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 1rvt_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N 1.195 115.747 114.554 -0.003 0.000 2.887 6 T HA 0.716 5.066 4.350 0.000 0.000 0.288 6 T C -0.906 173.791 174.700 -0.004 0.000 1.021 6 T CA -0.638 61.459 62.100 -0.004 0.000 1.000 6 T CB 1.694 70.559 68.868 -0.006 0.000 1.034 6 T HN 0.231 nan 8.240 nan 0.000 0.467 7 L N 2.590 123.811 121.223 -0.004 0.000 2.406 7 L HA 0.702 5.042 4.340 0.000 0.000 0.272 7 L C -1.181 175.686 176.870 -0.005 0.000 0.980 7 L CA -0.419 54.419 54.840 -0.003 0.000 0.831 7 L CB 0.652 42.711 42.059 -0.001 0.000 1.253 7 L HN 0.826 nan 8.230 nan 0.000 0.406 8 C N 4.422 123.717 119.300 -0.008 0.000 2.486 8 C HA 0.672 5.132 4.460 0.000 0.000 0.348 8 C C 0.046 175.030 174.990 -0.010 0.000 1.203 8 C CA -0.998 58.013 59.018 -0.012 0.000 1.911 8 C CB 1.471 29.196 27.740 -0.024 0.000 2.340 8 C HN 0.711 nan 8.230 nan 0.000 0.511 9 I N 1.551 122.116 120.570 -0.008 0.000 2.418 9 I HA 0.629 4.800 4.170 0.000 0.000 0.287 9 I C 0.491 176.601 176.117 -0.011 0.000 1.008 9 I CA 0.414 61.717 61.300 0.005 0.000 1.104 9 I CB 1.534 39.548 38.000 0.024 0.000 1.264 9 I HN 0.923 nan 8.210 nan 0.000 0.438 10 G N 5.015 113.802 108.800 -0.022 0.000 3.021 10 G HA2 0.710 4.670 3.960 0.000 0.000 0.290 10 G HA3 0.710 4.670 3.960 0.000 0.000 0.290 10 G C -1.922 172.979 174.900 0.002 0.000 1.291 10 G CA -0.397 44.632 45.100 -0.119 0.000 0.834 10 G HN 0.503 nan 8.290 nan 0.000 0.564 11 Y N -2.118 118.206 120.300 0.040 0.000 2.588 11 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 11 Y C -0.146 175.807 175.900 0.088 0.000 1.065 11 Y CA -1.603 56.536 58.100 0.066 0.000 1.038 11 Y CB 0.603 39.096 38.460 0.055 0.000 1.297 11 Y HN 0.816 nan 8.280 nan 0.000 0.467 12 H N 1.357 120.572 119.070 0.241 0.000 2.895 12 H HA 0.562 5.118 4.556 0.000 0.000 0.371 12 H C -0.852 174.596 175.328 0.200 0.000 1.219 12 H CA 0.829 56.979 56.048 0.170 0.000 1.431 12 H CB 0.538 30.400 29.762 0.166 0.000 1.414 12 H HN 1.082 nan 8.280 nan 0.000 0.617 13 A N 3.457 125.789 122.820 -0.813 0.000 2.582 13 A HA 0.442 4.763 4.320 0.000 0.000 0.297 13 A C -1.159 176.046 177.584 -0.632 0.000 1.059 13 A CA -0.402 51.331 52.037 -0.508 0.000 0.705 13 A CB 0.965 19.866 19.000 -0.164 0.000 1.279 13 A HN 1.006 nan 8.150 nan 0.000 0.404 14 N N 0.274 118.758 118.700 -0.361 0.000 3.550 14 N HA 0.410 5.151 4.740 0.000 0.000 0.345 14 N C -0.078 175.369 175.510 -0.106 0.000 1.647 14 N CA -0.126 52.812 53.050 -0.187 0.000 0.737 14 N CB 0.294 38.727 38.487 -0.090 0.000 2.178 14 N HN 0.420 nan 8.380 nan 0.000 0.638 15 N N -1.129 117.532 118.700 -0.065 0.000 2.251 15 N HA 0.060 4.800 4.740 0.000 0.000 0.217 15 N C -0.571 174.910 175.510 -0.048 0.000 1.124 15 N CA -0.269 52.753 53.050 -0.048 0.000 0.843 15 N CB -0.136 38.334 38.487 -0.029 0.000 1.024 15 N HN 0.488 nan 8.380 nan 0.000 0.501 16 S N 0.776 116.434 115.700 -0.070 0.000 2.552 16 S HA 0.049 4.519 4.470 0.000 0.000 0.289 16 S C 1.158 175.730 174.600 -0.047 0.000 1.304 16 S CA 0.190 58.350 58.200 -0.067 0.000 1.063 16 S CB 0.350 63.484 63.200 -0.110 0.000 0.848 16 S HN 0.474 nan 8.310 nan 0.000 0.499 17 T N 0.879 115.413 114.554 -0.033 0.000 3.069 17 T HA 0.219 4.569 4.350 0.000 0.000 0.252 17 T C -0.162 174.527 174.700 -0.020 0.000 1.053 17 T CA -0.534 61.551 62.100 -0.024 0.000 0.964 17 T CB -0.241 68.616 68.868 -0.018 0.000 1.005 17 T HN 0.517 nan 8.240 nan 0.000 0.532 18 D N 3.896 124.282 120.400 -0.022 0.000 2.488 18 D HA 0.278 4.918 4.640 0.000 0.000 0.238 18 D C 0.569 176.862 176.300 -0.011 0.000 1.138 18 D CA 0.753 54.745 54.000 -0.013 0.000 0.873 18 D CB 1.067 41.861 40.800 -0.011 0.000 1.183 18 D HN 0.566 nan 8.370 nan 0.000 0.458 19 T N -1.647 112.903 114.554 -0.007 0.000 2.900 19 T HA 0.705 5.055 4.350 0.000 0.000 0.295 19 T C -0.254 174.443 174.700 -0.005 0.000 1.044 19 T CA -0.900 61.196 62.100 -0.007 0.000 0.995 19 T CB 1.506 70.368 68.868 -0.009 0.000 1.072 19 T HN 0.230 nan 8.240 nan 0.000 0.473 20 V N -1.178 118.732 119.914 -0.006 0.000 3.130 20 V HA 0.790 4.910 4.120 0.000 0.000 0.310 20 V C -1.570 174.517 176.094 -0.011 0.000 1.158 20 V CA -1.043 61.253 62.300 -0.007 0.000 1.029 20 V CB 2.230 34.052 31.823 -0.001 0.000 1.057 20 V HN 0.967 nan 8.190 nan 0.000 0.436 21 D N 1.521 121.912 120.400 -0.014 0.000 2.228 21 D HA 0.760 5.400 4.640 0.000 0.000 0.247 21 D C -0.071 176.219 176.300 -0.016 0.000 0.995 21 D CA 0.182 54.172 54.000 -0.017 0.000 0.903 21 D CB 2.223 43.011 40.800 -0.021 0.000 1.205 21 D HN 1.121 nan 8.370 nan 0.000 0.459 22 T N -3.366 111.178 114.554 -0.016 0.000 2.838 22 T HA 0.336 4.686 4.350 0.000 0.000 0.292 22 T C 1.170 175.861 174.700 -0.016 0.000 1.113 22 T CA -0.668 61.423 62.100 -0.015 0.000 1.008 22 T CB 0.651 69.511 68.868 -0.014 0.000 1.259 22 T HN -0.032 nan 8.240 nan 0.000 0.520 23 V N 0.989 120.894 119.914 -0.014 0.000 2.255 23 V HA -0.108 4.012 4.120 0.000 0.000 0.247 23 V C 2.640 178.726 176.094 -0.013 0.000 1.051 23 V CA 1.952 64.243 62.300 -0.014 0.000 1.018 23 V CB -1.113 30.703 31.823 -0.012 0.000 0.641 23 V HN 0.746 nan 8.190 nan 0.000 0.445 24 L N -0.971 120.244 121.223 -0.012 0.000 2.240 24 L HA 0.078 4.419 4.340 0.000 0.000 0.211 24 L C 1.138 178.001 176.870 -0.011 0.000 1.106 24 L CA 0.937 55.770 54.840 -0.011 0.000 0.793 24 L CB -0.033 42.019 42.059 -0.011 0.000 0.927 24 L HN 0.437 nan 8.230 nan 0.000 0.446 25 E N 0.072 120.265 120.200 -0.012 0.000 2.331 25 E HA 0.342 4.693 4.350 0.000 0.000 0.275 25 E C -1.179 175.414 176.600 -0.013 0.000 0.895 25 E CA -0.672 55.721 56.400 -0.012 0.000 0.753 25 E CB 1.865 31.558 29.700 -0.012 0.000 1.216 25 E HN -0.045 nan 8.360 nan 0.000 0.434 26 K N 2.099 122.492 120.400 -0.013 0.000 2.118 26 K HA 0.325 4.645 4.320 0.000 0.000 0.254 26 K C -0.475 176.118 176.600 -0.012 0.000 0.961 26 K CA -0.890 55.389 56.287 -0.013 0.000 0.876 26 K CB 0.870 33.362 32.500 -0.014 0.000 1.077 26 K HN 0.619 nan 8.250 nan 0.000 0.440 27 N N 0.571 119.264 118.700 -0.013 0.000 2.671 27 N HA -0.162 4.578 4.740 0.000 0.000 0.261 27 N C -1.647 173.857 175.510 -0.011 0.000 1.053 27 N CA 0.193 53.236 53.050 -0.011 0.000 0.732 27 N CB -0.684 37.796 38.487 -0.011 0.000 0.887 27 N HN 0.269 nan 8.380 nan 0.000 0.546 28 V N 1.591 121.498 119.914 -0.011 0.000 2.370 28 V HA 0.329 4.449 4.120 0.000 0.000 0.279 28 V C 0.777 176.865 176.094 -0.011 0.000 1.029 28 V CA -0.558 61.736 62.300 -0.011 0.000 0.870 28 V CB 1.635 33.451 31.823 -0.013 0.000 0.984 28 V HN 0.365 nan 8.190 nan 0.000 0.451 29 T N 5.554 120.101 114.554 -0.012 0.000 2.870 29 T HA 0.429 4.779 4.350 0.000 0.000 0.300 29 T C -0.018 174.674 174.700 -0.014 0.000 0.989 29 T CA -0.084 62.008 62.100 -0.014 0.000 1.139 29 T CB 0.940 69.798 68.868 -0.016 0.000 0.920 29 T HN 0.732 nan 8.240 nan 0.000 0.537 30 V N 0.668 120.574 119.914 -0.014 0.000 3.040 30 V HA 0.632 4.752 4.120 0.000 0.000 0.312 30 V C 1.249 177.326 176.094 -0.029 0.000 1.115 30 V CA -0.511 61.785 62.300 -0.006 0.000 0.998 30 V CB 1.309 33.140 31.823 0.014 0.000 1.042 30 V HN 0.856 nan 8.190 nan 0.000 0.433 31 T N -0.129 114.416 114.554 -0.016 0.000 2.708 31 T HA -0.017 4.333 4.350 0.000 0.000 0.266 31 T C 0.560 175.019 174.700 -0.401 0.000 1.037 31 T CA 1.775 63.789 62.100 -0.142 0.000 1.146 31 T CB -0.583 68.336 68.868 0.085 0.000 0.865 31 T HN 0.938 nan 8.240 nan 0.000 0.435 32 H N 0.170 119.277 119.070 0.062 0.000 2.894 32 H HA 0.724 5.280 4.556 0.000 0.000 0.367 32 H C -0.630 174.716 175.328 0.029 0.000 1.144 32 H CA -0.480 55.596 56.048 0.046 0.000 1.180 32 H CB 2.166 31.955 29.762 0.045 0.000 1.758 32 H HN 0.492 nan 8.280 nan 0.000 0.541 33 S N 0.465 116.247 115.700 0.137 0.000 2.588 33 S HA 0.695 5.165 4.470 0.000 0.000 0.269 33 S C -1.182 173.459 174.600 0.068 0.000 1.157 33 S CA -0.752 57.498 58.200 0.082 0.000 0.824 33 S CB 1.206 64.436 63.200 0.050 0.000 1.126 33 S HN 0.864 nan 8.310 nan 0.000 0.464 34 V N -0.399 119.546 119.914 0.053 0.000 2.531 34 V HA 0.615 4.735 4.120 0.000 0.000 0.301 34 V C -0.300 175.823 176.094 0.047 0.000 1.034 34 V CA -0.814 61.515 62.300 0.048 0.000 0.865 34 V CB 1.095 32.945 31.823 0.044 0.000 0.995 34 V HN 1.066 nan 8.190 nan 0.000 0.424 35 N N 3.285 122.012 118.700 0.045 0.000 2.497 35 N HA 0.403 5.143 4.740 0.000 0.000 0.271 35 N C 0.308 175.859 175.510 0.069 0.000 1.142 35 N CA -0.594 52.485 53.050 0.049 0.000 0.965 35 N CB 1.195 39.707 38.487 0.041 0.000 1.077 35 N HN 0.845 nan 8.380 nan 0.000 0.462 36 L N 2.899 124.181 121.223 0.098 0.000 2.664 36 L HA 0.241 4.582 4.340 0.000 0.000 0.233 36 L C -0.148 176.857 176.870 0.226 0.000 1.113 36 L CA -0.149 54.790 54.840 0.166 0.000 0.896 36 L CB 0.321 42.526 42.059 0.244 0.000 1.163 36 L HN 0.524 nan 8.230 nan 0.000 0.497 37 L N 1.073 122.383 121.223 0.145 0.000 2.272 37 L HA 0.372 4.712 4.340 0.000 0.000 0.289 37 L C -0.068 176.864 176.870 0.102 0.000 1.032 37 L CA -0.232 54.689 54.840 0.135 0.000 0.810 37 L CB 1.168 43.257 42.059 0.051 0.000 1.205 37 L HN -0.095 nan 8.230 nan 0.000 0.422 38 E N 2.423 122.693 120.200 0.117 0.000 2.200 38 E HA 0.277 4.628 4.350 0.000 0.000 0.283 38 E C -0.578 176.087 176.600 0.108 0.000 1.015 38 E CA -0.127 56.332 56.400 0.098 0.000 0.819 38 E CB 0.918 30.675 29.700 0.097 0.000 1.081 38 E HN 0.626 nan 8.360 nan 0.000 0.397 39 D N 1.475 121.931 120.400 0.094 0.000 2.563 39 D HA 0.168 4.809 4.640 0.000 0.000 0.237 39 D C -0.624 175.742 176.300 0.111 0.000 1.282 39 D CA -0.388 53.678 54.000 0.109 0.000 0.816 39 D CB 0.198 41.043 40.800 0.076 0.000 1.066 39 D HN 0.103 nan 8.370 nan 0.000 0.501 40 S N -0.180 115.579 115.700 0.097 0.000 2.532 40 S HA 0.696 5.166 4.470 0.000 0.000 0.301 40 S C -0.934 173.737 174.600 0.118 0.000 1.083 40 S CA -0.768 57.461 58.200 0.048 0.000 1.025 40 S CB 1.164 64.368 63.200 0.007 0.000 1.056 40 S HN 0.606 nan 8.310 nan 0.000 0.494 41 H N -0.738 118.360 119.070 0.047 0.000 3.037 41 H HA 0.526 5.082 4.556 0.000 0.000 0.355 41 H C -0.668 174.680 175.328 0.034 0.000 1.263 41 H CA -1.137 54.939 56.048 0.047 0.000 1.129 41 H CB 0.507 30.311 29.762 0.071 0.000 1.861 41 H HN 0.609 nan 8.280 nan 0.000 0.546 45 K N 0.272 120.786 120.400 0.189 0.000 2.435 45 K HA 0.639 4.959 4.320 0.000 0.000 0.251 45 K C -0.754 175.934 176.600 0.146 0.000 0.954 45 K CA -0.889 55.507 56.287 0.181 0.000 0.820 45 K CB 2.592 35.213 32.500 0.201 0.000 1.292 45 K HN -0.014 nan 8.250 nan 0.000 0.436 46 L N 2.594 123.904 121.223 0.146 0.000 2.282 46 L HA 0.308 4.649 4.340 0.000 0.000 0.287 46 L C -0.344 176.632 176.870 0.177 0.000 1.075 46 L CA -0.720 54.219 54.840 0.164 0.000 0.839 46 L CB 0.348 42.500 42.059 0.156 0.000 1.219 46 L HN 0.613 nan 8.230 nan 0.000 0.434 47 c N 2.270 120.981 118.600 0.186 0.000 2.464 47 c HA 0.578 5.148 4.570 0.000 0.000 0.398 47 c C 1.011 175.219 174.090 0.197 0.000 1.451 47 c CA -0.745 55.677 56.329 0.155 0.000 1.986 47 c CB 1.621 44.199 42.510 0.113 0.000 2.004 47 c HN 0.880 nan 8.230 nan 0.000 0.530 48 R N 0.339 120.916 120.500 0.129 0.000 2.523 48 R HA 0.517 4.857 4.340 0.000 0.000 0.229 48 R C 1.062 