498 120.713 120.200 0.024 0.000 2.118 107 E HA -0.226 4.131 4.350 0.012 0.000 0.195 107 E C 2.212 178.923 176.600 0.185 0.000 0.992 107 E CA 0.797 57.263 56.400 0.109 0.000 0.804 107 E CB -0.197 29.585 29.700 0.137 0.000 0.741 107 E HN 0.130 nan 8.360 nan 0.000 0.458 108 Q N 0.846 120.700 119.800 0.090 0.000 2.135 108 Q HA -0.240 4.107 4.340 0.012 0.000 0.204 108 Q C 2.033 178.076 176.000 0.071 0.000 0.981 108 Q CA 1.476 57.333 55.803 0.089 0.000 0.856 108 Q CB -0.062 28.636 28.738 -0.066 0.000 0.902 108 Q HN 0.290 nan 8.270 nan 0.000 0.425 109 R N -0.106 120.380 120.500 -0.024 0.000 2.113 109 R HA -0.192 4.155 4.340 0.012 0.000 0.244 109 R C 2.447 178.726 176.300 -0.034 0.000 1.142 109 R CA 2.097 58.162 56.100 -0.058 0.000 0.953 109 R CB -0.266 29.987 30.300 -0.079 0.000 0.860 109 R HN 0.448 nan 8.270 nan 0.000 0.438 110 Q N -0.735 119.034 119.800 -0.051 0.000 2.245 110 Q HA -0.053 4.294 4.340 0.012 0.000 0.201 110 Q C 1.848 177.746 176.000 -0.169 0.000 0.955 110 Q CA 0.902 56.623 55.803 -0.138 0.000 0.870 110 Q CB 0.080 28.686 28.738 -0.220 0.000 0.945 110 Q HN 0.292 nan 8.270 nan 0.000 0.461 111 F N 0.750 120.679 119.950 -0.035 0.000 2.146 111 F HA -0.122 4.412 4.527 0.012 0.000 0.298 111 F C 2.551 178.337 175.800 -0.022 0.000 1.096 111 F CA 1.132 59.119 58.000 -0.022 0.000 1.275 111 F CB -0.196 38.797 39.000 -0.012 0.000 1.008 111 F HN -0.010 nan 8.300 nan 0.000 0.480 112 R N 0.677 121.265 120.500 0.147 0.000 2.091 112 R HA -0.179 4.168 4.340 0.012 0.000 0.238 112 R C 2.310 178.626 176.300 0.027 0.000 1.136 112 R CA 1.401 57.538 56.100 0.061 0.000 0.959 112 R CB -0.517 29.780 30.300 -0.007 0.000 0.856 112 R HN 0.254 nan 8.270 nan 0.000 0.437 113 A N 1.105 123.923 122.820 -0.003 0.000 1.902 113 A HA -0.174 4.153 4.320 0.012 0.000 0.217 113 A C 2.036 179.611 177.584 -0.015 0.000 1.181 113 A CA 1.348 53.373 52.037 -0.021 0.000 0.623 113 A CB -0.574 18.398 19.000 -0.046 0.000 0.818 113 A HN 0.410 nan 8.150 nan 0.000 0.443 114 L N -0.329 120.886 121.223 -0.014 0.000 2.027 114 L HA 0.015 4.362 4.340 0.012 0.000 0.206 114 L C 2.655 179.539 176.870 0.023 0.000 1.074 114 L CA 2.178 57.013 54.840 -0.007 0.000 0.745 114 L CB -0.853 41.195 42.059 -0.018 0.000 0.898 114 L HN 0.320 nan 8.230 nan 0.000 0.433 115 A N -0.350 122.501 122.820 0.052 0.000 1.940 115 A HA -0.293 4.035 4.320 0.012 0.000 0.219 115 A C 2.181 179.788 177.584 0.039 0.000 1.176 115 A CA 1.931 54.002 52.037 0.057 0.000 0.631 115 A CB -1.091 17.954 19.000 0.075 0.000 0.814 115 A HN 0.632 nan 8.150 nan 0.000 0.446 116 N N -0.257 118.459 118.700 0.028 0.000 2.289 116 N HA -0.172 4.575 4.740 0.012 0.000 0.184 116 N C 1.801 177.319 175.510 0.014 0.000 1.016 116 N CA 1.620 54.683 53.050 0.021 0.000 0.872 116 N CB -0.314 38.181 38.487 0.013 0.000 0.973 116 N HN 0.648 nan 8.380 nan 0.000 0.433 117 Q N -0.758 119.045 119.800 0.005 0.000 2.226 117 Q HA -0.085 4.263 4.340 0.012 0.000 0.204 117 Q C 1.762 177.761 176.000 -0.001 0.000 0.975 117 Q CA 1.531 57.332 55.803 -0.003 0.000 0.866 117 Q CB 0.148 28.880 28.738 -0.010 0.000 0.915 117 Q HN 0.512 nan 8.270 nan 0.000 0.440 118 V N -3.352 116.567 119.914 0.008 0.000 3.565 118 V HA 0.073 4.201 4.120 0.012 0.000 0.260 118 V C 1.529 177.631 176.094 0.013 0.000 1.231 118 V CA 0.570 62.873 62.300 0.004 0.000 1.100 118 V CB 0.531 32.358 31.823 0.006 0.000 0.807 118 V HN 0.222 nan 8.190 nan 0.000 0.454 119 V N -2.264 117.667 119.914 0.027 0.000 3.502 119 V HA 0.671 4.798 4.120 0.012 0.000 0.288 119 V C 1.259 177.380 176.094 0.044 0.000 1.461 119 V CA 0.322 62.643 62.300 0.036 0.000 1.029 119 V CB -0.625 31.228 31.823 0.050 0.000 0.843 119 V HN 0.449 nan 8.190 nan 0.000 0.438 120 G N 0.059 108.883 108.800 0.040 0.000 2.683 120 G HA2 0.243 4.210 3.960 0.012 0.000 0.260 120 G HA3 0.243 4.210 3.960 0.012 0.000 0.260 120 G C 0.551 175.466 174.900 0.025 0.000 1.238 120 G CA 0.325 45.458 45.100 0.056 0.000 0.934 120 G HN 0.216 nan 8.290 nan 0.000 0.534 121 M N 0.617 120.190 119.600 -0.045 0.000 2.108 121 M HA -0.012 4.475 4.480 0.012 0.000 0.261 121 M C -0.257 175.994 176.300 -0.082 0.000 1.066 121 M CA 1.833 57.043 55.300 -0.151 0.000 1.107 121 M CB -0.887 31.499 32.600 -0.356 0.000 1.356 121 M HN 0.326 nan 8.290 nan 0.000 0.406 122 P HA -0.099 nan 4.420 nan 0.000 0.217 122 P C 1.719 179.003 177.300 -0.026 0.000 1.150 122 P CA 1.232 64.307 63.100 -0.042 0.000 0.832 122 P CB -0.160 31.518 31.700 -0.037 0.000 0.787 123 V N -0.537 119.365 119.914 -0.019 0.000 2.407 123 V HA -0.191 3.936 4.120 0.012 0.000 0.248 123 V C 2.440 178.530 176.094 -0.006 0.000 1.055 123 V CA 1.666 63.959 62.300 -0.012 0.000 1.049 123 V CB -1.157 30.660 31.823 -0.009 0.000 0.662 123 V HN -0.023 nan 8.190 nan 0.000 0.455 124 V N 0.147 120.062 119.914 0.001 0.000 2.307 124 V HA -0.233 3.895 4.120 0.012 0.000 0.245 124 V C 2.296 178.395 176.094 0.009 0.000 1.045 124 V CA 2.130 64.438 62.300 0.014 0.000 1.024 124 V CB -0.744 31.100 31.823 0.036 0.000 0.651 124 V HN 0.518 nan 8.190 nan 0.000 0.449 125 D N 0.101 120.497 120.400 -0.006 0.000 2.158 125 D HA -0.224 4.423 4.640 0.012 0.000 0.197 125 D C 2.126 178.426 176.300 0.001 0.000 0.995 125 D CA 1.688 55.685 54.000 -0.005 0.000 0.846 125 D CB -0.224 40.565 40.800 -0.019 0.000 0.941 125 D HN 0.537 nan 8.370 nan 0.000 0.456 126 K N 0.116 120.514 120.400 -0.003 0.000 2.103 126 K HA -0.084 4.244 4.320 0.012 0.000 0.204 126 K C 1.714 178.316 176.600 0.003 0.000 1.052 126 K CA 0.564 56.849 56.287 -0.003 0.000 0.945 126 K CB -0.031 32.463 32.500 -0.009 0.000 0.722 126 K HN -0.025 nan 8.250 nan 0.000 0.443 127 L N 1.788 123.014 121.223 0.005 0.000 2.492 127 L HA 0.016 4.364 4.340 0.012 0.000 0.223 127 L C 2.013 178.899 176.870 0.026 0.000 1.132 127 L CA 1.158 56.003 54.840 0.008 0.000 0.850 127 L CB -0.364 41.695 42.059 0.000 0.000 0.966 127 L HN 0.308 nan 8.230 nan 0.000 0.454 128 E N 0.368 120.588 120.200 0.033 0.000 2.068 128 E HA -0.312 4.046 4.350 0.012 0.000 0.207 128 E C 2.066 178.702 176.600 0.060 0.000 1.032 128 E CA 2.123 58.553 56.400 0.050 0.000 0.839 128 E CB -0.291 29.435 29.700 0.042 0.000 0.758 128 E HN 0.420 nan 8.360 nan 0.000 0.457 129 N N -0.575 118.153 118.700 0.046 0.000 2.270 129 N HA -0.117 4.630 4.740 0.012 0.000 0.181 129 N C 1.877 177.420 175.510 0.055 0.000 1.016 129 N CA 0.917 53.996 53.050 0.049 0.000 0.870 129 N CB -0.073 38.434 38.487 0.034 0.000 0.979 129 N HN 0.041 nan 8.380 nan 0.000 0.431 130 R N 0.902 121.429 120.500 0.046 0.000 2.092 130 R HA 0.129 4.476 4.340 0.012 0.000 0.231 130 R C 2.166 178.510 176.300 0.073 0.000 1.119 130 R CA 0.659 56.786 56.100 0.045 0.000 0.970 130 R CB -0.224 30.089 30.300 0.021 0.000 0.864 130 R HN 0.231 nan 8.270 nan 0.000 0.440 131 I N 0.147 120.770 120.570 0.088 0.000 2.226 131 I HA -0.282 3.895 4.170 0.012 0.000 0.245 131 I C 2.525 178.792 176.117 0.252 0.000 1.100 131 I CA 1.119 62.514 61.300 0.158 0.000 1.374 131 I CB -0.330 37.758 38.000 0.148 0.000 1.057 131 I HN 0.307 nan 8.210 nan 0.000 0.413 132 Q N 1.207 121.111 119.800 0.173 0.000 2.050 132 Q HA -0.241 4.106 4.340 0.012 0.000 0.202 132 Q C 1.981 178.062 176.000 0.134 0.000 0.980 132 Q CA 1.844 57.739 55.803 0.153 0.000 0.840 132 Q CB -0.021 28.779 28.738 0.103 0.000 0.898 132 Q HN 0.565 nan 8.270 nan 0.000 0.424 133 E N 0.263 120.528 120.200 0.108 0.000 2.110 133 E HA -0.189 4.168 4.350 0.012 0.000 0.193 133 E C 2.002 178.665 176.600 0.105 0.000 0.988 133 E CA 0.971 57.423 56.400 0.086 0.000 0.804 133 E CB -0.118 29.619 29.700 0.061 0.000 0.745 133 E HN 0.161 nan 8.360 nan 0.000 0.458 134 L N 0.965 122.277 121.223 0.148 0.000 2.027 134 L HA -0.087 4.260 4.340 0.012 0.000 0.206 134 L C 2.193 179.182 176.870 0.200 0.000 1.074 134 L CA 2.027 56.975 54.840 0.180 0.000 0.745 134 L CB -0.757 41.437 42.059 0.224 0.000 0.898 134 L HN 0.051 nan 8.230 nan 0.000 0.433 135 A N -1.149 121.824 122.820 0.254 0.000 1.883 135 A HA -0.304 4.023 4.320 0.012 0.000 0.217 135 A C 2.554 180.230 177.584 0.153 0.000 1.186 135 A CA 1.882 54.008 52.037 0.148 0.000 0.624 135 A CB -1.682 17.397 19.000 0.133 0.000 0.822 135 A HN 0.691 nan 8.150 nan 0.000 0.444 136 C N 0.311 119.674 119.300 0.104 0.000 2.413 136 C HA -0.132 4.335 4.460 0.012 0.000 0.276 136 C C 3.408 178.424 174.990 0.042 0.000 1.236 136 C CA 2.097 61.146 59.018 0.052 0.000 1.735 136 C CB -1.318 26.446 27.740 0.041 0.000 2.031 136 C HN 0.766 nan 8.230 nan 0.000 0.474 137 S N 0.641 116.375 115.700 0.057 0.000 2.368 137 S HA -0.119 4.358 4.470 0.012 0.000 0.225 137 S C 1.807 176.436 174.600 0.049 0.000 1.030 137 S CA 1.800 60.026 58.200 0.044 0.000 0.999 137 S CB -0.835 62.391 63.200 0.044 0.000 0.844 137 S HN 0.675 nan 8.310 nan 0.000 0.459 138 L N 0.787 122.053 121.223 0.071 0.000 2.017 138 L HA -0.023 4.324 4.340 0.012 0.000 0.208 138 L C 2.674 179.622 176.870 0.130 0.000 1.073 138 L CA 1.450 56.346 54.840 0.093 0.000 0.745 138 L CB -0.578 41.502 42.059 0.036 0.000 0.894 138 L HN 0.302 nan 8.230 nan 0.000 0.432 139 I N -0.443 120.197 120.570 0.116 0.000 2.226 139 I HA -0.260 3.918 4.170 0.012 0.000 0.245 139 I C 2.587 178.621 176.117 -0.139 0.000 1.100 139 I CA 1.039 62.285 61.300 -0.089 0.000 1.374 139 I CB -0.198 37.666 38.000 -0.225 0.000 1.057 139 I HN 0.257 nan 8.210 nan 0.000 0.413 140 E N 1.150 121.310 120.200 -0.068 0.000 2.153 140 E HA -0.203 4.154 4.350 0.012 0.000 0.194 140 E C 2.218 178.812 176.600 -0.010 0.000 0.988 140 E CA 1.708 58.076 56.400 -0.053 0.000 0.811 140 E CB -0.193 29.490 29.700 -0.029 0.000 0.746 140 E HN 0.491 nan 8.360 nan 0.000 0.466 141 S N -0.445 115.265 115.700 0.017 0.000 2.399 141 S HA -0.109 4.368 4.470 0.012 0.000 0.231 141 S C 1.989 176.630 174.600 0.068 0.000 1.022 141 S CA 1.135 59.359 58.200 0.040 0.000 0.983 141 S CB -0.400 62.827 63.200 0.046 0.000 0.803 141 S HN 0.349 nan 8.310 nan 0.000 0.480 142 L N 0.487 121.762 121.223 0.087 0.000 2.249 142 L HA 0.214 4.562 4.340 0.012 0.000 0.207 142 L C 3.021 180.068 176.870 0.295 0.000 1.090 142 L CA 0.602 55.558 54.840 0.193 0.000 0.802 142 L CB -0.504 41.705 42.059 0.250 0.000 0.947 142 L HN 0.292 nan 8.230 nan 0.000 0.453 143 R N 1.151 121.722 120.500 0.120 0.000 2.112 143 R HA -0.185 4.163 4.340 0.012 0.000 0.242 143 R C -0.651 175.856 176.300 0.346 0.000 1.137 143 R CA 2.155 58.337 56.100 0.137 0.000 0.944 143 R CB -1.136 29.103 30.300 -0.102 0.000 0.857 143 R HN 0.254 nan 8.270 nan 0.000 0.435 144 P HA -0.023 nan 4.420 nan 0.000 0.241 144 P C 0.333 177.672 177.300 0.064 0.000 1.191 144 P CA 0.910 64.084 63.100 0.122 0.000 0.771 144 P CB 0.082 31.818 31.700 0.060 0.000 0.929 145 Q N -0.399 119.436 119.800 0.058 0.000 2.230 145 Q HA 0.072 4.420 4.340 0.012 0.000 0.202 145 Q C 1.566 177.372 176.000 -0.322 