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 1zdg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFS GGDQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSXXXXXXM THPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.222 176.300 -0.130 0.000 1.140 0 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 0 M CB 0.000 32.464 32.600 -0.226 0.000 1.302 1 T N -0.066 114.450 114.554 -0.064 0.000 3.067 1 T HA -0.017 4.334 4.350 0.000 0.000 0.261 1 T C 0.909 175.633 174.700 0.039 0.000 1.110 1 T CA 1.915 64.004 62.100 -0.018 0.000 1.113 1 T CB 0.150 69.017 68.868 -0.001 0.000 0.917 1 T HN 0.610 nan 8.240 nan 0.000 0.499 2 D N 0.570 120.981 120.400 0.018 0.000 2.395 2 D HA 0.105 4.745 4.640 0.000 0.000 0.226 2 D C 0.208 176.562 176.300 0.090 0.000 1.146 2 D CA -0.168 53.894 54.000 0.103 0.000 0.830 2 D CB -0.073 40.749 40.800 0.037 0.000 0.958 2 D HN 0.422 nan 8.370 nan 0.000 0.501 3 Q N -0.150 119.591 119.800 -0.099 0.000 2.375 3 Q HA 0.747 5.087 4.340 0.000 0.000 0.271 3 Q C -1.226 174.470 176.000 -0.507 0.000 1.074 3 Q CA -0.983 54.614 55.803 -0.342 0.000 0.808 3 Q CB 2.812 31.128 28.738 -0.703 0.000 1.327 3 Q HN 0.244 nan 8.270 nan 0.000 0.441 4 A N 1.544 124.080 122.820 -0.472 0.000 2.602 4 A HA 0.770 5.090 4.320 0.000 0.000 0.290 4 A C -1.894 175.558 177.584 -0.221 0.000 1.114 4 A CA -0.620 51.156 52.037 -0.435 0.000 0.683 4 A CB 1.021 19.475 19.000 -0.911 0.000 1.281 4 A HN 0.583 nan 8.150 nan 0.000 0.416 5 F N 0.532 120.478 119.950 -0.007 0.000 2.408 5 F HA 0.563 5.091 4.527 0.000 0.000 0.344 5 F C 0.126 175.889 175.800 -0.061 0.000 1.112 5 F CA -0.188 57.802 58.000 -0.018 0.000 1.096 5 F CB 2.070 41.072 39.000 0.004 0.000 1.129 5 F HN 0.259 nan 8.300 nan 0.000 0.486 6 V N 2.847 122.784 119.914 0.038 0.000 2.531 6 V HA 0.510 4.630 4.120 0.000 0.000 0.301 6 V C -0.124 175.851 176.094 -0.198 0.000 1.034 6 V CA -0.511 61.803 62.300 0.022 0.000 0.865 6 V CB 1.814 33.726 31.823 0.148 0.000 0.995 6 V HN 0.853 nan 8.190 nan 0.000 0.424 7 T N 4.117 118.586 114.554 -0.141 0.000 2.883 7 T HA 0.874 5.224 4.350 0.000 0.000 0.284 7 T C -1.579 173.085 174.700 -0.060 0.000 1.041 7 T CA -0.472 61.463 62.100 -0.275 0.000 1.007 7 T CB 1.636 70.416 68.868 -0.147 0.000 1.220 7 T HN 0.543 nan 8.240 nan 0.000 0.552 8 L N 1.077 122.310 121.223 0.015 0.000 2.472 8 L HA 0.811 5.151 4.340 0.000 0.000 0.260 8 L C -1.205 175.692 176.870 0.045 0.000 0.963 8 L CA -0.031 54.863 54.840 0.091 0.000 0.829 8 L CB 2.378 44.598 42.059 0.268 0.000 1.348 8 L HN 0.676 nan 8.230 nan 0.000 0.408 9 T N 1.085 115.640 114.554 0.001 0.000 3.237 9 T HA 0.408 4.758 4.350 0.000 0.000 0.319 9 T C 0.298 174.987 174.700 -0.018 0.000 1.037 9 T CA 0.316 62.419 62.100 0.004 0.000 1.048 9 T CB 0.883 69.757 68.868 0.009 0.000 1.081 9 T HN 0.894 nan 8.240 nan 0.000 0.455 10 T N 1.214 115.753 114.554 -0.024 0.000 3.069 10 T HA 0.306 4.656 4.350 0.000 0.000 0.252 10 T C 0.539 175.240 174.700 0.002 0.000 1.053 10 T CA 0.021 62.109 62.100 -0.020 0.000 0.964 10 T CB -0.276 68.572 68.868 -0.033 0.000 1.005 10 T HN 0.703 nan 8.240 nan 0.000 0.532 11 N N -0.448 118.269 118.700 0.027 0.000 3.344 11 N HA 0.361 5.101 4.740 0.000 0.000 0.296 11 N C -0.690 174.816 175.510 -0.006 0.000 1.571 11 N CA -0.686 52.381 53.050 0.027 0.000 0.844 11 N CB 0.286 38.814 38.487 0.068 0.000 1.718 11 N HN -0.246 nan 8.380 nan 0.000 0.589 12 D N -0.595 119.782 120.400 -0.038 0.000 2.194 12 D HA 0.158 4.798 4.640 0.000 0.000 0.204 12 D C 1.686 177.858 176.300 -0.213 0.000 0.964 12 D CA 1.504 55.450 54.000 -0.091 0.000 0.846 12 D CB -0.443 40.320 40.800 -0.062 0.000 0.962 12 D HN 0.623 nan 8.370 nan 0.000 0.490 13 A N 0.145 122.792 122.820 -0.289 0.000 1.858 13 A HA -0.197 4.123 4.320 0.000 0.000 0.216 13 A C 1.903 178.738 177.584 -1.247 0.000 1.190 13 A CA 1.096 52.681 52.037 -0.754 0.000 0.617 13 A CB -1.167 17.491 19.000 -0.570 0.000 0.827 13 A HN 0.252 nan 8.150 nan 0.000 0.443 14 Y N -0.055 119.856 120.300 -0.648 0.000 2.421 14 Y HA -0.022 4.529 4.550 0.000 0.000 0.292 14 Y C 2.735 178.435 175.900 -0.334 0.000 1.136 14 Y CA 0.689 58.494 58.100 -0.491 0.000 1.255 14 Y CB -0.228 38.176 38.460 -0.094 0.000 0.991 14 Y HN 0.356 nan 8.280 nan 0.000 0.552 15 A N 0.190 122.913 122.820 -0.162 0.000 1.969 15 A HA -0.166 4.154 4.320 0.000 0.000 0.218 15 A C 2.133 179.664 177.584 -0.088 0.000 1.169 15 A CA 1.330 53.313 52.037 -0.089 0.000 0.635 15 A CB -0.342 18.613 19.000 -0.076 0.000 0.810 15 A HN 0.382 nan 8.150 nan 0.000 0.445 16 K N -0.538 119.731 120.400 -0.218 0.000 2.057 16 K HA -0.093 4.227 4.320 0.000 0.000 0.207 16 K C 2.117 178.723 176.600 0.008 0.000 1.049 16 K CA 1.135 57.364 56.287 -0.096 0.000 0.931 16 K CB -0.406 31.931 32.500 -0.271 0.000 0.714 16 K HN 0.448 nan 8.250 nan 0.000 0.440 17 G N 1.336 110.134 108.800 -0.003 0.000 2.404 17 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 17 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 17 G C 1.678 176.730 174.900 0.252 0.000 1.174 17 G CA 0.880 46.230 45.100 0.417 0.000 0.780 17 G HN 0.342 nan 8.290 nan 0.000 0.537 18 A N 0.487 123.406 122.820 0.164 0.000 1.940 18 A HA 0.025 4.345 4.320 0.000 0.000 0.219 18 A C 2.449 180.196 177.584 0.272 0.000 1.176 18 A CA 1.430 53.578 52.037 0.186 0.000 0.631 18 A CB -0.395 18.640 19.000 0.058 0.000 0.814 18 A HN 0.373 nan 8.150 nan 0.000 0.446 19 L N -0.950 120.374 121.223 0.169 0.000 2.044 19 L HA -0.131 4.209 4.340 0.000 0.000 0.205 19 L C 2.558 179.417 176.870 -0.019 0.000 1.075 19 L CA 1.002 55.915 54.840 0.122 0.000 0.747 19 L CB -0.540 41.566 42.059 0.077 0.000 0.903 19 L HN 0.240 nan 8.230 nan 0.000 0.435 20 V N 0.110 119.958 119.914 -0.111 0.000 2.295 20 V HA -0.303 3.817 4.120 0.000 0.000 0.246 20 V C 2.417 178.418 176.094 -0.155 0.000 1.049 20 V CA 1.856 63.980 62.300 -0.292 0.000 1.024 20 V CB -0.477 30.877 31.823 -0.782 0.000 0.648 20 V HN 0.362 nan 8.190 nan 0.000 0.447 21 L N 1.521 122.733 121.223 -0.018 0.000 2.012 21 L HA -0.079 4.261 4.340 0.000 0.000 0.210 21 L C 2.315 179.139 176.870 -0.075 0.000 1.073 21 L CA 2.665 57.514 54.840 0.014 0.000 0.748 21 L CB -1.407 40.712 42.059 0.100 0.000 0.891 21 L HN 0.258 nan 8.230 nan 0.000 0.431 22 G N -1.568 107.182 108.800 -0.083 0.000 2.422 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 22 G C 1.529 176.233 174.900 -0.327 0.000 1.146 22 G CA 0.879 45.761 45.100 -0.364 0.000 0.769 22 G HN 0.515 nan 8.290 nan 0.000 0.547 23 S N 1.109 116.669 115.700 -0.233 0.000 2.355 23 S HA -0.155 4.315 4.470 0.000 0.000 0.222 23 S C 2.799 177.282 174.600 -0.196 0.000 1.031 23 S CA 1.670 59.744 58.200 -0.211 0.000 0.993 23 S CB -0.399 62.689 63.200 -0.187 0.000 0.859 23 S HN 0.671 nan 8.310 nan 0.000 0.453 24 S N 2.382 117.986 115.700 -0.160 0.000 2.370 24 S HA -0.075 4.395 4.470 0.000 0.000 0.226 24 S C 1.846 176.380 174.600 -0.110 0.000 1.033 24 S CA 1.013 59.149 58.200 -0.106 0.000 1.011 24 S CB -0.858 62.333 63.200 -0.016 0.000 0.852 24 S HN 0.396 nan 8.310 nan 0.000 0.457 25 L N 1.088 122.201 121.223 -0.183 0.000 2.012 25 L HA -0.124 4.216 4.340 0.000 0.000 0.210 25 L C 2.885 179.638 176.870 -0.195 0.000 1.073 25 L CA 1.782 56.471 54.840 -0.251 0.000 0.748 25 L CB -0.425 41.389 42.059 -0.408 0.000 0.891 25 L HN 0.337 nan 8.230 nan 0.000 0.431 26 K N -0.580 119.695 120.400 -0.208 0.000 2.097 26 K HA -0.245 4.075 4.320 0.000 0.000 0.205 26 K C 2.093 178.591 176.600 -0.170 0.000 1.050 26 K CA 1.286 57.470 56.287 -0.172 0.000 0.938 26 K CB -0.172 32.219 32.500 -0.182 0.000 0.718 26 K HN 0.303 nan 8.250 nan 0.000 0.442 27 Q N 0.435 120.096 119.800 -0.232 0.000 2.135 27 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 27 Q C 0.907 176.657 176.000 -0.417 0.000 0.981 27 Q CA 1.382 56.986 55.803 -0.332 0.000 0.856 27 Q CB 0.133 28.613 28.738 -0.430 0.000 0.902 27 Q HN 0.462 nan 8.270 nan 0.000 0.425 28 H N 0.240 119.265 119.070 -0.074 0.000 2.537 28 H HA 0.234 4.791 4.556 0.000 0.000 0.295 28 H C -0.283 175.020 175.328 -0.042 0.000 1.054 28 H CA 0.098 56.114 56.048 -0.052 0.000 1.156 28 H CB 0.150 29.879 29.762 -0.056 0.000 1.468 28 H HN 0.238 nan 8.280 nan 0.000 0.551 29 R N 0.709 121.204 120.500 -0.007 0.000 3.079 29 R HA -0.139 4.201 4.340 0.000 0.000 0.254 29 R C 0.060 176.372 176.300 0.021 0.000 0.900 29 R CA 0.668 56.765 56.100 -0.004 0.000 0.641 29 R CB -2.052 28.252 30.300 0.006 0.000 1.307 29 R HN 0.189 nan 8.270 nan 0.000 0.477 30 T N -0.723 113.836 114.554 0.008 0.000 2.907 30 T HA 0.249 4.599 4.350 0.000 0.000 0.298 30 T C 1.424 176.152 174.700 0.046 0.000 1.017 30 T CA 0.046 62.183 62.100 0.062 0.000 1.118 30 T CB 0.995 69.908 68.868 0.075 0.000 0.948 30 T HN 0.443 nan 8.240 nan 0.000 0.531 31 S N 3.489 119.221 115.700 0.053 0.000 2.575 31 S HA 0.292 4.762 4.470 0.000 0.000 0.215 31 S C 0.691 175.264 174.600 -0.046 0.000 0.966 31 S CA -0.497 57.701 58.200 -0.004 0.000 0.911 31 S CB 0.109 63.299 63.200 -0.017 0.000 0.780 31 S HN 