177.443 176.300 0.136 0.000 1.265 48 R CA 0.336 56.510 56.100 0.124 0.000 1.081 48 R CB -0.747 29.583 30.300 0.049 0.000 1.540 48 R HN 0.935 nan 8.270 nan 0.000 0.560 49 G N -0.597 108.223 108.800 0.033 0.000 2.435 49 G HA2 -0.224 3.736 3.960 0.000 0.000 0.341 49 G HA3 -0.224 3.736 3.960 0.000 0.000 0.341 49 G C 1.026 175.929 174.900 0.006 0.000 0.816 49 G CA 1.382 46.489 45.100 0.012 0.000 0.790 49 G HN 1.439 nan 8.290 nan 0.000 0.503 50 G N -1.777 107.033 108.800 0.016 0.000 2.168 50 G HA2 -0.290 3.671 3.960 0.000 0.000 0.257 50 G HA3 -0.290 3.671 3.960 0.000 0.000 0.257 50 G C 0.260 175.161 174.900 0.001 0.000 0.997 50 G CA 0.586 45.692 45.100 0.009 0.000 0.708 50 G HN 1.060 nan 8.290 nan 0.000 0.520 51 I N 0.216 120.787 120.570 0.003 0.000 2.608 51 I HA 0.650 4.820 4.170 0.000 0.000 0.295 51 I C 0.706 176.811 176.117 -0.021 0.000 1.049 51 I CA -0.893 60.397 61.300 -0.016 0.000 1.063 51 I CB 2.028 40.005 38.000 -0.039 0.000 1.248 51 I HN 0.214 nan 8.210 nan 0.000 0.424 52 A N 7.467 130.260 122.820 -0.045 0.000 2.366 52 A HA 0.594 4.915 4.320 0.000 0.000 0.249 52 A C -2.418 175.055 177.584 -0.186 0.000 1.084 52 A CA -1.029 50.951 52.037 -0.094 0.000 0.794 52 A CB -0.259 18.692 19.000 -0.082 0.000 1.034 52 A HN 0.448 nan 8.150 nan 0.000 0.491 53 P HA 0.315 nan 4.420 nan 0.000 0.279 53 P C -0.887 176.167 177.300 -0.410 0.000 1.252 53 P CA -0.507 62.192 63.100 -0.667 0.000 0.811 53 P CB 0.963 31.798 31.700 -1.441 0.000 1.035 54 L N 2.152 123.117 121.223 -0.430 0.000 2.283 54 L HA 0.224 4.564 4.340 0.000 0.000 0.287 54 L C 0.129 176.698 176.870 -0.501 0.000 1.073 54 L CA 0.367 54.902 54.840 -0.508 0.000 0.822 54 L CB -0.208 41.307 42.059 -0.906 0.000 1.186 54 L HN 0.246 nan 8.230 nan 0.000 0.436 55 Q N 5.254 124.823 119.800 -0.384 0.000 2.390 55 Q HA 0.228 4.568 4.340 0.000 0.000 0.249 55 Q C 0.566 176.376 176.000 -0.317 0.000 0.996 55 Q CA -0.086 55.534 55.803 -0.305 0.000 0.899 55 Q CB 1.526 30.135 28.738 -0.215 0.000 1.216 55 Q HN 0.862 nan 8.270 nan 0.000 0.465 56 L N 1.735 122.761 121.223 -0.329 0.000 2.341 56 L HA 0.017 4.358 4.340 0.000 0.000 0.214 56 L C 1.484 178.251 176.870 -0.173 0.000 1.115 56 L CA 0.734 55.396 54.840 -0.296 0.000 0.820 56 L CB -0.403 41.477 42.059 -0.298 0.000 0.944 56 L HN 0.920 nan 8.230 nan 0.000 0.452 57 G N 2.019 110.732 108.800 -0.144 0.000 2.665 57 G HA2 -0.442 3.519 3.960 0.000 0.000 0.326 57 G HA3 -0.442 3.519 3.960 0.000 0.000 0.326 57 G C 1.023 175.882 174.900 -0.069 0.000 1.231 57 G CA 0.751 45.794 45.100 -0.095 0.000 0.992 57 G HN 0.371 nan 8.290 nan 0.000 0.549 58 K N 0.838 121.208 120.400 -0.050 0.000 2.515 58 K HA 0.107 4.427 4.320 0.000 0.000 0.196 58 K C 0.911 177.497 176.600 -0.024 0.000 1.038 58 K CA 1.295 57.564 56.287 -0.030 0.000 0.967 58 K CB -0.871 31.619 32.500 -0.017 0.000 0.780 58 K HN 0.532 nan 8.250 nan 0.000 0.483 59 c N 2.321 120.899 118.600 -0.037 0.000 2.399 59 c HA 0.436 5.007 4.570 0.000 0.000 0.348 59 c C 0.178 174.247 174.090 -0.035 0.000 1.183 59 c CA -1.054 55.263 56.329 -0.021 0.000 2.023 59 c CB 1.058 43.566 42.510 -0.005 0.000 2.361 59 c HN 0.637 nan 8.230 nan 0.000 0.521 60 N N 0.016 118.713 118.700 -0.005 0.000 2.471 60 N HA 0.520 5.261 4.740 0.000 0.000 0.288 60 N C 0.353 175.898 175.510 0.058 0.000 1.220 60 N CA -0.784 52.269 53.050 0.004 0.000 0.893 60 N CB 0.265 38.763 38.487 0.019 0.000 1.256 60 N HN 0.323 nan 8.380 nan 0.000 0.534 61 I N 0.298 120.918 120.570 0.083 0.000 2.121 61 I HA -0.353 3.817 4.170 0.000 0.000 0.243 61 I C 2.376 178.579 176.117 0.143 0.000 1.047 61 I CA 2.274 63.672 61.300 0.164 0.000 1.308 61 I CB -1.105 36.916 38.000 0.034 0.000 1.015 61 I HN 0.835 nan 8.210 nan 0.000 0.410 62 A N 0.226 123.094 122.820 0.080 0.000 1.884 62 A HA -0.226 4.094 4.320 0.000 0.000 0.219 62 A C 2.528 180.109 177.584 -0.005 0.000 1.197 62 A CA 2.351 54.358 52.037 -0.050 0.000 0.637 62 A CB -1.690 17.113 19.000 -0.328 0.000 0.827 62 A HN 0.496 nan 8.150 nan 0.000 0.450 63 G N -1.829 106.986 108.800 0.026 0.000 2.440 63 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 63 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 63 G C 1.369 176.349 174.900 0.133 0.000 1.154 63 G CA 1.249 46.391 45.100 0.070 0.000 0.767 63 G HN 0.724 nan 8.290 nan 0.000 0.552 64 W N 1.359 122.618 121.300 -0.068 0.000 2.378 64 W HA 0.047 4.708 4.660 0.000 0.000 0.313 64 W C 2.295 178.777 176.519 -0.062 0.000 1.197 64 W CA 1.251 58.550 57.345 -0.076 0.000 1.304 64 W CB -0.604 28.770 29.460 -0.143 0.000 1.148 64 W HN 0.131 nan 8.180 nan 0.000 0.494 65 L N 0.114 121.158 121.223 -0.298 0.000 2.109 65 L HA -0.178 4.162 4.340 0.000 0.000 0.207 65 L C 2.514 179.295 176.870 -0.150 0.000 1.086 65 L CA 1.058 55.599 54.840 -0.499 0.000 0.760 65 L CB -0.986 40.791 42.059 -0.469 0.000 0.910 65 L HN 0.032 nan 8.230 nan 0.000 0.437 66 L N -0.282 120.856 121.223 -0.141 0.000 2.240 66 L HA 0.053 4.393 4.340 0.000 0.000 0.211 66 L C 1.201 178.026 176.870 -0.075 0.000 1.106 66 L CA 0.741 55.426 54.840 -0.258 0.000 0.793 66 L CB -0.530 41.111 42.059 -0.697 0.000 0.927 66 L HN 0.515 nan 8.230 nan 0.000 0.446 67 G N 1.236 110.058 108.800 0.036 0.000 2.325 67 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 67 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 67 G C -0.029 174.971 174.900 0.166 0.000 1.108 67 G CA -0.174 44.988 45.100 0.102 0.000 0.881 67 G HN 0.347 nan 8.290 nan 0.000 0.494 68 N N 0.505 119.323 118.700 0.196 0.000 2.357 68 N HA 0.103 4.843 4.740 0.000 0.000 0.257 68 N C -0.360 175.186 175.510 0.060 0.000 1.250 68 N CA -0.654 52.485 53.050 0.148 0.000 0.862 68 N CB 1.008 39.570 38.487 0.125 0.000 1.066 68 N HN 0.096 nan 8.380 nan 0.000 0.468 69 P HA -0.132 nan 4.420 nan 0.000 0.218 69 P C 0.362 177.737 177.300 0.124 0.000 1.146 69 P CA 1.232 64.346 63.100 0.022 0.000 0.820 69 P CB 0.263 32.007 31.700 0.073 0.000 0.778 70 E N -1.830 118.440 120.200 0.118 0.000 2.494 70 E HA 0.025 4.376 4.350 0.000 0.000 0.193 70 E C 0.346 176.999 176.600 0.088 0.000 1.074 70 E CA 0.345 56.819 56.400 0.122 0.000 0.867 70 E CB -0.466 29.281 29.700 0.078 0.000 0.924 70 E HN 0.301 nan 8.360 nan 0.000 0.502 71 c N 0.710 119.358 118.600 0.080 0.000 2.863 71 c HA 0.214 4.784 4.570 0.000 0.000 0.284 71 c C 1.373 175.505 174.090 0.071 0.000 1.426 71 c CA -0.877 55.494 56.329 0.070 0.000 1.782 71 c CB -0.495 42.071 42.510 0.094 0.000 2.554 71 c HN 0.184 nan 8.230 nan 0.000 0.566 72 D N 1.591 122.028 120.400 0.063 0.000 2.221 72 D HA -0.092 4.549 4.640 0.000 0.000 0.204 72 D C 1.908 178.237 176.300 0.047 0.000 0.982 72 D CA 1.053 55.079 54.000 0.042 0.000 0.857 72 D CB -0.077 40.741 40.800 0.030 0.000 0.934 72 D HN 0.489 nan 8.370 nan 0.000 0.475 73 L N -0.070 121.178 121.223 0.041 0.000 2.265 73 L HA -0.114 4.226 4.340 0.000 0.000 0.215 73 L C 1.952 178.831 176.870 0.014 0.000 1.117 73 L CA 0.581 55.433 54.840 0.020 0.000 0.782 73 L CB -0.171 41.886 42.059 -0.003 0.000 0.914 73 L HN 0.098 nan 8.230 nan 0.000 0.441 74 L N -1.457 119.785 121.223 0.032 0.000 2.529 74 L HA -0.021 4.319 4.340 0.000 0.000 0.223 74 L C 2.140 179.111 176.870 0.168 0.000 1.113 74 L CA -0.010 54.860 54.840 0.049 0.000 0.861 74 L CB -0.254 41.816 42.059 0.017 0.000 1.012 74 L HN 0.195 nan 8.230 nan 0.000 0.461 75 L N 0.398 121.703 121.223 0.138 0.000 2.263 75 L HA -0.188 4.152 4.340 0.000 0.000 0.216 75 L C 2.547 179.502 176.870 0.142 0.000 1.111 75 L CA 1.846 56.764 54.840 0.130 0.000 0.773 75 L CB -0.936 41.143 42.059 0.032 0.000 0.906 75 L HN 0.486 nan 8.230 nan 0.000 0.439 76 T N -4.700 109.927 114.554 0.121 0.000 3.044 76 T HA 0.163 4.513 4.350 0.000 0.000 0.250 76 T C 0.697 175.486 174.700 0.149 0.000 1.081 76 T CA -0.250 61.920 62.100 0.117 0.000 1.040 76 T CB -0.200 68.710 68.868 0.071 0.000 0.962 76 T HN -0.044 nan 8.240 nan 0.000 0.506 77 V N 3.255 123.267 119.914 0.163 0.000 2.614 77 V HA 0.434 4.555 4.120 0.000 0.000 0.291 77 V C 1.115 177.364 176.094 0.259 0.000 1.049 77 V CA 0.431 62.823 62.300 0.154 0.000 1.038 77 V CB 1.186 33.044 31.823 0.059 0.000 0.980 77 V HN 0.699 nan 8.190 nan 0.000 0.481 78 S N 0.844 116.656 115.700 0.187 0.000 2.800 78 S HA 0.243 4.713 4.470 0.000 0.000 0.266 78 S C 0.173 174.723 174.600 -0.084 0.000 1.029 78 S CA 0.175 58.431 58.200 0.093 0.000 1.302 78 S CB 0.493 63.839 63.200 0.243 0.000 1.212 78 S HN 0.747 nan 8.310 nan 0.000 0.683 79 S N 0.829 116.540 115.700 0.019 0.000 2.548 79 S HA 0.793 5.263 4.470 0.000 0.000 0.276 79 S C -1.924 172.668 174.600 -0.014 0.000 1.129 79 S CA -0.619 57.450 58.200 -0.218 0.000 0.931 79 S CB 1.047 64.153 63.200 -0.157 0.000 1.068 79 S HN 0.817 nan 8.310 nan 0.000 0.480 80 W N 2.074 123.280 121.300 -0.157 0.000 3.153 80 W HA 0.540 5.201 4.660 0.000 0.000 0.316 80 W C 0.134 176.579 176.519 -0.124 0.000 1.255 80 W CA -0.217 57.019 57.345 -0.181 0.000 1.192 80 W CB 0.238 29.544 29.460 -0.258 0.000 1.400 80 W HN 0.510 nan 8.180 nan 0.000 0.568 81 S N -0.019 115.712 115.700 0.052 0.000 2.503 81 S HA 0.352 4.822 4.470 0.000 0.000 0.217 81 S C -0.188 174.618 174.600 0.343 0.000 0.999 81 S CA 0.937 59.202 58.200 0.108 0.000 0.914 81 S CB -0.476 62.808 63.200 0.140 0.000 0.782 81 S HN 1.043 nan 8.310 nan 0.000 0.520 82 Y N -1.826 118.625 120.300 0.251 0.000 2.717 82 Y HA 0.636 5.187 4.550 0.000 0.000 0.345 82 Y C -1.789 174.126 175.900 0.024 0.000 1.187 82 Y CA -1.816 56.381 58.100 0.162 0.000 1.128 82 Y CB 0.317 38.795 38.460 0.029 0.000 1.360 82 Y HN -0.035 nan 8.280 nan 0.000 0.467 83 I N 2.794 123.388 120.570 0.040 0.000 2.412 83 I HA 0.611 4.781 4.170 0.000 0.000 0.296 83 I C -0.883 175.157 176.117 -0.128 0.000 0.987 83 I CA -1.366 59.773 61.300 -0.269 0.000 1.180 83 I CB 1.852 39.618 38.000 -0.388 0.000 1.340 83 I HN 0.487 nan 8.210 nan 0.000 0.455 84 V N 5.759 125.539 119.914 -0.223 0.000 2.444 84 V HA 0.342 4.462 4.120 0.000 0.000 0.294 84 V C -0.193 175.805 176.094 -0.160 0.000 1.022 84 V CA -0.637 61.588 62.300 -0.126 0.000 0.850 84 V CB 1.549 33.318 31.823 -0.091 0.000 0.992 84 V HN 0.697 nan 8.190 nan 0.000 0.426 85 E N 2.211 122.342 120.200 -0.114 0.000 2.202 85 E HA 0.627 4.977 4.350 0.000 0.000 0.272 85 E C -0.193 176.365 176.600 -0.070 0.000 0.951 85 E CA -0.434 55.905 56.400 -0.102 0.000 0.813 85 E CB 2.276 31.925 29.700 -0.085 0.000 1.151 85 E HN 0.847 nan 8.360 nan 0.000 0.398 86 T N -1.522 112.995 114.554 -0.061 0.000 2.919 86 T HA 0.222 4.572 4.350 0.000 0.000 0.282 86 T C 0.965 175.648 174.700 -0.027 0.000 1.020 86 T CA -0.716 61.360 62.100 -0.041 0.000 0.994 86 T CB 1.391 70.234 68.868 -0.042 0.000 1.180 86 T HN 0.207 nan 8.240 nan 0.000 0.566 87 S N 0.807 116.497 115.700 -0.016 0.000 2.500 87 S HA -0.019 4.452 4.470 0.000 0.000 0.239 87 S C 1.075 175.669 174.600 -0.011 0.000 0.989 87 S CA 0.482 58.677 58.200 -0.009 0.000 0.951 87 S CB -0.426 62.774 63.200 -0.001 0.000 0.759 87 S HN 0.678 nan 8.310 nan 0.000 0.523 88 N N 1.007 119.696 118.700 -0.017 0.000 2.328 88 N HA 0.170 4.910 4.740 0.000 0.000 0.247 88 N C -0.828 174.670 175.510 -0.021 0.000 1.165 88 N CA 0.038 53.078 53.050 -0.017 0.000 