0.000 0.963 145 Q CA 0.943 56.697 55.803 -0.081 0.000 0.866 145 Q CB -0.506 28.207 28.738 -0.040 0.000 0.931 145 Q HN 0.273 nan 8.270 nan 0.000 0.452 146 G N 1.650 110.059 108.800 -0.652 0.000 2.168 146 G HA2 -0.319 3.648 3.960 0.012 0.000 0.263 146 G HA3 -0.319 3.648 3.960 0.012 0.000 0.263 146 G C -0.038 173.898 174.900 -1.607 0.000 0.977 146 G CA 0.854 45.129 45.100 -1.375 0.000 0.659 146 G HN 0.475 nan 8.290 nan 0.000 0.533 147 Q N -1.639 117.322 119.800 -1.399 0.000 2.578 147 Q HA 0.648 4.995 4.340 0.012 0.000 0.284 147 Q C -0.359 175.480 176.000 -0.268 0.000 0.960 147 Q CA -0.733 54.593 55.803 -0.795 0.000 0.809 147 Q CB 1.655 30.182 28.738 -0.352 0.000 1.462 147 Q HN 1.394 nan 8.270 nan 0.000 0.392 148 C N -0.377 118.974 119.300 0.085 0.000 3.306 148 C HA 0.677 5.144 4.460 0.012 0.000 0.335 148 C C -1.465 173.650 174.990 0.208 0.000 1.382 148 C CA -0.934 58.220 59.018 0.227 0.000 1.254 148 C CB 1.379 29.389 27.740 0.450 0.000 1.555 148 C HN 0.978 nan 8.230 nan 0.000 0.463 149 N N 0.706 119.502 118.700 0.159 0.000 2.500 149 N HA 0.250 4.998 4.740 0.012 0.000 0.236 149 N C 0.147 175.754 175.510 0.162 0.000 1.022 149 N CA -1.123 52.013 53.050 0.142 0.000 0.935 149 N CB 0.253 38.788 38.487 0.081 0.000 1.147 149 N HN 0.780 nan 8.380 nan 0.000 0.512 150 F N 3.476 123.463 119.950 0.062 0.000 2.120 150 F HA -0.222 4.312 4.527 0.012 0.000 0.300 150 F C 1.759 177.576 175.800 0.028 0.000 1.095 150 F CA 1.755 59.764 58.000 0.014 0.000 1.249 150 F CB -0.305 38.584 39.000 -0.185 0.000 0.995 150 F HN 0.413 nan 8.300 nan 0.000 0.480 151 T N -0.434 114.145 114.554 0.041 0.000 2.708 151 T HA -0.247 4.111 4.350 0.012 0.000 0.266 151 T C 1.690 176.327 174.700 -0.105 0.000 1.037 151 T CA 1.768 63.839 62.100 -0.050 0.000 1.146 151 T CB -0.356 68.520 68.868 0.012 0.000 0.865 151 T HN 0.317 nan 8.240 nan 0.000 0.435 152 E N 0.980 121.152 120.200 -0.047 0.000 2.112 152 E HA -0.097 4.260 4.350 0.012 0.000 0.190 152 E C 1.536 178.107 176.600 -0.047 0.000 0.979 152 E CA 1.098 57.477 56.400 -0.034 0.000 0.814 152 E CB -0.083 29.618 29.700 0.002 0.000 0.762 152 E HN 0.330 nan 8.360 nan 0.000 0.460 153 D N -1.577 118.799 120.400 -0.040 0.000 2.355 153 D HA -0.006 4.641 4.640 0.012 0.000 0.206 153 D C 0.863 177.155 176.300 -0.014 0.000 1.010 153 D CA 0.498 54.502 54.000 0.007 0.000 0.875 153 D CB 0.248 41.105 40.800 0.095 0.000 0.966 153 D HN 0.256 nan 8.370 nan 0.000 0.512 154 Y N 0.576 120.686 120.300 -0.317 0.000 2.769 154 Y HA 0.371 4.927 4.550 0.012 0.000 0.266 154 Y C 2.097 177.739 175.900 -0.430 0.000 1.091 154 Y CA 0.704 58.562 58.100 -0.404 0.000 1.272 154 Y CB -0.096 37.997 38.460 -0.612 0.000 1.469 154 Y HN -0.133 nan 8.280 nan 0.000 0.475 155 A N 0.764 123.287 122.820 -0.496 0.000 1.873 155 A HA -0.108 4.219 4.320 0.012 0.000 0.215 155 A C 1.962 179.489 177.584 -0.096 0.000 1.186 155 A CA 1.851 53.749 52.037 -0.232 0.000 0.616 155 A CB -0.557 18.327 19.000 -0.193 0.000 0.823 155 A HN 0.540 nan 8.150 nan 0.000 0.442 156 E N -0.603 119.530 120.200 -0.112 0.000 2.072 156 E HA -0.118 4.239 4.350 0.012 0.000 0.191 156 E C -0.467 176.105 176.600 -0.047 0.000 0.985 156 E CA 1.438 57.804 56.400 -0.057 0.000 0.801 156 E CB -1.275 28.395 29.700 -0.051 0.000 0.750 156 E HN 0.475 nan 8.360 nan 0.000 0.452 157 P HA -0.080 nan 4.420 nan 0.000 0.229 157 P C 1.136 178.425 177.300 -0.018 0.000 1.160 157 P CA 0.661 63.731 63.100 -0.049 0.000 0.777 157 P CB -0.107 31.551 31.700 -0.069 0.000 0.814 158 F N 2.356 122.158 119.950 -0.248 0.000 2.094 158 F HA 0.055 4.588 4.527 0.011 0.000 0.291 158 F C -0.953 174.793 175.800 -0.089 0.000 1.109 158 F CA 0.889 58.739 58.000 -0.251 0.000 1.221 158 F CB -1.624 37.107 39.000 -0.448 0.000 1.014 158 F HN -0.059 nan 8.300 nan 0.000 0.473 159 P HA -0.117 nan 4.420 nan 0.000 0.220 159 P C 2.324 179.572 177.300 -0.087 0.000 1.152 159 P CA 1.453 64.425 63.100 -0.213 0.000 0.812 159 P CB -0.151 31.509 31.700 -0.066 0.000 0.792 160 I N -0.247 120.301 120.570 -0.036 0.000 2.286 160 I HA -0.223 3.955 4.170 0.012 0.000 0.248 160 I C 2.592 178.740 176.117 0.052 0.000 1.115 160 I CA 1.352 62.665 61.300 0.023 0.000 1.392 160 I CB 0.001 38.002 38.000 0.001 0.000 1.065 160 I HN -0.198 nan 8.210 nan 0.000 0.418 161 R N 0.306 120.798 120.500 -0.014 0.000 2.092 161 R HA -0.093 4.254 4.340 0.012 0.000 0.231 161 R C 2.217 178.492 176.300 -0.041 0.000 1.119 161 R CA 1.490 57.581 56.100 -0.016 0.000 0.970 161 R CB -0.203 30.086 30.300 -0.018 0.000 0.864 161 R HN 0.400 nan 8.270 nan 0.000 0.440 162 I N -0.355 120.149 120.570 -0.110 0.000 2.252 162 I HA -0.279 3.898 4.170 0.012 0.000 0.245 162 I C 2.019 178.121 176.117 -0.026 0.000 1.102 162 I CA 1.080 62.310 61.300 -0.118 0.000 1.385 162 I CB -0.238 37.618 38.000 -0.241 0.000 1.064 162 I HN 0.105 nan 8.210 nan 0.000 0.414 163 F N 1.407 121.303 119.950 -0.090 0.000 2.134 163 F HA -0.276 4.258 4.527 0.011 0.000 0.299 163 F C 2.495 178.281 175.800 -0.023 0.000 1.097 163 F CA 1.628 59.600 58.000 -0.047 0.000 1.264 163 F CB -0.143 38.836 39.000 -0.035 0.000 1.001 163 F HN -0.058 nan 8.300 nan 0.000 0.479 164 M N -0.247 119.353 119.600 -0.000 0.000 2.108 164 M HA -0.193 4.294 4.480 0.012 0.000 0.261 164 M C 2.295 178.507 176.300 -0.148 0.000 1.066 164 M CA 1.416 56.677 55.300 -0.065 0.000 1.107 164 M CB -1.776 30.842 32.600 0.031 0.000 1.356 164 M HN 0.370 nan 8.290 nan 0.000 0.406 165 L N 0.464 121.617 121.223 -0.116 0.000 1.994 165 L HA -0.146 4.202 4.340 0.012 0.000 0.208 165 L C 2.297 179.072 176.870 -0.159 0.000 1.071 165 L CA 1.671 56.446 54.840 -0.107 0.000 0.745 165 L CB -0.861 41.155 42.059 -0.072 0.000 0.892 165 L HN 0.208 nan 8.230 nan 0.000 0.431 166 L N -0.399 120.693 121.223 -0.219 0.000 2.013 166 L HA -0.232 4.115 4.340 0.012 0.000 0.212 166 L C 2.348 179.026 176.870 -0.320 0.000 1.073 166 L CA 1.586 56.275 54.840 -0.251 0.000 0.753 166 L CB -0.672 41.224 42.059 -0.271 0.000 0.890 166 L HN 0.435 nan 8.230 nan 0.000 0.432 167 A N -0.876 121.629 122.820 -0.526 0.000 2.275 167 A HA 0.301 4.629 4.320 0.012 0.000 0.212 167 A C 1.523 178.972 177.584 -0.225 0.000 1.201 167 A CA 0.526 52.282 52.037 -0.469 0.000 0.843 167 A CB -0.412 18.078 19.000 -0.850 0.000 0.873 167 A HN 0.506 nan 8.150 nan 0.000 0.492 168 G N -0.210 108.487 108.800 -0.172 0.000 2.323 168 G HA2 -0.232 3.735 3.960 0.012 0.000 0.292 168 G HA3 -0.232 3.735 3.960 0.012 0.000 0.292 168 G C -0.041 174.830 174.900 -0.048 0.000 1.040 168 G CA 0.637 45.684 45.100 -0.089 0.000 0.942 168 G HN 0.477 nan 8.290 nan 0.000 0.506 169 L N 0.253 121.454 121.223 -0.038 0.000 2.343 169 L HA 0.523 4.870 4.340 0.012 0.000 0.275 169 L C -1.631 175.269 176.870 0.050 0.000 1.056 169 L CA -2.419 52.448 54.840 0.046 0.000 0.804 169 L CB 1.423 43.561 42.059 0.132 0.000 1.203 169 L HN -0.040 nan 8.230 nan 0.000 0.440 170 P HA 0.080 nan 4.420 nan 0.000 0.279 170 P C 0.234 177.573 177.300 0.065 0.000 1.239 170 P CA -0.362 62.772 63.100 0.056 0.000 0.789 170 P CB 0.861 32.596 31.700 0.058 0.000 0.933 171 E N 2.106 122.333 120.200 0.044 0.000 2.130 171 E HA -0.248 4.110 4.350 0.012 0.000 0.196 171 E C 1.298 177.927 176.600 0.048 0.000 0.998 171 E CA 1.208 57.632 56.400 0.041 0.000 0.806 171 E CB 0.209 29.926 29.700 0.028 0.000 0.738 171 E HN 0.506 nan 8.360 nan 0.000 0.459 172 E N 0.307 120.535 120.200 0.048 0.000 2.338 172 E HA -0.188 4.170 4.350 0.012 0.000 0.197 172 E C 0.988 177.630 176.600 0.070 0.000 1.007 172 E CA 0.820 57.249 56.400 0.048 0.000 0.849 172 E CB -0.180 29.542 29.700 0.037 0.000 0.774 172 E HN 0.235 nan 8.360 nan 0.000 0.506 173 D N 0.819 121.279 120.400 0.100 0.000 2.347 173 D HA 0.092 4.739 4.640 0.012 0.000 0.215 173 D C 1.900 178.259 176.300 0.099 0.000 0.976 173 D CA 0.106 54.192 54.000 0.143 0.000 0.884 173 D CB -0.102 40.839 40.800 0.235 0.000 0.915 173 D HN 0.231 nan 8.370 nan 0.000 0.526 174 I N 1.354 121.967 120.570 0.072 0.000 2.118 174 I HA -0.239 3.938 4.170 0.012 0.000 0.241 174 I C -0.603 175.536 176.117 0.037 0.000 1.070 174 I CA 1.313 62.641 61.300 0.046 0.000 1.327 174 I CB -1.162 36.862 38.000 0.040 0.000 1.034 174 I HN 0.029 nan 8.210 nan 0.000 0.405 175 P HA -0.191 nan 4.420 nan 0.000 0.217 175 P C 1.449 178.805 177.300 0.094 0.000 1.150 175 P CA 1.564 64.699 63.100 0.058 0.000 0.832 175 P CB -0.079 31.651 31.700 0.050 0.000 0.787 176 H N -0.782 118.286 119.070 -0.003 0.000 2.357 176 H HA -0.079 4.484 4.556 0.012 0.000 0.301 176 H C 1.734 177.048 175.328 -0.023 0.000 1.082 176 H CA 1.246 57.297 56.048 0.005 0.000 1.342 176 H CB -0.879 28.877 29.762 -0.011 0.000 1.389 176 H HN -0.123 nan 8.280 nan 0.000 0.511 177 L N 0.554 121.658 121.223 -0.198 0.000 2.093 177 L HA -0.034 4.313 4.340 0.012 0.000 0.208 177 L C 2.230 178.975 176.870 -0.207 0.000 1.085 177 L CA 1.630 56.259 54.840 -0.351 0.000 0.755 177 L CB -0.834 41.042 42.059 -0.306 0.000 0.904 177 L HN 0.157 nan 8.230 nan 0.000 0.435 178 K N -0.953 119.390 120.400 -0.094 0.000 2.063 178 K HA -0.290 4.037 4.320 0.012 0.000 0.208 178 K C 2.260 178.831 176.600 -0.048 0.000 1.048 178 K CA 2.034 58.287 56.287 -0.056 0.000 0.928 178 K CB -0.922 31.573 32.500 -0.010 0.000 0.713 178 K HN 0.443 nan 8.250 nan 0.000 0.442 179 Y N 0.510 120.728 120.300 -0.138 0.000 2.128 179 Y HA -0.174 4.383 4.550 0.012 0.000 0.284 179 Y C 1.670 177.471 175.900 -0.165 0.000 1.154 179 Y CA 1.968 59.992 58.100 -0.126 0.000 1.149 179 Y CB -0.162 38.239 38.460 -0.098 0.000 0.976 179 Y HN 0.034 nan 8.280 nan 0.000 0.505 180 L N -0.128 120.879 121.223 -0.360 0.000 2.056 180 L HA -0.184 4.163 4.340 0.012 0.000 0.207 180 L C 2.679 179.358 176.870 -0.318 0.000 1.078 180 L CA 1.850 56.432 54.840 -0.430 0.000 0.749 180 L CB -1.026 40.816 42.059 -0.362 0.000 0.901 180 L HN 0.433 nan 8.230 nan 0.000 0.433 181 T N -4.136 110.277 114.554 -0.234 0.000 2.812 181 T HA -0.146 4.211 4.350 0.012 0.000 0.264 181 T C 1.525 176.143 174.700 -0.136 0.000 1.042 181 T CA 1.097 63.105 62.100 -0.153 0.000 1.140 181 T CB -0.365 68.427 68.868 -0.126 0.000 0.870 181 T HN 0.141 nan 8.240 nan 0.000 0.445 182 D N 1.480 121.789 120.400 -0.152 0.000 2.133 182 D HA -0.114 4.534 4.640 0.012 0.000 0.195 182 D C 2.412 178.616 176.300 -0.159 0.000 0.997 182 D CA 1.091 55.014 54.000 -0.127 0.000 0.840 182 D CB -0.415 40.322 40.800 -0.103 0.000 0.947 182 D HN 0.519 nan 8.370 nan 0.000 0.452 183 Q N -0.552 119.085 119.800 -0.272 0.000 2.152 183 Q HA -0.173 4.174 4.340 0.012 0.000 0.206 183 Q C 2.141 178.040 176.000 -0.170 0.000 0.985 183 Q CA 1.042 56.676 55.803 -0.281 0.000 0.863 183 Q CB -0.122 28.351 28.738 -0.442 0.000 0.904 183 Q HN 0.391 nan 8.270 nan 0.000 0.422 184 M N -0.306 119.211 119.600 -0.139 0.000 2.325 184 M HA -0.087 4.401 4.480 0.012 0.000 0.265 