0.569 nan 8.310 nan 0.000 0.514 32 R N 1.399 121.890 120.500 -0.014 0.000 2.691 32 R HA 0.549 4.890 4.340 0.000 0.000 0.259 32 R C 0.118 176.407 176.300 -0.018 0.000 1.048 32 R CA -0.814 55.225 56.100 -0.103 0.000 1.086 32 R CB 0.433 30.565 30.300 -0.280 0.000 1.166 32 R HN 0.135 nan 8.270 nan 0.000 0.526 33 R N 0.863 121.314 120.500 -0.080 0.000 2.582 33 R HA 0.278 4.619 4.340 0.000 0.000 0.271 33 R C -0.368 175.939 176.300 0.012 0.000 1.078 33 R CA -0.238 55.842 56.100 -0.034 0.000 1.127 33 R CB 0.311 30.590 30.300 -0.036 0.000 1.038 33 R HN 0.406 nan 8.270 nan 0.000 0.500 34 L N 1.782 123.039 121.223 0.058 0.000 2.305 34 L HA 0.535 4.875 4.340 0.000 0.000 0.284 34 L C -0.199 176.876 176.870 0.342 0.000 1.013 34 L CA -0.665 54.261 54.840 0.143 0.000 0.819 34 L CB 1.786 43.783 42.059 -0.103 0.000 1.227 34 L HN 0.649 nan 8.230 nan 0.000 0.417 35 A N 3.602 126.645 122.820 0.371 0.000 2.435 35 A HA 0.812 5.132 4.320 0.000 0.000 0.304 35 A C -1.466 176.163 177.584 0.074 0.000 1.064 35 A CA -0.565 51.633 52.037 0.269 0.000 0.727 35 A CB 2.399 21.501 19.000 0.169 0.000 1.284 35 A HN 0.414 nan 8.150 nan 0.000 0.415 36 V N 3.154 122.950 119.914 -0.196 0.000 2.686 36 V HA 0.578 4.698 4.120 0.000 0.000 0.306 36 V C -1.303 174.681 176.094 -0.182 0.000 1.065 36 V CA -0.584 61.458 62.300 -0.429 0.000 0.894 36 V CB 1.555 32.676 31.823 -1.171 0.000 1.004 36 V HN 0.825 nan 8.190 nan 0.000 0.424 37 L N 6.601 127.776 121.223 -0.080 0.000 2.292 37 L HA 0.742 5.082 4.340 0.000 0.000 0.284 37 L C 0.470 177.307 176.870 -0.054 0.000 1.065 37 L CA 0.085 54.916 54.840 -0.014 0.000 0.806 37 L CB 1.815 43.920 42.059 0.076 0.000 1.175 37 L HN 0.896 nan 8.230 nan 0.000 0.431 38 T N -1.476 113.042 114.554 -0.059 0.000 2.887 38 T HA 0.762 5.112 4.350 0.000 0.000 0.292 38 T C -0.235 174.434 174.700 -0.052 0.000 1.087 38 T CA -0.715 61.346 62.100 -0.064 0.000 1.009 38 T CB 2.038 70.856 68.868 -0.083 0.000 1.203 38 T HN 0.560 nan 8.240 nan 0.000 0.518 39 T N -2.088 112.439 114.554 -0.046 0.000 2.930 39 T HA 0.599 4.949 4.350 0.000 0.000 0.290 39 T C -2.322 172.355 174.700 -0.038 0.000 1.052 39 T CA -2.114 59.961 62.100 -0.041 0.000 1.017 39 T CB 1.323 70.173 68.868 -0.029 0.000 1.137 39 T HN 0.288 nan 8.240 nan 0.000 0.511 40 P HA -0.008 nan 4.420 nan 0.000 0.222 40 P C 1.113 178.397 177.300 -0.027 0.000 1.147 40 P CA 0.728 63.809 63.100 -0.031 0.000 0.790 40 P CB -0.000 31.684 31.700 -0.025 0.000 0.780 41 Q N -1.160 118.627 119.800 -0.021 0.000 2.515 41 Q HA 0.009 4.349 4.340 0.000 0.000 0.212 41 Q C 0.237 176.224 176.000 -0.021 0.000 0.970 41 Q CA 0.455 56.249 55.803 -0.015 0.000 0.941 41 Q CB -0.661 28.073 28.738 -0.006 0.000 0.998 41 Q HN 0.121 nan 8.270 nan 0.000 0.518 42 V N 1.818 121.712 119.914 -0.032 0.000 2.432 42 V HA 0.140 4.260 4.120 0.000 0.000 0.271 42 V C 0.447 176.509 176.094 -0.053 0.000 1.046 42 V CA -0.629 61.645 62.300 -0.043 0.000 0.945 42 V CB 0.819 32.609 31.823 -0.055 0.000 0.992 42 V HN 0.301 nan 8.190 nan 0.000 0.471 43 S N 3.115 118.783 115.700 -0.054 0.000 2.559 43 S HA -0.025 4.445 4.470 0.000 0.000 0.282 43 S C 0.811 175.353 174.600 -0.098 0.000 1.336 43 S CA -0.181 57.981 58.200 -0.063 0.000 1.037 43 S CB 0.486 63.654 63.200 -0.054 0.000 0.853 43 S HN 0.712 nan 8.310 nan 0.000 0.523 44 D N 1.901 122.241 120.400 -0.100 0.000 2.218 44 D HA -0.035 4.605 4.640 0.000 0.000 0.204 44 D C 1.784 177.931 176.300 -0.254 0.000 0.976 44 D CA 1.405 55.323 54.000 -0.137 0.000 0.853 44 D CB -0.600 40.143 40.800 -0.094 0.000 0.939 44 D HN 0.709 nan 8.370 nan 0.000 0.481 45 T N 0.528 114.927 114.554 -0.258 0.000 2.896 45 T HA -0.037 4.313 4.350 0.000 0.000 0.263 45 T C 1.909 176.326 174.700 -0.472 0.000 1.050 45 T CA 0.530 62.360 62.100 -0.450 0.000 1.140 45 T CB 0.111 68.880 68.868 -0.166 0.000 0.877 45 T HN 0.022 nan 8.240 nan 0.000 0.457 46 M N 0.950 120.410 119.600 -0.234 0.000 2.099 46 M HA 0.066 4.546 4.480 0.000 0.000 0.262 46 M C 2.348 178.545 176.300 -0.173 0.000 1.067 46 M CA 1.330 56.536 55.300 -0.155 0.000 1.124 46 M CB -1.030 31.514 32.600 -0.093 0.000 1.353 46 M HN 0.142 nan 8.290 nan 0.000 0.410 47 R N 0.576 120.970 120.500 -0.176 0.000 2.103 47 R HA -0.186 4.154 4.340 0.000 0.000 0.242 47 R C 2.057 178.262 176.300 -0.158 0.000 1.142 47 R CA 1.781 57.795 56.100 -0.143 0.000 0.960 47 R CB -0.034 30.192 30.300 -0.123 0.000 0.858 47 R HN 0.314 nan 8.270 nan 0.000 0.439 48 K N -0.567 119.649 120.400 -0.306 0.000 2.148 48 K HA -0.044 4.276 4.320 0.000 0.000 0.204 48 K C 1.999 178.524 176.600 -0.125 0.000 1.050 48 K CA 1.070 57.178 56.287 -0.299 0.000 0.942 48 K CB 0.016 32.146 32.500 -0.618 0.000 0.724 48 K HN 0.257 nan 8.250 nan 0.000 0.446 49 A N 1.282 124.003 122.820 -0.164 0.000 1.929 49 A HA -0.066 4.254 4.320 0.000 0.000 0.216 49 A C 2.058 179.706 177.584 0.108 0.000 1.176 49 A CA 0.952 53.048 52.037 0.098 0.000 0.628 49 A CB -0.468 18.592 19.000 0.101 0.000 0.816 49 A HN 0.125 nan 8.150 nan 0.000 0.444 50 L N -0.578 120.692 121.223 0.078 0.000 2.083 50 L HA -0.189 4.151 4.340 0.000 0.000 0.209 50 L C 2.398 179.400 176.870 0.220 0.000 1.083 50 L CA 1.475 56.427 54.840 0.187 0.000 0.752 50 L CB -0.586 41.488 42.059 0.025 0.000 0.899 50 L HN 0.445 nan 8.230 nan 0.000 0.433 51 E N -0.122 120.142 120.200 0.107 0.000 2.333 51 E HA -0.202 4.148 4.350 0.000 0.000 0.198 51 E C 1.966 178.633 176.600 0.111 0.000 1.007 51 E CA 0.842 57.303 56.400 0.102 0.000 0.845 51 E CB 0.093 29.825 29.700 0.054 0.000 0.766 51 E HN 0.402 nan 8.360 nan 0.000 0.507 52 I N -0.668 119.970 120.570 0.113 0.000 2.429 52 I HA -0.162 4.009 4.170 0.000 0.000 0.247 52 I C 2.012 178.146 176.117 0.029 0.000 1.099 52 I CA 0.623 61.968 61.300 0.075 0.000 1.422 52 I CB -0.009 38.043 38.000 0.086 0.000 1.112 52 I HN -0.079 nan 8.210 nan 0.000 0.430 53 V N -0.192 119.743 119.914 0.035 0.000 2.453 53 V HA -0.109 4.011 4.120 0.000 0.000 0.247 53 V C 0.611 176.504 176.094 -0.334 0.000 1.048 53 V CA 1.046 63.259 62.300 -0.145 0.000 1.049 53 V CB -0.635 31.089 31.823 -0.166 0.000 0.672 53 V HN 0.034 nan 8.190 nan 0.000 0.457 54 F N 0.319 120.267 119.950 -0.003 0.000 2.422 54 F HA 0.368 4.895 4.527 0.000 0.000 0.333 54 F C 1.303 177.115 175.800 0.019 0.000 1.095 54 F CA -0.821 57.183 58.000 0.007 0.000 1.038 54 F CB 0.713 39.720 39.000 0.012 0.000 1.156 54 F HN -0.089 nan 8.300 nan 0.000 0.483 55 D N 0.657 121.155 120.400 0.164 0.000 2.224 55 D HA -0.104 4.536 4.640 0.000 0.000 0.205 55 D C 0.266 176.663 176.300 0.161 0.000 0.965 55 D CA 1.332 55.408 54.000 0.127 0.000 0.852 55 D CB 0.350 41.212 40.800 0.104 0.000 0.947 55 D HN 0.581 nan 8.370 nan 0.000 0.494 56 E N 0.014 120.346 120.200 0.220 0.000 2.304 56 E HA 0.313 4.663 4.350 0.000 0.000 0.277 56 E C -1.757 174.928 176.600 0.140 0.000 0.898 56 E CA -0.408 56.097 56.400 0.175 0.000 0.764 56 E CB 2.348 32.172 29.700 0.207 0.000 1.216 56 E HN -0.315 nan 8.360 nan 0.000 0.419 57 V N 5.688 125.647 119.914 0.074 0.000 2.350 57 V HA 0.404 4.524 4.120 0.000 0.000 0.285 57 V C -0.353 175.742 176.094 0.001 0.000 1.014 57 V CA -0.564 61.736 62.300 0.001 0.000 0.831 57 V CB 0.905 32.721 31.823 -0.010 0.000 1.000 57 V HN 0.552 nan 8.190 nan 0.000 0.433 58 I N 3.756 124.322 120.570 -0.006 0.000 2.437 58 I HA 0.500 4.670 4.170 0.000 0.000 0.298 58 I C 0.536 176.638 176.117 -0.026 0.000 0.984 58 I CA 0.209 61.510 61.300 0.002 0.000 1.214 58 I CB 2.030 40.050 38.000 0.034 0.000 1.365 58 I HN 0.492 nan 8.210 nan 0.000 0.469 59 T N 5.019 119.554 114.554 -0.032 0.000 2.770 59 T HA 0.620 4.970 4.350 0.000 0.000 0.283 59 T C -0.415 174.242 174.700 -0.071 0.000 0.988 59 T CA -0.513 61.558 62.100 -0.048 0.000 0.957 59 T CB 1.134 69.976 68.868 -0.043 0.000 0.930 59 T HN 0.210 nan 8.240 nan 0.000 0.443 60 V N 2.922 122.778 119.914 -0.095 0.000 2.555 60 V HA 0.592 4.712 4.120 0.000 0.000 0.302 60 V C -0.662 175.357 176.094 -0.124 0.000 1.038 60 V CA -0.763 61.435 62.300 -0.170 0.000 0.887 60 V CB 2.059 33.720 31.823 -0.271 0.000 0.991 60 V HN 0.830 nan 8.190 nan 0.000 0.434 61 D N 2.910 123.239 120.400 -0.119 0.000 2.336 61 D HA 0.328 4.968 4.640 0.000 0.000 0.248 61 D C 0.643 176.929 176.300 -0.024 0.000 1.326 61 D CA -0.425 53.540 54.000 -0.057 0.000 0.973 61 D CB 1.270 42.045 40.800 -0.041 0.000 1.255 61 D HN 0.511 nan 8.370 nan 0.000 0.558 62 I N 0.104 120.679 120.570 0.009 0.000 3.111 62 I HA 0.045 4.215 4.170 0.000 0.000 0.272 62 I C 1.267 177.509 176.117 0.210 0.000 1.268 62 I CA 0.247 61.608 61.300 0.101 0.000 1.467 62 I CB 0.020 38.082 38.000 0.104 0.000 1.087 62 I HN 0.217 nan 8.210 nan 0.000 0.467 63 L N 0.762 122.067 121.223 0.136 0.000 2.376 63 L HA 0.042 4.383 4.340 0.000 0.000 0.219 63 L C 0.970 177.897 176.870 0.095 0.000 1.133 63 L CA 0.588 55.533 54.840 0.174 0.000 0.816 63 L CB -0.625 41.481 42.059 0.078 0.000 0.933 63 L HN 0.365 nan 8.230 nan 0.000 0.449 64 D N -0.015 120.374 120.400 -0.018 0.000 2.308 64 D HA -0.034 4.606 4.640 