0.873 88 N CB 0.865 39.342 38.487 -0.017 0.000 1.125 88 N HN 0.033 nan 8.380 nan 0.000 0.513 89 S N 1.159 116.844 115.700 -0.025 0.000 4.087 89 S HA 0.119 4.589 4.470 0.000 0.000 0.213 89 S C 0.520 175.110 174.600 -0.017 0.000 1.415 89 S CA -0.374 57.809 58.200 -0.028 0.000 0.893 89 S CB 0.132 63.309 63.200 -0.039 0.000 1.529 89 S HN 0.194 nan 8.310 nan 0.000 0.457 90 D N 1.033 121.425 120.400 -0.013 0.000 2.417 90 D HA 0.038 4.678 4.640 0.000 0.000 0.207 90 D C -0.140 176.156 176.300 -0.006 0.000 1.075 90 D CA 0.080 54.075 54.000 -0.009 0.000 0.851 90 D CB 0.049 40.845 40.800 -0.006 0.000 0.976 90 D HN 0.330 nan 8.370 nan 0.000 0.505 91 N N 0.875 119.574 118.700 -0.001 0.000 2.402 91 N HA 0.327 5.068 4.740 0.000 0.000 0.259 91 N C 0.559 176.077 175.510 0.012 0.000 1.167 91 N CA -0.043 53.014 53.050 0.011 0.000 0.949 91 N CB 1.286 39.784 38.487 0.019 0.000 1.212 91 N HN 0.086 nan 8.380 nan 0.000 0.493 92 G N 0.146 108.950 108.800 0.005 0.000 2.890 92 G HA2 0.070 4.030 3.960 0.000 0.000 0.199 92 G HA3 0.070 4.030 3.960 0.000 0.000 0.199 92 G C -0.471 174.437 174.900 0.013 0.000 1.729 92 G CA -0.379 44.708 45.100 -0.021 0.000 0.767 92 G HN 0.408 nan 8.290 nan 0.000 0.804 93 T N 0.479 115.017 114.554 -0.027 0.000 2.987 93 T HA 0.285 4.635 4.350 0.000 0.000 0.288 93 T C 1.602 176.399 174.700 0.160 0.000 0.981 93 T CA 0.185 62.307 62.100 0.036 0.000 1.031 93 T CB -0.086 68.770 68.868 -0.019 0.000 0.976 93 T HN 0.740 nan 8.240 nan 0.000 0.612 94 c N 1.597 120.295 118.600 0.164 0.000 2.422 94 c HA 0.071 4.641 4.570 0.000 0.000 0.279 94 c C 1.144 175.311 174.090 0.128 0.000 1.305 94 c CA -0.682 55.689 56.329 0.070 0.000 1.757 94 c CB -1.760 40.725 42.510 -0.041 0.000 1.962 94 c HN 0.809 nan 8.230 nan 0.000 0.499 95 Y N 4.679 125.069 120.300 0.149 0.000 2.383 95 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 95 Y C -1.970 174.077 175.900 0.245 0.000 0.986 95 Y CA -2.879 55.340 58.100 0.198 0.000 1.175 95 Y CB 0.763 39.375 38.460 0.254 0.000 1.152 95 Y HN 0.141 nan 8.280 nan 0.000 0.511 96 P HA 0.220 nan 4.420 nan 0.000 0.264 96 P C -0.154 177.319 177.300 0.289 0.000 1.183 96 P CA 0.635 63.839 63.100 0.174 0.000 0.763 96 P CB 1.130 32.845 31.700 0.025 0.000 0.807 97 G N 1.493 110.428 108.800 0.225 0.000 2.315 97 G HA2 0.269 4.229 3.960 0.000 0.000 0.294 97 G HA3 0.269 4.229 3.960 0.000 0.000 0.294 97 G C -2.161 172.812 174.900 0.121 0.000 1.300 97 G CA -0.578 44.608 45.100 0.143 0.000 0.843 97 G HN 0.544 nan 8.290 nan 0.000 0.527 98 D N -0.774 119.642 120.400 0.025 0.000 2.217 98 D HA 0.588 5.229 4.640 0.000 0.000 0.243 98 D C -1.077 175.241 176.300 0.030 0.000 1.054 98 D CA -0.535 53.488 54.000 0.039 0.000 0.838 98 D CB 1.272 42.072 40.800 0.001 0.000 1.162 98 D HN 0.264 nan 8.370 nan 0.000 0.472 99 F N 5.512 125.447 119.950 -0.024 0.000 2.335 99 F HA 0.309 4.836 4.527 0.000 0.000 0.365 99 F C -0.025 175.773 175.800 -0.003 0.000 1.122 99 F CA -1.141 56.842 58.000 -0.028 0.000 1.151 99 F CB 0.371 39.271 39.000 -0.166 0.000 1.282 99 F HN 0.224 nan 8.300 nan 0.000 0.513 100 I N 5.955 126.581 120.570 0.092 0.000 2.598 100 I HA -0.047 4.123 4.170 0.000 0.000 0.284 100 I C 0.478 176.852 176.117 0.429 0.000 1.140 100 I CA 0.271 61.654 61.300 0.139 0.000 1.420 100 I CB -0.133 37.808 38.000 -0.097 0.000 1.387 100 I HN 0.653 nan 8.210 nan 0.000 0.553 101 D N 4.575 125.199 120.400 0.374 0.000 2.723 101 D HA -0.295 4.345 4.640 0.000 0.000 0.236 101 D C 0.953 177.596 176.300 0.572 0.000 1.138 101 D CA 0.676 54.943 54.000 0.446 0.000 0.676 101 D CB -1.291 39.773 40.800 0.439 0.000 1.069 101 D HN 0.704 nan 8.370 nan 0.000 0.430 102 Y N 0.938 121.391 120.300 0.255 0.000 2.145 102 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 102 Y C 2.027 177.852 175.900 -0.125 0.000 1.145 102 Y CA 2.383 60.426 58.100 -0.096 0.000 1.148 102 Y CB -0.013 38.272 38.460 -0.292 0.000 0.981 102 Y HN -0.006 nan 8.280 nan 0.000 0.507 103 E N 0.186 120.315 120.200 -0.117 0.000 2.153 103 E HA -0.170 4.180 4.350 0.000 0.000 0.194 103 E C 2.082 178.603 176.600 -0.132 0.000 0.988 103 E CA 1.388 57.665 56.400 -0.205 0.000 0.811 103 E CB -0.194 29.476 29.700 -0.051 0.000 0.746 103 E HN 0.458 nan 8.360 nan 0.000 0.466 104 E N 0.030 120.251 120.200 0.035 0.000 2.072 104 E HA -0.130 4.220 4.350 0.000 0.000 0.191 104 E C 2.011 178.601 176.600 -0.018 0.000 0.985 104 E CA 0.462 56.938 56.400 0.125 0.000 0.801 104 E CB -0.246 29.674 29.700 0.366 0.000 0.750 104 E HN 0.185 nan 8.360 nan 0.000 0.452 105 L N 1.605 122.689 121.223 -0.233 0.000 2.017 105 L HA -0.159 4.181 4.340 0.000 0.000 0.208 105 L C 2.225 178.814 176.870 -0.469 0.000 1.073 105 L CA 1.725 56.127 54.840 -0.731 0.000 0.745 105 L CB -0.467 40.935 42.059 -1.096 0.000 0.894 105 L HN -0.046 nan 8.230 nan 0.000 0.432 106 R N -0.574 119.643 120.500 -0.472 0.000 2.103 106 R HA -0.235 4.106 4.340 0.000 0.000 0.242 106 R C 2.208 178.386 176.300 -0.204 0.000 1.142 106 R CA 1.616 57.492 56.100 -0.372 0.000 0.960 106 R CB -0.419 29.598 30.300 -0.471 0.000 0.858 106 R HN 0.382 nan 8.270 nan 0.000 0.439 107 E N 0.669 120.774 120.200 -0.158 0.000 2.077 107 E HA -0.181 4.169 4.350 0.000 0.000 0.193 107 E C 1.973 178.549 176.600 -0.041 0.000 0.989 107 E CA 1.310 57.667 56.400 -0.071 0.000 0.800 107 E CB 0.038 29.721 29.700 -0.030 0.000 0.746 107 E HN 0.187 nan 8.360 nan 0.000 0.452 108 Q N -0.538 119.225 119.800 -0.062 0.000 2.226 108 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 108 Q C 1.737 177.733 176.000 -0.007 0.000 0.975 108 Q CA 0.721 56.509 55.803 -0.026 0.000 0.866 108 Q CB -0.071 28.622 28.738 -0.075 0.000 0.915 108 Q HN 0.294 nan 8.270 nan 0.000 0.440 109 L N 0.263 121.468 121.223 -0.029 0.000 2.395 109 L HA -0.004 4.336 4.340 0.000 0.000 0.218 109 L C 2.186 179.128 176.870 0.121 0.000 1.130 109 L CA 0.946 55.828 54.840 0.070 0.000 0.826 109 L CB -0.956 41.139 42.059 0.059 0.000 0.941 109 L HN 0.018 nan 8.230 nan 0.000 0.451 110 S N 0.084 115.820 115.700 0.060 0.000 2.381 110 S HA -0.215 4.256 4.470 0.000 0.000 0.230 110 S C 1.668 176.319 174.600 0.085 0.000 1.052 110 S CA 1.910 60.149 58.200 0.064 0.000 1.068 110 S CB -0.264 62.954 63.200 0.029 0.000 0.918 110 S HN 0.674 nan 8.310 nan 0.000 0.448 111 S N 0.050 115.792 115.700 0.071 0.000 2.574 111 S HA 0.345 4.815 4.470 0.000 0.000 0.242 111 S C -0.102 174.522 174.600 0.041 0.000 0.982 111 S CA -0.585 57.645 58.200 0.050 0.000 0.977 111 S CB 0.232 63.453 63.200 0.035 0.000 0.814 111 S HN 0.083 nan 8.310 nan 0.000 0.464 112 V N 3.627 123.594 119.914 0.089 0.000 2.389 112 V HA 0.256 4.377 4.120 0.000 0.000 0.264 112 V C 1.353 177.331 176.094 -0.194 0.000 1.049 112 V CA 0.110 62.439 62.300 0.048 0.000 0.932 112 V CB 0.686 32.651 31.823 0.237 0.000 1.011 112 V HN 0.678 nan 8.190 nan 0.000 0.475 113 S N 2.811 118.311 115.700 -0.333 0.000 2.478 113 S HA 0.148 4.618 4.470 0.000 0.000 0.222 113 S C 0.667 174.672 174.600 -0.992 0.000 1.008 113 S CA 0.327 58.181 58.200 -0.576 0.000 0.928 113 S CB 0.092 63.105 63.200 -0.310 0.000 0.781 113 S HN 1.061 nan 8.310 nan 0.000 0.518 114 S N 0.096 115.323 115.700 -0.789 0.000 2.645 114 S HA 0.657 5.128 4.470 0.000 0.000 0.268 114 S C -1.356 173.114 174.600 -0.218 0.000 1.110 114 S CA -1.105 56.620 58.200 -0.793 0.000 0.823 114 S CB 0.495 63.425 63.200 -0.449 0.000 1.091 114 S HN 0.775 nan 8.310 nan 0.000 0.466 115 F N -0.854 119.125 119.950 0.048 0.000 2.664 115 F HA 0.854 5.381 4.527 0.000 0.000 0.317 115 F C -1.078 174.852 175.800 0.217 0.000 1.108 115 F CA -1.515 56.597 58.000 0.186 0.000 0.957 115 F CB 0.729 39.918 39.000 0.315 0.000 1.365 115 F HN 0.694 nan 8.300 nan 0.000 0.475 116 E N 1.496 122.042 120.200 0.577 0.000 2.121 116 E HA 0.209 4.559 4.350 0.000 0.000 0.255 116 E C -0.957 175.865 176.600 0.369 0.000 0.906 116 E CA -0.795 55.845 56.400 0.401 0.000 0.745 116 E CB 1.747 31.581 29.700 0.223 0.000 1.155 116 E HN 0.542 nan 8.360 nan 0.000 0.424 117 K N 4.033 124.619 120.400 0.310 0.000 2.412 117 K HA 0.223 4.544 4.320 0.000 0.000 0.281 117 K C -0.868 175.825 176.600 0.155 0.000 1.027 117 K CA -0.037 56.243 56.287 -0.012 0.000 0.989 117 K CB 0.327 32.803 32.500 -0.040 0.000 0.935 117 K HN 0.426 nan 8.250 nan 0.000 0.475 118 F N 0.288 120.133 119.950 -0.174 0.000 2.619 118 F HA 0.273 4.801 4.527 0.000 0.000 0.308 118 F C -0.735 174.964 175.800 -0.167 0.000 1.097 118 F CA -1.169 56.776 58.000 -0.092 0.000 0.953 118 F CB 1.263 40.189 39.000 -0.123 0.000 1.287 118 F HN 0.485 nan 8.300 nan 0.000 0.446 119 E N 3.923 124.028 120.200 -0.158 0.000 1.802 119 E HA 0.126 4.476 4.350 0.000 0.000 0.265 119 E C 1.116 177.438 176.600 -0.463 0.000 1.168 119 E CA -0.189 55.862 56.400 -0.581 0.000 1.033 119 E CB 0.212 29.601 29.700 -0.517 0.000 1.095 119 E HN 0.855 nan 8.360 nan 0.000 0.436 120 I N 3.285 123.359 120.570 -0.828 0.000 2.248 120 I HA -0.228 3.943 4.170 0.000 0.000 0.248 120 I C -0.077 175.633 176.117 -0.677 0.000 1.107 120 I CA 1.368 62.151 61.300 -0.862 0.000 1.373 120 I CB 0.198 37.390 38.000 -1.347 0.000 1.055 120 I HN 0.379 nan 8.210 nan 0.000 0.418 121 F N 1.417 121.168 119.950 -0.331 0.000 2.691 121 F HA 0.391 4.918 4.527 0.000 0.000 0.371 121 F C -2.320 173.329 175.800 -0.250 0.000 1.159 121 F CA -2.274 55.569 58.000 -0.262 0.000 1.174 121 F CB 0.742 39.658 39.000 -0.140 0.000 1.419 121 F HN -0.158 nan 8.300 nan 0.000 0.514 122 P HA -0.093 nan 4.420 nan 0.000 0.256 122 P C 0.803 178.066 177.300 -0.061 0.000 1.173 122 P CA 0.391 63.425 63.100 -0.109 0.000 0.768 122 P CB 0.774 32.420 31.700 -0.089 0.000 0.758 123 K N 3.486 123.888 120.400 0.003 0.000 2.034 123 K HA -0.206 4.115 4.320 0.000 0.000 0.214 123 K C 1.393 178.051 176.600 0.097 0.000 1.051 123 K CA 2.345 58.704 56.287 0.120 0.000 0.931 123 K CB -0.519 32.040 32.500 0.098 0.000 0.715 123 K HN 0.483 nan 8.250 nan 0.000 0.446 124 T N -2.060 112.514 114.554 0.033 0.000 3.215 124 T HA 0.042 4.393 4.350 0.000 0.000 0.254 124 T C 1.093 175.784 174.700 -0.014 0.000 1.149 124 T CA 0.741 62.854 62.100 0.022 0.000 1.042 124 T CB -0.001 68.876 68.868 0.016 0.000 0.966 124 T HN 0.327 nan 8.240 nan 0.000 0.534 125 S N -1.647 114.013 115.700 -0.066 0.000 2.800 125 S HA 0.237 4.708 4.470 0.000 0.000 0.266 125 S C 1.393 175.852 174.600 -0.234 0.000 1.029 125 S CA -0.122 58.012 58.200 -0.110 0.000 1.302 125 S CB -0.040 63.109 63.200 -0.085 0.000 1.212 125 S HN 0.290 nan 8.310 nan 0.000 0.683 126 S N 0.734 116.172 115.700 -0.436 0.000 2.458 126 S HA 0.212 4.683 4.470 0.000 0.000 0.223 126 S C -0.385 173.568 174.600 -1.079 0.000 1.019 126 S CA -0.021 57.621 58.200 -0.929 0.000 0.937 126 S CB -0.277 62.048 63.200 -1.459 0.000 0.788 126 S HN 0.793 nan 8.310 nan 0.000 0.511 127 W N 1.521 122.773 121.300 -0.081 0.000 2.148 127 W HA 0.451 5.111 4.660 0.000 0.000 0.288 127 W C -2.612 173.897 176.519 -0.016 0.000 0.920 127 W CA -1.913 55.404 57.345 -0.047 0.000 1.904 127 W CB -0.101 29.315 29.460 -0.073 0.000 2.083 127 W HN 0.021 nan 8.180 nan 0.000 0.398 128 P HA -0.155 nan 4.420 nan 0.000 0.220 128 P C 0.785 178.085 177.300 0.001 0.000 1.148 