184 M C 1.883 178.197 176.300 0.023 0.000 1.094 184 M CA 1.723 56.990 55.300 -0.054 0.000 1.161 184 M CB 0.269 32.839 32.600 -0.050 0.000 1.358 184 M HN 0.156 nan 8.290 nan 0.000 0.446 185 T N -2.517 112.030 114.554 -0.012 0.000 3.022 185 T HA 0.243 4.600 4.350 0.012 0.000 0.250 185 T C 0.525 175.210 174.700 -0.026 0.000 1.060 185 T CA -0.176 61.916 62.100 -0.012 0.000 1.013 185 T CB 0.002 68.865 68.868 -0.008 0.000 0.982 185 T HN 0.289 nan 8.240 nan 0.000 0.508 186 R N 2.619 123.098 120.500 -0.035 0.000 2.983 186 R HA 0.397 4.744 4.340 0.012 0.000 0.300 186 R C -2.780 173.497 176.300 -0.037 0.000 1.367 186 R CA -1.665 54.418 56.100 -0.029 0.000 1.564 186 R CB 0.510 30.793 30.300 -0.028 0.000 1.314 186 R HN 0.364 nan 8.270 nan 0.000 0.622 187 P HA 0.045 nan 4.420 nan 0.000 0.271 187 P C -0.440 176.834 177.300 -0.044 0.000 1.216 187 P CA -0.051 63.022 63.100 -0.046 0.000 0.776 187 P CB 1.123 32.794 31.700 -0.048 0.000 0.881 188 D N 0.677 121.053 120.400 -0.041 0.000 2.398 188 D HA 0.139 4.786 4.640 0.012 0.000 0.210 188 D C 1.302 177.581 176.300 -0.034 0.000 1.094 188 D CA 0.224 54.205 54.000 -0.032 0.000 0.839 188 D CB -0.248 40.539 40.800 -0.021 0.000 0.963 188 D HN 0.604 nan 8.370 nan 0.000 0.506 189 G N 0.523 109.299 108.800 -0.041 0.000 2.176 189 G HA2 -0.352 3.616 3.960 0.012 0.000 0.232 189 G HA3 -0.352 3.616 3.960 0.012 0.000 0.232 189 G C 1.201 176.085 174.900 -0.027 0.000 0.986 189 G CA 0.701 45.777 45.100 -0.040 0.000 0.643 189 G HN 0.643 nan 8.290 nan 0.000 0.522 190 S N -0.327 115.358 115.700 -0.024 0.000 2.461 190 S HA 0.410 4.887 4.470 0.012 0.000 0.228 190 S C 1.128 175.717 174.600 -0.017 0.000 1.005 190 S CA 1.341 59.532 58.200 -0.015 0.000 0.942 190 S CB -0.263 62.932 63.200 -0.009 0.000 0.776 190 S HN 1.557 nan 8.310 nan 0.000 0.514 191 M N 0.710 120.294 119.600 -0.026 0.000 2.470 191 M HA 0.524 5.011 4.480 0.012 0.000 0.285 191 M C -0.566 175.720 176.300 -0.023 0.000 1.213 191 M CA -0.839 54.444 55.300 -0.028 0.000 0.901 191 M CB 1.617 34.191 32.600 -0.043 0.000 1.718 191 M HN 0.052 nan 8.290 nan 0.000 0.469 192 T N -0.777 113.769 114.554 -0.013 0.000 2.802 192 T HA 0.190 4.547 4.350 0.012 0.000 0.305 192 T C 0.650 175.365 174.700 0.025 0.000 1.053 192 T CA -0.194 61.917 62.100 0.019 0.000 1.058 192 T CB 0.710 69.595 68.868 0.028 0.000 0.988 192 T HN 0.692 nan 8.240 nan 0.000 0.539 193 F N 1.767 121.686 119.950 -0.051 0.000 2.120 193 F HA -0.045 4.489 4.527 0.012 0.000 0.300 193 F C 2.542 178.311 175.800 -0.051 0.000 1.095 193 F CA 1.910 59.876 58.000 -0.056 0.000 1.249 193 F CB -0.911 38.068 39.000 -0.036 0.000 0.995 193 F HN 0.758 nan 8.300 nan 0.000 0.480 194 A N 0.192 122.951 122.820 -0.101 0.000 1.892 194 A HA -0.261 4.066 4.320 0.012 0.000 0.218 194 A C 2.073 179.522 177.584 -0.226 0.000 1.188 194 A CA 2.111 54.044 52.037 -0.173 0.000 0.631 194 A CB -0.999 18.005 19.000 0.007 0.000 0.822 194 A HN 0.605 nan 8.150 nan 0.000 0.447 195 E N -0.442 119.670 120.200 -0.147 0.000 2.077 195 E HA -0.091 4.266 4.350 0.012 0.000 0.193 195 E C 2.325 178.816 176.600 -0.181 0.000 0.989 195 E CA 0.984 57.312 56.400 -0.119 0.000 0.800 195 E CB -0.294 29.366 29.700 -0.065 0.000 0.746 195 E HN 0.631 nan 8.360 nan 0.000 0.452 196 A N 1.587 124.255 122.820 -0.253 0.000 1.898 196 A HA -0.222 4.105 4.320 0.012 0.000 0.216 196 A C 2.059 179.416 177.584 -0.379 0.000 1.181 196 A CA 1.519 53.385 52.037 -0.284 0.000 0.620 196 A CB -0.352 18.487 19.000 -0.268 0.000 0.819 196 A HN 0.057 nan 8.150 nan 0.000 0.442 197 K N -0.482 119.553 120.400 -0.608 0.000 2.057 197 K HA -0.177 4.151 4.320 0.012 0.000 0.207 197 K C 1.833 178.103 176.600 -0.551 0.000 1.049 197 K CA 1.503 57.360 56.287 -0.715 0.000 0.931 197 K CB -0.116 31.801 32.500 -0.972 0.000 0.714 197 K HN 0.401 nan 8.250 nan 0.000 0.440 198 E N 0.385 120.406 120.200 -0.297 0.000 2.077 198 E HA -0.171 4.186 4.350 0.012 0.000 0.193 198 E C 1.979 178.571 176.600 -0.013 0.000 0.989 198 E CA 1.168 57.526 56.400 -0.070 0.000 0.800 198 E CB -0.290 29.406 29.700 -0.007 0.000 0.746 198 E HN 0.420 nan 8.360 nan 0.000 0.452 199 A N 1.371 124.157 122.820 -0.058 0.000 1.908 199 A HA -0.183 4.144 4.320 0.012 0.000 0.218 199 A C 2.261 179.857 177.584 0.020 0.000 1.181 199 A CA 1.405 53.442 52.037 -0.001 0.000 0.627 199 A CB -0.606 18.373 19.000 -0.036 0.000 0.818 199 A HN 0.238 nan 8.150 nan 0.000 0.445 200 L N -1.632 119.550 121.223 -0.070 0.000 2.027 200 L HA -0.115 4.232 4.340 0.012 0.000 0.206 200 L C 2.272 179.245 176.870 0.171 0.000 1.074 200 L CA 1.846 56.677 54.840 -0.015 0.000 0.745 200 L CB -0.843 41.152 42.059 -0.107 0.000 0.898 200 L HN 0.448 nan 8.230 nan 0.000 0.433 201 Y N 0.219 120.567 120.300 0.080 0.000 2.274 201 Y HA -0.214 4.343 4.550 0.012 0.000 0.290 201 Y C 2.464 178.416 175.900 0.087 0.000 1.145 201 Y CA 1.037 59.184 58.100 0.079 0.000 1.203 201 Y CB -1.076 37.417 38.460 0.054 0.000 0.984 201 Y HN 0.320 nan 8.280 nan 0.000 0.533 202 D N -1.398 119.153 120.400 0.252 0.000 2.178 202 D HA -0.217 4.430 4.640 0.012 0.000 0.201 202 D C 2.021 178.446 176.300 0.208 0.000 0.980 202 D CA 1.130 55.243 54.000 0.188 0.000 0.842 202 D CB -0.589 40.308 40.800 0.162 0.000 0.948 202 D HN 0.437 nan 8.370 nan 0.000 0.472 203 Y N 1.058 121.443 120.300 0.143 0.000 2.184 203 Y HA -0.066 4.491 4.550 0.012 0.000 0.290 203 Y C 2.114 178.088 175.900 0.123 0.000 1.129 203 Y CA 1.201 59.393 58.100 0.152 0.000 1.144 203 Y CB -0.285 38.273 38.460 0.162 0.000 0.995 203 Y HN -0.116 nan 8.280 nan 0.000 0.513 204 L N -0.422 120.903 121.223 0.170 0.000 2.156 204 L HA -0.172 4.175 4.340 0.012 0.000 0.208 204 L C 2.368 179.225 176.870 -0.021 0.000 1.095 204 L CA 0.983 55.861 54.840 0.064 0.000 0.770 204 L CB -0.489 41.687 42.059 0.195 0.000 0.914 204 L HN 0.282 nan 8.230 nan 0.000 0.439 205 I N 0.250 120.826 120.570 0.011 0.000 2.118 205 I HA -0.249 3.928 4.170 0.012 0.000 0.241 205 I C -0.285 175.805 176.117 -0.045 0.000 1.070 205 I CA 1.741 63.029 61.300 -0.019 0.000 1.327 205 I CB -1.341 36.661 38.000 0.002 0.000 1.034 205 I HN 0.227 nan 8.210 nan 0.000 0.405 206 P HA -0.125 nan 4.420 nan 0.000 0.218 206 P C 1.793 179.041 177.300 -0.087 0.000 1.149 206 P CA 1.524 64.583 63.100 -0.069 0.000 0.817 206 P CB -0.046 31.608 31.700 -0.077 0.000 0.785 207 I N -1.386 119.106 120.570 -0.129 0.000 2.286 207 I HA -0.178 3.999 4.170 0.012 0.000 0.245 207 I C 2.269 178.346 176.117 -0.066 0.000 1.104 207 I CA 1.175 62.404 61.300 -0.118 0.000 1.397 207 I CB -0.496 37.399 38.000 -0.176 0.000 1.072 207 I HN -0.134 nan 8.210 nan 0.000 0.417 208 I N 0.798 121.336 120.570 -0.054 0.000 2.226 208 I HA -0.313 3.864 4.170 0.012 0.000 0.245 208 I C 2.699 178.795 176.117 -0.034 0.000 1.100 208 I CA 1.537 62.815 61.300 -0.035 0.000 1.374 208 I CB -0.379 37.601 38.000 -0.033 0.000 1.057 208 I HN 0.309 nan 8.210 nan 0.000 0.413 209 E N 0.907 121.084 120.200 -0.038 0.000 2.058 209 E HA -0.303 4.054 4.350 0.012 0.000 0.194 209 E C 2.161 178.744 176.600 -0.030 0.000 0.997 209 E CA 1.526 57.907 56.400 -0.031 0.000 0.801 209 E CB -0.042 29.640 29.700 -0.031 0.000 0.746 209 E HN 0.544 nan 8.360 nan 0.000 0.450 210 Q N -0.217 119.561 119.800 -0.036 0.000 2.124 210 Q HA -0.107 4.241 4.340 0.012 0.000 0.202 210 Q C 2.130 178.113 176.000 -0.028 0.000 0.977 210 Q CA 1.481 57.264 55.803 -0.033 0.000 0.850 210 Q CB 0.020 28.735 28.738 -0.039 0.000 0.901 210 Q HN 0.193 nan 8.270 nan 0.000 0.429 211 R N -0.445 120.038 120.500 -0.029 0.000 2.300 211 R HA 0.125 4.472 4.340 0.012 0.000 0.199 211 R C 1.808 178.094 176.300 -0.022 0.000 0.920 211 R CA 0.105 56.190 56.100 -0.025 0.000 1.046 211 R CB 0.255 30.539 30.300 -0.026 0.000 0.984 211 R HN 0.092 nan 8.270 nan 0.000 0.493 212 R N 0.269 120.756 120.500 -0.021 0.000 2.127 212 R HA -0.019 4.328 4.340 0.012 0.000 0.217 212 R C 2.182 178.471 176.300 -0.018 0.000 1.074 212 R CA 0.810 56.899 56.100 -0.019 0.000 0.991 212 R CB 0.105 30.394 30.300 -0.018 0.000 0.895 212 R HN 0.189 nan 8.270 nan 0.000 0.450 213 Q N 1.096 120.885 119.800 -0.018 0.000 2.033 213 Q HA -0.040 4.307 4.340 0.012 0.000 0.196 213 Q C -0.086 175.904 176.000 -0.017 0.000 0.970 213 Q CA 1.198 56.991 55.803 -0.017 0.000 0.828 213 Q CB 0.491 29.219 28.738 -0.017 0.000 0.895 213 Q HN 0.059 nan 8.270 nan 0.000 0.440 214 K N 2.128 122.517 120.400 -0.018 0.000 2.562 214 K HA 0.380 4.707 4.320 0.012 0.000 0.206 214 K C -2.535 174.053 176.600 -0.020 0.000 1.033 214 K CA -1.661 54.615 56.287 -0.018 0.000 1.029 214 K CB 1.748 34.238 32.500 -0.017 0.000 1.393 214 K HN 0.197 nan 8.250 nan 0.000 0.539 215 P HA 0.066 nan 4.420 nan 0.000 0.275 215 P C -0.007 177.280 177.300 -0.021 0.000 1.228 215 P CA -0.039 63.048 63.100 -0.021 0.000 0.786 215 P CB 1.465 33.153 31.700 -0.020 0.000 0.927 216 G N 0.562 109.347 108.800 -0.024 0.000 2.940 216 G HA2 0.453 4.420 3.960 0.012 0.000 0.164 216 G HA3 0.453 4.420 3.960 0.012 0.000 0.164 216 G C 0.227 175.110 174.900 -0.027 0.000 1.326 216 G CA -0.133 44.952 45.100 -0.025 0.000 1.020 216 G HN 0.496 nan 8.290 nan 0.000 0.586 217 T N -1.173 113.363 114.554 -0.030 0.000 3.182 217 T HA 0.232 4.589 4.350 0.012 0.000 0.277 217 T C 0.173 174.849 174.700 -0.041 0.000 1.013 217 T CA 0.089 62.170 62.100 -0.032 0.000 0.900 217 T CB -0.295 68.556 68.868 -0.028 0.000 1.098 217 T HN 0.551 nan 8.240 nan 0.000 0.543 218 D N 0.894 121.265 120.400 -0.048 0.000 2.377 218 D HA 0.348 4.995 4.640 0.012 0.000 0.245 218 D C 1.453 177.713 176.300 -0.067 0.000 1.196 218 D CA -0.255 53.704 54.000 -0.069 0.000 0.962 218 D CB 1.377 42.130 40.800 -0.077 0.000 1.127 218 D HN 0.103 nan 8.370 nan 0.000 0.471 219 A N 0.893 123.657 122.820 -0.094 0.000 1.940 219 A HA -0.146 4.181 4.320 0.012 0.000 0.219 219 A C 2.333 179.896 177.584 -0.035 0.000 1.176 219 A CA 1.065 53.062 52.037 -0.068 0.000 0.631 219 A CB -0.745 18.197 19.000 -0.096 0.000 0.814 219 A HN 0.654 nan 8.150 nan 0.000 0.446 220 I N -0.695 119.850 120.570 -0.042 0.000 2.286 220 I HA -0.178 3.999 4.170 0.012 0.000 0.245 220 I C 2.652 178.762 176.117 -0.012 0.000 1.104 220 I CA 1.249 62.545 61.300 -0.007 0.000 1.397 220 I CB -0.285 37.716 38.000 0.001 0.000 1.072 220 I HN 0.217 nan 8.210 nan 0.000 0.417 221 S N 0.987 116.673 115.700 -0.024 0.000 2.356 221 S HA -0.133 4.344 4.470 0.012 0.000 0.223 221 S C 2.018 176.607 174.600 -0.018 0.000 1.032 221 S CA 1.347 59.534 58.200 -0.022 0.000 1.005 221 S CB -0.306 62.878 63.200 -0.027 0.000 0.867 221 S HN 0.310 nan 8.310 nan 0.000 0.449 222 I N 0.908 121.466 120.570 -0.020 0.000 2.179 222 I HA -0.151 4.026 4.170 0.012 0.000 0.242 222 I C 2.205 178.317 176.117 -0.009 0.000 1.088 222 I CA 0.911 62.201 61.300 -0.017 0.000 1.357 222 I CB -0.452 37.536 38.000 -0.019 0.000 1.051 