0.000 0.000 0.251 64 D C 0.907 176.937 176.300 -0.452 0.000 1.127 64 D CA 0.116 54.011 54.000 -0.174 0.000 0.876 64 D CB 1.886 42.633 40.800 -0.088 0.000 1.176 64 D HN -0.164 nan 8.370 nan 0.000 0.446 65 S N 2.211 117.520 115.700 -0.653 0.000 2.469 65 S HA -0.074 4.396 4.470 0.000 0.000 0.238 65 S C 1.722 176.182 174.600 -0.232 0.000 0.998 65 S CA 1.303 59.077 58.200 -0.710 0.000 0.957 65 S CB -0.057 62.919 63.200 -0.375 0.000 0.764 65 S HN 0.671 nan 8.310 nan 0.000 0.514 66 G N 0.125 108.838 108.800 -0.146 0.000 2.813 66 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 66 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 66 G C 0.290 175.197 174.900 0.011 0.000 1.150 66 G CA -0.206 44.867 45.100 -0.046 0.000 0.785 66 G HN 0.458 nan 8.290 nan 0.000 0.535 67 D N 0.465 120.887 120.400 0.036 0.000 2.304 67 D HA 0.128 4.768 4.640 0.000 0.000 0.247 67 D C 1.692 178.102 176.300 0.184 0.000 1.089 67 D CA 0.148 54.220 54.000 0.120 0.000 0.910 67 D CB 1.554 42.430 40.800 0.128 0.000 1.199 67 D HN 0.128 nan 8.370 nan 0.000 0.426 68 S N 2.011 117.853 115.700 0.236 0.000 2.481 68 S HA -0.055 4.415 4.470 0.000 0.000 0.231 68 S C 1.476 176.198 174.600 0.203 0.000 0.996 68 S CA 0.626 58.958 58.200 0.219 0.000 0.942 68 S CB 0.165 63.521 63.200 0.260 0.000 0.768 68 S HN 0.473 nan 8.310 nan 0.000 0.520 69 A N 0.500 123.477 122.820 0.262 0.000 2.220 69 A HA 0.259 4.579 4.320 0.000 0.000 0.211 69 A C 1.697 179.355 177.584 0.124 0.000 1.176 69 A CA 0.540 52.681 52.037 0.174 0.000 0.834 69 A CB -0.785 18.382 19.000 0.278 0.000 0.868 69 A HN 0.613 nan 8.150 nan 0.000 0.488 70 H N -0.004 119.112 119.070 0.076 0.000 2.289 70 H HA -0.172 4.384 4.556 0.000 0.000 0.296 70 H C 1.757 177.096 175.328 0.018 0.000 1.091 70 H CA 2.285 58.357 56.048 0.041 0.000 1.274 70 H CB -0.194 29.589 29.762 0.036 0.000 1.364 70 H HN 0.303 nan 8.280 nan 0.000 0.490 71 L N -0.024 121.214 121.223 0.025 0.000 2.013 71 L HA -0.198 4.142 4.340 0.000 0.000 0.212 71 L C 2.374 179.189 176.870 -0.092 0.000 1.073 71 L CA 2.420 57.240 54.840 -0.033 0.000 0.753 71 L CB -0.855 41.219 42.059 0.025 0.000 0.890 71 L HN 0.422 nan 8.230 nan 0.000 0.432 72 T N -0.861 113.649 114.554 -0.073 0.000 2.915 72 T HA -0.157 4.193 4.350 0.000 0.000 0.269 72 T C 1.711 176.344 174.700 -0.111 0.000 1.071 72 T CA 1.233 63.278 62.100 -0.093 0.000 1.132 72 T CB -0.293 68.516 68.868 -0.098 0.000 0.878 72 T HN 0.219 nan 8.240 nan 0.000 0.479 73 L N 0.471 121.614 121.223 -0.133 0.000 2.217 73 L HA 0.128 4.468 4.340 0.000 0.000 0.211 73 L C 2.015 178.782 176.870 -0.171 0.000 1.107 73 L CA 1.409 56.164 54.840 -0.143 0.000 0.783 73 L CB -0.597 41.374 42.059 -0.147 0.000 0.919 73 L HN 0.112 nan 8.230 nan 0.000 0.442 74 M N -0.572 118.895 119.600 -0.222 0.000 2.156 74 M HA -0.152 4.329 4.480 0.000 0.000 0.264 74 M C 2.251 178.486 176.300 -0.107 0.000 1.067 74 M CA 1.465 56.660 55.300 -0.175 0.000 1.131 74 M CB -1.021 31.471 32.600 -0.181 0.000 1.368 74 M HN 0.286 nan 8.290 nan 0.000 0.416 75 K N 0.613 120.953 120.400 -0.100 0.000 2.148 75 K HA -0.075 4.245 4.320 0.000 0.000 0.204 75 K C 0.236 176.789 176.600 -0.077 0.000 1.050 75 K CA 1.008 57.247 56.287 -0.080 0.000 0.942 75 K CB 0.360 32.812 32.500 -0.080 0.000 0.724 75 K HN 0.208 nan 8.250 nan 0.000 0.446 76 R N 0.386 120.835 120.500 -0.085 0.000 2.687 76 R HA 0.157 4.497 4.340 0.000 0.000 0.264 76 R C -2.316 173.940 176.300 -0.073 0.000 1.715 76 R CA -1.151 54.903 56.100 -0.076 0.000 1.633 76 R CB 1.458 31.708 30.300 -0.084 0.000 1.353 76 R HN 0.141 nan 8.270 nan 0.000 0.653 77 P HA -0.234 nan 4.420 nan 0.000 0.223 77 P C 0.871 178.145 177.300 -0.043 0.000 1.144 77 P CA 1.276 64.342 63.100 -0.057 0.000 0.783 77 P CB 0.412 32.082 31.700 -0.049 0.000 0.771 78 E N 0.870 121.044 120.200 -0.043 0.000 2.285 78 E HA -0.092 4.258 4.350 0.000 0.000 0.194 78 E C 1.537 178.112 176.600 -0.041 0.000 0.997 78 E CA 0.519 56.897 56.400 -0.036 0.000 0.845 78 E CB -0.932 28.747 29.700 -0.036 0.000 0.782 78 E HN 0.337 nan 8.360 nan 0.000 0.491 79 L N 1.586 122.778 121.223 -0.052 0.000 2.682 79 L HA 0.204 4.544 4.340 0.000 0.000 0.240 79 L C 2.027 178.873 176.870 -0.040 0.000 1.178 79 L CA 0.054 54.860 54.840 -0.056 0.000 0.970 79 L CB -0.302 41.711 42.059 -0.076 0.000 1.179 79 L HN 0.169 nan 8.230 nan 0.000 0.435 80 G N 0.411 109.194 108.800 -0.028 0.000 2.514 80 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 80 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 80 G C 1.483 176.380 174.900 -0.004 0.000 1.198 80 G CA 1.048 46.141 45.100 -0.012 0.000 0.780 80 G HN 0.206 nan 8.290 nan 0.000 0.565 81 V N 0.689 120.594 119.914 -0.016 0.000 2.343 81 V HA -0.169 3.951 4.120 0.000 0.000 0.247 81 V C 3.176 179.265 176.094 -0.007 0.000 1.051 81 V CA 2.345 64.634 62.300 -0.018 0.000 1.036 81 V CB -0.824 30.971 31.823 -0.045 0.000 0.654 81 V HN 0.417 nan 8.190 nan 0.000 0.451 82 T N 0.541 115.080 114.554 -0.024 0.000 2.684 82 T HA -0.160 4.190 4.350 0.000 0.000 0.267 82 T C 1.859 176.552 174.700 -0.012 0.000 1.036 82 T CA 1.664 63.741 62.100 -0.038 0.000 1.148 82 T CB -0.320 68.503 68.868 -0.075 0.000 0.863 82 T HN 0.315 nan 8.240 nan 0.000 0.436 83 L N 0.692 121.916 121.223 0.002 0.000 2.131 83 L HA -0.104 4.236 4.340 0.000 0.000 0.210 83 L C 2.851 179.849 176.870 0.213 0.000 1.092 83 L CA 1.081 55.951 54.840 0.049 0.000 0.759 83 L CB -1.023 41.059 42.059 0.038 0.000 0.903 83 L HN 0.309 nan 8.230 nan 0.000 0.435 84 T N -0.608 114.048 114.554 0.171 0.000 2.737 84 T HA -0.220 4.130 4.350 0.000 0.000 0.265 84 T C 1.904 176.747 174.700 0.238 0.000 1.038 84 T CA 1.375 63.595 62.100 0.199 0.000 1.144 84 T CB -0.093 68.817 68.868 0.071 0.000 0.866 84 T HN 0.238 nan 8.240 nan 0.000 0.434 85 K N 1.017 121.497 120.400 0.133 0.000 2.044 85 K HA -0.072 4.248 4.320 0.000 0.000 0.210 85 K C 2.144 178.830 176.600 0.142 0.000 1.049 85 K CA 1.260 57.592 56.287 0.076 0.000 0.927 85 K CB -0.452 32.021 32.500 -0.046 0.000 0.713 85 K HN 0.272 nan 8.250 nan 0.000 0.443 86 L N 0.302 121.628 121.223 0.171 0.000 2.351 86 L HA -0.197 4.143 4.340 0.000 0.000 0.220 86 L C 1.660 178.798 176.870 0.447 0.000 1.127 86 L CA 1.090 56.074 54.840 0.240 0.000 0.786 86 L CB -0.522 41.525 42.059 -0.020 0.000 0.914 86 L HN 0.355 nan 8.230 nan 0.000 0.443 87 H N -1.272 118.019 119.070 0.367 0.000 2.563 87 H HA -0.097 4.459 4.556 0.000 0.000 0.272 87 H C 2.295 177.748 175.328 0.209 0.000 1.005 87 H CA 1.071 57.269 56.048 0.251 0.000 1.171 87 H CB -0.129 29.716 29.762 0.138 0.000 1.351 87 H HN 0.581 nan 8.280 nan 0.000 0.602 88 C N -1.212 118.277 119.300 0.315 0.000 2.432 88 C HA -0.103 4.357 4.460 0.000 0.000 0.282 88 C C 2.189 177.335 174.990 0.260 0.000 1.388 88 C CA -0.238 58.909 59.018 0.215 0.000 1.777 88 C CB -1.068 26.666 27.740 -0.009 0.000 1.882 88 C HN 0.656 nan 8.230 nan 0.000 0.520 89 W N 1.620 123.038 121.300 0.197 0.000 3.180 89 W HA 0.154 4.814 4.660 0.000 0.000 0.254 89 W C 1.881 178.494 176.519 0.157 0.000 1.318 89 W CA 0.530 58.051 57.345 0.292 0.000 1.608 89 W CB -0.224 29.392 29.460 0.259 0.000 1.124 89 W HN 0.430 nan 8.180 nan 0.000 0.694 90 S N 0.181 115.993 115.700 0.187 0.000 2.524 90 S HA 0.106 4.576 4.470 0.000 0.000 0.216 90 S C 1.065 175.706 174.600 0.068 0.000 0.987 90 S CA 0.057 58.248 58.200 -0.015 0.000 0.909 90 S CB -0.034 63.062 63.200 -0.173 0.000 0.781 90 S HN 0.061 nan 8.310 nan 0.000 0.521 91 L N 3.408 124.725 121.223 0.157 0.000 2.650 91 L HA 0.092 4.432 4.340 0.000 0.000 0.239 91 L C 1.513 178.419 176.870 0.060 0.000 1.412 91 L CA -0.070 54.848 54.840 0.129 0.000 1.219 91 L CB -1.115 41.124 42.059 0.301 0.000 1.534 91 L HN 0.276 nan 8.230 nan 0.000 0.430 92 T N -3.632 110.933 114.554 0.018 0.000 3.228 92 T HA -0.138 4.212 4.350 0.000 0.000 0.261 92 T C 1.581 176.229 174.700 -0.087 0.000 1.171 92 T CA 0.394 62.495 62.100 0.003 0.000 1.056 92 T CB -0.107 68.774 68.868 0.023 0.000 0.938 92 T HN 0.619 nan 8.240 nan 0.000 0.539 93 Q N -0.030 119.626 119.800 -0.240 0.000 2.389 93 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 93 Q C -0.283 175.455 176.000 -0.437 0.000 0.944 93 Q CA 0.401 55.973 55.803 -0.384 0.000 0.908 93 Q CB -0.399 28.000 28.738 -0.565 0.000 1.002 93 Q HN 0.719 nan 8.270 nan 0.000 0.493 94 Y N 1.006 121.295 120.300 -0.018 0.000 2.409 94 Y HA 0.217 4.767 4.550 0.000 0.000 0.339 94 Y C 1.496 177.360 175.900 -0.060 0.000 1.033 94 Y CA -0.403 57.666 58.100 -0.052 0.000 1.094 94 Y CB 1.949 40.366 38.460 -0.073 0.000 1.210 94 Y HN 0.046 nan 8.280 nan 0.000 0.456 95 S N 1.038 116.793 115.700 0.091 0.000 2.425 95 S HA 0.081 4.551 4.470 0.000 0.000 0.225 95 S C 0.295 174.887 174.600 -0.013 0.000 1.024 95 S CA 0.335 58.553 58.200 0.031 0.000 0.951 95 S CB 0.252 63.462 63.200 0.017 0.000 0.796 95 S HN 0.655 nan 8.310 nan 0.000 0.498 96 K N -0.532 119.842 120.400 -0.043 0.000 2.542 96 K HA 0.598 4.918 4.320 0.000 0.000 0.259 96 K C -2.060 174.440 176.600 -0.167 0.000 