128 P CA 1.538 64.654 63.100 0.027 0.000 0.803 128 P CB 0.351 32.042 31.700 -0.016 0.000 0.782 129 N N -1.152 117.540 118.700 -0.013 0.000 2.279 129 N HA 0.060 4.801 4.740 0.000 0.000 0.226 129 N C -0.082 175.069 175.510 -0.598 0.000 1.126 129 N CA 0.222 53.123 53.050 -0.248 0.000 0.846 129 N CB 0.055 38.364 38.487 -0.297 0.000 1.050 129 N HN 0.352 nan 8.380 nan 0.000 0.502 130 H N -0.401 118.616 119.070 -0.088 0.000 2.980 130 H HA 0.208 4.764 4.556 0.000 0.000 0.367 130 H C -0.749 174.509 175.328 -0.117 0.000 1.206 130 H CA -0.617 55.319 56.048 -0.188 0.000 1.126 130 H CB 2.117 31.686 29.762 -0.323 0.000 1.838 130 H HN -0.050 nan 8.280 nan 0.000 0.552 131 E N 1.493 121.675 120.200 -0.030 0.000 2.223 131 E HA 0.097 4.447 4.350 0.000 0.000 0.282 131 E C -0.057 176.499 176.600 -0.074 0.000 1.046 131 E CA -0.273 56.093 56.400 -0.057 0.000 0.857 131 E CB 0.537 30.181 29.700 -0.094 0.000 1.055 131 E HN 0.675 nan 8.360 nan 0.000 0.409 132 T N 2.100 116.631 114.554 -0.038 0.000 3.255 132 T HA 0.273 4.624 4.350 0.000 0.000 0.243 132 T C 0.481 175.157 174.700 -0.040 0.000 1.057 132 T CA -0.612 61.469 62.100 -0.033 0.000 1.121 132 T CB -0.309 68.603 68.868 0.073 0.000 1.104 132 T HN 0.646 nan 8.240 nan 0.000 0.571 133 R N 0.332 120.723 120.500 -0.181 0.000 3.756 133 R HA -0.188 4.152 4.340 0.000 0.000 0.223 133 R C 1.258 177.316 176.300 -0.403 0.000 1.150 133 R CA 0.979 56.930 56.100 -0.249 0.000 0.788 133 R CB -1.265 28.877 30.300 -0.262 0.000 1.101 133 R HN 0.699 nan 8.270 nan 0.000 0.563 134 G N 0.913 109.472 108.800 -0.401 0.000 3.284 134 G HA2 0.345 4.305 3.960 0.000 0.000 0.251 134 G HA3 0.345 4.305 3.960 0.000 0.000 0.251 134 G C 0.231 174.886 174.900 -0.407 0.000 0.913 134 G CA 0.024 44.777 45.100 -0.578 0.000 1.947 134 G HN 0.164 nan 8.290 nan 0.000 0.635 135 V N -1.999 117.758 119.914 -0.262 0.000 3.046 135 V HA 0.981 5.102 4.120 0.000 0.000 0.316 135 V C -0.275 175.884 176.094 0.108 0.000 1.104 135 V CA -0.851 61.451 62.300 0.003 0.000 1.006 135 V CB 1.975 33.815 31.823 0.029 0.000 1.058 135 V HN 0.204 nan 8.190 nan 0.000 0.440 136 T N 0.290 115.000 114.554 0.260 0.000 2.932 136 T HA 0.659 5.009 4.350 0.000 0.000 0.318 136 T C 0.641 175.463 174.700 0.203 0.000 1.265 136 T CA 0.239 62.521 62.100 0.303 0.000 1.036 136 T CB 1.777 70.992 68.868 0.577 0.000 1.209 136 T HN 1.572 nan 8.240 nan 0.000 0.484 137 A N 2.149 125.055 122.820 0.143 0.000 2.168 137 A HA 0.403 4.724 4.320 0.000 0.000 0.215 137 A C 2.295 179.925 177.584 0.076 0.000 1.152 137 A CA 1.557 53.648 52.037 0.089 0.000 0.716 137 A CB -0.815 18.220 19.000 0.059 0.000 0.794 137 A HN 1.157 nan 8.150 nan 0.000 0.465 138 A N -1.621 121.256 122.820 0.095 0.000 2.066 138 A HA 0.033 4.354 4.320 0.000 0.000 0.218 138 A C 1.071 178.686 177.584 0.050 0.000 1.157 138 A CA 1.231 53.293 52.037 0.041 0.000 0.670 138 A CB -0.518 18.464 19.000 -0.030 0.000 0.804 138 A HN 0.558 nan 8.150 nan 0.000 0.453 139 c N 1.272 119.924 118.600 0.086 0.000 3.273 139 c HA 0.390 4.960 4.570 0.000 0.000 0.227 139 c C -2.541 171.595 174.090 0.078 0.000 1.409 139 c CA -1.614 54.727 56.329 0.019 0.000 1.516 139 c CB 0.152 42.595 42.510 -0.111 0.000 1.853 139 c HN 0.411 nan 8.230 nan 0.000 0.472 140 P HA 0.253 nan 4.420 nan 0.000 0.277 140 P C -1.329 176.072 177.300 0.169 0.000 1.240 140 P CA 0.015 63.179 63.100 0.107 0.000 0.798 140 P CB 1.483 33.220 31.700 0.062 0.000 0.979 141 Y N 1.203 121.518 120.300 0.025 0.000 2.396 141 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 141 Y C 0.132 176.045 175.900 0.021 0.000 1.034 141 Y CA -0.212 57.902 58.100 0.022 0.000 1.057 141 Y CB 1.388 39.867 38.460 0.031 0.000 1.220 141 Y HN 0.751 nan 8.280 nan 0.000 0.440 142 A N 3.747 126.220 122.820 -0.578 0.000 2.745 142 A HA -0.001 4.319 4.320 0.000 0.000 0.296 142 A C 1.803 179.301 177.584 -0.143 0.000 1.500 142 A CA 1.914 53.715 52.037 -0.393 0.000 0.766 142 A CB -2.099 16.670 19.000 -0.384 0.000 1.030 142 A HN 2.573 nan 8.150 nan 0.000 0.489 143 G N -2.293 106.451 108.800 -0.093 0.000 2.396 143 G HA2 0.088 4.048 3.960 0.000 0.000 0.242 143 G HA3 0.088 4.048 3.960 0.000 0.000 0.242 143 G C 1.108 176.011 174.900 0.004 0.000 1.069 143 G CA 1.395 46.474 45.100 -0.035 0.000 0.633 143 G HN 2.540 nan 8.290 nan 0.000 0.517 144 A N 0.376 123.210 122.820 0.024 0.000 2.304 144 A HA 0.739 5.059 4.320 0.000 0.000 0.271 144 A C 0.808 178.442 177.584 0.083 0.000 1.091 144 A CA 0.908 52.977 52.037 0.053 0.000 0.812 144 A CB 0.567 19.605 19.000 0.064 0.000 1.056 144 A HN 1.099 nan 8.150 nan 0.000 0.489 145 S N 0.465 116.210 115.700 0.075 0.000 2.549 145 S HA 0.440 4.910 4.470 0.000 0.000 0.279 145 S C 0.499 175.172 174.600 0.122 0.000 1.321 145 S CA 0.095 58.352 58.200 0.095 0.000 1.054 145 S CB 0.790 64.035 63.200 0.075 0.000 0.899 145 S HN 0.876 nan 8.310 nan 0.000 0.497 146 S N 1.025 116.820 115.700 0.158 0.000 3.359 146 S HA 0.893 5.363 4.470 0.000 0.000 0.323 146 S C -1.740 173.031 174.600 0.285 0.000 1.143 146 S CA -0.484 57.825 58.200 0.182 0.000 0.989 146 S CB 0.665 63.970 63.200 0.174 0.000 1.375 146 S HN 0.542 nan 8.310 nan 0.000 0.728 147 F N -0.467 119.484 119.950 0.001 0.000 3.052 147 F HA 0.550 5.077 4.527 0.000 0.000 0.323 147 F C -1.821 173.927 175.800 -0.086 0.000 1.178 147 F CA -1.150 56.816 58.000 -0.057 0.000 0.892 147 F CB 0.296 39.350 39.000 0.090 0.000 1.416 147 F HN 0.623 nan 8.300 nan 0.000 0.488 148 Y N 3.103 123.071 120.300 -0.552 0.000 2.480 148 Y HA 0.234 4.784 4.550 0.000 0.000 0.338 148 Y C 1.562 177.430 175.900 -0.054 0.000 1.220 148 Y CA -0.092 57.794 58.100 -0.357 0.000 1.430 148 Y CB 0.376 38.497 38.460 -0.565 0.000 1.311 148 Y HN 0.258 nan 8.280 nan 0.000 0.575 149 R N 1.067 121.647 120.500 0.132 0.000 2.161 149 R HA -0.029 4.311 4.340 0.000 0.000 0.213 149 R C 0.575 176.996 176.300 0.201 0.000 1.055 149 R CA 0.698 56.872 56.100 0.123 0.000 0.996 149 R CB -0.256 30.053 30.300 0.015 0.000 0.901 149 R HN 0.647 nan 8.270 nan 0.000 0.456 150 N N 0.363 119.158 118.700 0.159 0.000 2.353 150 N HA 0.111 4.852 4.740 0.000 0.000 0.185 150 N C 0.379 175.973 175.510 0.139 0.000 1.098 150 N CA 0.317 53.473 53.050 0.177 0.000 0.872 150 N CB 0.683 39.213 38.487 0.072 0.000 0.970 150 N HN 0.127 nan 8.380 nan 0.000 0.467 151 L N 0.353 121.682 121.223 0.176 0.000 2.323 151 L HA 0.500 4.840 4.340 0.000 0.000 0.265 151 L C -0.611 176.482 176.870 0.372 0.000 1.012 151 L CA -0.756 54.214 54.840 0.216 0.000 0.820 151 L CB 2.599 44.765 42.059 0.179 0.000 1.334 151 L HN -0.115 nan 8.230 nan 0.000 0.427 152 L N 1.770 123.173 121.223 0.300 0.000 2.415 152 L HA 0.308 4.648 4.340 0.000 0.000 0.268 152 L C -1.429 175.528 176.870 0.146 0.000 0.984 152 L CA -0.278 54.701 54.840 0.231 0.000 0.853 152 L CB 1.680 43.801 42.059 0.104 0.000 1.215 152 L HN 0.702 nan 8.230 nan 0.000 0.419 153 W N 7.614 128.810 121.300 -0.173 0.000 2.581 153 W HA 0.286 4.947 4.660 0.000 0.000 0.359 153 W C -0.853 175.491 176.519 -0.292 0.000 1.167 153 W CA -0.773 56.359 57.345 -0.354 0.000 1.517 153 W CB -0.078 28.858 29.460 -0.874 0.000 1.519 153 W HN 0.354 nan 8.180 nan 0.000 0.431 154 L N 7.271 128.538 121.223 0.074 0.000 2.371 154 L HA 0.407 4.747 4.340 0.000 0.000 0.272 154 L C 0.643 177.571 176.870 0.097 0.000 1.124 154 L CA -0.680 54.100 54.840 -0.100 0.000 0.816 154 L CB 0.624 42.460 42.059 -0.371 0.000 1.129 154 L HN 0.219 nan 8.230 nan 0.000 0.448 155 V N -0.082 119.828 119.914 -0.007 0.000 3.158 155 V HA 0.529 4.649 4.120 0.000 0.000 0.311 155 V C -0.499 175.675 176.094 0.134 0.000 1.181 155 V CA -1.280 61.058 62.300 0.064 0.000 1.054 155 V CB 1.784 33.431 31.823 -0.294 0.000 1.085 155 V HN 0.794 nan 8.190 nan 0.000 0.446 156 K N 1.167 121.691 120.400 0.208 0.000 2.380 156 K HA 0.317 4.637 4.320 0.000 0.000 0.267 156 K C -0.489 176.104 176.600 -0.012 0.000 0.990 156 K CA -0.314 56.071 56.287 0.164 0.000 0.946 156 K CB 0.764 33.377 32.500 0.188 0.000 0.937 156 K HN 0.815 nan 8.250 nan 0.000 0.491 157 K N 1.334 121.697 120.400 -0.062 0.000 2.358 157 K HA 0.224 4.544 4.320 0.000 0.000 0.260 157 K C -0.302 176.257 176.600 -0.068 0.000 0.956 157 K CA -0.180 56.056 56.287 -0.086 0.000 0.834 157 K CB 1.134 33.554 32.500 -0.133 0.000 1.102 157 K HN 0.905 nan 8.250 nan 0.000 0.431 158 G N 4.932 113.699 108.800 -0.054 0.000 2.386 158 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 158 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 158 G C 0.013 174.895 174.900 -0.030 0.000 0.979 158 G CA 0.689 45.764 45.100 -0.042 0.000 1.193 158 G HN 1.034 nan 8.290 nan 0.000 0.508 159 N N -2.039 116.649 118.700 -0.021 0.000 2.725 159 N HA -0.210 4.530 4.740 0.000 0.000 0.249 159 N C 0.120 175.640 175.510 0.016 0.000 1.103 159 N CA 1.847 54.896 53.050 -0.002 0.000 0.707 159 N CB -1.080 37.404 38.487 -0.006 0.000 1.043 159 N HN 1.138 nan 8.380 nan 0.000 0.553 160 S N -0.410 115.300 115.700 0.017 0.000 2.548 160 S HA 0.536 5.006 4.470 0.000 0.000 0.276 160 S C -1.528 173.109 174.600 0.062 0.000 1.129 160 S CA -0.616 57.601 58.200 0.030 0.000 0.931 160 S CB 1.389 64.574 63.200 -0.024 0.000 1.068 160 S HN 0.275 nan 8.310 nan 0.000 0.480 161 Y N 5.117 125.415 120.300 -0.002 0.000 2.609 161 Y HA 0.432 4.982 4.550 0.000 0.000 0.350 161 Y C -2.640 173.304 175.900 0.075 0.000 1.050 161 Y CA -1.895 56.241 58.100 0.060 0.000 1.290 161 Y CB 1.153 39.702 38.460 0.148 0.000 1.094 161 Y HN 0.499 nan 8.280 nan 0.000 0.583 162 P HA 0.018 nan 4.420 nan 0.000 0.270 162 P C -1.006 176.454 177.300 0.267 0.000 1.223 162 P CA -0.381 62.788 63.100 0.115 0.000 0.785 162 P CB 0.699 32.377 31.700 -0.037 0.000 0.923 163 K N 2.562 123.074 120.400 0.187 0.000 2.402 163 K HA 0.111 4.431 4.320 0.000 0.000 0.285 163 K C -0.314 176.384 176.600 0.164 0.000 1.054 163 K CA -0.326 56.058 56.287 0.162 0.000 1.001 163 K CB -0.503 32.070 32.500 0.121 0.000 0.946 163 K HN 0.311 nan 8.250 nan 0.000 0.473 164 L N 1.521 122.833 121.223 0.149 0.000 2.379 164 L HA 0.561 4.902 4.340 0.000 0.000 0.269 164 L C -0.351 176.574 176.870 0.092 0.000 1.084 164 L CA -0.114 54.798 54.840 0.121 0.000 0.802 164 L CB 1.904 43.929 42.059 -0.056 0.000 1.175 164 L HN 0.452 nan 8.230 nan 0.000 0.448 165 S N 1.322 117.076 115.700 0.091 0.000 2.750 165 S HA 0.695 5.166 4.470 0.000 0.000 0.276 165 S C -1.022 173.597 174.600 0.031 0.000 1.165 165 S CA -0.627 57.619 58.200 0.077 0.000 1.047 165 S CB 0.457 63.697 63.200 0.067 0.000 1.056 165 S HN 0.764 nan 8.310 nan 0.000 0.481 166 K N 2.191 122.613 120.400 0.037 0.000 2.471 166 K HA 0.736 5.057 4.320 0.000 0.000 0.252 166 K C -1.166 175.519 176.600 0.142 0.000 0.938 166 K CA -0.294 55.928 56.287 -0.109 0.000 0.796 166 K CB 1.947 34.105 32.500 -0.569 0.000 1.161 166 K HN 0.481 nan 8.250 nan 0.000 0.425 167 S N 2.102 117.927 115.700 0.208 0.000 2.566 167 S HA 0.568 5.039 4.470 0.000 0.000 0.298 167 S C -1.867 173.009 174.600 0.461 0.000 1.083 167 S CA -0.623 57.778 58.200 0.334 0.000 0.978 167 S CB 0.929 64.228 63.200 0.165 0.000 1.073 167 S HN 0.489 nan 8.310 nan 0.000 0.491 168 Y N 1.380 121.850 120.300 0.283 0.000 2.421 168 Y HA 