222 I HN 0.142 nan 8.210 nan 0.000 0.409 223 V N 0.939 120.853 119.914 0.001 0.000 2.307 223 V HA -0.269 3.858 4.120 0.012 0.000 0.245 223 V C 2.615 178.717 176.094 0.014 0.000 1.045 223 V CA 2.057 64.367 62.300 0.016 0.000 1.024 223 V CB -0.900 30.943 31.823 0.034 0.000 0.651 223 V HN 0.504 nan 8.190 nan 0.000 0.449 224 A N -0.272 122.551 122.820 0.005 0.000 2.121 224 A HA -0.107 4.221 4.320 0.012 0.000 0.218 224 A C 1.678 179.259 177.584 -0.005 0.000 1.154 224 A CA 1.366 53.403 52.037 0.001 0.000 0.679 224 A CB -0.370 18.626 19.000 -0.007 0.000 0.795 224 A HN 0.628 nan 8.150 nan 0.000 0.458 225 N N -0.063 118.631 118.700 -0.010 0.000 2.234 225 N HA 0.123 4.870 4.740 0.012 0.000 0.227 225 N C 0.610 176.107 175.510 -0.022 0.000 1.151 225 N CA 0.428 53.469 53.050 -0.016 0.000 0.865 225 N CB 0.758 39.235 38.487 -0.018 0.000 1.066 225 N HN 0.377 nan 8.380 nan 0.000 0.515 226 G N 0.187 108.974 108.800 -0.022 0.000 2.599 226 G HA2 0.242 4.209 3.960 0.012 0.000 0.264 226 G HA3 0.242 4.209 3.960 0.012 0.000 0.264 226 G C -0.147 174.719 174.900 -0.057 0.000 1.200 226 G CA -0.212 44.865 45.100 -0.038 0.000 0.896 226 G HN 0.048 nan 8.290 nan 0.000 0.536 227 Q N -0.808 118.945 119.800 -0.078 0.000 2.312 227 Q HA 0.508 4.855 4.340 0.012 0.000 0.263 227 Q C -0.653 175.246 176.000 -0.168 0.000 0.995 227 Q CA -0.699 55.044 55.803 -0.101 0.000 0.853 227 Q CB 2.394 31.084 28.738 -0.079 0.000 1.300 227 Q HN 0.508 nan 8.270 nan 0.000 0.448 228 V N -0.485 119.295 119.914 -0.223 0.000 2.760 228 V HA 0.431 4.558 4.120 0.012 0.000 0.309 228 V C -0.187 175.735 176.094 -0.286 0.000 1.077 228 V CA -1.165 60.906 62.300 -0.382 0.000 0.910 228 V CB 1.862 33.198 31.823 -0.813 0.000 1.008 228 V HN 0.844 nan 8.190 nan 0.000 0.424 229 N N 2.705 121.253 118.700 -0.253 0.000 2.707 229 N HA -0.225 4.522 4.740 0.012 0.000 0.253 229 N C 1.280 176.734 175.510 -0.093 0.000 0.998 229 N CA 2.055 55.017 53.050 -0.146 0.000 0.751 229 N CB -1.133 37.284 38.487 -0.116 0.000 0.920 229 N HN 2.079 nan 8.380 nan 0.000 0.539 230 G N -1.646 107.101 108.800 -0.090 0.000 2.284 230 G HA2 -0.345 3.622 3.960 0.012 0.000 0.230 230 G HA3 -0.345 3.622 3.960 0.012 0.000 0.230 230 G C 0.128 174.994 174.900 -0.057 0.000 1.021 230 G CA 0.698 45.761 45.100 -0.061 0.000 0.619 230 G HN 0.841 nan 8.290 nan 0.000 0.510 231 R N -0.074 120.387 120.500 -0.065 0.000 2.905 231 R HA 0.792 5.140 4.340 0.012 0.000 0.260 231 R C -3.349 172.917 176.300 -0.057 0.000 1.086 231 R CA -2.393 53.678 56.100 -0.048 0.000 0.978 231 R CB -0.323 29.959 30.300 -0.030 0.000 1.215 231 R HN 0.120 nan 8.270 nan 0.000 0.480 232 P HA 0.143 nan 4.420 nan 0.000 0.275 232 P C -0.301 176.984 177.300 -0.024 0.000 1.227 232 P CA -0.343 62.737 63.100 -0.035 0.000 0.781 232 P CB 0.510 32.197 31.700 -0.022 0.000 0.906 233 I N 2.313 122.870 120.570 -0.022 0.000 2.752 233 I HA 0.011 4.188 4.170 0.012 0.000 0.287 233 I C 0.834 176.971 176.117 0.034 0.000 1.188 233 I CA 0.278 61.593 61.300 0.024 0.000 1.427 233 I CB 0.621 38.646 38.000 0.042 0.000 1.365 233 I HN 0.425 nan 8.210 nan 0.000 0.585 234 T N 2.444 117.032 114.554 0.057 0.000 2.849 234 T HA 0.162 4.519 4.350 0.012 0.000 0.284 234 T C 1.070 175.776 174.700 0.011 0.000 1.004 234 T CA -0.404 61.713 62.100 0.028 0.000 1.021 234 T CB 1.486 70.370 68.868 0.027 0.000 1.013 234 T HN 0.664 nan 8.240 nan 0.000 0.527 235 S N 0.366 116.059 115.700 -0.011 0.000 2.382 235 S HA -0.111 4.367 4.470 0.012 0.000 0.228 235 S C 1.678 176.243 174.600 -0.058 0.000 1.027 235 S CA 1.485 59.667 58.200 -0.030 0.000 0.991 235 S CB -0.654 62.527 63.200 -0.033 0.000 0.823 235 S HN 0.969 nan 8.310 nan 0.000 0.469 236 D N 1.072 121.435 120.400 -0.062 0.000 2.084 236 D HA -0.146 4.501 4.640 0.012 0.000 0.194 236 D C 1.898 178.132 176.300 -0.111 0.000 0.990 236 D CA 1.414 55.351 54.000 -0.104 0.000 0.826 236 D CB -0.110 40.647 40.800 -0.072 0.000 0.971 236 D HN 0.440 nan 8.370 nan 0.000 0.453 237 E N -0.183 119.992 120.200 -0.042 0.000 2.077 237 E HA -0.123 4.234 4.350 0.012 0.000 0.193 237 E C 2.165 178.760 176.600 -0.008 0.000 0.989 237 E CA 0.953 57.342 56.400 -0.019 0.000 0.800 237 E CB -0.195 29.584 29.700 0.132 0.000 0.746 237 E HN 0.384 nan 8.360 nan 0.000 0.452 238 A N 1.803 124.628 122.820 0.008 0.000 1.902 238 A HA -0.266 4.061 4.320 0.012 0.000 0.217 238 A C 2.079 179.636 177.584 -0.045 0.000 1.181 238 A CA 1.785 53.824 52.037 0.004 0.000 0.623 238 A CB -0.453 18.549 19.000 0.003 0.000 0.818 238 A HN 0.112 nan 8.150 nan 0.000 0.443 239 K N -0.353 119.983 120.400 -0.107 0.000 2.032 239 K HA -0.187 4.140 4.320 0.012 0.000 0.209 239 K C 2.182 178.663 176.600 -0.198 0.000 1.048 239 K CA 1.668 57.844 56.287 -0.184 0.000 0.927 239 K CB -0.197 32.097 32.500 -0.344 0.000 0.712 239 K HN 0.433 nan 8.250 nan 0.000 0.441 240 R N -0.153 120.224 120.500 -0.205 0.000 2.148 240 R HA 0.013 4.360 4.340 0.012 0.000 0.227 240 R C 2.388 178.603 176.300 -0.141 0.000 1.103 240 R CA 1.476 57.518 56.100 -0.097 0.000 0.983 240 R CB -0.100 30.157 30.300 -0.070 0.000 0.874 240 R HN 0.298 nan 8.270 nan 0.000 0.451 241 M N -0.699 118.840 119.600 -0.102 0.000 2.193 241 M HA -0.143 4.344 4.480 0.012 0.000 0.265 241 M C 2.277 178.520 176.300 -0.095 0.000 1.071 241 M CA 1.176 56.435 55.300 -0.069 0.000 1.140 241 M CB -0.122 32.493 32.600 0.026 0.000 1.369 241 M HN 0.238 nan 8.290 nan 0.000 0.423 242 C N 0.423 119.690 119.300 -0.056 0.000 2.425 242 C HA -0.072 4.395 4.460 0.012 0.000 0.277 242 C C 2.872 177.801 174.990 -0.102 0.000 1.280 242 C CA 1.055 60.076 59.018 0.006 0.000 1.744 242 C CB -1.755 26.027 27.740 0.070 0.000 1.989 242 C HN 0.755 nan 8.230 nan 0.000 0.491 243 G N 0.410 109.061 108.800 -0.248 0.000 2.476 243 G HA2 -0.247 3.720 3.960 0.012 0.000 0.218 243 G HA3 -0.247 3.720 3.960 0.012 0.000 0.218 243 G C 1.521 175.904 174.900 -0.860 0.000 1.164 243 G CA 1.192 45.963 45.100 -0.547 0.000 0.768 243 G HN 0.483 nan 8.290 nan 0.000 0.560 244 L N 0.307 120.979 121.223 -0.919 0.000 2.072 244 L HA 0.190 4.537 4.340 0.012 0.000 0.205 244 L C 2.681 179.468 176.870 -0.140 0.000 1.079 244 L CA 1.233 55.833 54.840 -0.399 0.000 0.752 244 L CB -0.387 41.599 42.059 -0.121 0.000 0.906 244 L HN 0.207 nan 8.230 nan 0.000 0.436 245 L N -1.102 120.061 121.223 -0.100 0.000 2.131 245 L HA -0.208 4.139 4.340 0.012 0.000 0.210 245 L C 2.422 179.185 176.870 -0.178 0.000 1.092 245 L CA 0.962 55.818 54.840 0.026 0.000 0.759 245 L CB -0.684 41.494 42.059 0.199 0.000 0.903 245 L HN 0.385 nan 8.230 nan 0.000 0.435 246 L N 0.034 120.947 121.223 -0.518 0.000 1.988 246 L HA -0.117 4.231 4.340 0.012 0.000 0.207 246 L C 2.476 179.024 176.870 -0.537 0.000 1.071 246 L CA 2.082 56.238 54.840 -1.140 0.000 0.744 246 L CB -0.529 41.044 42.059 -0.810 0.000 0.893 246 L HN 0.154 nan 8.230 nan 0.000 0.433 247 V N -2.275 117.497 119.914 -0.235 0.000 2.719 247 V HA 0.118 4.245 4.120 0.012 0.000 0.252 247 V C 2.293 178.397 176.094 0.018 0.000 1.065 247 V CA 1.296 63.570 62.300 -0.043 0.000 1.086 247 V CB -1.757 30.175 31.823 0.181 0.000 0.700 247 V HN 0.433 nan 8.190 nan 0.000 0.467 248 G N 0.747 109.566 108.800 0.032 0.000 2.432 248 G HA2 -0.011 3.956 3.960 0.012 0.000 0.219 248 G HA3 -0.011 3.956 3.960 0.012 0.000 0.219 248 G C 1.376 176.315 174.900 0.065 0.000 1.135 248 G CA 0.717 45.871 45.100 0.091 0.000 0.767 248 G HN 0.820 nan 8.290 nan 0.000 0.550 249 G N -0.379 108.434 108.800 0.022 0.000 3.189 249 G HA2 0.372 4.339 3.960 0.012 0.000 0.225 249 G HA3 0.372 4.339 3.960 0.012 0.000 0.225 249 G C 1.293 176.208 174.900 0.025 0.000 1.159 249 G CA -0.181 44.942 45.100 0.038 0.000 0.763 249 G HN 0.366 nan 8.290 nan 0.000 0.549 250 L N -0.376 120.848 121.223 0.002 0.000 2.255 250 L HA 0.187 4.535 4.340 0.012 0.000 0.196 250 L C 2.113 178.999 176.870 0.026 0.000 1.202 250 L CA 0.437 55.275 54.840 -0.003 0.000 0.819 250 L CB -0.463 41.570 42.059 -0.043 0.000 1.006 250 L HN -0.084 nan 8.230 nan 0.000 0.480 251 D N 0.221 120.633 120.400 0.021 0.000 2.149 251 D HA -0.158 4.489 4.640 0.012 0.000 0.198 251 D C 2.182 178.513 176.300 0.051 0.000 0.990 251 D CA 1.895 55.909 54.000 0.023 0.000 0.839 251 D CB -0.281 40.523 40.800 0.007 0.000 0.948 251 D HN 0.438 nan 8.370 nan 0.000 0.460 252 T N -1.313 113.282 114.554 0.069 0.000 2.652 252 T HA -0.144 4.214 4.350 0.012 0.000 0.267 252 T C 2.199 176.999 174.700 0.166 0.000 1.039 252 T CA 1.317 63.477 62.100 0.099 0.000 1.153 252 T CB -0.851 68.069 68.868 0.088 0.000 0.863 252 T HN -0.003 nan 8.240 nan 0.000 0.428 253 V N 1.268 121.280 119.914 0.163 0.000 2.358 253 V HA -0.100 4.027 4.120 0.012 0.000 0.246 253 V C 2.967 179.203 176.094 0.236 0.000 1.047 253 V CA 1.200 63.642 62.300 0.237 0.000 1.035 253 V CB -0.670 31.274 31.823 0.202 0.000 0.658 253 V HN 0.380 nan 8.190 nan 0.000 0.452 254 V N 0.931 120.930 119.914 0.142 0.000 2.287 254 V HA -0.250 3.877 4.120 0.012 0.000 0.248 254 V C 2.293 178.417 176.094 0.050 0.000 1.053 254 V CA 2.323 64.679 62.300 0.093 0.000 1.027 254 V CB -0.823 31.017 31.823 0.028 0.000 0.646 254 V HN 0.576 nan 8.190 nan 0.000 0.447 255 N N -0.527 118.181 118.700 0.014 0.000 2.216 255 N HA -0.089 4.659 4.740 0.012 0.000 0.183 255 N C 1.578 177.008 175.510 -0.134 0.000 1.017 255 N CA 1.173 54.129 53.050 -0.156 0.000 0.861 255 N CB -0.472 37.944 38.487 -0.118 0.000 0.986 255 N HN 0.520 nan 8.380 nan 0.000 0.428 256 F N 1.739 121.711 119.950 0.037 0.000 2.113 256 F HA 0.048 4.582 4.527 0.012 0.000 0.297 256 F C 1.922 177.783 175.800 0.101 0.000 1.103 256 F CA 0.895 58.984 58.000 0.149 0.000 1.248 256 F CB -0.345 38.726 39.000 0.118 0.000 0.999 256 F HN -0.094 nan 8.300 nan 0.000 0.475 257 L N -0.499 120.737 121.223 0.022 0.000 2.079 257 L HA -0.270 4.077 4.340 0.012 0.000 0.210 257 L C 2.513 179.307 176.870 -0.127 0.000 1.081 257 L CA 1.541 56.380 54.840 -0.001 0.000 0.752 257 L CB -0.988 41.288 42.059 0.361 0.000 0.896 257 L HN 0.121 nan 8.230 nan 0.000 0.433 258 S N -0.478 115.180 115.700 -0.069 0.000 2.355 258 S HA -0.115 4.362 4.470 0.012 0.000 0.222 258 S C 1.768 176.133 174.600 -0.391 0.000 1.031 258 S CA 1.133 59.229 58.200 -0.173 0.000 0.993 258 S CB -0.343 62.754 63.200 -0.172 0.000 0.859 258 S HN 0.207 nan 8.310 nan 0.000 0.453 259 F N 2.306 122.010 119.950 -0.411 0.000 2.126 259 F HA -0.127 4.407 4.527 0.012 0.000 0.299 259 F C 2.789 178.055 175.800 -0.889 0.000 1.096 259 F CA 0.921 58.536 58.000 -0.642 0.000 1.255 259 F CB -1.107 37.519 39.000 -0.624 0.000 0.997 259 F HN 0.107 nan 8.300 nan 0.000 0.479 260 S N -0.497 114.811 115.700 -0.653 0.000 2.355 260 S HA -0.167 4.310 4.470 0.012 0.000 0.222 260 S C 2.106 176.476 174.600 -0.383 0.000 1.031 260 S CA 1.182 59.048 58.200 -0.557 0.000 0.993 260 S CB -0.222 62.635 63.200 -0.572 0.000 0.859 260 S HN 0.188 nan 8.310 nan 0.000 0.453 261 M N 1.188 120.463 119.600 -0.541 0.000 2.254 261 M HA 0.020 4.507 4.480 0.012 0.000 0.265 261 M C 2.166 178.263 176.300 -0.338 0.000 1.066 261 M CA 1.055 55.980 55.300 -0.626 0.000 1.123 261 M CB -1.203 30.549 32.600 -1.413 0.000 1.388 261 M HN 0.424 nan 8.290 nan 0.000 0.425 262 E N -0.028 119.995 120.200 -0.295 0.000 2.058 262 E HA -0.244 4.113 4.350 0.012 0.000 0.194 262 E C 1.980 178.519 176.600 -0.102 0.000 0.997 262 E CA 1.333 57.650 56.400 -0.139 0.000 0.801 262 E CB -0.194 29.469 29.700 -0.062 0.000 0.746 262 E HN 0.356 nan 8.360 nan 0.000 0.450 263 F N 1.352 121.123 119.950 -0.298 0.000 2.102 263 F HA -0.159 4.376 4.527 0.012 0.000 0.298 263 F C 1.952 177.678 175.800 -0.124 0.000 1.105 263 F CA 1.397 59.277 58.000 -0.201 0.000 1.239 263 F CB -0.262 38.581 39.000 -0.261 0.000 0.991 263 F HN 0.001 nan 8.300 nan 0.000 0.474 264 L N -0.099 120.992 121.223 -0.221 0.000 2.141 264 L HA -0.148 4.199 4.340 0.012 0.000 0.209 264 L C 2.767 179.381 176.870 -0.427 0.000 1.094 264 L CA 1.010 55.678 54.840 -0.286 0.000 0.763 264 L CB -1.158 40.891 42.059 -0.017 0.000 0.908 264 L HN 0.268 nan 8.230 nan 0.000 0.437 265 A N 0.081 122.734 122.820 -0.278 0.000 1.969 265 A HA -0.182 4.146 4.320 0.012 0.000 0.218 265 A C 2.239 179.657 177.584 -0.277 0.000 1.169 265 A CA 1.459 53.312 52.037 -0.305 0.000 0.635 265 A CB -0.222 18.798 19.000 0.034 0.000 0.810 265 A HN 0.329 nan 8.150 nan 0.000 0.445 266 K N -0.827 119.412 120.400 -0.268 0.000 2.400 266 K HA 0.122 4.449 4.320 0.012 0.000 0.194 266 K C 0.289 176.714 176.600 -0.292 0.000 1.033 266 K CA 0.477 56.632 56.287 -0.219 0.000 1.021 266 K CB 0.277 32.694 32.500 -0.138 0.000 0.808 266 K HN 0.234 nan 8.250 nan 0.000 0.505 267 S N 1.257 116.684 115.700 -0.454 0.000 2.269 267 S HA 0.252 4.730 4.470 0.012 0.000 0.194 267 S C -2.248 172.202 174.600 -0.250 0.000 1.547 267 S CA -1.858 56.105 58.200 -0.395 0.000 1.186 267 S CB 0.657 63.409 63.200 -0.746 0.000 1.069 267 S HN -0.101 nan 8.310 nan 0.000 0.473 268 P HA -0.154 nan 4.420 nan 0.000 0.216 268 P C 1.129 178.375 177.300 -0.090 0.000 1.150 268 P CA 1.235 64.244 63.100 -0.151 0.000 0.843 268 P CB 0.197 31.829 31.700 -0.113 0.000 0.787 269 E N -1.572 118.588 120.200 -0.067 0.000 2.106 269 E HA -0.200 4.157 4.350 0.012 0.000 0.192 269 E C 1.935 178.477 176.600 -0.096 0.000 0.984 269 E CA 1.084 57.436 56.400 -0.081 0.000 0.806 269 E CB -0.610 29.027 29.700 -0.106 0.000 0.750 269 E HN 0.490 nan 8.360 nan 0.000 0.458 270 H N 0.380 119.421 119.070 -0.048 0.000 2.395 270 H HA 0.058 4.621 4.556 0.011 0.000 0.299 270 H C 2.168 177.609 175.328 0.189 0.000 1.070 270 H CA 1.005 57.112 56.048 0.099 0.000 1.356 270 H CB 0.110 29.937 29.762 0.107 0.000 1.401 270 H HN -0.026 nan 8.280 nan 0.000 0.524 271 R N 0.188 120.764 120.500 0.127 0.000 2.080 271 R HA -0.205 4.142 4.340 0.012 0.000 0.236 271 R C 2.245 178.583 176.300 0.063 0.000 1.137 271 R CA 1.695 57.827 56.100 0.052 0.000 0.943 271 R CB -0.177 30.050 30.300 -0.121 0.000 0.846 271 R HN 0.261 nan 8.270 nan 0.000 0.431 272 Q N 0.956 120.770 119.800 0.025 0.000 2.124 272 Q HA -0.194 4.153 4.340 0.012 0.000 0.202 272 Q C 1.736 177.764 176.000 0.047 0.000 0.977 272 Q CA 1.814 57.629 55.803 0.020 0.000 0.850 272 Q CB -0.104 28.629 28.738 -0.008 0.000 0.901 272 Q HN 0.342 nan 8.270 nan 0.000 0.429 273 E N -0.600 119.645 120.200 0.075 0.000 2.070 273 E HA -0.203 4.155 4.350 0.012 0.000 0.197 273 E C 1.720 178.395 176.600 0.124 0.000 1.004 273 E CA 1.478 57.944 56.400 0.111 0.000 0.805 273 E CB -0.178 29.628 29.700 0.176 0.000 0.744 273 E HN 0.458 nan 8.360 nan 0.000 0.451 274 L N 0.307 121.615 121.223 0.142 0.000 2.240 274 L HA -0.075 4.272 4.340 0.012 0.000 0.211 274 L C 2.434 179.338 176.870 0.055 0.000 1.106 274 L CA 0.359 55.244 54.840 0.075 0.000 0.793 274 L CB -0.218 41.868 42.059 0.044 0.000 0.927 274 L HN 0.228 nan 8.230 nan 0.000 0.446 275 I N -0.041 120.566 120.570 0.060 0.000 2.202 275 I HA -0.249 3.928 4.170 0.012 0.000 0.242 275 I C 2.373 178.512 176.117 0.035 0.000 1.091 275 I CA 1.426 62.753 61.300 0.045 0.000 1.368 275 I CB -0.115 37.910 38.000 0.040 0.000 1.058 275 I HN 0.234 nan 8.210 nan 0.000 0.410 276 E N 0.032 120.254 120.200 0.037 0.000 2.216 276 E HA -0.090 4.267 4.350 0.012 0.000 0.192 276 E C 0.879 177.498 176.600 0.032 0.000 0.988 276 E CA 0.494 56.912 56.400 0.030 0.000 0.834 276 E CB 0.250 29.966 29.700 0.028 0.000 0.772 276 E HN 0.139 nan 8.360 nan 0.000 0.479 277 R N 0.461 120.985 120.500 0.041 0.000 2.681 277 R HA 0.127 4.474 4.340 0.012 0.000 0.277 277 R C -2.124 174.196 176.300 0.033 0.000 1.563 277 R CA -1.350 54.774 56.100 0.040 0.000 1.673 277 R CB 0.765 31.098 30.300 0.054 0.000 1.258 277 R HN -0.037 nan 8.270 nan 0.000 0.650 278 P HA -0.190 nan 4.420 nan 0.000 0.222 278 P C 0.526 177.835 177.300 0.015 0.000 1.147 278 P CA 0.984 64.095 63.100 0.019 0.000 0.790 278 P CB 0.391 32.103 31.700 0.021 0.000 0.780 279 E N 0.990 121.202 120.200 0.020 0.000 2.409 279 E HA -0.165 4.192 4.350 0.012 0.000 0.198 279 E C 1.532 178.143 176.600 0.019 0.000 1.024 279 E CA 0.767 57.179 56.400 0.021 0.000 0.861 279 E CB -0.643 29.072 29.700 0.025 0.000 0.788 279 E HN 0.309 nan 8.360 nan 0.000 0.521 280 R N 0.179 120.687 120.500 0.014 0.000 2.310 280 R HA 0.248 4.595 4.340 0.012 0.000 0.202 280 R C 2.232 178.495 176.300 -0.061 0.000 0.933 280 R CA 0.107 56.210 56.100 0.006 0.000 1.054 280 R CB -0.120 30.206 30.300 0.043 0.000 0.985 280 R HN 0.209 nan 8.270 nan 0.000 0.489 281 I N 1.382 121.916 120.570 -0.060 0.000 2.226 281 I HA -0.187 3.990 4.170 0.012 0.000 0.245 281 I C -0.839 175.241 176.117 -0.061 0.000 1.100 281 I CA 1.265 62.507 61.300 -0.096 0.000 1.374 281 I CB -0.885 37.089 38.000 -0.043 0.000 1.057 281 I HN 0.025 nan 8.210 nan 0.000 0.413 282 P HA -0.174 nan 4.420 nan 0.000 0.215 282 P C 1.478 178.795 177.300 0.029 0.000 1.153 282 P CA 1.790 64.906 63.100 0.027 0.000 0.853 282 P CB -0.006 31.718 31.700 0.041 0.000 0.788 283 A N -0.033 122.799 122.820 0.019 0.000 1.898 283 A HA -0.080 4.248 4.320 0.012 0.000 0.216 283 A C 2.320 179.921 177.584 0.027 0.000 1.181 283 A CA 1.968 54.034 52.037 0.048 0.000 0.620 283 A CB -1.607 17.436 19.000 0.071 0.000 0.819 283 A HN 0.176 nan 8.150 nan 0.000 0.442 284 A N -0.819 121.911 122.820 -0.151 0.000 1.908 284 A HA -0.252 4.076 4.320 0.012 0.000 0.218 284 A C 2.423 179.926 177.584 -0.134 0.000 1.181 284 A CA 1.825 53.580 52.037 -0.470 0.000 0.627 284 A CB -1.529 16.747 19.000 -1.208 0.000 0.818 284 A HN 0.929 nan 8.150 nan 0.000 0.445 285 C N -0.643 118.633 119.300 -0.040 0.000 2.413 285 C HA -0.150 4.317 4.460 0.012 0.000 0.276 285 C C 2.585 177.653 174.990 0.130 0.000 1.236 285 C CA 1.928 61.006 59.018 0.100 0.000 1.735 285 C CB -1.111 26.697 27.740 0.112 0.000 2.031 285 C HN 0.691 nan 8.230 nan 0.000 0.474 286 E N 0.610 120.874 120.200 0.107 0.000 2.077 286 E HA -0.190 4.168 4.350 0.012 0.000 0.193 286 E C 2.059 178.714 176.600 0.093 0.000 0.989 286 E CA 1.843 58.313 56.400 0.118 0.000 0.800 286 E CB -0.376 29.417 29.700 0.155 0.000 0.746 286 E HN 0.783 nan 8.360 nan 0.000 0.452 287 E N -0.170 120.110 120.200 0.134 0.000 2.150 287 E HA -0.106 4.251 4.350 0.012 0.000 0.193 287 E C 1.826 178.474 176.600 0.079 0.000 0.985 287 E CA 0.992 57.468 56.400 0.127 0.000 0.814 287 E CB -0.215 29.633 29.700 0.247 0.000 0.752 287 E HN 0.345 nan 8.360 nan 0.000 0.466 288 L N -0.146 121.189 121.223 0.187 0.000 2.156 288 L HA -0.063 4.284 4.340 0.012 0.000 0.208 288 L C 2.410 179.503 176.870 0.371 0.000 1.095 288 L CA 0.579 55.593 54.840 0.290 0.000 0.770 288 L CB -0.332 41.952 42.059 0.374 0.000 0.914 288 L HN 0.190 nan 8.230 nan 0.000 0.439 289 L N -0.392 120.932 121.223 0.168 0.000 2.079 289 L HA -0.228 4.119 4.340 0.012 0.000 0.210 289 L C 2.877 179.488 176.870 -0.430 0.000 1.081 289 L CA 1.229 55.880 54.840 -0.316 0.000 0.752 289 L CB -0.449 41.237 42.059 -0.623 0.000 0.896 289 L HN 0.275 nan 8.230 nan 0.000 0.433 290 R N 0.226 120.519 120.500 -0.345 0.000 2.057 290 R HA -0.196 4.152 4.340 0.012 0.000 0.229 290 R C 2.481 178.614 176.300 -0.280 0.000 1.136 290 R CA 1.527 57.460 56.100 -0.278 0.000 0.952 290 R CB -0.088 30.154 30.300 -0.098 0.000 0.848 290 R HN 0.075 nan 8.270 nan 0.000 0.430 291 R N -0.225 120.065 120.500 -0.351 0.000 2.115 291 R HA -0.054 4.294 4.340 0.012 0.000 0.226 291 R C 0.600 176.372 176.300 -0.879 0.000 1.100 291 R CA 1.470 57.166 56.100 -0.672 0.000 0.980 291 R CB -0.113 29.604 30.300 -0.972 0.000 0.875 291 R HN 0.222 nan 8.270 nan 0.000 0.445 292 F N 0.200 120.039 119.950 -0.186 0.000 2.850 292 F HA 0.432 4.966 4.527 0.012 0.000 0.306 292 F C 0.403 176.099 175.800 -0.173 0.000 1.162 292 F CA -0.543 57.287 58.000 -0.283 0.000 1.327 292 F CB -0.076 38.771 39.000 -0.256 0.000 0.953 292 F HN -0.147 nan 8.300 nan 0.000 0.507 293 S N 1.694 117.309 115.700 -0.143 0.000 2.558 293 S HA 0.190 4.668 4.470 0.012 0.000 0.287 293 S C 0.951 175.407 174.600 -0.240 0.000 1.321 293 S CA 0.175 58.242 58.200 -0.221 0.000 1.048 293 S CB 0.419 63.451 63.200 -0.281 0.000 0.844 293 S HN 0.563 nan 8.310 nan 0.000 0.512 294 L N 2.230 123.333 121.223 -0.199 0.000 3.689 294 L HA 0.550 4.897 4.340 0.012 0.000 0.344 294 L C -0.818 175.931 176.870 -0.200 0.000 1.221 294 L CA -0.508 54.238 54.840 -0.157 0.000 1.171 294 L CB 0.171 42.320 42.059 0.149 0.000 1.540 294 L HN 0.350 nan 8.230 nan 0.000 0.631 295 V N 2.040 121.826 119.914 -0.214 0.000 2.539 295 V HA 0.817 4.944 4.120 0.012 0.000 0.292 295 V C 0.360 176.318 176.094 -0.227 0.000 1.045 295 V CA 0.151 62.346 62.300 -0.176 0.000 0.945 295 V CB 1.427 33.186 31.823 -0.106 0.000 0.993 295 V HN 0.347 nan 8.190 nan 0.000 0.464 296 A N 3.310 126.023 122.820 -0.178 0.000 2.768 296 A HA 0.648 4.975 4.320 0.012 0.000 0.299 296 A C -0.596 177.001 177.584 0.021 0.000 1.171 296 A CA -0.651 51.322 52.037 -0.107 0.000 0.759 296 A CB 0.415 19.269 19.000 -0.244 0.000 1.267 296 A HN 0.849 nan 8.150 nan 0.000 0.421 297 D N 1.265 121.728 120.400 0.105 0.000 2.624 297 D HA 0.860 5.508 4.640 0.012 0.000 0.257 297 D C 0.556 176.967 176.300 0.185 0.000 1.167 297 D CA 0.088 54.193 54.000 0.175 0.000 1.086 297 D CB 1.107 42.068 40.800 0.268 0.000 1.210 297 D HN 0.825 nan 8.370 nan 0.000 0.631 298 G N -1.863 107.027 108.800 0.149 0.000 2.588 298 G HA2 0.534 4.502 3.960 0.012 0.000 0.281 298 G HA3 0.534 4.502 3.960 0.012 0.000 0.281 298 G C -1.191 173.743 174.900 0.056 0.000 1.223 298 G CA -0.738 44.410 45.100 0.081 0.000 0.871 298 G HN 0.470 nan 8.290 nan 0.000 0.492 299 R N -1.214 119.317 120.500 0.052 0.000 2.781 299 R HA 0.638 4.986 4.340 0.012 0.000 0.269 299 R C -1.478 174.908 176.300 0.144 