0.932 96 K CA -0.764 55.451 56.287 -0.121 0.000 0.820 96 K CB 1.960 34.463 32.500 0.005 0.000 1.345 96 K HN 0.316 nan 8.250 nan 0.000 0.432 97 C N 1.797 120.796 119.300 -0.502 0.000 2.994 97 C HA 0.588 5.049 4.460 0.000 0.000 0.304 97 C C -0.866 173.765 174.990 -0.598 0.000 1.273 97 C CA -0.878 57.826 59.018 -0.523 0.000 1.537 97 C CB 1.620 28.939 27.740 -0.701 0.000 2.001 97 C HN 0.524 nan 8.230 nan 0.000 0.471 98 V N 2.154 121.737 119.914 -0.551 0.000 2.334 98 V HA 0.321 4.441 4.120 0.000 0.000 0.281 98 V C -0.425 175.504 176.094 -0.275 0.000 1.016 98 V CA -0.162 61.825 62.300 -0.522 0.000 0.832 98 V CB 0.788 32.116 31.823 -0.825 0.000 0.999 98 V HN 0.725 nan 8.190 nan 0.000 0.439 99 F N 6.598 126.268 119.950 -0.467 0.000 2.412 99 F HA 0.675 5.202 4.527 0.000 0.000 0.348 99 F C 0.045 175.603 175.800 -0.402 0.000 1.102 99 F CA -0.174 57.490 58.000 -0.560 0.000 1.196 99 F CB 0.789 38.979 39.000 -1.351 0.000 1.144 99 F HN 0.360 nan 8.300 nan 0.000 0.541 100 M N 5.035 123.847 119.600 -1.314 0.000 2.267 100 M HA 0.202 4.682 4.480 0.000 0.000 0.289 100 M C -1.139 174.652 176.300 -0.848 0.000 1.043 100 M CA -0.955 53.904 55.300 -0.735 0.000 0.928 100 M CB 1.839 34.251 32.600 -0.314 0.000 1.613 100 M HN 0.459 nan 8.290 nan 0.000 0.450 101 D N 1.662 121.860 120.400 -0.338 0.000 2.419 101 D HA 0.142 4.782 4.640 0.000 0.000 0.236 101 D C 0.939 177.253 176.300 0.024 0.000 1.165 101 D CA 0.447 54.440 54.000 -0.013 0.000 0.882 101 D CB 1.198 42.045 40.800 0.078 0.000 1.201 101 D HN 0.747 nan 8.370 nan 0.000 0.443 102 A N 2.242 125.183 122.820 0.202 0.000 2.172 102 A HA -0.123 4.197 4.320 0.000 0.000 0.216 102 A C 0.994 178.853 177.584 0.457 0.000 1.154 102 A CA 1.027 53.247 52.037 0.305 0.000 0.701 102 A CB -0.162 19.077 19.000 0.397 0.000 0.789 102 A HN 0.584 nan 8.150 nan 0.000 0.465 103 D N 0.209 120.889 120.400 0.467 0.000 2.587 103 D HA 0.053 4.693 4.640 0.000 0.000 0.233 103 D C 0.362 176.925 176.300 0.438 0.000 1.213 103 D CA 0.528 54.829 54.000 0.501 0.000 0.827 103 D CB -0.827 40.256 40.800 0.472 0.000 1.006 103 D HN 0.329 nan 8.370 nan 0.000 0.490 104 T N -2.081 112.626 114.554 0.255 0.000 2.950 104 T HA 0.637 4.987 4.350 0.000 0.000 0.288 104 T C -0.548 174.290 174.700 0.229 0.000 1.035 104 T CA -1.067 61.099 62.100 0.109 0.000 1.028 104 T CB 2.270 71.057 68.868 -0.136 0.000 1.109 104 T HN 0.064 nan 8.240 nan 0.000 0.514 105 L N 1.435 122.739 121.223 0.134 0.000 2.476 105 L HA 0.640 4.980 4.340 0.000 0.000 0.269 105 L C -1.246 175.630 176.870 0.010 0.000 0.965 105 L CA -0.753 54.184 54.840 0.162 0.000 0.845 105 L CB 2.012 44.299 42.059 0.380 0.000 1.259 105 L HN 0.660 nan 8.230 nan 0.000 0.403 106 V N 6.819 126.733 119.914 -0.001 0.000 2.432 106 V HA 0.221 4.341 4.120 0.000 0.000 0.271 106 V C 1.054 177.150 176.094 0.002 0.000 1.046 106 V CA -0.076 62.196 62.300 -0.046 0.000 0.945 106 V CB 1.179 32.952 31.823 -0.083 0.000 0.992 106 V HN 0.791 nan 8.190 nan 0.000 0.471 107 L N 4.303 125.446 121.223 -0.134 0.000 2.607 107 L HA 0.592 4.932 4.340 0.000 0.000 0.228 107 L C 0.693 177.176 176.870 -0.645 0.000 1.123 107 L CA 0.400 55.131 54.840 -0.181 0.000 0.890 107 L CB 0.162 42.178 42.059 -0.071 0.000 1.103 107 L HN 0.769 nan 8.230 nan 0.000 0.468 108 A N -0.420 121.939 122.820 -0.770 0.000 2.597 108 A HA 0.309 4.629 4.320 0.000 0.000 0.292 108 A C -1.130 176.243 177.584 -0.353 0.000 1.057 108 A CA -0.698 50.907 52.037 -0.720 0.000 0.674 108 A CB 0.549 19.345 19.000 -0.339 0.000 1.278 108 A HN 0.071 nan 8.150 nan 0.000 0.416 109 N N -0.008 118.606 118.700 -0.144 0.000 2.412 109 N HA 0.277 5.018 4.740 0.000 0.000 0.254 109 N C 0.483 176.027 175.510 0.057 0.000 1.232 109 N CA 0.901 53.962 53.050 0.018 0.000 0.880 109 N CB 0.071 38.600 38.487 0.070 0.000 1.076 109 N HN 0.684 nan 8.380 nan 0.000 0.458 110 I N -1.134 119.527 120.570 0.152 0.000 3.491 110 I HA 0.378 4.549 4.170 0.000 0.000 0.332 110 I C -0.212 176.135 176.117 0.384 0.000 1.565 110 I CA -0.472 61.003 61.300 0.292 0.000 1.050 110 I CB 0.657 38.847 38.000 0.318 0.000 1.348 110 I HN 0.296 nan 8.210 nan 0.000 0.506 111 D N 2.708 123.329 120.400 0.367 0.000 2.309 111 D HA -0.173 4.467 4.640 0.000 0.000 0.212 111 D C 1.700 178.196 176.300 0.327 0.000 0.968 111 D CA 1.539 55.804 54.000 0.442 0.000 0.882 111 D CB 0.065 41.043 40.800 0.296 0.000 0.918 111 D HN 0.664 nan 8.370 nan 0.000 0.503 112 D N 0.076 120.603 120.400 0.211 0.000 2.350 112 D HA -0.140 4.500 4.640 0.000 0.000 0.216 112 D C 1.965 178.270 176.300 0.010 0.000 0.968 112 D CA 0.223 54.296 54.000 0.123 0.000 0.894 112 D CB -0.677 40.197 40.800 0.124 0.000 0.909 112 D HN 0.265 nan 8.370 nan 0.000 0.520 113 L N -0.908 120.266 121.223 -0.082 0.000 2.201 113 L HA -0.036 4.304 4.340 0.000 0.000 0.212 113 L C 1.686 178.340 176.870 -0.360 0.000 1.105 113 L CA 0.644 55.292 54.840 -0.320 0.000 0.775 113 L CB -0.453 41.340 42.059 -0.444 0.000 0.913 113 L HN -0.078 nan 8.230 nan 0.000 0.440 114 F N 0.063 119.931 119.950 -0.138 0.000 2.771 114 F HA -0.095 4.432 4.527 0.000 0.000 0.299 114 F C 2.106 177.846 175.800 -0.100 0.000 1.177 114 F CA 0.580 58.489 58.000 -0.153 0.000 1.450 114 F CB -0.314 38.585 39.000 -0.168 0.000 1.114 114 F HN 0.135 nan 8.300 nan 0.000 0.587 115 E N -0.302 119.922 120.200 0.040 0.000 2.299 115 E HA 0.001 4.351 4.350 0.000 0.000 0.193 115 E C 0.943 177.532 176.600 -0.018 0.000 0.998 115 E CA 0.047 56.458 56.400 0.019 0.000 0.851 115 E CB 0.236 29.943 29.700 0.013 0.000 0.795 115 E HN 0.203 nan 8.360 nan 0.000 0.492 116 R N 1.552 122.012 120.500 -0.067 0.000 2.637 116 R HA 0.237 4.577 4.340 0.000 0.000 0.269 116 R C 0.256 176.527 176.300 -0.049 0.000 1.089 116 R CA 0.261 56.319 56.100 -0.071 0.000 1.177 116 R CB 0.427 30.656 30.300 -0.119 0.000 1.091 116 R HN 0.126 nan 8.270 nan 0.000 0.540 117 E N 0.555 120.741 120.200 -0.023 0.000 2.264 117 E HA 0.175 4.525 4.350 0.000 0.000 0.260 117 E C -0.676 175.925 176.600 0.002 0.000 0.961 117 E CA -0.797 55.604 56.400 0.002 0.000 0.834 117 E CB 1.425 31.142 29.700 0.029 0.000 1.230 117 E HN 0.419 nan 8.360 nan 0.000 0.412 118 E N 1.675 121.897 120.200 0.036 0.000 2.316 118 E HA 0.098 4.448 4.350 0.000 0.000 0.275 118 E C -1.086 175.531 176.600 0.028 0.000 1.029 118 E CA -0.411 56.010 56.400 0.035 0.000 0.871 118 E CB 0.624 30.422 29.700 0.164 0.000 1.022 118 E HN 0.183 nan 8.360 nan 0.000 0.418 119 L N 3.994 125.166 121.223 -0.086 0.000 2.313 119 L HA 0.407 4.748 4.340 0.000 0.000 0.283 119 L C -1.211 175.548 176.870 -0.186 0.000 1.013 119 L CA -0.240 54.403 54.840 -0.329 0.000 0.816 119 L CB 1.347 42.812 42.059 -0.990 0.000 1.236 119 L HN 0.484 nan 8.230 nan 0.000 0.419 120 S N 3.922 119.535 115.700 -0.145 0.000 2.473 120 S HA 0.958 5.428 4.470 0.000 0.000 0.307 120 S C -0.480 174.054 174.600 -0.109 0.000 1.094 120 S CA -0.470 57.699 58.200 -0.052 0.000 1.070 120 S CB 1.834 65.013 63.200 -0.035 0.000 1.019 120 S HN 0.908 nan 8.310 nan 0.000 0.480 121 A N 1.680 124.461 122.820 -0.064 0.000 2.608 121 A HA 0.847 5.167 4.320 0.000 0.000 0.292 121 A C -0.829 176.817 177.584 0.103 0.000 1.066 121 A CA -0.644 51.333 52.037 -0.100 0.000 0.676 121 A CB 0.616 19.305 19.000 -0.518 0.000 1.277 121 A HN 1.050 nan 8.150 nan 0.000 0.413 122 A N 1.304 124.219 122.820 0.158 0.000 2.322 122 A HA 0.772 5.092 4.320 0.000 0.000 0.269 122 A C -2.608 175.154 177.584 0.298 0.000 1.094 122 A CA -1.466 50.748 52.037 0.294 0.000 0.807 122 A CB -0.390 18.791 19.000 0.302 0.000 1.047 122 A HN 0.488 nan 8.150 nan 0.000 0.487 123 P HA 0.190 nan 4.420 nan 0.000 0.271 123 P C -0.912 176.566 177.300 0.296 0.000 1.218 123 P CA -0.010 63.331 63.100 0.401 0.000 0.780 123 P CB 0.513 32.448 31.700 0.392 0.000 0.901 124 D N 2.782 123.299 120.400 0.195 0.000 2.225 124 D HA 0.293 4.933 4.640 0.000 0.000 0.248 124 D C -2.338 174.040 176.300 0.130 0.000 1.096 124 D CA -2.319 51.790 54.000 0.182 0.000 0.863 124 D CB 0.147 41.016 40.800 0.115 0.000 1.156 124 D HN 0.142 nan 8.370 nan 0.000 0.450 125 P HA 0.298 nan 4.420 nan 0.000 0.275 125 P C 0.559 177.884 177.300 0.042 0.000 1.227 125 P CA 0.000 63.087 63.100 -0.022 0.000 0.781 125 P CB 1.432 33.135 31.700 0.004 0.000 0.906 126 G N 1.194 110.004 108.800 0.016 0.000 3.349 126 G HA2 -0.178 3.782 3.960 0.000 0.000 0.202 126 G HA3 -0.178 3.782 3.960 0.000 0.000 0.202 126 G C -0.940 174.066 174.900 0.175 0.000 1.588 126 G CA -0.327 44.835 45.100 0.103 0.000 1.198 126 G HN 0.564 nan 8.290 nan 0.000 0.588 127 W N 3.090 124.403 121.300 0.021 0.000 2.492 127 W HA 0.556 5.216 4.660 0.000 0.000 0.287 127 W C -2.289 174.270 176.519 0.066 0.000 1.008 127 W CA -1.464 55.903 57.345 0.037 0.000 1.557 127 W CB 1.549 31.034 29.460 0.042 0.000 1.419 127 W HN 0.207 nan 8.180 nan 0.000 0.408 128 P HA -0.127 nan 4.420 nan 0.000 0.226 128 P C 0.700 178.188 177.300 0.312 0.000 1.146 128 P CA 1.482 64.653 63.100 0.117 0.000 0.773 128 P CB 0.360 32.050 31.700 -0.017 0.000 0.772 129 