0.586 5.136 4.550 0.000 0.000 0.339 168 Y C -1.515 174.446 175.900 0.102 0.000 0.996 168 Y CA -0.808 57.390 58.100 0.164 0.000 1.046 168 Y CB 0.921 39.401 38.460 0.033 0.000 1.226 168 Y HN 0.380 nan 8.280 nan 0.000 0.445 169 V N 6.266 125.649 119.914 -0.886 0.000 2.333 169 V HA 0.181 4.301 4.120 0.000 0.000 0.274 169 V C 0.038 175.534 176.094 -0.998 0.000 1.028 169 V CA -0.964 60.926 62.300 -0.683 0.000 0.851 169 V CB 0.909 32.531 31.823 -0.335 0.000 1.000 169 V HN 0.778 nan 8.190 nan 0.000 0.456 170 N N 4.271 122.649 118.700 -0.537 0.000 2.399 170 N HA -0.039 4.701 4.740 0.000 0.000 0.284 170 N C 0.696 176.121 175.510 -0.142 0.000 1.283 170 N CA 0.463 53.400 53.050 -0.188 0.000 0.972 170 N CB 0.039 38.556 38.487 0.049 0.000 1.328 170 N HN 0.699 nan 8.380 nan 0.000 0.486 171 N N 2.578 121.194 118.700 -0.141 0.000 2.236 171 N HA 0.090 4.831 4.740 0.000 0.000 0.196 171 N C 0.569 176.042 175.510 -0.062 0.000 1.114 171 N CA 0.179 53.170 53.050 -0.098 0.000 0.859 171 N CB 0.329 38.750 38.487 -0.109 0.000 0.982 171 N HN 0.317 nan 8.380 nan 0.000 0.493 172 K N -0.048 120.322 120.400 -0.050 0.000 2.432 172 K HA 0.166 4.486 4.320 0.000 0.000 0.196 172 K C 0.747 177.338 176.600 -0.015 0.000 1.038 172 K CA 0.714 56.969 56.287 -0.053 0.000 0.986 172 K CB -0.330 32.126 32.500 -0.075 0.000 0.782 172 K HN 0.225 nan 8.250 nan 0.000 0.485 173 G N 2.887 111.686 108.800 -0.002 0.000 2.256 173 G HA2 -0.309 3.651 3.960 0.000 0.000 0.272 173 G HA3 -0.309 3.651 3.960 0.000 0.000 0.272 173 G C -0.183 174.733 174.900 0.028 0.000 1.076 173 G CA 0.989 46.095 45.100 0.010 0.000 0.882 173 G HN 0.473 nan 8.290 nan 0.000 0.497 174 K N -1.860 118.568 120.400 0.046 0.000 2.809 174 K HA 0.411 4.731 4.320 0.000 0.000 0.293 174 K C -0.662 175.999 176.600 0.102 0.000 1.061 174 K CA -1.091 55.238 56.287 0.069 0.000 0.837 174 K CB 0.764 33.306 32.500 0.071 0.000 1.524 174 K HN 0.101 nan 8.250 nan 0.000 0.370 175 E N 0.676 120.949 120.200 0.122 0.000 2.398 175 E HA 0.248 4.598 4.350 0.000 0.000 0.263 175 E C -0.798 175.922 176.600 0.200 0.000 1.046 175 E CA -0.473 56.022 56.400 0.158 0.000 0.908 175 E CB 1.234 31.032 29.700 0.163 0.000 0.963 175 E HN 0.271 nan 8.360 nan 0.000 0.431 176 V N 3.760 123.817 119.914 0.238 0.000 2.443 176 V HA 0.127 4.247 4.120 0.000 0.000 0.293 176 V C -0.819 175.448 176.094 0.289 0.000 1.021 176 V CA -0.800 61.678 62.300 0.296 0.000 0.848 176 V CB 1.426 33.473 31.823 0.374 0.000 0.998 176 V HN 0.459 nan 8.190 nan 0.000 0.424 177 L N 7.718 129.113 121.223 0.286 0.000 2.315 177 L HA 0.561 4.901 4.340 0.000 0.000 0.283 177 L C -0.389 176.652 176.870 0.284 0.000 1.089 177 L CA 0.592 55.609 54.840 0.295 0.000 0.833 177 L CB 1.075 43.263 42.059 0.216 0.000 1.170 177 L HN 0.437 nan 8.230 nan 0.000 0.442 178 V N 6.698 126.813 119.914 0.334 0.000 2.448 178 V HA 0.499 4.619 4.120 0.000 0.000 0.295 178 V C -0.182 176.206 176.094 0.490 0.000 1.025 178 V CA -0.549 61.946 62.300 0.325 0.000 0.859 178 V CB 1.488 33.523 31.823 0.354 0.000 0.988 178 V HN 0.603 nan 8.190 nan 0.000 0.431 179 L N 4.981 126.434 121.223 0.382 0.000 2.346 179 L HA 0.846 5.186 4.340 0.000 0.000 0.274 179 L C -0.573 176.547 176.870 0.418 0.000 1.007 179 L CA -0.060 54.974 54.840 0.323 0.000 0.818 179 L CB 1.809 43.947 42.059 0.132 0.000 1.284 179 L HN 0.883 nan 8.230 nan 0.000 0.424 180 W N 0.944 122.317 121.300 0.120 0.000 3.025 180 W HA 0.891 5.552 4.660 0.000 0.000 0.343 180 W C -0.786 175.752 176.519 0.031 0.000 1.246 180 W CA -1.129 56.265 57.345 0.082 0.000 1.178 180 W CB 1.148 30.737 29.460 0.215 0.000 1.463 180 W HN 0.647 nan 8.180 nan 0.000 0.578 181 G N 0.199 109.074 108.800 0.126 0.000 2.574 181 G HA2 0.674 4.634 3.960 0.000 0.000 0.299 181 G HA3 0.674 4.634 3.960 0.000 0.000 0.299 181 G C -2.337 172.501 174.900 -0.103 0.000 1.298 181 G CA -1.147 43.860 45.100 -0.156 0.000 0.952 181 G HN 0.731 nan 8.290 nan 0.000 0.477 182 V N 1.642 121.413 119.914 -0.237 0.000 2.443 182 V HA 0.328 4.448 4.120 0.000 0.000 0.293 182 V C -0.338 175.513 176.094 -0.406 0.000 1.021 182 V CA -0.847 61.284 62.300 -0.282 0.000 0.848 182 V CB 1.201 32.862 31.823 -0.270 0.000 0.998 182 V HN 0.862 nan 8.190 nan 0.000 0.424 183 H N 5.169 123.914 119.070 -0.541 0.000 2.525 183 H HA 0.434 4.991 4.556 0.000 0.000 0.339 183 H C -1.082 173.908 175.328 -0.563 0.000 1.109 183 H CA -0.479 55.270 56.048 -0.497 0.000 1.352 183 H CB 0.992 30.538 29.762 -0.361 0.000 1.461 183 H HN 0.661 nan 8.280 nan 0.000 0.533 184 H N 5.354 124.011 119.070 -0.688 0.000 2.866 184 H HA 0.223 4.779 4.556 0.000 0.000 0.287 184 H C -2.493 172.540 175.328 -0.492 0.000 1.106 184 H CA -1.750 54.051 56.048 -0.411 0.000 1.396 184 H CB 1.436 31.095 29.762 -0.172 0.000 1.469 184 H HN 0.513 nan 8.280 nan 0.000 0.500 185 P HA 0.003 nan 4.420 nan 0.000 0.270 185 P C -1.600 175.748 177.300 0.081 0.000 1.223 185 P CA -1.112 62.006 63.100 0.030 0.000 0.785 185 P CB 1.033 32.848 31.700 0.192 0.000 0.923 186 P HA -0.043 nan 4.420 nan 0.000 0.224 186 P C 0.096 177.441 177.300 0.075 0.000 1.157 186 P CA 1.332 64.487 63.100 0.092 0.000 0.799 186 P CB 0.184 31.944 31.700 0.099 0.000 0.809 187 T N -4.284 110.319 114.554 0.081 0.000 2.896 187 T HA 0.356 4.706 4.350 0.000 0.000 0.297 187 T C 1.038 175.778 174.700 0.068 0.000 1.108 187 T CA -0.127 62.012 62.100 0.065 0.000 1.004 187 T CB 1.451 70.351 68.868 0.053 0.000 1.159 187 T HN -0.079 nan 8.240 nan 0.000 0.499 188 S N 0.203 115.937 115.700 0.056 0.000 2.474 188 S HA -0.129 4.341 4.470 0.000 0.000 0.235 188 S C 1.977 176.604 174.600 0.046 0.000 0.997 188 S CA 1.384 59.617 58.200 0.055 0.000 0.949 188 S CB -1.305 61.922 63.200 0.044 0.000 0.766 188 S HN 1.071 nan 8.310 nan 0.000 0.517 189 T N -0.567 114.010 114.554 0.038 0.000 2.942 189 T HA -0.009 4.342 4.350 0.000 0.000 0.265 189 T C 1.344 176.055 174.700 0.018 0.000 1.062 189 T CA 0.981 63.096 62.100 0.025 0.000 1.139 189 T CB -0.443 68.437 68.868 0.019 0.000 0.883 189 T HN 0.239 nan 8.240 nan 0.000 0.468 190 D N 1.027 121.448 120.400 0.035 0.000 2.183 190 D HA -0.051 4.589 4.640 0.000 0.000 0.203 190 D C 2.198 178.505 176.300 0.012 0.000 0.969 190 D CA 0.954 54.972 54.000 0.029 0.000 0.842 190 D CB -0.286 40.566 40.800 0.087 0.000 0.957 190 D HN 0.431 nan 8.370 nan 0.000 0.484 191 Q N 1.093 120.934 119.800 0.068 0.000 2.124 191 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 191 Q C 1.944 177.981 176.000 0.061 0.000 0.977 191 Q CA 1.494 57.372 55.803 0.125 0.000 0.850 191 Q CB -0.142 28.680 28.738 0.141 0.000 0.901 191 Q HN 0.301 nan 8.270 nan 0.000 0.429 192 Q N -1.229 118.584 119.800 0.022 0.000 2.123 192 Q HA -0.022 4.318 4.340 0.000 0.000 0.196 192 Q C 2.012 177.986 176.000 -0.043 0.000 0.958 192 Q CA 1.223 57.030 55.803 0.007 0.000 0.841 192 Q CB 0.034 28.780 28.738 0.013 0.000 0.915 192 Q HN 0.394 nan 8.270 nan 0.000 0.455 193 S N 0.702 116.360 115.700 -0.069 0.000 2.383 193 S HA -0.129 4.341 4.470 0.000 0.000 0.229 193 S C 1.809 176.290 174.600 -0.198 0.000 1.030 193 S CA 1.003 59.140 58.200 -0.105 0.000 1.002 193 S CB -0.127 63.016 63.200 -0.094 0.000 0.829 193 S HN 0.326 nan 8.310 nan 0.000 0.467 194 L N -1.152 119.870 121.223 -0.334 0.000 2.102 194 L HA 0.032 4.372 4.340 0.000 0.000 0.202 194 L C 1.061 177.497 176.870 -0.723 0.000 1.076 194 L CA 1.135 55.541 54.840 -0.724 0.000 0.761 194 L CB -0.133 41.192 42.059 -1.223 0.000 0.921 194 L HN 0.390 nan 8.230 nan 0.000 0.444 195 Y N -2.622 117.672 120.300 -0.009 0.000 2.717 195 Y HA 0.221 4.771 4.550 0.000 0.000 0.250 195 Y C 1.122 176.993 175.900 -0.047 0.000 1.149 195 Y CA -0.606 57.452 58.100 -0.072 0.000 1.211 195 Y CB 0.404 38.657 38.460 -0.345 0.000 1.289 195 Y HN -0.011 nan 8.280 nan 0.000 0.552 196 Q N -0.371 119.481 119.800 0.087 0.000 1.907 196 Q HA -0.294 4.046 4.340 0.000 0.000 0.186 196 Q C -0.405 175.633 176.000 0.063 0.000 2.907 196 Q CA 1.916 57.763 55.803 0.073 0.000 0.280 196 Q CB -1.531 27.269 28.738 0.103 0.000 0.444 196 Q HN 0.621 nan 8.270 nan 0.000 0.393 197 N N 1.513 120.246 118.700 0.056 0.000 2.315 197 N HA 0.183 4.923 4.740 0.000 0.000 0.270 197 N C 0.760 176.291 175.510 0.036 0.000 1.329 197 N CA 0.872 53.941 53.050 0.033 0.000 0.860 197 N CB 0.375 38.858 38.487 -0.006 0.000 1.095 197 N HN 0.534 nan 8.380 nan 0.000 0.487 198 A N 2.706 125.551 122.820 0.043 0.000 1.929 198 A HA -0.082 4.238 4.320 0.000 0.000 0.216 198 A C 0.496 178.108 177.584 0.046 0.000 1.176 198 A CA 1.000 53.065 52.037 0.047 0.000 0.628 198 A CB 0.196 19.222 19.000 0.042 0.000 0.816 198 A HN 0.604 nan 8.150 nan 0.000 0.444 199 D N 0.446 120.875 120.400 0.047 0.000 2.590 199 D HA 0.508 5.148 4.640 0.000 0.000 0.280 199 D C -0.132 176.215 176.300 0.078 0.000 1.197 199 D CA 0.178 54.215 54.000 0.061 0.000 0.967 199 D CB 0.733 41.571 40.800 0.064 0.000 0.987 199 D HN 0.370 nan 8.370 nan 0.000 0.508 200 A N 1.556 124.389 122.820 0.022 0.000 2.257 200 A HA 0.656 4.977 4.320 0.000 0.000 0.289 200 A C -0.583 177.021 177.584 0.034 0.000 1.095 200 A CA -0.308 51.694 52.037 -0.059 0.000 0.836 200 A CB 0.560 19.416 19.000 -0.240 0.000 1.111 200 A HN 0.460 nan 8.150 nan 0.000 0.497 201 Y N -2.901 117.360 120.300 -0.066 0.000 2.656 201 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 201 Y C -1.374 174.523 175.900 -0.003 0.000 1.179 201 Y CA -1.455 56.634 58.100 -0.018 0.000 1.050 201 Y CB 0.790 39.250 38.460 0.000 0.000 1.308 201 Y HN 0.474 nan 8.280 nan 0.000 0.456 202 V N 1.937 121.955 119.914 0.172 0.000 2.656 202 V HA 0.701 4.821 4.120 0.000 0.000 0.307 202 V C -0.841 175.484 176.094 0.384 0.000 1.051 202 V CA -0.525 61.867 62.300 0.153 0.000 0.893 202 V CB 1.657 33.569 31.823 0.148 0.000 0.999 202 V HN 0.876 nan 8.190 nan 0.000 0.426 203 S N 3.440 119.299 115.700 0.265 0.000 2.532 203 S HA 0.843 5.313 4.470 0.000 0.000 0.299 203 S C -1.263 173.347 174.600 0.015 0.000 1.105 203 S CA -0.414 57.898 58.200 0.186 0.000 1.018 203 S CB 1.655 64.989 63.200 0.223 0.000 1.021 203 S HN 0.509 nan 8.310 nan 0.000 0.483 204 V N 3.534 123.423 119.914 -0.041 0.000 2.638 204 V HA 0.894 5.014 4.120 0.000 0.000 0.306 204 V C 0.476 176.509 176.094 -0.102 0.000 1.052 204 V CA -0.274 61.837 62.300 -0.315 0.000 0.885 204 V CB 1.629 33.132 31.823 -0.534 0.000 0.999 204 V HN 1.055 nan 8.190 nan 0.000 0.424 205 G N 2.259 110.959 108.800 -0.167 0.000 2.706 205 G HA2 0.763 4.724 3.960 0.000 0.000 0.297 205 G HA3 0.763 4.724 3.960 0.000 0.000 0.297 205 G C -0.789 174.101 174.900 -0.017 0.000 1.403 205 G CA 0.140 45.227 45.100 -0.022 0.000 0.954 205 G HN 0.998 nan 8.290 nan 0.000 0.500 206 S N -0.610 115.123 115.700 0.055 0.000 2.903 206 S HA 0.640 5.110 4.470 0.000 0.000 0.314 206 S C 1.184 175.815 174.600 0.052 0.000 1.177 206 S CA 0.302 58.534 58.200 0.053 0.000 0.859 206 S CB 1.127 64.376 63.200 0.082 0.000 1.265 206 S HN 0.527 nan 8.310 nan 0.000 0.584 207 S N 0.956 116.686 115.700 0.050 0.000 2.402 207 S HA 0.030 4.500 4.470 0.000 0.000 0.229 207 S C 1.401 176.026 174.600 0.042 0.000 1.021 207 S CA 0.929 59.151 58.200 0.037 0.000 0.974 207 S CB -0.313 62.907 63.200 0.034 