0.000 1.025 299 R CA -0.728 55.432 56.100 0.100 0.000 0.914 299 R CB 1.683 32.075 30.300 0.154 0.000 1.236 299 R HN 0.628 nan 8.270 nan 0.000 0.465 300 I N 1.410 122.065 120.570 0.143 0.000 2.509 300 I HA 0.275 4.452 4.170 0.012 0.000 0.293 300 I C -0.586 175.603 176.117 0.121 0.000 1.020 300 I CA -1.057 60.331 61.300 0.145 0.000 1.088 300 I CB 1.288 39.347 38.000 0.098 0.000 1.267 300 I HN 0.238 nan 8.210 nan 0.000 0.430 301 L N 6.618 127.912 121.223 0.119 0.000 2.462 301 L HA 0.082 4.429 4.340 0.012 0.000 0.272 301 L C 1.625 178.489 176.870 -0.010 0.000 1.166 301 L CA 0.553 55.393 54.840 -0.001 0.000 0.880 301 L CB 0.926 43.012 42.059 0.044 0.000 1.142 301 L HN 0.811 nan 8.230 nan 0.000 0.473 302 T N -1.349 113.165 114.554 -0.067 0.000 3.067 302 T HA 0.043 4.400 4.350 0.012 0.000 0.261 302 T C 0.732 175.413 174.700 -0.032 0.000 1.110 302 T CA 0.519 62.593 62.100 -0.044 0.000 1.113 302 T CB 0.128 68.948 68.868 -0.080 0.000 0.917 302 T HN 0.638 nan 8.240 nan 0.000 0.499 303 S N -0.266 115.415 115.700 -0.031 0.000 2.611 303 S HA 0.446 4.924 4.470 0.012 0.000 0.268 303 S C -2.072 172.529 174.600 0.002 0.000 1.156 303 S CA -1.216 56.981 58.200 -0.006 0.000 0.817 303 S CB 1.003 64.207 63.200 0.007 0.000 1.122 303 S HN 0.079 nan 8.310 nan 0.000 0.466 304 D N 1.107 121.513 120.400 0.010 0.000 2.455 304 D HA 0.436 5.083 4.640 0.012 0.000 0.241 304 D C -0.845 175.493 176.300 0.063 0.000 1.138 304 D CA 1.014 55.023 54.000 0.015 0.000 0.877 304 D CB 0.052 40.851 40.800 -0.002 0.000 1.187 304 D HN 0.532 nan 8.370 nan 0.000 0.451 305 Y N 0.461 120.665 120.300 -0.160 0.000 2.436 305 Y HA 0.168 4.725 4.550 0.012 0.000 0.327 305 Y C -1.103 174.701 175.900 -0.160 0.000 1.138 305 Y CA -1.032 56.912 58.100 -0.260 0.000 1.042 305 Y CB 1.300 39.434 38.460 -0.543 0.000 1.302 305 Y HN 0.336 nan 8.280 nan 0.000 0.439 306 E N 5.868 125.776 120.200 -0.486 0.000 2.167 306 E HA 0.370 4.727 4.350 0.012 0.000 0.284 306 E C -1.904 174.226 176.600 -0.782 0.000 1.016 306 E CA -0.451 55.671 56.400 -0.463 0.000 0.817 306 E CB 0.623 30.170 29.700 -0.255 0.000 1.080 306 E HN 0.448 nan 8.360 nan 0.000 0.397 307 F N 5.470 125.019 119.950 -0.668 0.000 2.499 307 F HA 0.248 4.781 4.527 0.011 0.000 0.333 307 F C -0.466 175.227 175.800 -0.177 0.000 1.138 307 F CA -0.657 57.048 58.000 -0.492 0.000 0.945 307 F CB 0.621 39.486 39.000 -0.224 0.000 1.181 307 F HN 0.639 nan 8.300 nan 0.000 0.435 308 H N 4.354 123.070 119.070 -0.590 0.000 2.527 308 H HA -0.194 4.369 4.556 0.012 0.000 0.321 308 H C 1.426 176.596 175.328 -0.264 0.000 1.092 308 H CA 1.180 56.955 56.048 -0.457 0.000 1.118 308 H CB -1.044 28.357 29.762 -0.602 0.000 1.536 308 H HN 1.201 nan 8.280 nan 0.000 0.407 309 G N -0.974 107.732 108.800 -0.157 0.000 2.168 309 G HA2 -0.316 3.651 3.960 0.012 0.000 0.263 309 G HA3 -0.316 3.651 3.960 0.012 0.000 0.263 309 G C 0.273 175.134 174.900 -0.064 0.000 0.977 309 G CA 0.349 45.395 45.100 -0.090 0.000 0.659 309 G HN 0.509 nan 8.290 nan 0.000 0.533 310 V N 1.637 121.488 119.914 -0.104 0.000 2.417 310 V HA 0.474 4.602 4.120 0.012 0.000 0.291 310 V C -0.014 175.998 176.094 -0.137 0.000 1.024 310 V CA -1.113 61.120 62.300 -0.112 0.000 0.861 310 V CB 1.873 33.571 31.823 -0.210 0.000 0.985 310 V HN 0.285 nan 8.190 nan 0.000 0.436 311 Q N 5.067 124.843 119.800 -0.041 0.000 2.307 311 Q HA 0.442 4.789 4.340 0.012 0.000 0.261 311 Q C -0.690 175.361 176.000 0.084 0.000 1.051 311 Q CA 0.122 55.929 55.803 0.008 0.000 0.911 311 Q CB 1.169 29.954 28.738 0.078 0.000 1.227 311 Q HN 0.582 nan 8.270 nan 0.000 0.418 312 L N 1.725 122.942 121.223 -0.010 0.000 2.334 312 L HA 0.506 4.854 4.340 0.012 0.000 0.275 312 L C 0.363 177.288 176.870 0.092 0.000 1.036 312 L CA -0.701 54.193 54.840 0.089 0.000 0.807 312 L CB 1.203 43.227 42.059 -0.058 0.000 1.231 312 L HN 0.346 nan 8.230 nan 0.000 0.438 313 K N 2.437 122.908 120.400 0.117 0.000 2.207 313 K HA 0.259 4.586 4.320 0.012 0.000 0.255 313 K C -0.426 176.190 176.600 0.026 0.000 0.941 313 K CA -0.847 55.387 56.287 -0.089 0.000 0.825 313 K CB 1.625 33.801 32.500 -0.541 0.000 1.119 313 K HN 0.443 nan 8.250 nan 0.000 0.430 314 K N 2.126 122.525 120.400 -0.002 0.000 2.511 314 K HA -0.120 4.208 4.320 0.012 0.000 0.277 314 K C 0.580 177.214 176.600 0.056 0.000 1.025 314 K CA 1.771 58.071 56.287 0.022 0.000 1.112 314 K CB -0.185 32.318 32.500 0.006 0.000 0.859 314 K HN 0.862 nan 8.250 nan 0.000 0.485 315 G N 3.055 111.906 108.800 0.086 0.000 2.217 315 G HA2 -0.228 3.739 3.960 0.012 0.000 0.246 315 G HA3 -0.228 3.739 3.960 0.012 0.000 0.246 315 G C -0.339 174.674 174.900 0.188 0.000 0.990 315 G CA 0.186 45.354 45.100 0.114 0.000 0.627 315 G HN 0.748 nan 8.290 nan 0.000 0.522 316 D N 1.557 122.118 120.400 0.267 0.000 2.443 316 D HA 0.372 5.019 4.640 0.012 0.000 0.239 316 D C 0.951 177.491 176.300 0.401 0.000 1.136 316 D CA 0.567 54.833 54.000 0.443 0.000 0.879 316 D CB 0.482 41.725 40.800 0.739 0.000 1.195 316 D HN 0.547 nan 8.370 nan 0.000 0.443 317 Q N 0.748 120.773 119.800 0.374 0.000 2.230 317 Q HA 0.597 4.944 4.340 0.012 0.000 0.248 317 Q C -0.282 175.961 176.000 0.405 0.000 0.915 317 Q CA -0.562 55.417 55.803 0.293 0.000 0.900 317 Q CB 2.347 31.180 28.738 0.158 0.000 1.229 317 Q HN 0.463 nan 8.270 nan 0.000 0.439 318 I N 2.487 123.252 120.570 0.326 0.000 2.478 318 I HA 0.256 4.433 4.170 0.012 0.000 0.287 318 I C -1.621 174.591 176.117 0.157 0.000 1.042 318 I CA -1.109 60.395 61.300 0.341 0.000 1.067 318 I CB 1.220 39.421 38.000 0.334 0.000 1.233 318 I HN 0.503 nan 8.210 nan 0.000 0.431 319 L N 8.361 129.693 121.223 0.182 0.000 2.331 319 L HA 0.438 4.785 4.340 0.012 0.000 0.278 319 L C -1.196 175.724 176.870 0.083 0.000 1.106 319 L CA 0.259 55.163 54.840 0.106 0.000 0.824 319 L CB 0.830 42.973 42.059 0.141 0.000 1.142 319 L HN 0.557 nan 8.230 nan 0.000 0.443 320 L N 7.608 128.849 121.223 0.031 0.000 2.457 320 L HA 0.404 4.751 4.340 0.012 0.000 0.252 320 L C -2.272 174.677 176.870 0.131 0.000 1.132 320 L CA -1.639 53.170 54.840 -0.052 0.000 0.938 320 L CB 1.068 42.825 42.059 -0.504 0.000 1.246 320 L HN 0.494 nan 8.230 nan 0.000 0.476 321 P HA 0.152 nan 4.420 nan 0.000 0.275 321 P C 0.182 177.503 177.300 0.034 0.000 1.276 321 P CA -0.228 62.915 63.100 0.071 0.000 0.782 321 P CB 1.141 32.898 31.700 0.095 0.000 0.851 322 Q N 2.639 122.456 119.800 0.028 0.000 2.197 322 Q HA -0.204 4.144 4.340 0.012 0.000 0.207 322 Q C 1.884 177.824 176.000 -0.100 0.000 0.984 322 Q CA 1.729 57.523 55.803 -0.015 0.000 0.869 322 Q CB -0.593 28.099 28.738 -0.077 0.000 0.906 322 Q HN 0.523 nan 8.270 nan 0.000 0.426 323 M N -0.453 119.028 119.600 -0.199 0.000 2.149 323 M HA -0.191 4.297 4.480 0.012 0.000 0.261 323 M C 1.361 177.552 176.300 -0.182 0.000 1.064 323 M CA 1.528 56.670 55.300 -0.263 0.000 1.102 323 M CB 0.022 32.343 32.600 -0.465 0.000 1.369 323 M HN 0.289 nan 8.290 nan 0.000 0.408 324 L N -0.549 120.604 121.223 -0.117 0.000 2.240 324 L HA -0.095 4.252 4.340 0.012 0.000 0.211 324 L C 2.379 179.211 176.870 -0.064 0.000 1.106 324 L CA 0.486 55.284 54.840 -0.070 0.000 0.793 324 L CB -0.402 41.643 42.059 -0.024 0.000 0.927 324 L HN 0.316 nan 8.230 nan 0.000 0.446 325 S N 0.349 116.019 115.700 -0.051 0.000 2.359 325 S HA -0.153 4.324 4.470 0.012 0.000 0.224 325 S C 1.946 176.518 174.600 -0.047 0.000 1.035 325 S CA 1.507 59.679 58.200 -0.045 0.000 1.018 325 S CB -0.569 62.610 63.200 -0.035 0.000 0.876 325 S HN 0.593 nan 8.310 nan 0.000 0.448 326 G N 0.671 109.447 108.800 -0.040 0.000 2.572 326 G HA2 0.057 4.024 3.960 0.012 0.000 0.216 326 G HA3 0.057 4.024 3.960 0.012 0.000 0.216 326 G C 1.112 175.969 174.900 -0.072 0.000 1.133 326 G CA 0.124 45.205 45.100 -0.030 0.000 0.791 326 G HN 0.437 nan 8.290 nan 0.000 0.538 327 L N 0.183 121.350 121.223 -0.093 0.000 2.558 327 L HA 0.165 4.512 4.340 0.012 0.000 0.225 327 L C 0.584 177.409 176.870 -0.075 0.000 1.128 327 L CA -0.270 54.510 54.840 -0.101 0.000 0.868 327 L CB 0.048 42.040 42.059 -0.112 0.000 1.006 327 L HN 0.030 nan 8.230 nan 0.000 0.454 328 D N 1.219 121.580 120.400 -0.066 0.000 2.401 328 D HA -0.079 4.569 4.640 0.012 0.000 0.254 328 D C 1.004 177.273 176.300 -0.052 0.000 1.192 328 D CA 0.403 54.367 54.000 -0.060 0.000 0.885 328 D CB 1.267 42.030 40.800 -0.061 0.000 1.147 328 D HN 0.107 nan 8.370 nan 0.000 0.478 329 E N 2.833 123.004 120.200 -0.049 0.000 2.338 329 E HA -0.133 4.225 4.350 0.012 0.000 0.197 329 E C 1.407 177.986 176.600 -0.036 0.000 1.007 329 E CA 0.514 56.890 56.400 -0.039 0.000 0.849 329 E CB 0.311 29.989 29.700 -0.036 0.000 0.774 329 E HN 0.428 nan 8.360 nan 0.000 0.506 330 R N -0.017 120.458 120.500 -0.041 0.000 2.235 330 R HA -0.043 4.304 4.340 0.012 0.000 0.213 330 R C 1.719 177.998 176.300 -0.035 0.000 1.059 330 R CA 0.845 56.922 56.100 -0.038 0.000 0.997 330 R CB 0.117 30.389 30.300 -0.046 0.000 0.884 330 R HN 0.212 nan 8.270 nan 0.000 0.462 331 E N -0.247 119.930 120.200 -0.037 0.000 2.244 331 E HA 0.105 4.463 4.350 0.012 0.000 0.196 331 E C -0.059 176.526 176.600 -0.024 0.000 0.939 331 E CA 0.333 56.713 56.400 -0.034 0.000 0.884 331 E CB 0.496 30.172 29.700 -0.040 0.000 0.850 331 E HN 0.219 nan 8.360 nan 0.000 0.481 332 N N 0.477 119.162 118.700 -0.026 0.000 2.454 332 N HA 0.305 5.052 4.740 0.012 0.000 0.291 332 N C -1.158 174.341 175.510 -0.017 0.000 1.079 332 N CA -0.184 52.855 53.050 -0.018 0.000 0.893 332 N CB 2.192 40.667 38.487 -0.020 0.000 1.512 332 N HN -0.034 nan 8.380 nan 0.000 0.497 333 A N 1.497 124.313 122.820 -0.007 0.000 2.477 333 A HA 0.515 4.842 4.320 0.012 0.000 0.246 333 A C 0.955 178.540 177.584 0.002 0.000 1.078 333 A CA 0.436 52.470 52.037 -0.006 0.000 0.770 333 A CB -0.143 18.856 19.000 -0.002 0.000 1.011 333 A HN 1.224 nan 8.150 nan 0.000 0.494 334 A N 3.079 125.895 122.820 -0.007 0.000 2.416 334 A HA -0.077 4.250 4.320 0.012 0.000 0.293 334 A C -0.820 176.771 177.584 0.012 0.000 1.452 334 A CA 0.576 52.612 52.037 -0.000 0.000 0.738 334 A CB -1.522 17.477 19.000 -0.003 0.000 1.123 334 A HN 0.761 nan 8.150 nan 0.000 0.389 335 P HA -0.144 nan 4.420 nan 0.000 0.223 335 P C 1.317 178.562 177.300 -0.091 0.000 1.151 335 P CA 1.087 64.154 63.100 -0.055 0.000 0.787 335 P CB -0.045 31.616 31.700 -0.065 0.000 0.788 336 M N -1.746 117.815 119.600 -0.064 0.000 2.558 336 M HA 0.007 4.494 4.480 0.012 0.000 0.255 336 M C 1.230 177.489 176.300 -0.069 0.000 1.113 336 M CA 0.357 55.599 55.300 -0.096 0.000 1.097 336 M CB -1.721 30.847 32.600 -0.053 0.000 1.426 336 M HN 0.109 nan 8.290 nan 0.000 0.488 337 H N 1.143 120.142 119.070 -0.118 0.000 2.722 337 H HA 0.251 4.814 4.556 0.012 0.000 0.328 337 H C -0.978 174.258 175.328 -0.154 0.000 1.067 337 H CA -0.231 55.761 56.048 -0.094 0.000 1.447 337 H CB 1.264 30.998 29.762 -0.048 0.000 1.469 337 H HN -0.163 nan 8.280 nan 0.000 0.544 338 V N 6.151 125.741 119.914 -0.540 0.000 2.385 338 V HA 0.042 4.170 4.120 0.012 0.000 0.269 338 V C 0.166 175.904 176.094 -0.593 0.000 1.043 338 V CA -0.195 61.759 62.300 -0.577 0.000 0.906 338 V CB 1.136 32.467 31.823 -0.821 0.000 0.995 338 V HN 0.728 nan 8.190 nan 0.000 0.467 339 D N 4.017 124.187 120.400 -0.384 0.000 2.542 339 D HA 0.345 4.993 4.640 0.012 0.000 0.252 339 D C 0.358 176.641 176.300 -0.029 0.000 1.222 339 D CA -0.561 53.290 54.000 -0.249 0.000 0.895 339 D CB 1.322 42.055 40.800 -0.112 0.000 1.207 339 D HN 0.246 nan 8.370 nan 0.000 0.558 340 F N 1.257 121.247 119.950 0.067 0.000 2.641 340 F HA 0.000 4.533 4.527 0.010 0.000 0.298 340 F C 2.161 177.992 175.800 0.052 0.000 1.146 340 F CA 0.332 58.374 58.000 0.070 0.000 1.464 340 F CB -0.339 38.724 39.000 0.104 0.000 1.101 340 F HN 0.237 nan 8.300 nan 0.000 0.585 341 S N -1.037 114.773 115.700 0.184 0.000 2.572 341 S HA 0.115 4.592 4.470 0.012 0.000 0.228 341 S C 0.830 175.484 174.600 0.091 0.000 0.963 341 S CA -0.498 57.776 58.200 0.124 0.000 0.939 341 S CB -0.139 63.117 63.200 0.093 0.000 0.804 341 S HN 0.132 nan 8.310 nan 0.000 0.480 342 R N 2.037 122.591 120.500 0.090 0.000 2.537 342 R HA -0.027 4.321 4.340 0.012 0.000 0.281 342 R C 1.449 177.788 176.300 0.065 0.000 0.988 342 R CA 0.331 56.472 56.100 0.068 0.000 1.077 342 R CB 0.211 30.547 30.300 0.061 0.000 0.932 342 R HN 0.393 nan 8.270 nan 0.000 0.409 343 Q N 2.819 122.649 119.800 0.050 0.000 2.083 343 Q HA -0.093 4.254 4.340 0.012 0.000 0.198 343 Q C -0.313 175.711 176.000 0.040 0.000 0.969 343 Q CA 1.432 57.261 55.803 0.043 0.000 0.838 343 Q CB 0.347 29.105 28.738 0.034 0.000 0.900 343 Q HN 0.416 nan 8.270 nan 0.000 0.436 344 K N 0.689 121.110 120.400 0.035 0.000 2.626 344 K HA 0.323 4.650 4.320 0.012 0.000 0.223 344 K C -1.521 175.096 176.600 0.029 0.000 0.992 344 K CA -0.340 55.963 56.287 0.027 0.000 1.024 344 K CB 2.329 34.838 32.500 0.016 0.000 1.225 344 K HN -0.136 nan 8.250 nan 0.000 0.498 345 V N 2.154 122.094 119.914 0.044 0.000 2.356 345 V HA 0.083 4.210 4.120 0.012 0.000 0.258 345 V C 0.213 176.332 176.094 0.041 0.000 1.065 345 V CA -0.268 62.072 62.300 0.067 0.000 0.935 345 V CB 0.786 32.679 31.823 0.118 0.000 1.061 345 V HN 0.676 nan 8.190 nan 0.000 0.484 346 S N 5.401 121.111 115.700 0.017 0.000 2.457 346 S HA 0.703 5.180 4.470 0.012 0.000 0.289 346 S C -0.560 174.044 174.600 0.007 0.000 1.163 346 S CA -0.463 57.713 58.200 -0.040 0.000 1.078 346 S CB 0.266 63.443 63.200 -0.037 0.000 0.987 346 S HN 1.081 nan 8.310 nan 0.000 0.482 347 H N 0.091 119.137 119.070 -0.040 0.000 2.981 347 H HA 0.549 5.113 4.556 0.013 0.000 0.327 347 H C -0.519 174.777 175.328 -0.055 0.000 1.342 347 H CA -0.454 55.553 56.048 -0.069 0.000 1.123 347 H CB 0.800 30.503 29.762 -0.099 0.000 1.851 347 H HN 0.330 nan 8.280 nan 0.000 0.531 348 T N -2.026 112.602 114.554 0.124 0.000 3.448 348 T HA 0.182 4.539 4.350 0.012 0.000 0.271 348 T C 0.370 175.122 174.700 0.087 0.000 1.002 348 T CA 0.014 62.171 62.100 0.095 0.000 0.995 348 T CB -0.435 68.448 68.868 0.025 0.000 1.153 348 T HN 0.632 nan 8.240 nan 0.000 0.510 349 T N 1.221 115.874 114.554 0.165 0.000 2.833 349 T HA 0.047 4.405 4.350 0.012 0.000 0.269 349 T C 0.448 174.915 174.700 -0.389 0.000 1.054 349 T CA 1.204 63.122 62.100 -0.304 0.000 1.135 349 T CB -0.369 68.044 68.868 -0.759 0.000 0.869 349 T HN 0.521 nan 8.240 nan 0.000 0.466 350 F N 1.025 120.981 119.950 0.009 0.000 2.645 350 F HA 0.463 4.996 4.527 0.010 0.000 0.300 350 F C 1.625 177.389 175.800 -0.059 0.000 1.115 350 F CA -0.221 57.754 58.000 -0.042 0.000 1.355 350 F CB -0.428 38.548 39.000 -0.040 0.000 1.026 350 F HN 0.282 nan 8.300 nan 0.000 0.536 351 G N 0.134 108.955 108.800 0.035 0.000 2.615 351 G HA2 -0.102 3.866 3.960 0.012 0.000 0.218 351 G HA3 -0.102 3.866 3.960 0.012 0.000 0.218 351 G C -1.345 173.563 174.900 0.013 0.000 1.339 351 G CA -0.382 44.653 45.100 -0.109 0.000 0.884 351 G HN 0.565 nan 8.290 nan 0.000 0.559 352 H N -1.180 117.765 119.070 -0.208 0.000 3.094 352 H HA 0.665 5.227 4.556 0.010 0.000 0.335 352 H C 0.541 175.878 175.328 0.016 0.000 1.254 352 H CA 1.930 57.948 56.048 -0.050 0.000 1.240 352 H CB 1.133 30.917 29.762 0.037 0.000 1.936 352 H HN 2.685 nan 8.280 nan 0.000 0.536 353 G N 1.105 109.585 108.800 -0.533 0.000 2.542 353 G HA2 -0.247 3.721 3.960 0.012 0.000 0.235 353 G HA3 -0.247 3.721 3.960 0.012 0.000 0.235 353 G C 1.183 176.024 174.900 -0.098 0.000 1.286 353 G CA 0.642 45.610 45.100 -0.221 0.000 0.904 353 G HN 1.453 nan 8.290 nan 0.000 0.577 354 S N -1.072 114.609 115.700 -0.033 0.000 2.447 354 S HA -0.067 4.410 4.470 0.012 0.000 0.233 354 S C 1.410 175.866 174.600 -0.241 0.000 1.006 354 S CA 1.939 60.043 58.200 -0.159 0.000 0.957 354 S CB -0.280 62.761 63.200 -0.265 0.000 0.773 354 S HN 0.753 nan 8.310 nan 0.000 0.507 355 H N 0.410 119.463 119.070 -0.028 0.000 2.517 355 H HA 0.339 4.902 4.556 0.012 0.000 0.282 355 H C 0.305 175.609 175.328 -0.039 0.000 1.023 355 H CA -0.506 55.530 56.048 -0.019 0.000 1.169 355 H CB -0.090 29.675 29.762 0.005 0.000 1.454 355 H HN 0.318 nan 8.280 nan 0.000 0.556 356 L N 2.044 123.278 121.223 0.018 0.000 2.720 356 L HA -0.133 4.214 4.340 0.012 0.000 0.289 356 L C 0.596 177.471 176.870 0.007 0.000 1.232 356 L CA 0.193 55.034 54.840 0.001 0.000 0.915 356 L CB -0.060 41.981 42.059 -0.029 0.000 1.184 356 L HN 0.318 nan 8.230 nan 0.000 0.491 357 C N 6.425 125.745 119.300 0.033 0.000 2.298 357 C HA -0.047 4.420 4.460 0.012 0.000 0.395 357 C C 1.938 176.867 174.990 -0.101 0.000 1.526 357 C CA -0.111 58.912 59.018 0.008 0.000 1.458 357 C CB -1.414 26.375 27.740 0.081 0.000 2.506 357 C HN 0.922 nan 8.230 nan 0.000 0.604 358 L N 5.111 126.306 121.223 -0.046 0.000 2.240 358 L HA 0.103 4.450 4.340 0.012 0.000 0.211 358 L C 2.466 179.278 176.870 -0.096 0.000 1.106 358 L CA 1.378 56.185 54.840 -0.056 0.000 0.793 358 L CB -0.484 41.579 42.059 0.007 0.000 0.927 358 L HN 0.971 nan 8.230 nan 0.000 0.446 359 G N -0.290 108.453 108.800 -0.096 0.000 3.026 359 G HA2 -0.109 3.858 3.960 0.012 0.000 0.208 359 G HA3 -0.109 3.858 3.960 0.012 0.000 0.208 359 G C 1.375 176.114 174.900 -0.269 0.000 1.169 359 G CA 0.090 45.131 45.100 -0.100 0.000 0.788 359 G HN 0.557 nan 8.290 nan 0.000 0.533 360 Q N -0.305 119.137 119.800 -0.596 0.000 2.170 360 Q HA -0.171 4.176 4.340 0.012 0.000 0.203 360 Q C 1.837 177.372 176.000 -0.774 0.000 0.976 360 Q CA 1.341 56.426 55.803 -1.196 0.000 0.858 360 Q CB -0.473 27.255 28.738 -1.684 0.000 0.907 360 Q HN 0.478 nan 8.270 nan 0.000 0.433 361 H N 0.382 119.286 119.070 -0.277 0.000 2.363 361 H HA -0.036 4.526 4.556 0.011 0.000 0.301 361 H C 2.177 177.461 175.328 -0.073 0.000 1.074 361 H CA 1.273 57.236 56.048 -0.142 0.000 1.354 361 H CB -0.211 29.493 29.762 -0.096 0.000 1.397 361 H HN 0.257 nan 8.280 nan 0.000 0.516 362 L N 1.393 122.637 121.223 0.034 0.000 2.017 362 L HA -0.075 4.272 4.340 0.012 0.000 0.208 362 L C 2.552 179.450 176.870 0.047 0.000 1.073 362 L CA 1.898 56.760 54.840 0.037 0.000 0.745 362 L CB -0.995 41.079 42.059 0.024 0.000 0.894 362 L HN 0.178 nan 8.230 nan 0.000 0.432 363 A N -0.381 122.450 122.820 0.019 0.000 1.883 363 A HA -0.246 4.081 4.320 0.012 0.000 0.217 363 A C 2.445 180.125 177.584 0.159 0.000 1.186 363 A CA 1.963 54.066 52.037 0.110 0.000 0.624 363 A CB -0.609 18.496 19.000 0.174 0.000 0.822 363 A HN 0.520 nan 8.150 nan 0.000 0.444 364 R N -1.239 119.325 120.500 0.107 0.000 2.096 364 R HA -0.096 4.251 4.340 0.012 0.000 0.235 364 R C 2.380 178.773 176.300 0.156 0.000 1.127 364 R CA 1.250 57.438 56.100 0.146 0.000 0.968 364 R CB -0.252 30.113 30.300 0.109 0.000 0.861 364 R HN 0.315 nan 8.270 nan 0.000 0.440 365 R N 0.996 121.578 120.500 0.136 0.000 2.075 365 R HA -0.089 4.259 4.340 0.012 0.000 0.232 365 R C 1.989 178.416 176.300 0.212 0.000 1.126 365 R CA 1.289 57.477 56.100 0.146 0.000 0.963 365 R CB -0.514 29.855 30.300 0.115 0.000 0.858 365 R HN 0.422 nan 8.270 nan 0.000 0.435 366 E N 0.245 120.588 120.200 0.239 0.000 2.085 366 E HA -0.168 4.189 4.350 0.012 0.000 0.194 366 E C 2.072 178.943 176.600 0.452 0.000 0.994 366 E CA 1.305 57.948 56.400 0.405 0.000 0.801 366 E CB -0.200 29.696 29.700 0.326 0.000 0.743 366 E HN 0.271 nan 8.360 nan 0.000 0.453 367 I N 0.668 121.447 120.570 0.349 0.000 2.163 367 I HA -0.262 3.915 4.170 0.012 0.000 0.240 367 I C 2.366 178.619 176.117 0.226 0.000 1.081 367 I CA 1.025 62.521 61.300 0.326 0.000 1.353 367 I CB -0.179 38.044 38.000 0.371 0.000 1.054 367 I HN 0.079 nan 8.210 nan 0.000 0.407 368 I N -0.080 120.604 120.570 0.191 0.000 2.252 368 I HA -0.240 3.938 4.170 0.012 0.000 0.245 368 I C 2.519 178.712 176.117 0.126 0.000 1.102 368 I CA 1.092 62.471 61.300 0.131 0.000 1.385 368 I CB -0.286 37.781 38.000 0.112 0.000 1.064 368 I HN 0.014 nan 8.210 nan 0.000 0.414 369 V N 0.537 120.550 119.914 0.166 0.000 2.287 369 V HA -0.310 3.817 4.120 0.012 0.000 0.248 369 V C 2.511 178.687 176.094 0.137 0.000 1.053 369 V CA 2.531 64.929 62.300 0.163 0.000 1.027 369 V CB -0.998 30.960 31.823 0.226 0.000 0.646 369 V HN 0.474 nan 8.190 nan 0.000 0.447 370 T N 0.584 115.230 114.554 0.152 0.000 2.635 370 T HA -0.200 4.157 4.350 0.012 0.000 0.267 370 T C 1.878 176.592 174.700 0.023 0.000 1.040 370 T CA 1.899 64.031 62.100 0.052 0.000 1.156 370 T CB -0.378 68.528 68.868 0.063 0.000 0.863 370 T HN 0.302 nan 8.240 nan 0.000 0.430 371 L N 0.189 121.432 121.223 0.034 0.000 2.046 371 L HA -0.127 4.221 4.340 0.012 0.000 0.208 371 L C 2.703 179.606 176.870 0.055 0.000 1.077 371 L CA 1.479 56.329 54.840 0.016 0.000 0.747 371 L CB -0.453 41.609 42.059 0.006 0.000 0.896 371 L HN 0.205 nan 8.230 nan 0.000 0.432 372 K N -0.361 120.071 120.400 0.055 0.000 2.026 372 K HA -0.168 4.159 4.320 0.012 0.000 0.208 372 K C 2.163 178.789 176.600 0.044 0.000 1.048 372 K CA 1.266 57.582 56.287 0.049 0.000 0.929 372 K CB 0.030 32.559 32.500 0.049 0.000 0.713 372 K HN 0.170 nan 8.250 nan 0.000 0.439 373 E N -0.244 119.984 120.200 0.047 0.000 2.107 373 E HA -0.177 4.180 4.350 0.012 0.000 0.191 373 E C 1.658 178.244 176.600 -0.024 0.000 0.982 373 E CA 0.660 57.068 56.400 0.014 0.000 0.809 373 E CB -0.200 29.517 29.700 0.029 0.000 0.756 373 E HN 0.459 nan 8.360 nan 0.000 0.459 374 W N 1.387 122.573 121.300 -0.191 0.000 2.379 374 W HA -0.083 4.583 4.660 0.011 0.000 0.307 374 W C 1.811 178.209 176.519 -0.201 0.000 1.200 374 W CA 0.920 58.094 57.345 -0.284 0.000 1.297 374 W CB -0.355 28.855 29.460 -0.417 0.000 1.140 374 W HN 0.025 nan 8.180 nan 0.000 0.507 375 L N 0.269 121.604 121.223 0.186 0.000 2.201 375 L HA -0.195 4.152 4.340 0.012 0.000 0.212 375 L C 2.310 179.202 176.870 0.037 0.000 1.105 375 L CA 