D N -1.729 118.859 120.400 0.312 0.000 2.328 129 D HA 0.039 4.679 4.640 0.000 0.000 0.226 129 D C -0.113 176.595 176.300 0.681 0.000 1.066 129 D CA 0.269 54.571 54.000 0.503 0.000 0.861 129 D CB -0.313 40.701 40.800 0.357 0.000 0.912 129 D HN 0.134 nan 8.370 nan 0.000 0.521 130 C N 0.965 120.584 119.300 0.531 0.000 2.456 130 C HA 0.534 4.994 4.460 0.000 0.000 0.325 130 C C -0.032 174.828 174.990 -0.217 0.000 1.217 130 C CA -1.250 57.848 59.018 0.134 0.000 1.687 130 C CB 0.046 27.851 27.740 0.109 0.000 2.270 130 C HN 0.223 nan 8.230 nan 0.000 0.499 131 F N 1.548 121.049 119.950 -0.748 0.000 2.371 131 F HA 0.447 4.974 4.527 0.000 0.000 0.329 131 F C 0.272 175.866 175.800 -0.344 0.000 1.107 131 F CA -0.898 56.521 58.000 -0.969 0.000 1.137 131 F CB 0.399 38.401 39.000 -1.663 0.000 1.214 131 F HN 0.542 nan 8.300 nan 0.000 0.536 132 N N 1.013 119.764 118.700 0.085 0.000 2.488 132 N HA 0.026 4.766 4.740 0.000 0.000 0.274 132 N C 0.471 176.174 175.510 0.321 0.000 1.111 132 N CA 0.307 53.454 53.050 0.162 0.000 0.974 132 N CB 1.373 39.998 38.487 0.231 0.000 1.089 132 N HN 0.866 nan 8.380 nan 0.000 0.465 133 S N 1.661 117.526 115.700 0.276 0.000 2.631 133 S HA 0.083 4.553 4.470 0.000 0.000 0.217 133 S C 1.525 176.462 174.600 0.562 0.000 0.958 133 S CA 0.055 58.496 58.200 0.403 0.000 0.920 133 S CB 0.064 63.370 63.200 0.176 0.000 0.776 133 S HN 0.621 nan 8.310 nan 0.000 0.517 134 G N 0.655 109.738 108.800 0.472 0.000 2.511 134 G HA2 0.279 4.239 3.960 0.000 0.000 0.217 134 G HA3 0.279 4.239 3.960 0.000 0.000 0.217 134 G C 0.154 175.208 174.900 0.257 0.000 1.133 134 G CA 0.384 45.725 45.100 0.401 0.000 0.792 134 G HN 0.489 nan 8.290 nan 0.000 0.539 135 V N 0.764 120.854 119.914 0.293 0.000 2.610 135 V HA 0.610 4.730 4.120 0.000 0.000 0.298 135 V C -1.269 174.966 176.094 0.235 0.000 1.067 135 V CA -0.832 61.548 62.300 0.133 0.000 0.894 135 V CB 1.252 33.105 31.823 0.051 0.000 1.015 135 V HN 0.354 nan 8.190 nan 0.000 0.432 136 F N 3.355 123.352 119.950 0.079 0.000 2.665 136 F HA 0.874 5.401 4.527 0.000 0.000 0.308 136 F C -1.274 174.506 175.800 -0.033 0.000 1.112 136 F CA -1.253 56.727 58.000 -0.033 0.000 0.972 136 F CB 1.379 40.324 39.000 -0.091 0.000 1.295 136 F HN 0.136 nan 8.300 nan 0.000 0.440 137 V N 3.730 123.704 119.914 0.099 0.000 2.407 137 V HA 0.586 4.707 4.120 0.000 0.000 0.278 137 V C -0.695 175.476 176.094 0.128 0.000 1.037 137 V CA -0.555 61.715 62.300 -0.049 0.000 0.900 137 V CB 0.666 32.377 31.823 -0.188 0.000 0.983 137 V HN 0.929 nan 8.190 nan 0.000 0.459 138 Y N 1.824 122.068 120.300 -0.093 0.000 2.689 138 Y HA 0.726 5.276 4.550 0.000 0.000 0.333 138 Y C -0.686 175.169 175.900 -0.074 0.000 1.190 138 Y CA -1.341 56.718 58.100 -0.068 0.000 1.063 138 Y CB 1.910 40.231 38.460 -0.232 0.000 1.294 138 Y HN 0.506 nan 8.280 nan 0.000 0.466 139 Q N 2.668 122.480 119.800 0.020 0.000 2.339 139 Q HA 0.513 4.854 4.340 0.000 0.000 0.268 139 Q C -2.998 173.112 176.000 0.182 0.000 1.027 139 Q CA -2.273 53.523 55.803 -0.010 0.000 0.759 139 Q CB 2.172 30.985 28.738 0.126 0.000 1.244 139 Q HN 0.462 nan 8.270 nan 0.000 0.464 140 P HA -0.017 nan 4.420 nan 0.000 0.264 140 P C -1.307 176.200 177.300 0.344 0.000 1.183 140 P CA 0.404 63.670 63.100 0.277 0.000 0.763 140 P CB 0.853 32.657 31.700 0.173 0.000 0.807 141 S N 1.887 117.870 115.700 0.472 0.000 2.570 141 S HA 0.170 4.640 4.470 0.000 0.000 0.286 141 S C 0.620 175.395 174.600 0.292 0.000 1.143 141 S CA -0.749 57.652 58.200 0.334 0.000 0.921 141 S CB 0.548 63.954 63.200 0.343 0.000 1.108 141 S HN 0.003 nan 8.310 nan 0.000 0.456 142 V N 4.693 124.715 119.914 0.181 0.000 2.407 142 V HA -0.100 4.020 4.120 0.000 0.000 0.248 142 V C 2.400 178.591 176.094 0.163 0.000 1.055 142 V CA 2.337 64.727 62.300 0.150 0.000 1.049 142 V CB -0.781 31.094 31.823 0.086 0.000 0.662 142 V HN 0.922 nan 8.190 nan 0.000 0.455 143 E N 0.072 120.349 120.200 0.127 0.000 2.051 143 E HA -0.191 4.159 4.350 0.000 0.000 0.192 143 E C 2.306 178.935 176.600 0.048 0.000 0.991 143 E CA 1.880 58.331 56.400 0.085 0.000 0.799 143 E CB -0.345 29.407 29.700 0.086 0.000 0.748 143 E HN 0.584 nan 8.360 nan 0.000 0.449 144 T N 0.514 115.113 114.554 0.076 0.000 2.746 144 T HA -0.204 4.146 4.350 0.000 0.000 0.267 144 T C 1.619 176.123 174.700 -0.327 0.000 1.039 144 T CA 1.342 63.389 62.100 -0.088 0.000 1.142 144 T CB -0.484 68.397 68.868 0.022 0.000 0.866 144 T HN 0.272 nan 8.240 nan 0.000 0.444 145 Y N 2.860 123.013 120.300 -0.245 0.000 2.097 145 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 145 Y C 2.254 177.999 175.900 -0.258 0.000 1.152 145 Y CA 1.518 59.465 58.100 -0.255 0.000 1.136 145 Y CB -0.528 37.901 38.460 -0.053 0.000 0.975 145 Y HN 0.084 nan 8.280 nan 0.000 0.498 146 N N 0.384 119.040 118.700 -0.074 0.000 2.149 146 N HA -0.194 4.546 4.740 0.000 0.000 0.188 146 N C 1.762 177.125 175.510 -0.244 0.000 1.019 146 N CA 1.753 54.710 53.050 -0.155 0.000 0.857 146 N CB -0.445 38.038 38.487 -0.006 0.000 0.997 146 N HN 0.602 nan 8.380 nan 0.000 0.426 147 Q N 0.022 119.664 119.800 -0.263 0.000 2.119 147 Q HA 0.039 4.379 4.340 0.000 0.000 0.201 147 Q C 2.029 177.725 176.000 -0.506 0.000 0.972 147 Q CA 0.712 56.346 55.803 -0.283 0.000 0.847 147 Q CB 0.003 28.636 28.738 -0.176 0.000 0.903 147 Q HN 0.360 nan 8.270 nan 0.000 0.433 148 L N 0.036 120.778 121.223 -0.801 0.000 2.156 148 L HA -0.130 4.210 4.340 0.000 0.000 0.208 148 L C 2.192 178.719 176.870 -0.572 0.000 1.095 148 L CA 0.540 54.852 54.840 -0.879 0.000 0.770 148 L CB -0.185 41.263 42.059 -1.018 0.000 0.914 148 L HN 0.283 nan 8.230 nan 0.000 0.439 149 L N -0.709 120.175 121.223 -0.565 0.000 2.027 149 L HA -0.268 4.072 4.340 0.000 0.000 0.206 149 L C 2.666 179.375 176.870 -0.268 0.000 1.074 149 L CA 1.463 56.032 54.840 -0.451 0.000 0.745 149 L CB -0.459 41.292 42.059 -0.513 0.000 0.898 149 L HN 0.372 nan 8.230 nan 0.000 0.433 150 H N -0.673 118.226 119.070 -0.284 0.000 2.319 150 H HA -0.173 4.383 4.556 0.000 0.000 0.299 150 H C 2.058 177.286 175.328 -0.167 0.000 1.092 150 H CA 2.217 58.154 56.048 -0.185 0.000 1.302 150 H CB -0.105 29.569 29.762 -0.146 0.000 1.373 150 H HN 0.036 nan 8.280 nan 0.000 0.497 151 V N 0.698 120.504 119.914 -0.180 0.000 2.407 151 V HA -0.235 3.885 4.120 0.000 0.000 0.248 151 V C 2.707 178.664 176.094 -0.228 0.000 1.055 151 V CA 1.553 63.741 62.300 -0.188 0.000 1.049 151 V CB -1.175 30.586 31.823 -0.103 0.000 0.662 151 V HN 0.716 nan 8.190 nan 0.000 0.455 152 A N -0.979 121.691 122.820 -0.250 0.000 1.969 152 A HA -0.204 4.116 4.320 0.000 0.000 0.218 152 A C 2.529 179.993 177.584 -0.200 0.000 1.169 152 A CA 2.135 54.040 52.037 -0.220 0.000 0.635 152 A CB -0.570 18.290 19.000 -0.234 0.000 0.810 152 A HN 0.472 nan 8.150 nan 0.000 0.445 153 S N -0.052 115.509 115.700 -0.231 0.000 2.335 153 S HA -0.176 4.294 4.470 0.000 0.000 0.217 153 S C 2.083 176.553 174.600 -0.216 0.000 1.032 153 S CA 1.475 59.549 58.200 -0.209 0.000 0.985 153 S CB -0.420 62.653 63.200 -0.211 0.000 0.896 153 S HN 0.798 nan 8.310 nan 0.000 0.445 154 E N 0.014 120.029 120.200 -0.309 0.000 2.106 154 E HA -0.171 4.179 4.350 0.000 0.000 0.192 154 E C 2.012 178.517 176.600 -0.158 0.000 0.984 154 E CA 1.208 57.457 56.400 -0.251 0.000 0.806 154 E CB -0.281 29.213 29.700 -0.344 0.000 0.750 154 E HN 0.578 nan 8.360 nan 0.000 0.458 155 Q N -0.012 119.699 119.800 -0.148 0.000 2.511 155 Q HA 0.253 4.593 4.340 0.000 0.000 0.236 155 Q C 0.887 176.835 176.000 -0.087 0.000 0.893 155 Q CA 0.255 56.001 55.803 -0.094 0.000 0.947 155 Q CB 1.379 30.076 28.738 -0.068 0.000 1.110 155 Q HN 0.368 nan 8.270 nan 0.000 0.591 156 G N 1.336 110.068 108.800 -0.114 0.000 2.499 156 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 156 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 156 G C -0.531 174.298 174.900 -0.119 0.000 1.251 156 G CA -0.141 44.891 45.100 -0.113 0.000 0.917 156 G HN 0.238 nan 8.290 nan 0.000 0.580 157 S N -0.622 115.003 115.700 -0.124 0.000 2.557 157 S HA 0.602 5.072 4.470 0.000 0.000 0.291 157 S C 0.750 175.265 174.600 -0.141 0.000 1.116 157 S CA 0.468 58.553 58.200 -0.191 0.000 0.992 157 S CB 0.912 63.959 63.200 -0.255 0.000 1.028 157 S HN 1.700 nan 8.310 nan 0.000 0.484 158 F N 3.659 123.545 119.950 -0.108 0.000 2.641 158 F HA 0.176 4.703 4.527 0.000 0.000 0.298 158 F C 1.464 177.196 175.800 -0.112 0.000 1.146 158 F CA 0.804 58.736 58.000 -0.113 0.000 1.464 158 F CB -0.600 38.320 39.000 -0.134 0.000 1.101 158 F HN 0.473 nan 8.300 nan 0.000 0.585 159 S N -1.597 113.934 115.700 -0.282 0.000 2.540 159 S HA 0.512 4.982 4.470 0.000 0.000 0.222 159 S C 1.706 176.234 174.600 -0.120 0.000 1.008 159 S CA 0.166 58.262 58.200 -0.174 0.000 0.939 159 S CB 0.029 63.028 63.200 -0.336 0.000 0.865 159 S HN 0.906 nan 8.310 nan 0.000 0.499 160 G N 0.442 109.166 108.800 -0.127 0.000 2.234 160 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 160 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 160 G