0.000 0.800 207 S HN 0.566 nan 8.310 nan 0.000 0.484 208 K N -0.556 119.887 120.400 0.073 0.000 2.350 208 K HA 0.225 4.545 4.320 0.000 0.000 0.196 208 K C 0.095 176.751 176.600 0.092 0.000 1.084 208 K CA 0.062 56.393 56.287 0.074 0.000 0.967 208 K CB -0.082 32.473 32.500 0.091 0.000 0.950 208 K HN 0.381 nan 8.250 nan 0.000 0.512 209 Y N 2.098 122.394 120.300 -0.007 0.000 2.308 209 Y HA 0.246 4.796 4.550 0.000 0.000 0.329 209 Y C -1.013 174.859 175.900 -0.048 0.000 1.111 209 Y CA -0.682 57.408 58.100 -0.016 0.000 1.179 209 Y CB 1.054 39.520 38.460 0.010 0.000 1.201 209 Y HN -0.049 nan 8.280 nan 0.000 0.483 210 D N 5.215 125.333 120.400 -0.469 0.000 2.591 210 D HA 0.319 4.959 4.640 0.000 0.000 0.222 210 D C -1.554 174.449 176.300 -0.495 0.000 1.360 210 D CA -0.485 53.320 54.000 -0.326 0.000 0.967 210 D CB 0.724 41.409 40.800 -0.192 0.000 1.456 210 D HN 0.697 nan 8.370 nan 0.000 0.588 211 R N 2.433 122.682 120.500 -0.417 0.000 2.643 211 R HA 0.601 4.942 4.340 0.000 0.000 0.269 211 R C -1.537 174.446 176.300 -0.529 0.000 1.037 211 R CA -0.845 54.938 56.100 -0.527 0.000 0.894 211 R CB 1.669 31.584 30.300 -0.642 0.000 1.238 211 R HN 0.375 nan 8.270 nan 0.000 0.459 212 R N 3.484 123.589 120.500 -0.657 0.000 2.561 212 R HA 0.442 4.782 4.340 0.000 0.000 0.297 212 R C -1.595 174.353 176.300 -0.587 0.000 0.969 212 R CA -0.443 55.395 56.100 -0.437 0.000 0.879 212 R CB 0.967 31.138 30.300 -0.214 0.000 1.178 212 R HN 0.366 nan 8.270 nan 0.000 0.445 213 F N 1.054 121.030 119.950 0.043 0.000 2.495 213 F HA 0.438 4.965 4.527 0.000 0.000 0.327 213 F C 0.268 176.122 175.800 0.089 0.000 1.103 213 F CA -0.716 57.317 58.000 0.055 0.000 0.949 213 F CB 2.467 41.486 39.000 0.033 0.000 1.142 213 F HN 0.226 nan 8.300 nan 0.000 0.457 214 T N 3.356 118.071 114.554 0.268 0.000 2.829 214 T HA 0.454 4.804 4.350 0.000 0.000 0.280 214 T C -2.696 172.150 174.700 0.243 0.000 0.999 214 T CA -1.650 60.569 62.100 0.197 0.000 0.983 214 T CB 1.751 70.694 68.868 0.126 0.000 0.968 214 T HN 0.167 nan 8.240 nan 0.000 0.446 215 P HA 0.162 nan 4.420 nan 0.000 0.268 215 P C -0.619 176.842 177.300 0.267 0.000 1.204 215 P CA -0.140 63.089 63.100 0.214 0.000 0.768 215 P CB 0.383 32.117 31.700 0.058 0.000 0.842 216 E N 3.001 123.442 120.200 0.402 0.000 2.173 216 E HA 0.262 4.612 4.350 0.000 0.000 0.249 216 E C -0.450 176.207 176.600 0.096 0.000 0.923 216 E CA -0.705 55.755 56.400 0.100 0.000 0.754 216 E CB 0.491 30.120 29.700 -0.118 0.000 1.177 216 E HN 0.302 nan 8.360 nan 0.000 0.430 217 I N 2.759 123.382 120.570 0.088 0.000 2.496 217 I HA 0.349 4.519 4.170 0.000 0.000 0.285 217 I C 0.221 176.366 176.117 0.047 0.000 1.080 217 I CA 0.329 61.673 61.300 0.073 0.000 1.404 217 I CB 1.036 39.080 38.000 0.072 0.000 1.403 217 I HN 0.561 nan 8.210 nan 0.000 0.539 218 A N 4.808 127.656 122.820 0.046 0.000 2.586 218 A HA 0.747 5.067 4.320 0.000 0.000 0.298 218 A C -1.271 176.337 177.584 0.040 0.000 1.013 218 A CA -0.501 51.557 52.037 0.035 0.000 0.707 218 A CB 0.258 19.269 19.000 0.019 0.000 1.276 218 A HN 0.874 nan 8.150 nan 0.000 0.414 219 A N 2.132 124.974 122.820 0.036 0.000 2.316 219 A HA 0.640 4.961 4.320 0.000 0.000 0.311 219 A C 0.415 178.017 177.584 0.030 0.000 1.339 219 A CA -0.313 51.747 52.037 0.039 0.000 0.960 219 A CB -0.129 18.892 19.000 0.035 0.000 1.152 219 A HN 0.710 nan 8.150 nan 0.000 0.547 220 R N 2.520 123.040 120.500 0.032 0.000 2.573 220 R HA 0.448 4.789 4.340 0.000 0.000 0.272 220 R C -2.641 173.672 176.300 0.022 0.000 1.009 220 R CA -1.935 54.180 56.100 0.024 0.000 1.059 220 R CB 0.150 30.465 30.300 0.025 0.000 1.112 220 R HN 0.372 nan 8.270 nan 0.000 0.517 221 P HA -0.096 nan 4.420 nan 0.000 0.263 221 P C -0.834 176.472 177.300 0.009 0.000 1.175 221 P CA 0.488 63.595 63.100 0.012 0.000 0.761 221 P CB 0.378 32.084 31.700 0.010 0.000 0.794 222 K N 1.748 122.152 120.400 0.006 0.000 2.412 222 K HA 0.281 4.601 4.320 0.000 0.000 0.281 222 K C -0.504 176.088 176.600 -0.012 0.000 1.027 222 K CA -0.197 56.088 56.287 -0.003 0.000 0.989 222 K CB 0.417 32.916 32.500 -0.002 0.000 0.935 222 K HN 0.183 nan 8.250 nan 0.000 0.475 223 V N 4.704 124.600 119.914 -0.029 0.000 2.483 223 V HA 0.259 4.379 4.120 0.000 0.000 0.297 223 V C 0.320 176.376 176.094 -0.062 0.000 1.027 223 V CA -0.777 61.504 62.300 -0.032 0.000 0.855 223 V CB 1.347 33.158 31.823 -0.020 0.000 0.995 223 V HN 0.863 nan 8.190 nan 0.000 0.424 224 R N 3.515 123.988 120.500 -0.044 0.000 3.641 224 R HA -0.245 4.095 4.340 0.000 0.000 0.286 224 R C 1.245 177.507 176.300 -0.063 0.000 1.153 224 R CA 0.804 56.874 56.100 -0.051 0.000 0.775 224 R CB -1.631 28.631 30.300 -0.063 0.000 1.215 224 R HN 1.622 nan 8.270 nan 0.000 0.474 225 G N -1.131 107.641 108.800 -0.046 0.000 2.253 225 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 225 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 225 G C 0.001 174.875 174.900 -0.044 0.000 0.998 225 G CA 0.445 45.526 45.100 -0.033 0.000 0.621 225 G HN 0.300 nan 8.290 nan 0.000 0.524 226 Q N 0.034 119.769 119.800 -0.108 0.000 2.256 226 Q HA 0.724 5.064 4.340 0.000 0.000 0.254 226 Q C 0.990 176.971 176.000 -0.031 0.000 0.916 226 Q CA 0.282 56.017 55.803 -0.113 0.000 0.932 226 Q CB 1.547 30.039 28.738 -0.410 0.000 1.207 226 Q HN 0.632 nan 8.270 nan 0.000 0.426 227 A N 2.313 125.155 122.820 0.037 0.000 2.169 227 A HA 0.319 4.639 4.320 0.000 0.000 0.210 227 A C 0.974 178.610 177.584 0.087 0.000 1.168 227 A CA 0.673 52.741 52.037 0.052 0.000 0.813 227 A CB 0.195 19.229 19.000 0.056 0.000 0.861 227 A HN 0.657 nan 8.150 nan 0.000 0.481 228 G N -0.575 108.316 108.800 0.153 0.000 2.543 228 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 228 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 228 G C -0.284 174.778 174.900 0.271 0.000 1.310 228 G CA -0.548 44.681 45.100 0.216 0.000 1.025 228 G HN 0.185 nan 8.290 nan 0.000 0.502 229 R N -1.111 119.557 120.500 0.280 0.000 2.774 229 R HA 0.517 4.857 4.340 0.000 0.000 0.272 229 R C -1.295 175.159 176.300 0.257 0.000 1.000 229 R CA -0.830 55.456 56.100 0.311 0.000 0.906 229 R CB 2.091 32.474 30.300 0.138 0.000 1.227 229 R HN 0.574 nan 8.270 nan 0.000 0.468 230 M N 2.038 121.741 119.600 0.172 0.000 2.165 230 M HA 0.393 4.874 4.480 0.000 0.000 0.283 230 M C -1.469 174.505 176.300 -0.543 0.000 0.978 230 M CA -0.573 54.598 55.300 -0.215 0.000 0.948 230 M CB 1.577 33.932 32.600 -0.408 0.000 1.599 230 M HN 0.346 nan 8.290 nan 0.000 0.450 231 N N 3.534 121.928 118.700 -0.510 0.000 2.473 231 N HA 0.420 5.160 4.740 0.000 0.000 0.291 231 N C -1.851 173.008 175.510 -1.085 0.000 1.083 231 N CA -0.021 52.640 53.050 -0.649 0.000 0.951 231 N CB 1.061 39.388 38.487 -0.268 0.000 1.164 231 N HN 0.488 nan 8.380 nan 0.000 0.480 232 Y N 1.154 120.993 120.300 -0.769 0.000 2.377 232 Y HA 0.446 4.997 4.550 0.000 0.000 0.339 232 Y C -0.414 174.741 175.900 -1.242 0.000 1.011 232 Y CA -0.709 56.805 58.100 -0.976 0.000 1.093 232 Y CB 0.987 38.704 38.460 -1.238 0.000 1.201 232 Y HN 0.395 nan 8.280 nan 0.000 0.455 233 Y N 1.658 121.435 120.300 -0.870 0.000 2.602 233 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 233 Y C -0.563 174.764 175.900 -0.955 0.000 1.029 233 Y CA -1.687 55.814 58.100 -0.998 0.000 1.080 233 Y CB 2.086 39.642 38.460 -1.507 0.000 1.284 233 Y HN 0.703 nan 8.280 nan 0.000 0.485 234 W N -0.527 120.443 121.300 -0.549 0.000 3.074 234 W HA 0.729 5.389 4.660 0.000 0.000 0.332 234 W C -2.101 174.424 176.519 0.010 0.000 1.253 234 W CA -1.010 56.221 57.345 -0.190 0.000 1.180 234 W CB 1.550 31.021 29.460 0.018 0.000 1.445 234 W HN 0.624 nan 8.180 nan 0.000 0.573 235 T N 1.177 115.925 114.554 0.323 0.000 2.957 235 T HA 0.469 4.819 4.350 0.000 0.000 0.336 235 T C -1.797 173.132 174.700 0.383 0.000 1.462 235 T CA -0.629 61.519 62.100 0.081 0.000 1.073 235 T CB 1.241 69.965 68.868 -0.240 0.000 1.319 235 T HN 0.457 nan 8.240 nan 0.000 0.485 236 L N 3.978 125.416 121.223 0.359 0.000 2.255 236 L HA 0.539 4.880 4.340 0.000 0.000 0.289 236 L C -0.348 176.661 176.870 0.231 0.000 1.046 236 L CA -0.920 54.120 54.840 0.334 0.000 0.816 236 L CB 1.140 43.406 42.059 0.346 0.000 1.197 236 L HN 0.449 nan 8.230 nan 0.000 0.427 237 L N 4.442 125.800 121.223 0.226 0.000 2.313 237 L HA 0.240 4.580 4.340 0.000 0.000 0.282 237 L C 0.312 177.282 176.870 0.166 0.000 1.092 237 L CA 0.247 55.199 54.840 0.188 0.000 0.831 237 L CB 0.630 42.824 42.059 0.225 0.000 1.159 237 L HN 0.494 nan 8.230 nan 0.000 0.442 238 E N 6.102 126.379 120.200 0.127 0.000 2.390 238 E HA 0.185 4.535 4.350 0.000 0.000 0.261 238 E C -2.235 174.412 176.600 0.079 0.000 1.076 238 E CA -1.775 54.687 56.400 0.102 0.000 0.905 238 E CB 0.088 29.838 29.700 0.084 0.000 0.984 238 E HN 0.478 nan 8.360 nan 0.000 0.427 239 P HA -0.115 nan 4.420 nan 0.000 0.258 239 P C 0.556 177.867 177.300 0.018 0.000 1.172 239 P CA 1.389 64.513 63.100 0.040 0.000 0.762 239 P CB 0.218 31.939 31.700 0.036 0.000 0.764 240 G N 2.259 111.055 108.800 -0.007 0.000 2.258 240 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 240 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 240 G C 0.391 175.274 174.900 -0.028 0.000 1.006 240 G CA 0.072 45.157 45.100 -0.025 0.000 0.620 240 G HN 0.580 nan 8.290 nan 0.000 0.511 241 D N 0.983 121.382 120.400 -0.002 0.000 2.371 241 D HA 0.592 5.233 4.640 0.000 0.000 0.242 241 D C 0.359 176.648 176.300 -0.018 0.000 1.218 241 D CA 0.868 54.871 54.000 0.006 0.000 0.945 241 D CB 0.767 41.592 40.800 0.042 0.000 1.137 241 D HN 0.143 nan 8.370 nan 0.000 0.464 242 T N 1.274 115.826 114.554 -0.003 0.000 2.876 242 T HA 0.494 4.844 4.350 0.000 0.000 0.289 242 T C -0.363 174.365 174.700 0.046 0.000 1.014 242 T CA -0.568 61.528 62.100 -0.006 0.000 0.986 242 T CB 0.996 69.855 68.868 -0.016 0.000 1.021 242 T HN 0.307 nan 8.240 nan 0.000 0.458 243 I N 2.168 122.801 120.570 0.105 0.000 2.433 243 I HA 0.539 4.710 4.170 0.000 0.000 0.292 243 I C -0.794 175.407 176.117 0.139 0.000 1.001 243 I CA -0.299 61.052 61.300 0.085 0.000 1.119 243 I CB 1.464 39.534 38.000 0.117 0.000 1.289 243 I HN 0.548 nan 8.210 nan 0.000 0.438 244 T N 7.107 121.661 114.554 -0.000 0.000 2.812 244 T HA 0.501 4.851 4.350 0.000 0.000 0.282 244 T C -0.852 173.794 174.700 -0.091 0.000 0.990 244 T CA -0.193 61.945 62.100 0.064 0.000 0.960 244 T CB 0.762 69.655 68.868 0.042 0.000 0.948 244 T HN 0.199 nan 8.240 nan 0.000 0.438 245 F N 1.982 121.941 119.950 0.015 0.000 2.427 245 F HA 0.462 4.989 4.527 0.000 0.000 0.346 245 F C 0.863 176.650 175.800 -0.022 0.000 1.120 245 F CA -0.784 57.185 58.000 -0.050 0.000 1.033 245 F CB 1.383 40.342 39.000 -0.069 0.000 1.126 245 F HN 0.421 nan 8.300 nan 0.000 0.462 246 E N 2.061 122.335 120.200 0.123 0.000 2.222 246 E HA 0.841 5.191 4.350 0.000 0.000 0.267 246 E C -1.292 175.304 176.600 -0.007 0.000 0.884 246 E CA -0.986 55.470 56.400 0.093 0.000 0.764 246 E CB 2.427 32.219 29.700 0.154 0.000 1.169 246 E HN 0.701 nan 8.360 nan 0.000 0.413 247 A N 0.953 123.705 122.820 -0.113 0.000 2.594 247 A HA 0.404 4.724 4.320 0.000 0.000 0.296 247 A C -0.223 177.229 177.584 -0.219 0.000 1.056 