1.493 56.430 54.840 0.160 0.000 0.775 375 L CB -1.002 41.145 42.059 0.146 0.000 0.913 375 L HN -0.151 nan 8.230 nan 0.000 0.440 376 T N -0.884 113.662 114.554 -0.013 0.000 2.857 376 T HA -0.089 4.268 4.350 0.012 0.000 0.266 376 T C 2.037 176.679 174.700 -0.096 0.000 1.048 376 T CA 1.097 63.174 62.100 -0.040 0.000 1.139 376 T CB 0.018 68.868 68.868 -0.030 0.000 0.874 376 T HN 0.321 nan 8.240 nan 0.000 0.455 377 R N -0.043 120.343 120.500 -0.191 0.000 2.146 377 R HA 0.342 4.689 4.340 0.012 0.000 0.206 377 R C 0.417 176.497 176.300 -0.367 0.000 1.049 377 R CA 0.599 56.535 56.100 -0.272 0.000 1.029 377 R CB 0.405 30.497 30.300 -0.347 0.000 0.949 377 R HN 0.293 nan 8.270 nan 0.000 0.471 378 I N 2.327 122.586 120.570 -0.518 0.000 2.862 378 I HA 0.190 4.367 4.170 0.012 0.000 0.285 378 I C -1.974 174.091 176.117 -0.087 0.000 1.339 378 I CA -1.643 59.321 61.300 -0.561 0.000 1.002 378 I CB 1.998 39.186 38.000 -1.353 0.000 1.618 378 I HN -0.119 nan 8.210 nan 0.000 0.593 379 P HA -0.079 nan 4.420 nan 0.000 0.221 379 P C 0.204 177.613 177.300 0.181 0.000 1.150 379 P CA 1.213 64.396 63.100 0.139 0.000 0.800 379 P CB 0.367 32.099 31.700 0.052 0.000 0.787 380 D N -0.033 120.476 120.400 0.182 0.000 2.471 380 D HA 0.392 5.039 4.640 0.012 0.000 0.245 380 D C -0.967 175.509 176.300 0.295 0.000 1.116 380 D CA -0.781 53.286 54.000 0.112 0.000 0.853 380 D CB 0.525 41.374 40.800 0.083 0.000 1.123 380 D HN -0.081 nan 8.370 nan 0.000 0.540 381 F N 0.313 120.339 119.950 0.126 0.000 2.668 381 F HA 0.791 5.325 4.527 0.011 0.000 0.309 381 F C -0.999 174.878 175.800 0.128 0.000 1.117 381 F CA -0.923 57.208 58.000 0.218 0.000 0.951 381 F CB 1.200 40.372 39.000 0.287 0.000 1.323 381 F HN 0.033 nan 8.300 nan 0.000 0.451 382 S N 1.336 117.215 115.700 0.298 0.000 2.618 382 S HA 0.630 5.108 4.470 0.012 0.000 0.277 382 S C -0.974 173.739 174.600 0.188 0.000 1.138 382 S CA -0.800 57.473 58.200 0.121 0.000 0.844 382 S CB 1.796 65.039 63.200 0.072 0.000 1.127 382 S HN 0.590 nan 8.310 nan 0.000 0.474 383 I N 2.106 122.734 120.570 0.098 0.000 2.752 383 I HA 0.127 4.305 4.170 0.012 0.000 0.287 383 I C 1.074 177.240 176.117 0.081 0.000 1.188 383 I CA -0.220 61.134 61.300 0.089 0.000 1.427 383 I CB -0.331 37.695 38.000 0.043 0.000 1.365 383 I HN 0.814 nan 8.210 nan 0.000 0.585 384 A N 8.863 131.730 122.820 0.079 0.000 2.546 384 A HA 0.272 4.599 4.320 0.012 0.000 0.243 384 A C -2.102 175.502 177.584 0.034 0.000 1.063 384 A CA -0.697 51.371 52.037 0.051 0.000 0.757 384 A CB -0.910 18.114 19.000 0.040 0.000 0.991 384 A HN 0.503 nan 8.150 nan 0.000 0.503 385 P HA 0.306 nan 4.420 nan 0.000 0.268 385 P C 1.087 178.395 177.300 0.013 0.000 1.204 385 P CA 1.514 64.624 63.100 0.016 0.000 0.768 385 P CB 0.789 32.496 31.700 0.012 0.000 0.842 386 G N 1.728 110.535 108.800 0.011 0.000 2.205 386 G HA2 -0.214 3.754 3.960 0.012 0.000 0.261 386 G HA3 -0.214 3.754 3.960 0.012 0.000 0.261 386 G C 0.432 175.338 174.900 0.011 0.000 0.980 386 G CA 0.040 45.145 45.100 0.009 0.000 0.632 386 G HN 0.864 nan 8.290 nan 0.000 0.533 387 A N 0.334 123.163 122.820 0.016 0.000 2.401 387 A HA 0.638 4.966 4.320 0.012 0.000 0.259 387 A C 0.369 177.962 177.584 0.015 0.000 1.103 387 A CA 0.267 52.315 52.037 0.019 0.000 0.789 387 A CB 0.397 19.414 19.000 0.028 0.000 1.035 387 A HN 0.343 nan 8.150 nan 0.000 0.491 388 Q N 2.328 122.136 119.800 0.012 0.000 2.341 388 Q HA 0.303 4.650 4.340 0.012 0.000 0.268 388 Q C -0.686 175.317 176.000 0.005 0.000 1.013 388 Q CA -0.626 55.179 55.803 0.004 0.000 0.798 388 Q CB 1.768 30.506 28.738 0.000 0.000 1.253 388 Q HN 0.638 nan 8.270 nan 0.000 0.457 389 I N 2.470 123.040 120.570 -0.000 0.000 2.533 389 I HA 0.041 4.218 4.170 0.012 0.000 0.284 389 I C 0.670 176.775 176.117 -0.019 0.000 1.109 389 I CA 0.333 61.641 61.300 0.014 0.000 1.412 389 I CB 0.108 38.132 38.000 0.040 0.000 1.396 389 I HN 0.385 nan 8.210 nan 0.000 0.543 390 Q N 5.924 125.748 119.800 0.041 0.000 2.271 390 Q HA 0.382 4.729 4.340 0.012 0.000 0.258 390 Q C -0.658 175.456 176.000 0.189 0.000 0.936 390 Q CA -0.460 55.377 55.803 0.056 0.000 0.909 390 Q CB 1.806 30.580 28.738 0.060 0.000 1.253 390 Q HN 0.584 nan 8.270 nan 0.000 0.440 391 H N 0.910 120.041 119.070 0.101 0.000 2.544 391 H HA 0.417 4.980 4.556 0.012 0.000 0.342 391 H C -0.389 175.014 175.328 0.126 0.000 1.185 391 H CA -0.935 55.199 56.048 0.143 0.000 1.264 391 H CB 1.542 31.457 29.762 0.255 0.000 1.607 391 H HN 0.455 nan 8.280 nan 0.000 0.550 392 K N 0.176 120.731 120.400 0.258 0.000 2.385 392 K HA 0.590 4.917 4.320 0.012 0.000 0.248 392 K C -1.162 175.573 176.600 0.224 0.000 0.955 392 K CA -0.952 55.450 56.287 0.191 0.000 0.816 392 K CB 2.474 35.045 32.500 0.119 0.000 1.250 392 K HN 0.362 nan 8.250 nan 0.000 0.434 393 S N 0.234 116.069 115.700 0.224 0.000 2.513 393 S HA 0.882 5.360 4.470 0.012 0.000 0.299 393 S C -0.536 174.174 174.600 0.183 0.000 1.087 393 S CA 0.219 58.587 58.200 0.280 0.000 1.012 393 S CB 1.409 64.824 63.200 0.358 0.000 1.044 393 S HN 1.043 nan 8.310 nan 0.000 0.485 394 G N 2.793 111.659 108.800 0.110 0.000 2.498 394 G HA2 0.193 4.160 3.960 0.012 0.000 0.181 394 G HA3 0.193 4.160 3.960 0.012 0.000 0.181 394 G C 0.257 175.063 174.900 -0.156 0.000 1.169 394 G CA -0.221 44.773 45.100 -0.176 0.000 0.992 394 G HN 0.606 nan 8.290 nan 0.000 0.490 395 I N 0.181 120.648 120.570 -0.172 0.000 2.315 395 I HA 0.053 4.231 4.170 0.012 0.000 0.248 395 I C 0.422 176.457 176.117 -0.137 0.000 1.117 395 I CA 1.120 62.311 61.300 -0.181 0.000 1.404 395 I CB 0.004 37.804 38.000 -0.332 0.000 1.071 395 I HN 0.008 nan 8.210 nan 0.000 0.419 396 V N 0.957 120.816 119.914 -0.092 0.000 2.349 396 V HA 0.253 4.380 4.120 0.012 0.000 0.284 396 V C 0.024 176.119 176.094 0.003 0.000 1.014 396 V CA -0.564 61.707 62.300 -0.048 0.000 0.826 396 V CB 1.156 32.964 31.823 -0.025 0.000 1.009 396 V HN 0.079 nan 8.190 nan 0.000 0.431 397 S N 2.739 118.449 115.700 0.017 0.000 2.603 397 S HA 0.825 5.303 4.470 0.012 0.000 0.268 397 S C 0.596 175.312 174.600 0.194 0.000 1.317 397 S CA 0.344 58.615 58.200 0.118 0.000 1.012 397 S CB 1.551 64.800 63.200 0.083 0.000 0.926 397 S HN 1.145 nan 8.310 nan 0.000 0.539 398 G N -0.282 108.598 108.800 0.133 0.000 2.561 398 G HA2 0.516 4.484 3.960 0.012 0.000 0.310 398 G HA3 0.516 4.484 3.960 0.012 0.000 0.310 398 G C -1.910 172.743 174.900 -0.412 0.000 1.292 398 G CA -0.493 44.438 45.100 -0.282 0.000 0.811 398 G HN 0.636 nan 8.290 nan 0.000 0.482 399 V N 1.406 121.029 119.914 -0.485 0.000 2.448 399 V HA 0.321 4.448 4.120 0.012 0.000 0.295 399 V C 0.801 176.845 176.094 -0.082 0.000 1.025 399 V CA -0.561 61.587 62.300 -0.253 0.000 0.859 399 V CB 1.594 33.203 31.823 -0.356 0.000 0.988 399 V HN 0.746 nan 8.190 nan 0.000 0.431 400 Q N 2.770 122.581 119.800 0.019 0.000 2.079 400 Q HA 0.128 4.475 4.340 0.012 0.000 0.200 400 Q C 0.637 176.646 176.000 0.015 0.000 0.974 400 Q CA 1.415 57.231 55.803 0.022 0.000 0.840 400 Q CB 0.339 29.106 28.738 0.047 0.000 0.898 400 Q HN 0.901 nan 8.270 nan 0.000 0.430 401 A N -0.204 122.632 122.820 0.028 0.000 2.605 401 A HA 0.542 4.869 4.320 0.012 0.000 0.294 401 A C -1.857 175.757 177.584 0.051 0.000 1.062 401 A CA -0.613 51.445 52.037 0.035 0.000 0.682 401 A CB 1.176 20.198 19.000 0.037 0.000 1.278 401 A HN 0.092 nan 8.150 nan 0.000 0.410 402 L N 2.455 123.723 121.223 0.074 0.000 2.481 402 L HA 0.491 4.838 4.340 0.012 0.000 0.255 402 L C -2.627 174.316 176.870 0.122 0.000 1.192 402 L CA -1.507 53.386 54.840 0.089 0.000 0.924 402 L CB 1.743 43.857 42.059 0.091 0.000 1.179 402 L HN 0.431 nan 8.230 nan 0.000 0.491 403 P HA 0.221 nan 4.420 nan 0.000 0.276 403 P C -0.929 176.457 177.300 0.143 0.000 1.264 403 P CA 0.141 63.307 63.100 0.110 0.000 0.769 403 P CB 0.864 32.606 31.700 0.070 0.000 0.840 404 L N 4.064 125.418 121.223 0.218 0.000 2.334 404 L HA 0.694 5.041 4.340 0.012 0.000 0.273 404 L C 0.496 177.539 176.870 0.289 0.000 1.013 404 L CA -1.226 53.811 54.840 0.329 0.000 0.816 404 L CB 2.186 44.530 42.059 0.476 0.000 1.278 404 L HN 0.203 nan 8.230 nan 0.000 0.431 405 V N -1.213 118.892 119.914 0.319 0.000 2.962 405 V HA 0.799 4.926 4.120 0.012 0.000 0.313 405 V C -1.515 174.825 176.094 0.411 0.000 1.099 405 V CA -0.627 61.740 62.300 0.113 0.000 0.971 405 V CB 1.736 33.572 31.823 0.021 0.000 1.028 405 V HN 0.960 nan 8.190 nan 0.000 0.430 406 W N 0.697 122.074 121.300 0.128 0.000 3.146 406 W HA 0.733 5.401 4.660 0.014 0.000 0.319 406 W C -1.569 174.991 176.519 0.068 0.000 1.258 406 W CA -0.727 56.692 57.345 0.123 0.000 1.189 406 W CB 0.965 30.523 29.460 0.163 0.000 1.412 406 W HN 0.674 nan 8.180 nan 0.000 0.567 407 D N 2.229 122.792 120.400 0.271 0.000 2.316 407 D HA 0.323 4.970 4.640 0.012 0.000 0.245 407 D C -1.448 175.002 176.300 0.250 0.000 1.171 407 D CA -2.462 51.627 54.000 0.148 0.000 0.856 407 D CB 1.825 42.693 40.800 0.113 0.000 1.090 407 D HN 0.075 nan 8.370 nan 0.000 0.476 408 P HA -0.078 nan 4.420 nan 0.000 0.221 408 P C 0.836 178.218 177.300 0.136 0.000 1.145 408 P CA 0.925 64.159 63.100 0.223 0.000 0.795 408 P CB 0.191 31.957 31.700 0.110 0.000 0.775 409 A N -0.472 122.406 122.820 0.096 0.000 2.121 409 A HA -0.103 4.224 4.320 0.012 0.000 0.218 409 A C 1.975 179.597 177.584 0.063 0.000 1.154 409 A CA 1.872 53.948 52.037 0.064 0.000 0.679 409 A CB -1.557 17.471 19.000 0.046 0.000 0.795 409 A HN 0.340 nan 8.150 nan 0.000 0.458 410 T N -2.408 112.199 114.554 0.090 0.000 3.107 410 T HA 0.156 4.513 4.350 0.012 0.000 0.249 410 T C 0.824 175.550 174.700 0.043 0.000 1.096 410 T CA 0.679 62.821 62.100 0.070 0.000 1.012 410 T CB -0.796 68.126 68.868 0.090 0.000 0.977 410 T HN 0.508 nan 8.240 nan 0.000 0.527 411 T N 0.188 114.768 114.554 0.043 0.000 2.912 411 T HA 0.603 4.960 4.350 0.012 0.000 0.280 411 T C -0.765 173.919 174.700 -0.027 0.000 0.989 411 T CA -1.040 61.045 62.100 -0.024 0.000 0.995 411 T CB 1.666 70.513 68.868 -0.036 0.000 1.077 411 T HN 0.501 nan 8.240 nan 0.000 0.531 412 K N 0.350 120.712 120.400 -0.063 0.000 2.507 412 K HA 0.662 4.990 4.320 0.012 0.000 0.251 412 K C -0.899 175.664 176.600 -0.062 0.000 0.943 412 K CA -1.115 55.145 56.287 -0.046 0.000 0.794 412 K CB 2.040 34.519 32.500 -0.036 0.000 1.188 412 K HN 0.755 nan 8.250 nan 0.000 0.428 413 A N 3.281 126.077 122.820 -0.041 0.000 2.491 413 A HA 0.403 4.730 4.320 0.012 0.000 0.261 413 A C -0.034 177.529 177.584 -0.036 0.000 1.101 413 A CA -0.292 51.720 52.037 -0.041 0.000 0.772 413 A CB 0.190 19.176 19.000 -0.023 0.000 1.043 413 A HN 0.522 nan 8.150 nan 0.000 0.501 414 V N 0.000 119.889 119.914 -0.042 0.000 2.409 414 V HA 0.000 4.127 4.120 0.012 0.000 0.244 414 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 414 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556