C 0.522 175.362 174.900 -0.100 0.000 0.987 160 G CA 0.110 45.157 45.100 -0.089 0.000 0.625 160 G HN 1.185 nan 8.290 nan 0.000 0.532 161 G N -0.437 108.281 108.800 -0.136 0.000 3.107 161 G HA2 0.561 4.521 3.960 0.000 0.000 0.232 161 G HA3 0.561 4.521 3.960 0.000 0.000 0.232 161 G C 0.652 175.450 174.900 -0.169 0.000 1.339 161 G CA 0.769 45.797 45.100 -0.120 0.000 1.033 161 G HN 0.386 nan 8.290 nan 0.000 0.567 162 D N -1.207 119.110 120.400 -0.138 0.000 2.289 162 D HA -0.129 4.511 4.640 0.000 0.000 0.207 162 D C 1.831 177.998 176.300 -0.222 0.000 0.966 162 D CA 0.571 54.475 54.000 -0.161 0.000 0.868 162 D CB 0.000 40.738 40.800 -0.103 0.000 0.943 162 D HN 0.488 nan 8.370 nan 0.000 0.514 163 Q N 1.030 120.684 119.800 -0.242 0.000 2.096 163 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 163 Q C 2.240 177.909 176.000 -0.551 0.000 0.982 163 Q CA 2.264 57.866 55.803 -0.335 0.000 0.850 163 Q CB -0.399 28.184 28.738 -0.257 0.000 0.901 163 Q HN 0.388 nan 8.270 nan 0.000 0.422 164 G N 0.450 108.762 108.800 -0.812 0.000 2.421 164 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 164 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 164 G C 1.284 175.798 174.900 -0.642 0.000 1.143 164 G CA 0.649 44.883 45.100 -1.444 0.000 0.784 164 G HN 0.366 nan 8.290 nan 0.000 0.541 165 L N 0.512 121.479 121.223 -0.427 0.000 2.027 165 L HA 0.166 4.506 4.340 0.000 0.000 0.206 165 L C 2.626 179.412 176.870 -0.140 0.000 1.074 165 L CA 1.362 56.059 54.840 -0.239 0.000 0.745 165 L CB -0.436 41.482 42.059 -0.235 0.000 0.898 165 L HN 0.175 nan 8.230 nan 0.000 0.433 166 L N -0.522 120.620 121.223 -0.135 0.000 2.141 166 L HA -0.157 4.183 4.340 0.000 0.000 0.209 166 L C 2.261 179.270 176.870 0.233 0.000 1.094 166 L CA 0.965 55.868 54.840 0.105 0.000 0.763 166 L CB -0.716 41.415 42.059 0.119 0.000 0.908 166 L HN 0.408 nan 8.230 nan 0.000 0.437 167 N N -0.713 117.892 118.700 -0.158 0.000 2.300 167 N HA -0.097 4.643 4.740 0.000 0.000 0.179 167 N C 1.755 177.332 175.510 0.113 0.000 1.016 167 N CA 1.489 54.454 53.050 -0.143 0.000 0.876 167 N CB 0.124 38.414 38.487 -0.329 0.000 0.979 167 N HN 0.265 nan 8.380 nan 0.000 0.432 168 T N 0.585 115.195 114.554 0.093 0.000 2.812 168 T HA -0.060 4.290 4.350 0.000 0.000 0.264 168 T C 1.615 176.358 174.700 0.072 0.000 1.042 168 T CA 0.643 62.807 62.100 0.107 0.000 1.140 168 T CB -0.271 68.656 68.868 0.097 0.000 0.870 168 T HN 0.181 nan 8.240 nan 0.000 0.445 169 F N 0.768 120.644 119.950 -0.123 0.000 2.128 169 F HA 0.161 4.688 4.527 0.000 0.000 0.295 169 F C 0.357 175.963 175.800 -0.323 0.000 1.100 169 F CA 0.909 58.726 58.000 -0.306 0.000 1.260 169 F CB 0.011 38.687 39.000 -0.542 0.000 1.009 169 F HN 0.050 nan 8.300 nan 0.000 0.476 170 F N 2.556 122.617 119.950 0.184 0.000 2.509 170 F HA 0.171 4.698 4.527 0.000 0.000 0.344 170 F C 1.282 177.228 175.800 0.244 0.000 1.197 170 F CA -0.506 57.590 58.000 0.160 0.000 1.294 170 F CB -0.548 38.619 39.000 0.279 0.000 1.643 170 F HN 0.132 nan 8.300 nan 0.000 0.596 171 N N -0.518 118.302 118.700 0.200 0.000 2.515 171 N HA -0.127 4.613 4.740 0.000 0.000 0.185 171 N C 1.341 176.997 175.510 0.244 0.000 1.109 171 N CA 0.889 54.066 53.050 0.211 0.000 0.903 171 N CB 0.012 38.552 38.487 0.088 0.000 0.969 171 N HN 0.451 nan 8.380 nan 0.000 0.450 172 S N -1.156 114.693 115.700 0.249 0.000 2.575 172 S HA -0.013 4.457 4.470 0.000 0.000 0.215 172 S C 1.414 176.181 174.600 0.279 0.000 0.966 172 S CA -0.720 57.605 58.200 0.208 0.000 0.911 172 S CB -0.713 62.567 63.200 0.133 0.000 0.780 172 S HN 0.542 nan 8.310 nan 0.000 0.514 173 W N 2.878 124.313 121.300 0.226 0.000 2.304 173 W HA -0.237 4.423 4.660 0.000 0.000 0.315 173 W C 2.354 179.067 176.519 0.323 0.000 1.233 173 W CA 2.151 59.647 57.345 0.252 0.000 1.261 173 W CB -0.650 29.005 29.460 0.325 0.000 1.150 173 W HN 0.374 nan 8.180 nan 0.000 0.494 174 A N -0.729 122.298 122.820 0.344 0.000 1.933 174 A HA -0.184 4.136 4.320 0.000 0.000 0.218 174 A C 1.883 179.444 177.584 -0.038 0.000 1.175 174 A CA 2.623 54.724 52.037 0.108 0.000 0.628 174 A CB -1.375 17.809 19.000 0.306 0.000 0.814 174 A HN 0.434 nan 8.150 nan 0.000 0.444 175 T N -4.593 109.967 114.554 0.010 0.000 3.054 175 T HA 0.314 4.664 4.350 0.000 0.000 0.255 175 T C 0.190 174.856 174.700 -0.057 0.000 1.035 175 T CA 0.468 62.548 62.100 -0.033 0.000 0.941 175 T CB 0.123 68.999 68.868 0.014 0.000 1.026 175 T HN 0.140 nan 8.240 nan 0.000 0.533 176 T N 2.728 117.246 114.554 -0.059 0.000 2.928 176 T HA 0.502 4.852 4.350 0.000 0.000 0.296 176 T C -1.498 173.158 174.700 -0.072 0.000 1.000 176 T CA -0.455 61.617 62.100 -0.047 0.000 0.989 176 T CB 1.585 70.462 68.868 0.015 0.000 1.005 176 T HN 0.230 nan 8.240 nan 0.000 0.442 177 D N 1.645 121.996 120.400 -0.081 0.000 4.621 177 D HA -0.144 4.496 4.640 0.000 0.000 0.241 177 D C 0.497 176.724 176.300 -0.121 0.000 1.065 177 D CA 0.027 53.984 54.000 -0.072 0.000 1.247 177 D CB -0.371 40.420 40.800 -0.014 0.000 0.793 177 D HN 0.548 nan 8.370 nan 0.000 0.391 178 I N 3.721 124.192 120.570 -0.166 0.000 2.567 178 I HA -0.166 4.004 4.170 0.000 0.000 0.257 178 I C 2.255 178.327 176.117 -0.075 0.000 1.184 178 I CA 1.137 62.303 61.300 -0.224 0.000 1.451 178 I CB 0.020 37.900 38.000 -0.199 0.000 1.089 178 I HN 0.324 nan 8.210 nan 0.000 0.441 179 R N 0.612 121.093 120.500 -0.033 0.000 2.148 179 R HA -0.068 4.272 4.340 0.000 0.000 0.227 179 R C 1.864 178.189 176.300 0.043 0.000 1.103 179 R CA 0.916 57.018 56.100 0.003 0.000 0.983 179 R CB -0.423 29.874 30.300 -0.005 0.000 0.874 179 R HN 0.407 nan 8.270 nan 0.000 0.451 180 K N -0.376 120.067 120.400 0.072 0.000 2.487 180 K HA -0.026 4.294 4.320 0.000 0.000 0.192 180 K C -0.252 176.525 176.600 0.295 0.000 1.027 180 K CA 0.191 56.564 56.287 0.143 0.000 1.054 180 K CB 0.031 32.623 32.500 0.154 0.000 0.824 180 K HN 0.105 nan 8.250 nan 0.000 0.510 181 H N 0.831 119.939 119.070 0.062 0.000 2.787 181 H HA 0.194 4.750 4.556 0.000 0.000 0.275 181 H C -0.521 174.909 175.328 0.169 0.000 1.183 181 H CA -0.350 55.803 56.048 0.175 0.000 1.290 181 H CB 0.065 29.795 29.762 -0.052 0.000 1.438 181 H HN -0.044 nan 8.280 nan 0.000 0.487 182 L N 5.181 126.555 121.223 0.251 0.000 2.453 182 L HA 0.177 4.517 4.340 0.000 0.000 0.272 182 L C -1.796 175.214 176.870 0.234 0.000 1.182 182 L CA -1.865 53.050 54.840 0.124 0.000 0.858 182 L CB 0.317 42.397 42.059 0.035 0.000 1.120 182 L HN 0.388 nan 8.230 nan 0.000 0.474 183 P HA -0.094 nan 4.420 nan 0.000 0.265 183 P C 0.448 177.977 177.300 0.382 0.000 1.193 183 P CA 0.224 63.518 63.100 0.322 0.000 0.765 183 P CB 0.333 32.254 31.700 0.368 0.000 0.823 184 F N 4.495 124.542 119.950 0.163 0.000 2.225 184 F HA -0.229 4.298 4.527 0.000 0.000 0.302 184 F C 1.757 177.627 175.800 0.116 0.000 1.068 184 F CA 1.051 59.132 58.000 0.135 0.000 1.327 184 F CB -0.116 38.939 39.000 0.090 0.000 1.043 184 F HN 0.291 nan 8.300 nan 0.000 0.506 185 I N -2.590 118.019 120.570 0.066 0.000 2.916 185 I HA -0.243 3.927 4.170 0.000 0.000 0.267 185 I C 1.092 177.071 176.117 -0.229 0.000 1.263 185 I CA 1.171 62.398 61.300 -0.122 0.000 1.471 185 I CB -1.033 36.897 38.000 -0.117 0.000 1.089 185 I HN 0.077 nan 8.210 nan 0.000 0.468 186 Y N 1.352 121.601 120.300 -0.084 0.000 2.466 186 Y HA 0.209 4.759 4.550 0.000 0.000 0.272 186 Y C 0.683 176.516 175.900 -0.112 0.000 1.169 186 Y CA -0.018 58.037 58.100 -0.075 0.000 1.285 186 Y CB 0.214 38.662 38.460 -0.020 0.000 1.078 186 Y HN 0.329 nan 8.280 nan 0.000 0.523 187 N N 0.380 119.030 118.700 -0.083 0.000 2.926 187 N HA 0.035 4.776 4.740 0.000 0.000 0.201 187 N C -2.047 173.200 175.510 -0.438 0.000 1.419 187 N CA -0.154 52.819 53.050 -0.129 0.000 0.838 187 N CB -0.321 38.190 38.487 0.039 0.000 1.534 187 N HN 0.021 nan 8.380 nan 0.000 0.569 188 L N 1.813 122.718 121.223 -0.529 0.000 2.342 188 L HA 0.408 4.749 4.340 0.000 0.000 0.285 188 L C 0.424 177.028 176.870 -0.444 0.000 1.095 188 L CA 0.039 54.422 54.840 -0.762 0.000 0.843 188 L CB 0.517 42.286 42.059 -0.484 0.000 1.201 188 L HN 0.390 nan 8.230 nan 0.000 0.445 189 S N 2.377 117.876 115.700 -0.336 0.000 2.515 189 S HA 0.005 4.475 4.470 0.000 0.000 0.285 189 S C 1.535 176.079 174.600 -0.094 0.000 1.265 189 S CA 0.155 58.296 58.200 -0.098 0.000 1.079 189 S CB 0.403 63.660 63.200 0.095 0.000 0.877 189 S HN 0.853 nan 8.310 nan 0.000 0.493 190 S N 5.989 121.604 115.700 -0.141 0.000 2.440 190 S HA -0.107 4.363 4.470 0.000 0.000 0.238 190 S C 1.722 176.368 174.600 0.076 0.000 1.010 190 S CA 0.608 58.768 58.200 -0.066 0.000 0.972 190 S CB -0.456 62.706 63.200 -0.065 0.000 0.774 190 S HN 0.779 nan 8.310 nan 0.000 0.501 191 I N 2.203 122.800 120.570 0.045 0.000 2.353 191 I HA -0.050 4.120 4.170 0.000 0.000 0.248 191 I C 2.377 178.306 176.117 -0.314 0.000 1.119 191 I CA 0.938 62.178 61.300 -0.099 0.000 1.417 191 I CB -1.705 36.291 38.000 -0.008 0.000 1.078 191 I HN 0.319 nan 8.210 nan 0.000 0.421 192 S N 0.861 116.531 115.700 -0.051 0.000 