247 A CA -0.603 51.265 52.037 -0.282 0.000 0.693 247 A CB 1.320 20.233 19.000 -0.144 0.000 1.278 247 A HN 0.570 nan 8.150 nan 0.000 0.408 248 T N -1.409 112.874 114.554 -0.452 0.000 3.228 248 T HA 0.599 4.950 4.350 0.000 0.000 0.278 248 T C 0.656 174.943 174.700 -0.688 0.000 1.014 248 T CA 0.532 62.471 62.100 -0.267 0.000 0.904 248 T CB -0.155 68.557 68.868 -0.259 0.000 1.110 248 T HN 2.526 nan 8.240 nan 0.000 0.541 249 G N 1.082 109.317 108.800 -0.941 0.000 2.353 249 G HA2 0.250 4.210 3.960 0.000 0.000 0.308 249 G HA3 0.250 4.210 3.960 0.000 0.000 0.308 249 G C -0.274 174.016 174.900 -1.017 0.000 1.418 249 G CA -0.318 43.934 45.100 -1.412 0.000 0.966 249 G HN 0.064 nan 8.290 nan 0.000 0.638 250 N N -2.317 115.406 118.700 -1.630 0.000 2.857 250 N HA -0.212 4.528 4.740 0.000 0.000 0.242 250 N C 0.510 175.768 175.510 -0.420 0.000 0.983 250 N CA 1.364 53.826 53.050 -0.979 0.000 0.934 250 N CB -0.611 37.483 38.487 -0.654 0.000 1.115 250 N HN 1.020 nan 8.380 nan 0.000 0.593 251 L N 2.009 123.052 121.223 -0.300 0.000 2.313 251 L HA 0.300 4.640 4.340 0.000 0.000 0.282 251 L C -0.028 176.782 176.870 -0.099 0.000 1.092 251 L CA -0.251 54.496 54.840 -0.156 0.000 0.831 251 L CB 1.364 43.334 42.059 -0.148 0.000 1.159 251 L HN -0.040 nan 8.230 nan 0.000 0.442 252 V N 6.896 126.767 119.914 -0.072 0.000 2.258 252 V HA 0.496 4.617 4.120 0.000 0.000 0.258 252 V C 0.912 177.021 176.094 0.024 0.000 1.121 252 V CA -0.351 61.933 62.300 -0.027 0.000 0.942 252 V CB -0.009 31.779 31.823 -0.059 0.000 1.170 252 V HN 0.991 nan 8.190 nan 0.000 0.487 253 A N 7.386 130.137 122.820 -0.115 0.000 2.483 253 A HA 0.501 4.821 4.320 0.000 0.000 0.238 253 A C -2.318 175.263 177.584 -0.005 0.000 1.070 253 A CA -0.857 51.065 52.037 -0.192 0.000 0.770 253 A CB -0.122 18.557 19.000 -0.535 0.000 1.008 253 A HN 0.581 nan 8.150 nan 0.000 0.497 254 P HA 0.221 nan 4.420 nan 0.000 0.271 254 P C 0.419 177.762 177.300 0.072 0.000 1.216 254 P CA -0.092 63.033 63.100 0.042 0.000 0.771 254 P CB 0.929 32.603 31.700 -0.045 0.000 0.864 255 R N 2.378 122.859 120.500 -0.031 0.000 2.125 255 R HA 0.179 4.519 4.340 0.000 0.000 0.195 255 R C -0.132 175.866 176.300 -0.502 0.000 1.138 255 R CA 0.385 56.399 56.100 -0.145 0.000 1.123 255 R CB 0.188 30.461 30.300 -0.045 0.000 1.049 255 R HN 0.372 nan 8.270 nan 0.000 0.503 256 Y N 0.053 120.144 120.300 -0.348 0.000 2.409 256 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 256 Y C 0.000 175.341 175.900 -0.933 0.000 1.033 256 Y CA -0.720 56.992 58.100 -0.647 0.000 1.094 256 Y CB 2.129 40.236 38.460 -0.588 0.000 1.210 256 Y HN 0.210 nan 8.280 nan 0.000 0.456 257 A N 2.264 124.359 122.820 -1.208 0.000 2.437 257 A HA 0.921 5.242 4.320 0.000 0.000 0.292 257 A C -1.955 174.858 177.584 -1.286 0.000 1.173 257 A CA -0.697 50.654 52.037 -1.144 0.000 0.785 257 A CB 0.997 19.379 19.000 -1.029 0.000 1.351 257 A HN 0.540 nan 8.150 nan 0.000 0.431 258 F N -0.258 119.510 119.950 -0.304 0.000 2.539 258 F HA 0.623 5.150 4.527 0.000 0.000 0.318 258 F C 0.515 176.389 175.800 0.124 0.000 1.135 258 F CA -0.659 57.217 58.000 -0.206 0.000 0.915 258 F CB 1.980 40.604 39.000 -0.626 0.000 1.176 258 F HN 0.646 nan 8.300 nan 0.000 0.440 259 A N 5.073 128.145 122.820 0.419 0.000 2.302 259 A HA 0.680 5.001 4.320 0.000 0.000 0.295 259 A C -0.413 177.364 177.584 0.322 0.000 1.235 259 A CA -0.467 51.760 52.037 0.316 0.000 0.876 259 A CB -0.099 19.010 19.000 0.182 0.000 1.133 259 A HN 0.807 nan 8.150 nan 0.000 0.533 260 L N 3.032 124.420 121.223 0.274 0.000 2.350 260 L HA 0.330 4.671 4.340 0.000 0.000 0.275 260 L C -0.048 176.915 176.870 0.154 0.000 1.099 260 L CA -0.597 54.394 54.840 0.252 0.000 0.808 260 L CB 0.606 42.795 42.059 0.217 0.000 1.149 260 L HN 0.606 nan 8.230 nan 0.000 0.442 261 N N 2.529 121.289 118.700 0.100 0.000 2.372 261 N HA 0.367 5.107 4.740 0.000 0.000 0.285 261 N C -0.826 174.676 175.510 -0.013 0.000 1.008 261 N CA -0.767 52.300 53.050 0.028 0.000 0.880 261 N CB 2.115 40.594 38.487 -0.014 0.000 1.239 261 N HN 0.384 nan 8.380 nan 0.000 0.484 262 R N 0.816 121.316 120.500 -0.000 0.000 2.357 262 R HA 0.458 4.798 4.340 0.000 0.000 0.296 262 R C 0.821 177.098 176.300 -0.039 0.000 1.052 262 R CA -0.343 55.752 56.100 -0.008 0.000 0.988 262 R CB 1.209 31.520 30.300 0.018 0.000 1.025 262 R HN 0.733 nan 8.270 nan 0.000 0.469 263 G N 0.805 109.572 108.800 -0.055 0.000 2.560 263 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 263 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 263 G C -0.562 174.317 174.900 -0.035 0.000 2.038 263 G CA 0.049 45.109 45.100 -0.066 0.000 0.728 263 G HN 0.586 nan 8.290 nan 0.000 0.784 264 S N -1.161 114.521 115.700 -0.030 0.000 2.588 264 S HA 0.599 5.069 4.470 0.000 0.000 0.275 264 S C 0.071 174.672 174.600 0.001 0.000 1.130 264 S CA -0.059 58.134 58.200 -0.011 0.000 0.855 264 S CB 1.330 64.522 63.200 -0.013 0.000 1.116 264 S HN 1.167 nan 8.310 nan 0.000 0.472 265 G N 0.714 109.517 108.800 0.005 0.000 2.101 265 G HA2 0.378 4.338 3.960 0.000 0.000 0.262 265 G HA3 0.378 4.338 3.960 0.000 0.000 0.262 265 G C 0.098 175.006 174.900 0.013 0.000 1.041 265 G CA 0.542 45.647 45.100 0.009 0.000 1.002 265 G HN 0.924 nan 8.290 nan 0.000 0.403 266 S N 1.478 117.198 115.700 0.033 0.000 3.331 266 S HA 0.979 5.449 4.470 0.000 0.000 0.316 266 S C 0.285 174.920 174.600 0.057 0.000 1.104 266 S CA 0.552 58.785 58.200 0.055 0.000 0.977 266 S CB 1.293 64.558 63.200 0.107 0.000 1.370 266 S HN 1.962 nan 8.310 nan 0.000 0.731 267 G N 0.018 108.878 108.800 0.099 0.000 2.327 267 G HA2 0.308 4.268 3.960 0.000 0.000 0.291 267 G HA3 0.308 4.268 3.960 0.000 0.000 0.291 267 G C -2.041 172.891 174.900 0.054 0.000 1.290 267 G CA -0.600 44.536 45.100 0.060 0.000 0.857 267 G HN 0.756 nan 8.290 nan 0.000 0.520 268 I N 1.128 121.692 120.570 -0.010 0.000 2.392 268 I HA 0.634 4.804 4.170 0.000 0.000 0.295 268 I C 0.260 176.344 176.117 -0.056 0.000 0.985 268 I CA -0.856 60.418 61.300 -0.044 0.000 1.221 268 I CB 1.551 39.498 38.000 -0.087 0.000 1.366 268 I HN 0.663 nan 8.210 nan 0.000 0.467 269 I N 1.190 121.729 120.570 -0.051 0.000 2.828 269 I HA 0.611 4.782 4.170 0.000 0.000 0.302 269 I C -0.713 175.358 176.117 -0.076 0.000 1.101 269 I CA -0.477 60.772 61.300 -0.085 0.000 1.031 269 I CB 2.454 40.380 38.000 -0.124 0.000 1.231 269 I HN 0.296 nan 8.210 nan 0.000 0.427 270 T N 2.981 117.484 114.554 -0.084 0.000 2.771 270 T HA 0.605 4.955 4.350 0.000 0.000 0.281 270 T C -0.410 174.255 174.700 -0.059 0.000 0.982 270 T CA -0.498 61.566 62.100 -0.060 0.000 0.978 270 T CB 0.992 69.836 68.868 -0.041 0.000 0.930 270 T HN 0.729 nan 8.240 nan 0.000 0.447 271 S N 1.406 117.083 115.700 -0.038 0.000 2.543 271 S HA 0.357 4.827 4.470 0.000 0.000 0.274 271 S C -0.958 173.640 174.600 -0.004 0.000 1.149 271 S CA -0.714 57.475 58.200 -0.017 0.000 0.866 271 S CB 1.526 64.707 63.200 -0.030 0.000 1.111 271 S HN 0.583 nan 8.310 nan 0.000 0.457 272 D N 1.632 122.043 120.400 0.018 0.000 2.398 272 D HA 0.299 4.939 4.640 0.000 0.000 0.210 272 D C 0.827 177.139 176.300 0.020 0.000 1.094 272 D CA 0.177 54.184 54.000 0.012 0.000 0.839 272 D CB 0.869 41.679 40.800 0.017 0.000 0.963 272 D HN 0.664 nan 8.370 nan 0.000 0.506 273 A N 2.606 125.448 122.820 0.037 0.000 2.466 273 A HA 0.325 4.645 4.320 0.000 0.000 0.238 273 A C -2.132 175.473 177.584 0.034 0.000 1.074 273 A CA -0.619 51.450 52.037 0.055 0.000 0.774 273 A CB -0.116 18.930 19.000 0.077 0.000 1.015 273 A HN -0.059 nan 8.150 nan 0.000 0.498 274 P HA 0.335 nan 4.420 nan 0.000 0.284 274 P C -0.754 176.520 177.300 -0.043 0.000 1.253 274 P CA -0.251 62.833 63.100 -0.027 0.000 0.800 274 P CB 1.173 32.860 31.700 -0.021 0.000 0.961 275 V N 4.662 124.491 119.914 -0.142 0.000 2.583 275 V HA 0.236 4.356 4.120 0.000 0.000 0.287 275 V C 0.561 176.498 176.094 -0.262 0.000 1.051 275 V CA 0.092 62.325 62.300 -0.112 0.000 1.010 275 V CB 0.014 31.767 31.823 -0.118 0.000 0.988 275 V HN 0.640 nan 8.190 nan 0.000 0.478 276 H N 1.831 120.908 119.070 0.011 0.000 2.928 276 H HA 0.264 4.821 4.556 0.000 0.000 0.371 276 H C -0.787 174.546 175.328 0.009 0.000 1.186 276 H CA -0.810 55.243 56.048 0.009 0.000 1.134 276 H CB 2.179 31.951 29.762 0.017 0.000 1.824 276 H HN 0.659 nan 8.280 nan 0.000 0.554 277 D N 1.942 122.436 120.400 0.157 0.000 2.346 277 D HA 0.133 4.774 4.640 0.000 0.000 0.267 277 D C -0.356 175.995 176.300 0.086 0.000 1.320 277 D CA 0.458 54.509 54.000 0.085 0.000 0.951 277 D CB -0.474 40.365 40.800 0.065 0.000 1.079 277 D HN 0.474 nan 8.370 nan 0.000 0.509 278 c N 3.950 122.596 118.600 0.076 0.000 3.303 278 c HA 0.490 5.060 4.570 0.000 0.000 0.340 278 c C -1.864 172.261 174.090 0.059 0.000 1.274 278 c CA -0.744 55.623 56.329 0.064 0.000 1.234 278 c CB 1.534 44.090 42.510 0.077 0.000 1.532 278 c HN 0.601 nan 8.230 nan 0.000 0.483 279 D N 1.352 121.780 120.400 0.047 0.000 2.423 279 D HA 0.745 5.385 4.640 0.000 0.000 0.235 279 D C -0.760 175.565 176.300 0.042 0.000 1.011 279 D CA 0.096 54.123 54.000 0.045 0.000 0.963 279 D CB 2.252 43.071 40.800 0.032 0.000 1.349 279 D HN 0.833 nan 8.370 nan 0.000 0.508 280 T N -0.651 113.928 114.554 0.041 0.000 2.827 280 T HA 0.176 4.526 4.350 0.000 0.000 0.328 280 T C -0.531 174.180 174.700 0.018 0.000 1.598 280 T CA -0.515 61.602 62.100 0.029 0.000 1.043 280 T CB 1.529 70.415 68.868 0.030 0.000 1.447 280 T HN 0.266 nan 8.240 nan 0.000 0.491 281 K N 0.306 120.710 120.400 0.007 0.000 2.354 281 K HA 0.296 4.616 4.320 0.000 0.000 0.194 281 K C 0.271 176.859 176.600 -0.019 0.000 1.045 281 K CA 0.084 56.369 56.287 -0.003 0.000 1.026 281 K CB 0.580 33.078 32.500 -0.003 0.000 0.866 281 K HN 0.463 nan 8.250 nan 0.000 0.530 282 c N 1.915 120.501 118.600 -0.022 0.000 2.381 282 c HA 0.417 4.987 4.570 0.000 0.000 0.328 282 c C -1.360 172.688 174.090 -0.070 0.000 1.190 282 c CA -0.527 55.775 56.329 -0.044 0.000 1.369 282 c CB 0.684 43.182 42.510 -0.021 0.000 2.029 282 c HN 0.296 nan 8.230 nan 0.000 0.448 283 Q N 3.311 123.025 119.800 -0.145 0.000 2.353 283 Q HA 0.796 5.137 4.340 0.000 0.000 0.268 283 Q C -0.128 175.712 176.000 -0.265 0.000 1.045 283 Q CA 0.039 55.714 55.803 -0.213 0.000 0.811 283 Q CB 2.008 30.521 28.738 -0.376 0.000 1.305 283 Q HN 0.912 nan 8.270 nan 0.000 0.447 284 T N 0.007 114.405 114.554 -0.259 0.000 2.901 284 T HA 0.581 4.931 4.350 0.000 0.000 0.293 284 T C -2.173 172.280 174.700 -0.412 0.000 1.084 284 T CA -2.065 59.816 62.100 -0.365 0.000 1.008 284 T CB 1.474 70.151 68.868 -0.318 0.000 1.170 284 T HN 0.396 nan 8.240 nan 0.000 0.509 285 P HA -0.010 nan 4.420 nan 0.000 0.221 285 P C 0.886 178.058 177.300 -0.214 0.000 1.145 285 P CA 1.174 63.999 63.100 -0.458 0.000 0.795 285 P CB -0.101 31.200 31.700 -0.666 0.000 0.775 286 H N -2.301 116.589 119.070 -0.300 0.000 2.497 286 H HA 0.314 4.871 4.556 0.000 0.000 0.282 286 H C 1.101 176.249 175.328 -0.300 0.000 1.003 286 H CA 0.071 55.952 56.048 -0.278 0.000 1.307 286 H CB 0.406 29.931 29.762 -0.396 0.000 1.437 286 H HN 0.140 nan 8.280 nan 0.000 0.544 287 G N -0.514 108.181 108.800 -0.175 0.000 2.321 287 G HA2 0.408 4.368 3.960 0.000 0.000 0.298 287 G HA3 0.408 4.368 3.960 0.000 0.000 0.298 287 G C -1.642 173.268 174.900 0.016 0.000 1.385 287 G CA -0.418 44.707 45.100 0.041 0.000 0.856 287 G HN 0.304 nan 8.290 nan 0.000 0.584 288 A N -0.594 122.282 122.820 0.093 0.000 2.302 288 A HA 0.821 5.141 4.320 0.000 0.000 0.285 288 A C 0.007 177.646 177.584 0.092 0.000 1.105 288 A CA -0.350 51.719 52.037 0.054 0.000 0.816 288 A CB 0.343 19.375 19.000 0.054 0.000 1.067 288 A HN 0.825 nan 8.150 nan 0.000 0.489 289 I N 1.255 121.858 120.570 0.055 0.000 2.474 289 I HA 0.283 4.454 4.170 0.000 0.000 0.294 289 I C -0.391 175.752 176.117 0.044 0.000 1.005 289 I CA -0.534 60.807 61.300 0.070 0.000 1.113 289 I CB 2.058 40.096 38.000 0.064 0.000 1.289 289 I HN 0.733 nan 8.210 nan 0.000 0.436 290 N N 4.276 123.003 118.700 0.045 0.000 2.682 290 N HA 0.400 5.141 4.740 0.000 0.000 0.252 290 N C -1.380 174.147 175.510 0.028 0.000 1.081 290 N CA -0.098 52.969 53.050 0.029 0.000 0.844 290 N CB 1.099 39.601 38.487 0.026 0.000 1.167 290 N HN 0.626 nan 8.380 nan 0.000 0.523 291 S N 1.129 116.842 115.700 0.023 0.000 2.596 291 S HA 0.540 5.011 4.470 0.000 0.000 0.270 291 S C -0.304 174.301 174.600 0.007 0.000 1.155 291 S CA -0.542 57.670 58.200 0.021 0.000 0.827 291 S CB 1.044 64.264 63.200 0.034 0.000 1.130 291 S HN 0.267 nan 8.310 nan 0.000 0.467 292 S N 1.364 117.066 115.700 0.003 0.000 2.540 292 S HA 0.363 4.833 4.470 0.000 0.000 0.222 292 S C 0.245 174.832 174.600 -0.022 0.000 1.008 292 S CA -0.394 57.800 58.200 -0.011 0.000 0.939 292 S CB -0.174 63.022 63.200 -0.008 0.000 0.865 292 S HN 0.595 nan 8.310 nan 0.000 0.499 293 L N 3.529 124.747 121.223 -0.007 0.000 2.485 293 L HA 0.133 4.473 4.340 0.000 0.000 0.275 293 L C -1.052 175.772 176.870 -0.077 0.000 1.207 293 L CA -1.191 53.643 54.840 -0.010 0.000 0.855 293 L CB 0.088 42.172 42.059 0.041 0.000 1.114 293 L HN 0.017 nan 8.230 nan 0.000 0.485 294 P HA -0.085 nan 4.420 nan 0.000 0.223 294 P C -0.145 176.737 177.300 -0.697 0.000 1.151 294 P CA 1.226 64.035 63.100 -0.484 0.000 0.787 294 P CB 0.217 31.521 31.700 -0.661 0.000 0.788 295 F N -0.213 119.741 119.950 0.006 0.000 2.603 295 F HA 0.522 5.050 4.527 0.000 0.000 0.317 295 F C 0.015 175.825 175.800 0.017 0.000 1.066 295 F CA -1.036 56.965 58.000 0.001 0.000 0.941 295 F CB 1.644 40.628 39.000 -0.026 0.000 1.291 295 F HN -0.282 nan 8.300 nan 0.000 0.472 296 Q N -0.031 119.916 119.800 0.246 0.000 2.391 296 Q HA 0.421 4.761 4.340 0.000 0.000 0.279 296 Q C -1.350 174.743 176.000 0.155 0.000 1.028 296 Q CA -0.970 54.944 55.803 0.186 0.000 0.836 296 Q CB 1.607 30.458 28.738 0.189 0.000 1.414 296 Q HN 0.509 nan 8.270 nan 0.000 0.397 297 N N 1.831 120.618 118.700 0.144 0.000 2.338 297 N HA 0.167 4.907 4.740 0.000 0.000 0.251 297 N C -0.195 175.528 175.510 0.354 0.000 1.199 297 N CA -0.172 52.950 53.050 0.120 0.000 0.879 297 N CB 0.283 38.772 38.487 0.003 0.000 1.159 297 N HN 0.587 nan 8.380 nan 0.000 0.514 298 I N -0.169 120.624 120.570 0.371 0.000 2.235 298 I HA 0.029 4.200 4.170 0.000 0.000 0.241 298 I C 0.346 176.615 176.117 0.253 0.000 1.085 298 I CA 1.308 62.792 61.300 0.306 0.000 1.378 298 I CB -0.947 37.186 38.000 0.221 0.000 1.076 298 I HN 0.375 nan 8.210 nan 0.000 0.415 299 H N 0.541 119.592 119.070 -0.031 0.000 3.140 299 H HA 0.159 4.715 4.556 0.000 0.000 0.336 299 H C -2.180 172.587 175.328 -0.935 0.000 1.142 299 H CA -0.881 54.875 56.048 -0.486 0.000 1.308 299 H CB 2.817 32.310 29.762 -0.448 0.000 1.970 299 H HN -0.221 nan 8.280 nan 0.000 0.521 300 P HA -0.093 nan 4.420 nan 0.000 0.218 300 P C 0.390 177.554 177.300 -0.227 0.000 1.149 300 P CA 0.477 63.039 63.100 -0.896 0.000 0.817 300 P CB 0.682 31.994 31.700 -0.647 0.000 0.785 301 V N 1.822 121.765 119.914 0.048 0.000 2.455 301 V HA 0.266 4.386 4.120 0.000 0.000 0.273 301 V C 0.805 176.784 176.094 -0.191 0.000 1.045 301 V CA 0.294 62.539 62.300 -0.091 0.000 0.976 301 V CB 0.510 32.220 31.823 -0.189 0.000 0.993 301 V HN 0.285 nan 8.190 nan 0.000 0.475 302 T N 3.078 117.541 114.554 -0.152 0.000 2.883 302 T HA 0.804 5.154 4.350 0.000 0.000 0.301 302 T C -0.994 173.612 174.700 -0.157 0.000 1.158 302 T CA -0.726 61.281 62.100 -0.155 0.000 1.007 302 T CB 2.020 70.839 68.868 -0.082 0.000 1.186 302 T HN 0.321 nan 8.240 nan 0.000 0.499 303 I N 1.372 121.830 120.570 -0.186 0.000 2.571 303 I HA 0.621 4.791 4.170 0.000 0.000 0.289 303 I C 0.779 176.817 176.117 -0.132 0.000 1.115 303 I CA -0.343 60.851 61.300 -0.177 0.000 1.045 303 I CB 1.346 39.166 38.000 -0.300 0.000 1.238 303 I HN 1.325 nan 8.210 nan 0.000 0.424 304 G N 5.855 114.609 108.800 -0.076 0.000 2.501 304 G HA2 -0.120 3.840 3.960 0.000 0.000 0.213 304 G HA3 -0.120 3.840 3.960 0.000 0.000 0.213 304 G C -0.782 174.096 174.900 -0.037 0.000 1.158 304 G CA -0.631 44.440 45.100 -0.048 0.000 1.079 304 G HN 0.587 nan 8.290 nan 0.000 0.586 305 E N 0.207 120.389 120.200 -0.030 0.000 2.129 305 E HA 0.551 4.902 4.350 0.000 0.000 0.268 305 E C -0.741 175.846 176.600 -0.022 0.000 0.900 305 E CA -0.365 56.020 56.400 -0.024 0.000 0.755 305 E CB 1.448 31.137 29.700 -0.019 0.000 1.117 305 E HN 0.660 nan 8.360 nan 0.000 0.410 306 c N 3.018 121.606 118.600 -0.019 0.000 3.080 306 c HA 0.550 5.121 4.570 0.000 0.000 0.307 306 c C -2.277 171.809 174.090 -0.007 0.000 1.311 306 c CA -1.545 54.780 56.329 -0.007 0.000 1.533 306 c CB 1.337 43.847 42.510 0.000 0.000 1.970 306 c HN 0.607 nan 8.230 nan 0.000 0.467 307 P HA 0.288 nan 4.420 nan 0.000 0.274 307 P C -0.949 176.369 177.300 0.030 0.000 1.231 307 P CA -0.397 62.691 63.100 -0.020 0.000 0.790 307 P CB 0.466 32.174 31.700 0.014 0.000 0.951 308 K N 1.949 122.345 120.400 -0.006 0.000 2.368 308 K HA 0.061 4.382 4.320 0.000 0.000 0.282 308 K C -0.684 176.060 176.600 0.239 0.000 1.035 308 K CA -0.280 56.071 56.287 0.108 0.000 0.973 308 K CB -0.073 32.477 32.500 0.085 0.000 0.957 308 K HN 0.317 nan 8.250 nan 0.000 0.474 309 Y N 4.026 124.391 120.300 0.108 0.000 2.425 309 Y HA 0.343 4.893 4.550 0.000 0.000 0.331 309 Y C -0.803 175.161 175.900 0.107 0.000 1.157 309 Y CA 0.100 58.258 58.100 0.098 0.000 1.372 309 Y CB 0.696 39.187 38.460 0.051 0.000 1.253 309 Y HN 0.343 nan 8.280 nan 0.000 0.536 310 V N 6.720 126.183 119.914 -0.752 0.000 3.087 310 V HA 0.223 4.343 4.120 0.000 0.000 0.306 310 V C -0.119 175.499 176.094 -0.794 0.000 1.187 310 V CA -1.262 60.690 62.300 -0.579 0.000 0.999 310 V CB 2.501 34.133 31.823 -0.318 0.000 1.049 310 V HN 0.771 nan 8.190 nan 0.000 0.431 311 K N 0.944 121.057 120.400 -0.479 0.000 2.458 311 K HA 0.214 4.534 4.320 0.000 0.000 0.194 311 K C 0.550 177.027 176.600 -0.205 0.000 1.024 311 K CA -0.038 56.063 56.287 -0.310 0.000 1.108 311 K CB 0.334 32.742 32.500 -0.153 0.000 0.846 311 K HN 0.567 nan 8.250 nan 0.000 0.518 312 S N 0.581 116.140 115.700 -0.234 0.000 2.573 312 S HA -0.002 4.468 4.470 0.000 0.000 0.277 312 S C 1.221 175.750 174.600 -0.119 0.000 1.346 312 S CA -0.045 58.049 58.200 -0.176 0.000 1.034 312 S CB 1.340 64.402 63.200 -0.229 0.000 0.879 312 S HN 0.139 nan 8.310 nan 0.000 0.528 313 T N 1.318 115.821 114.554 -0.085 0.000 3.033 313 T HA 0.155 4.506 4.350 0.000 0.000 0.248 313 T C 0.493 175.167 174.700 -0.043 0.000 1.040 313 T CA 0.629 62.700 62.100 -0.049 0.000 1.133 313 T CB 0.056 68.901 68.868 -0.037 0.000 0.895 313 T HN 0.510 nan 8.240 nan 0.000 0.465 314 K N 0.724 121.090 120.400 -0.058 0.000 2.501 314 K HA 0.565 4.885 4.320 0.000 0.000 0.252 314 K C -2.105 174.454 176.600 -0.068 0.000 0.934 314 K CA -0.603 55.656 56.287 -0.046 0.000 0.797 314 K CB 1.365 33.845 32.500 -0.032 0.000 1.270 314 K HN 0.054 nan 8.250 nan 0.000 0.431 315 L N 4.711 125.903 121.223 -0.051 0.000 2.563 315 L HA 0.425 4.765 4.340 0.000 0.000 0.259 315 L C -0.954 175.913 176.870 -0.004 0.000 1.034 315 L CA -0.499 54.305 54.840 -0.060 0.000 0.899 315 L CB 1.695 43.684 42.059 -0.116 0.000 1.159 315 L HN 0.589 nan 8.230 nan 0.000 0.456 316 R N 3.700 124.198 120.500 -0.003 0.000 2.532 316 R HA 0.687 5.027 4.340 0.000 0.000 0.297 316 R C -1.234 175.076 176.300 0.017 0.000 0.984 316 R CA -0.588 55.522 56.100 0.016 0.000 0.884 316 R CB 1.836 32.142 30.300 0.011 0.000 1.182 316 R HN 0.471 nan 8.270 nan 0.000 0.442 317 M N 3.058 122.676 119.600 0.030 0.000 2.264 317 M HA 0.400 4.880 4.480 0.000 0.000 0.352 317 M C -0.022 176.297 176.300 0.031 0.000 1.173 317 M CA -0.735 54.582 55.300 0.028 0.000 1.075 317 M CB 1.982 34.604 32.600 0.036 0.000 1.621 317 M HN 0.721 nan 8.290 nan 0.000 0.457 318 A N 1.916 124.752 122.820 0.026 0.000 2.409 318 A HA 0.453 4.773 4.320 0.000 0.000 0.262 318 A C 0.842 178.449 177.584 0.039 0.000 1.113 318 A CA -0.331 51.727 52.037 0.034 0.000 0.790 318 A CB 0.018 19.032 19.000 0.022 0.000 1.046 318 A HN 0.982 nan 8.150 nan 0.000 0.496 319 T N 0.628 115.218 114.554 0.061 0.000 3.056 319 T HA 0.332 4.682 4.350 0.000 0.000 0.243 319 T C 1.291 176.025 174.700 0.056 0.000 0.995 319 T CA 0.686 62.814 62.100 0.048 0.000 1.091 319 T CB -0.492 68.404 68.868 0.046 0.000 0.990 319 T HN 0.851 nan 8.240 nan 0.000 0.464 320 G N 2.347 111.227 108.800 0.134 0.000 2.735 320 G HA2 0.635 4.595 3.960 0.000 0.000 0.192 320 G HA3 0.635 4.595 3.960 0.000 0.000 0.192 320 G C -0.177 174.793 174.900 0.117 0.000 1.547 320 G CA -0.419 44.800 45.100 0.197 0.000 1.080 320 G HN 0.685 nan 8.290 nan 0.000 0.569 321 L N -3.241 118.058 121.223 0.125 0.000 2.183 321 L HA 0.710 5.051 4.340 0.000 0.000 0.253 321 L C 0.344 177.216 176.870 0.002 0.000 1.048 321 L CA -1.330 53.526 54.840 0.026 0.000 0.890 321 L CB 1.392 43.431 42.059 -0.033 0.000 1.476 321 L HN 0.325 nan 8.230 nan 0.000 0.455 322 R N 1.397 121.863 120.500 -0.056 0.000 2.484 322 R HA 0.010 4.350 4.340 0.000 0.000 0.293 322 R C -0.463 175.824 176.300 -0.022 0.000 1.023 322 R CA 0.023 56.095 56.100 -0.048 0.000 1.037 322 R CB 0.085 30.338 30.300 -0.079 0.000 0.951 322 R HN 0.653 nan 8.270 nan 0.000 0.418 323 N N 5.481 124.177 118.700 -0.007 0.000 2.482 323 N HA 0.082 4.822 4.740 0.000 0.000 0.242 323 N C -0.901 174.618 175.510 0.015 0.000 1.100 323 N CA -0.257 52.790 53.050 -0.004 0.000 0.946 323 N CB 0.474 38.940 38.487 -0.034 0.000 1.227 323 N HN 0.421 nan 8.380 nan 0.000 0.508 324 I N 5.371 125.981 120.570 0.066 0.000 2.523 324 I HA 0.272 4.442 4.170 0.000 0.000 0.281 324 I C -1.617 174.522 176.117 0.037 0.000 1.126 324 I CA -1.878 59.466 61.300 0.074 0.000 1.187 324 I CB 0.372 38.466 38.000 0.157 0.000 1.478 324 I HN 0.355 nan 8.210 nan 0.000 0.522 325 P HA -0.035 nan 4.420 nan 0.000 0.222 325 P C 1.182 178.467 177.300 -0.025 0.000 1.147 325 P CA 0.973 64.054 63.100 -0.031 0.000 0.790 325 P CB 0.429 32.106 31.700 -0.037 0.000 0.780 326 A N -1.086 121.728 122.820 -0.010 0.000 2.774 326 A HA -0.308 4.012 4.320 0.000 0.000 0.290 326 A C 0.787 178.361 177.584 -0.016 0.000 1.484 326 A CA 1.172 53.203 52.037 -0.010 0.000 0.863 326 A CB -2.151 16.841 19.000 -0.013 0.000 0.989 326 A HN 0.412 nan 8.150 nan 0.000 0.554 327 R N 0.000 120.489 120.500 -0.018 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 327 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535