2.447 192 S HA 0.010 4.480 4.470 0.000 0.000 0.233 192 S C 2.023 176.637 174.600 0.023 0.000 1.006 192 S CA 0.788 59.035 58.200 0.078 0.000 0.957 192 S CB -0.107 63.238 63.200 0.242 0.000 0.773 192 S HN 0.353 nan 8.310 nan 0.000 0.507 193 I N 0.636 121.111 120.570 -0.158 0.000 2.235 193 I HA -0.157 4.013 4.170 0.000 0.000 0.241 193 I C 2.395 178.279 176.117 -0.388 0.000 1.085 193 I CA 1.256 62.236 61.300 -0.533 0.000 1.378 193 I CB -0.432 37.198 38.000 -0.616 0.000 1.076 193 I HN 0.430 nan 8.210 nan 0.000 0.415 194 Y N -0.103 120.097 120.300 -0.165 0.000 2.337 194 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 194 Y C 2.366 178.256 175.900 -0.017 0.000 1.123 194 Y CA 0.714 58.775 58.100 -0.065 0.000 1.201 194 Y CB -0.984 37.473 38.460 -0.005 0.000 1.011 194 Y HN -0.074 nan 8.280 nan 0.000 0.545 195 S N -0.340 115.066 115.700 -0.489 0.000 2.326 195 S HA -0.074 4.396 4.470 0.000 0.000 0.211 195 S C 0.032 174.469 174.600 -0.271 0.000 1.031 195 S CA 0.661 58.637 58.200 -0.373 0.000 0.985 195 S CB -0.663 62.285 63.200 -0.421 0.000 0.961 195 S HN 0.424 nan 8.310 nan 0.000 0.436 196 Y N 2.538 122.787 120.300 -0.085 0.000 2.532 196 Y HA 0.204 4.754 4.550 0.000 0.000 0.337 196 Y C 0.942 176.898 175.900 0.093 0.000 1.274 196 Y CA -0.635 57.474 58.100 0.015 0.000 1.817 196 Y CB -0.410 38.069 38.460 0.032 0.000 1.769 196 Y HN 0.126 nan 8.280 nan 0.000 0.447 197 L N 4.116 125.410 121.223 0.118 0.000 2.012 197 L HA -0.098 4.242 4.340 0.000 0.000 0.210 197 L C -0.631 176.350 176.870 0.184 0.000 1.073 197 L CA 1.828 56.773 54.840 0.175 0.000 0.748 197 L CB -1.282 40.838 42.059 0.101 0.000 0.891 197 L HN 0.317 nan 8.230 nan 0.000 0.431 198 P HA -0.183 nan 4.420 nan 0.000 0.211 198 P C 1.576 178.902 177.300 0.043 0.000 1.179 198 P CA 2.159 65.297 63.100 0.064 0.000 0.910 198 P CB -0.208 31.530 31.700 0.063 0.000 0.785 199 A N -1.454 121.450 122.820 0.139 0.000 1.948 199 A HA -0.234 4.086 4.320 0.000 0.000 0.220 199 A C 2.158 179.851 177.584 0.182 0.000 1.177 199 A CA 1.675 53.817 52.037 0.174 0.000 0.636 199 A CB -1.843 17.335 19.000 0.297 0.000 0.815 199 A HN 0.170 nan 8.150 nan 0.000 0.449 200 F N 0.577 120.587 119.950 0.099 0.000 2.098 200 F HA -0.045 4.482 4.527 0.000 0.000 0.294 200 F C 2.054 177.849 175.800 -0.008 0.000 1.107 200 F CA 1.922 59.972 58.000 0.084 0.000 1.234 200 F CB -0.355 38.686 39.000 0.069 0.000 1.002 200 F HN 0.108 nan 8.300 nan 0.000 0.472 201 K N 0.104 120.393 120.400 -0.185 0.000 2.218 201 K HA -0.176 4.145 4.320 0.000 0.000 0.205 201 K C 2.141 178.533 176.600 -0.347 0.000 1.046 201 K CA 1.201 57.319 56.287 -0.281 0.000 0.933 201 K CB -0.424 32.022 32.500 -0.090 0.000 0.728 201 K HN 0.400 nan 8.250 nan 0.000 0.454 202 A N -0.075 122.489 122.820 -0.426 0.000 1.911 202 A HA 0.036 4.356 4.320 0.000 0.000 0.212 202 A C 1.494 178.659 177.584 -0.699 0.000 1.189 202 A CA 0.804 52.440 52.037 -0.669 0.000 0.639 202 A CB -0.080 18.293 19.000 -1.045 0.000 0.839 202 A HN 0.262 nan 8.150 nan 0.000 0.449 203 F N -1.434 118.466 119.950 -0.083 0.000 2.767 203 F HA 0.266 4.793 4.527 0.000 0.000 0.323 203 F C 2.201 177.942 175.800 -0.098 0.000 1.091 203 F CA 0.083 58.054 58.000 -0.049 0.000 1.192 203 F CB 0.092 39.115 39.000 0.039 0.000 1.056 203 F HN 0.226 nan 8.300 nan 0.000 0.571 204 G N 0.562 109.238 108.800 -0.207 0.000 2.535 204 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 204 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 204 G C 1.667 176.443 174.900 -0.207 0.000 1.122 204 G CA 0.914 45.750 45.100 -0.441 0.000 0.769 204 G HN 0.401 nan 8.290 nan 0.000 0.549 205 A N 0.454 123.170 122.820 -0.174 0.000 2.178 205 A HA 0.156 4.476 4.320 0.000 0.000 0.211 205 A C 1.879 179.487 177.584 0.040 0.000 1.157 205 A CA 0.815 52.836 52.037 -0.027 0.000 0.780 205 A CB -0.187 18.779 19.000 -0.057 0.000 0.828 205 A HN 0.445 nan 8.150 nan 0.000 0.476 206 N N 0.405 119.129 118.700 0.040 0.000 2.467 206 N HA 0.242 4.982 4.740 0.000 0.000 0.184 206 N C 0.631 176.129 175.510 -0.019 0.000 1.106 206 N CA 0.193 53.257 53.050 0.023 0.000 0.892 206 N CB -0.020 38.495 38.487 0.046 0.000 0.969 206 N HN 0.443 nan 8.380 nan 0.000 0.454 207 A N 1.330 124.165 122.820 0.025 0.000 2.598 207 A HA -0.091 4.230 4.320 0.000 0.000 0.239 207 A C 0.923 178.418 177.584 -0.148 0.000 1.032 207 A CA 0.654 52.659 52.037 -0.053 0.000 0.760 207 A CB 0.275 19.281 19.000 0.010 0.000 0.946 207 A HN 0.299 nan 8.150 nan 0.000 0.512 208 K N 0.918 121.157 120.400 -0.269 0.000 2.399 208 K HA 0.309 4.629 4.320 0.000 0.000 0.196 208 K C -0.751 175.695 176.600 -0.257 0.000 1.103 208 K CA 0.434 56.534 56.287 -0.311 0.000 0.986 208 K CB 0.825 33.011 32.500 -0.523 0.000 0.952 208 K HN 0.491 nan 8.250 nan 0.000 0.541 209 V N 1.785 121.544 119.914 -0.259 0.000 2.711 209 V HA 0.239 4.359 4.120 0.000 0.000 0.304 209 V C -0.794 175.109 176.094 -0.319 0.000 1.097 209 V CA -1.006 61.160 62.300 -0.223 0.000 0.906 209 V CB 2.155 33.896 31.823 -0.137 0.000 1.015 209 V HN -0.232 nan 8.190 nan 0.000 0.427 210 V N 3.464 123.145 119.914 -0.389 0.000 2.472 210 V HA 0.465 4.585 4.120 0.000 0.000 0.290 210 V C -0.345 175.467 176.094 -0.471 0.000 1.037 210 V CA -0.515 61.429 62.300 -0.594 0.000 0.908 210 V CB 1.613 32.867 31.823 -0.949 0.000 0.985 210 V HN 0.957 nan 8.190 nan 0.000 0.454 211 H N 4.072 122.816 119.070 -0.543 0.000 2.638 211 H HA 0.426 4.982 4.556 0.000 0.000 0.317 211 H C -1.011 174.096 175.328 -0.370 0.000 1.006 211 H CA -0.958 54.895 56.048 -0.325 0.000 1.222 211 H CB 0.807 30.481 29.762 -0.147 0.000 1.419 211 H HN 0.583 nan 8.280 nan 0.000 0.489 212 F N 6.762 126.847 119.950 0.225 0.000 2.661 212 F HA 0.062 4.589 4.527 0.000 0.000 0.356 212 F C 1.169 176.962 175.800 -0.012 0.000 1.244 212 F CA -0.235 57.784 58.000 0.033 0.000 1.290 212 F CB 0.059 38.995 39.000 -0.107 0.000 1.677 212 F HN 0.560 nan 8.300 nan 0.000 0.649 213 L N 1.102 122.300 121.223 -0.042 0.000 2.131 213 L HA -0.090 4.251 4.340 0.000 0.000 0.210 213 L C 2.222 179.096 176.870 0.007 0.000 1.092 213 L CA 0.710 55.474 54.840 -0.128 0.000 0.759 213 L CB -0.742 41.180 42.059 -0.228 0.000 0.903 213 L HN 0.635 nan 8.230 nan 0.000 0.435 214 G N -0.911 107.927 108.800 0.062 0.000 2.597 214 G HA2 -0.173 3.787 3.960 0.000 0.000 0.283 214 G HA3 -0.173 3.787 3.960 0.000 0.000 0.283 214 G C 0.569 175.488 174.900 0.031 0.000 1.319 214 G CA -0.089 45.052 45.100 0.068 0.000 1.054 214 G HN 0.143 nan 8.290 nan 0.000 0.583 215 Q N -1.310 118.500 119.800 0.017 0.000 2.172 215 Q HA 0.050 4.390 4.340 0.000 0.000 0.200 215 Q C 1.435 177.392 176.000 -0.072 0.000 0.964 215 Q CA 1.093 56.892 55.803 -0.007 0.000 0.855 215 Q CB 0.018 28.750 28.738 -0.011 0.000 0.918 215 Q HN 0.482 nan 8.270 nan 0.000 0.444 216 T N 1.976 116.474 114.554 -0.094 0.000 2.739 216 T HA 0.220 4.570 4.350 0.000 0.000 0.298 216 T C -0.187 174.377 174.700 -0.227 0.000 0.929 216 T CA -0.582 61.401 62.100 -0.195 0.000 1.014 216 T CB 0.662 69.398 68.868 -0.220 0.000 0.914 216 T HN -0.095 nan 8.240 nan 0.000 0.509 217 K N 3.822 123.903 120.400 -0.531 0.000 2.102 217 K HA 0.270 4.590 4.320 0.000 0.000 0.244 217 K C -1.758 174.261 176.600 -0.969 0.000 1.021 217 K CA -2.630 53.059 56.287 -0.997 0.000 0.913 217 K CB 0.395 31.701 32.500 -1.990 0.000 1.062 217 K HN 0.088 nan 8.250 nan 0.000 0.485 218 P HA -0.120 nan 4.420 nan 0.000 0.217 218 P C 0.743 177.592 177.300 -0.751 0.000 1.150 218 P CA 1.328 63.662 63.100 -1.277 0.000 0.832 218 P CB -0.079 30.011 31.700 -2.683 0.000 0.787 219 W N -1.553 119.253 121.300 -0.823 0.000 2.961 219 W HA 0.143 4.803 4.660 0.000 0.000 0.240 219 W C 0.754 177.237 176.519 -0.060 0.000 1.305 219 W CA 0.108 57.205 57.345 -0.414 0.000 1.465 219 W CB -1.787 27.408 29.460 -0.442 0.000 1.135 219 W HN -0.150 nan 8.180 nan 0.000 0.688 220 N N -0.303 118.273 118.700 -0.206 0.000 2.280 220 N HA 0.034 4.774 4.740 0.000 0.000 0.192 220 N C -0.892 174.491 175.510 -0.211 0.000 1.109 220 N CA 0.085 53.027 53.050 -0.179 0.000 0.855 220 N CB -0.241 38.026 38.487 -0.367 0.000 0.974 220 N HN 0.173 nan 8.380 nan 0.000 0.482 221 Y N 0.036 120.343 120.300 0.011 0.000 2.488 221 Y HA 0.356 4.906 4.550 0.000 0.000 0.325 221 Y C 0.796 176.649 175.900 -0.079 0.000 1.204 221 Y CA -0.495 57.586 58.100 -0.031 0.000 1.229 221 Y CB 1.133 39.560 38.460 -0.055 0.000 1.274 221 Y HN -0.303 nan 8.280 nan 0.000 0.493 222 T N 1.753 116.296 114.554 -0.018 0.000 2.771 222 T HA 0.219 4.569 4.350 0.000 0.000 0.281 222 T C -1.698 172.821 174.700 -0.302 0.000 0.982 222 T CA -0.440 61.569 62.100 -0.153 0.000 0.978 222 T CB 0.035 68.860 68.868 -0.072 0.000 0.930 222 T HN 0.392 nan 8.240 nan 0.000 0.447 223 Y N 3.508 123.367 120.300 -0.735 0.000 2.334 223 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 223 Y C -0.171 175.544 175.900 -0.308 0.000 0.960 223 Y CA -1.443 56.239 58.100 -0.697 0.000 1.164 223 Y CB 0.772 38.461 38.460 -1.285 0.000 1.155 223 Y HN 0.507 nan 8.280 nan 0.000 0.478 224 D N 4.060 124.155 120.400 -0.509 0.000 2.343 224 D HA 0.007 4.647 4.640 0.000 0.000 0.255 224 D C 1.045 176.935 176.300 -0.684 0.000 1.187 224 D CA 0.469 54.214 54.000 -0.425 0.000 0.875 224 D CB 1.517 42.148 40.800 -0.282 0.000 1.136 224 D HN 0.827 nan 8.370 nan 0.000 0.469 225 T N 1.616 115.930 114.554 -0.400 0.000 2.951 225 T HA -0.149 4.201 4.350 0.000 0.000 0.268 225 T C 1.712 176.300 174.700 -0.187 0.000 1.073 225 T CA 0.863 62.801 62.100 -0.271 0.000 1.134 225 T CB 0.159 69.007 68.868 -0.034 0.000 0.884 225 T HN 0.439 nan 8.240 nan 0.000 0.479 226 K N 1.576 121.881 120.400 -0.158 0.000 2.001 226 K HA -0.116 4.204 4.320 0.000 0.000 0.208 226 K C 2.490 179.025 176.600 -0.109 0.000 1.048 226 K CA 1.833 58.059 56.287 -0.101 0.000 0.932 226 K CB -0.526 31.927 32.500 -0.078 0.000 0.715 226 K HN 0.509 nan 8.250 nan 0.000 0.437 227 T N -1.236 113.227 114.554 -0.151 0.000 3.085 227 T HA 0.077 4.427 4.350 0.000 0.000 0.263 227 T C 0.151 174.766 174.700 -0.143 0.000 1.127 227 T CA 0.238 62.262 62.100 -0.127 0.000 1.103 227 T CB -0.247 68.547 68.868 -0.123 0.000 0.921 227 T HN 0.302 nan 8.240 nan 0.000 0.510 228 K N 1.456 121.700 120.400 -0.260 0.000 3.257 228 K HA -0.146 4.174 4.320 0.000 0.000 0.270 228 K C -0.352 176.213 176.600 -0.059 0.000 0.984 228 K CA 0.606 56.768 56.287 -0.209 0.000 0.739 228 K CB -2.201 30.336 32.500 0.061 0.000 1.351 228 K HN 0.816 nan 8.250 nan 0.000 0.463 229 S N -2.146 113.384 115.700 -0.283 0.000 2.537 229 S HA 0.563 5.033 4.470 0.000 0.000 0.271 229 S C -0.042 174.533 174.600 -0.043 0.000 1.148 229 S CA -0.667 57.537 58.200 0.007 0.000 0.868 229 S CB 1.843 65.030 63.200 -0.022 0.000 1.115 229 S HN 0.409 nan 8.310 nan 0.000 0.461 230 V N 0.409 120.370 119.914 0.077 0.000 2.963 230 V HA 0.541 4.661 4.120 0.000 0.000 0.306 230 V C 0.688 176.758 176.094 -0.040 0.000 1.077 230 V CA -0.736 61.549 62.300 -0.024 0.000 1.124 230 V CB 0.362 32.129 31.823 -0.094 0.000 0.987 230 V HN 1.076 nan 8.190 nan 0.000 0.487 231 R N 2.139 122.619 120.500 -0.033 0.000 2.349 231 R HA 0.650 4.990 4.340 0.000 0.000 0.299 231 R C -0.160 176.152 176.300 0.021 0.000 1.027 231 R CA 0.612 56.698 56.100 -0.023 0.000 0.958 231 R CB 1.434 31.707 30.300 -0.044 0.000 1.047 231 R HN 1.268 nan 8.270 nan 0.000 0.468 240 T N -3.649 110.926 114.554 0.035 0.000 2.980 240 T HA 0.308 4.658 4.350 0.000 0.000 0.252 240 T C 0.181 174.955 174.700 0.124 0.000 0.962 240 T CA 0.382 62.533 62.100 0.085 0.000 0.932 240 T CB 0.107 69.054 68.868 0.132 0.000 1.188 240 T HN 0.379 nan 8.240 nan 0.000 0.500 241 H N 2.223 121.297 119.070 0.007 0.000 2.538 241 H HA 0.409 4.965 4.556 0.000 0.000 0.239 241 H C -2.250 173.054 175.328 -0.039 0.000 1.401 241 H CA -1.243 54.791 56.048 -0.025 0.000 1.499 241 H CB 1.692 31.423 29.762 -0.052 0.000 1.624 241 H HN 0.030 nan 8.280 nan 0.000 0.524 242 P HA -0.044 nan 4.420 nan 0.000 0.245 242 P C 0.812 178.088 177.300 -0.040 0.000 1.206 242 P CA 0.342 63.411 63.100 -0.052 0.000 0.781 242 P CB 0.585 32.246 31.700 -0.066 0.000 0.994 243 Q N -0.484 119.188 119.800 -0.213 0.000 2.217 243 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 243 Q C 1.820 177.850 176.000 0.049 0.000 0.988 243 Q CA 1.493 57.187 55.803 -0.183 0.000 0.878 243 Q CB -0.731 27.737 28.738 -0.450 0.000 0.909 243 Q HN 0.385 nan 8.270 nan 0.000 0.424 244 F N -0.120 119.970 119.950 0.233 0.000 2.293 244 F HA -0.065 4.462 4.527 0.000 0.000 0.297 244 F C 1.983 178.018 175.800 0.391 0.000 1.089 244 F CA 0.153 58.347 58.000 0.323 0.000 1.377 244 F CB 0.101 39.288 39.000 0.312 0.000 1.051 244 F HN 0.005 nan 8.300 nan 0.000 0.511 245 L N -0.001 121.475 121.223 0.420 0.000 2.093 245 L HA -0.206 4.134 4.340 0.000 0.000 0.208 245 L C 1.892 178.952 176.870 0.316 0.000 1.085 245 L CA 0.883 55.837 54.840 0.190 0.000 0.755 245 L CB -0.559 41.418 42.059 -0.137 0.000 0.904 245 L HN 0.117 nan 8.230 nan 0.000 0.435 246 N N -0.550 118.309 118.700 0.266 0.000 2.381 246 N HA -0.118 4.622 4.740 0.000 0.000 0.182 246 N C 1.733 177.415 175.510 0.287 0.000 1.025 246 N CA 0.940 54.165 53.050 0.291 0.000 0.888 246 N CB -0.177 38.454 38.487 0.241 0.000 0.965 246 N HN 0.146 nan 8.380 nan 0.000 0.438 247 V N -0.796 119.307 119.914 0.315 0.000 2.535 247 V HA -0.106 4.014 4.120 0.000 0.000 0.246 247 V C 1.937 178.181 176.094 0.250 0.000 1.045 247 V CA 0.759 63.226 62.300 0.278 0.000 1.058 247 V CB -0.505 31.516 31.823 0.331 0.000 0.689 247 V HN 0.358 nan 8.190 nan 0.000 0.461 248 W N -0.120 121.250 121.300 0.116 0.000 2.355 248 W HA -0.200 4.460 4.660 0.000 0.000 0.309 248 W C 2.151 178.591 176.519 -0.131 0.000 1.206 248 W CA 1.551 58.884 57.345 -0.020 0.000 1.284 248 W CB -0.283 29.080 29.460 -0.162 0.000 1.145 248 W HN 0.269 nan 8.180 nan 0.000 0.502 249 W N 0.548 121.939 121.300 0.153 0.000 2.402 249 W HA -0.131 4.529 4.660 0.000 0.000 0.286 249 W C 2.283 178.613 176.519 -0.316 0.000 1.221 249 W CA 1.710 58.916 57.345 -0.231 0.000 1.257 249 W CB -0.822 28.051 29.460 -0.979 0.000 1.120 249 W HN -0.084 nan 8.180 nan 0.000 0.551 250 D N 0.336 120.763 120.400 0.045 0.000 2.097 250 D HA -0.194 4.446 4.640 0.000 0.000 0.195 250 D C 1.908 178.226 176.300 0.030 0.000 0.989 250 D CA 1.727 55.798 54.000 0.119 0.000 0.827 250 D CB -0.329 40.562 40.800 0.153 0.000 0.966 250 D HN 0.090 nan 8.370 nan 0.000 0.456 251 I N -0.391 120.148 120.570 -0.052 0.000 2.179 251 I HA -0.200 3.970 4.170 0.000 0.000 0.242 251 I C 2.131 178.131 176.117 -0.195 0.000 1.088 251 I CA 0.712 61.928 61.300 -0.140 0.000 1.357 251 I CB -0.389 37.484 38.000 -0.212 0.000 1.051 251 I HN 0.048 nan 8.210 nan 0.000 0.409 252 F N 1.758 121.419 119.950 -0.482 0.000 2.075 252 F HA -0.242 4.286 4.527 0.000 0.000 0.297 252 F C 2.612 178.292 175.800 -0.201 0.000 1.113 252 F CA 2.120 59.813 58.000 -0.512 0.000 1.218 252 F CB -0.642 37.823 39.000 -0.892 0.000 0.984 252 F HN -0.077 nan 8.300 nan 0.000 0.472 253 T N -0.588 113.965 114.554 -0.001 0.000 2.708 253 T HA -0.160 4.190 4.350 0.000 0.000 0.266 253 T C 1.881 176.557 174.700 -0.040 0.000 1.037 253 T CA 2.055 64.188 62.100 0.055 0.000 1.146 253 T CB -0.563 68.508 68.868 0.339 0.000 0.865 253 T HN 0.304 nan 8.240 nan 0.000 0.435 254 T N 1.426 115.964 114.554 -0.027 0.000 2.698 254 T HA -0.020 4.330 4.350 0.000 0.000 0.260 254 T C 2.319 176.958 174.700 -0.101 0.000 1.044 254 T CA 1.402 63.477 62.100 -0.042 0.000 1.149 254 T CB -0.224 68.633 68.868 -0.017 0.000 0.864 254 T HN 0.284 nan 8.240 nan 0.000 0.419 255 S N 0.130 115.745 115.700 -0.142 0.000 2.497 255 S HA 0.145 4.615 4.470 0.000 0.000 0.221 255 S C 2.139 176.621 174.600 -0.198 0.000 1.037 255 S CA 0.023 58.131 58.200 -0.154 0.000 0.920 255 S CB 0.203 63.319 63.200 -0.140 0.000 0.800 255 S HN 0.213 nan 8.310 nan 0.000 0.505 256 V N 1.160 120.891 119.914 -0.304 0.000 2.500 256 V HA 0.014 4.134 4.120 0.000 0.000 0.243 256 V C 2.245 178.070 176.094 -0.447 0.000 1.039 256 V CA 0.829 62.909 62.300 -0.365 0.000 1.053 256 V CB -0.594 30.983 31.823 -0.410 0.000 0.695 256 V HN 0.277 nan 8.190 nan 0.000 0.463 257 V N 1.215 120.752 119.914 -0.629 0.000 2.255 257 V HA -0.141 3.979 4.120 0.000 0.000 0.247 257 V C 0.171 176.135 176.094 -0.216 0.000 1.051 257 V CA 2.644 64.668 62.300 -0.458 0.000 1.018 257 V CB -1.897 29.694 31.823 -0.386 0.000 0.641 257 V HN 0.511 nan 8.190 nan 0.000 0.445 258 P HA -0.133 nan 4.420 nan 0.000 0.218 258 P C 1.903 179.125 177.300 -0.130 0.000 1.149 258 P CA 1.121 64.147 63.100 -0.123 0.000 0.817 258 P CB -0.084 31.554 31.700 -0.104 0.000 0.785 259 L N -0.696 120.452 121.223 -0.124 0.000 2.083 259 L HA -0.077 4.263 4.340 0.000 0.000 0.209 259 L C 2.204 179.046 176.870 -0.047 0.000 1.083 259 L CA 1.668 56.454 54.840 -0.089 0.000 0.752 259 L CB -1.313 40.721 42.059 -0.043 0.000 0.899 259 L HN -0.148 nan 8.230 nan 0.000 0.433 260 L N -1.269 119.963 121.223 0.015 0.000 2.395 260 L HA -0.093 4.248 4.340 0.000 0.000 0.218 260 L C 2.219 179.143 176.870 0.090 0.000 1.130 260 L CA 0.272 55.229 54.840 0.195 0.000 0.826 260 L CB -0.298 41.831 42.059 0.117 0.000 0.941 260 L HN 0.312 nan 8.230 nan 0.000 0.451 261 Q N 0.182 119.936 119.800 -0.077 0.000 2.369 261 Q HA -0.138 4.203 4.340 0.000 0.000 0.206 261 Q C 1.694 177.573 176.000 -0.201 0.000 0.963 261 Q CA 0.970 56.717 55.803 -0.095 0.000 0.894 261 Q CB 0.060 28.747 28.738 -0.086 0.000 0.965 261 Q HN 0.478 nan 8.270 nan 0.000 0.475 262 Q N -0.818 118.708 119.800 -0.456 0.000 2.431 262 Q HA 0.085 4.425 4.340 0.000 0.000 0.210 262 Q C -0.628 174.914 176.000 -0.763 0.000 0.958 262 Q CA 0.165 55.593 55.803 -0.625 0.000 0.957 262 Q CB 0.236 28.510 28.738 -0.774 0.000 1.007 262 Q HN 0.225 nan 8.270 nan 0.000 0.511 263 F N 0.000 119.942 119.950 -0.013 0.000 2.286 263 F HA 0.000 4.527 4.527 0.000 0.000 0.279 263 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 263 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 263 F HN 0.000 nan 8.300 nan 0.000 0.574