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 3nig_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXXXXS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.060 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 4.431 124.218 119.914 -0.211 0.000 2.485 2 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 2 V C 0.195 176.101 176.094 -0.313 0.000 1.022 2 V CA 0.729 62.808 62.300 -0.369 0.000 1.067 2 V CB 0.897 32.111 31.823 -1.016 0.000 0.967 2 V HN 0.612 nan 8.190 nan 0.000 0.479 3 Q N 4.817 124.598 119.800 -0.032 0.000 2.340 3 Q HA 0.575 4.915 4.340 -0.000 0.000 0.276 3 Q C -1.981 174.081 176.000 0.102 0.000 1.048 3 Q CA -0.823 54.975 55.803 -0.007 0.000 0.832 3 Q CB 2.161 30.901 28.738 0.003 0.000 1.373 3 Q HN 0.691 nan 8.270 nan 0.000 0.409 4 L N 3.421 124.687 121.223 0.072 0.000 2.280 4 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 4 L C -0.699 176.195 176.870 0.039 0.000 1.023 4 L CA -0.452 54.428 54.840 0.066 0.000 0.819 4 L CB 1.728 43.815 42.059 0.046 0.000 1.212 4 L HN 0.609 nan 8.230 nan 0.000 0.420 5 Q N 3.842 123.649 119.800 0.011 0.000 2.431 5 Q HA 0.336 4.676 4.340 -0.000 0.000 0.249 5 Q C -0.873 175.132 176.000 0.009 0.000 1.025 5 Q CA -0.354 55.456 55.803 0.012 0.000 0.835 5 Q CB 1.825 30.562 28.738 -0.001 0.000 1.207 5 Q HN 0.537 nan 8.270 nan 0.000 0.490 6 Q N 0.507 120.329 119.800 0.036 0.000 2.249 6 Q HA 0.379 4.719 4.340 -0.000 0.000 0.226 6 Q C 0.251 176.288 176.000 0.062 0.000 0.983 6 Q CA -0.559 55.283 55.803 0.066 0.000 0.930 6 Q CB 1.063 29.864 28.738 0.104 0.000 1.193 6 Q HN 0.658 nan 8.270 nan 0.000 0.508 7 S N -0.524 115.225 115.700 0.082 0.000 2.626 7 S HA 0.443 4.913 4.470 -0.000 0.000 0.257 7 S C 0.436 175.065 174.600 0.049 0.000 1.288 7 S CA -0.532 57.703 58.200 0.059 0.000 0.980 7 S CB 0.390 63.629 63.200 0.064 0.000 0.975 7 S HN 0.685 nan 8.310 nan 0.000 0.577 8 G N -0.700 108.121 108.800 0.034 0.000 2.528 8 G HA2 0.563 4.523 3.960 -0.000 0.000 0.289 8 G HA3 0.563 4.523 3.960 -0.000 0.000 0.289 8 G C 0.161 175.075 174.900 0.024 0.000 1.192 8 G CA -0.620 44.494 45.100 0.024 0.000 0.921 8 G HN 1.169 nan 8.290 nan 0.000 0.512 9 A N 0.018 122.848 122.820 0.016 0.000 2.547 9 A HA 0.432 4.752 4.320 -0.000 0.000 0.233 9 A C 0.340 177.935 177.584 0.018 0.000 1.067 9 A CA 0.403 52.451 52.037 0.018 0.000 0.763 9 A CB 0.162 19.163 19.000 0.002 0.000 1.007 9 A HN 0.569 nan 8.150 nan 0.000 0.506 10 E N 0.088 120.306 120.200 0.030 0.000 2.317 10 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 10 E C -1.758 174.870 176.600 0.046 0.000 0.885 10 E CA -0.660 55.758 56.400 0.030 0.000 0.760 10 E CB 1.871 31.585 29.700 0.024 0.000 1.227 10 E HN 0.403 nan 8.360 nan 0.000 0.434 11 L N 1.609 122.863 121.223 0.052 0.000 2.376 11 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 11 L C -0.492 176.435 176.870 0.095 0.000 0.987 11 L CA -0.883 54.013 54.840 0.093 0.000 0.828 11 L CB 1.749 43.868 42.059 0.101 0.000 1.249 11 L HN 0.331 nan 8.230 nan 0.000 0.409 12 V N -0.331 119.643 119.914 0.100 0.000 2.876 12 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 12 V C -0.332 175.806 176.094 0.073 0.000 1.085 12 V CA -1.127 61.215 62.300 0.071 0.000 0.945 12 V CB 1.864 33.711 31.823 0.039 0.000 1.017 12 V HN 0.595 nan 8.190 nan 0.000 0.428 13 K N 2.215 122.645 120.400 0.049 0.000 2.202 13 K HA 0.441 4.761 4.320 -0.000 0.000 0.264 13 K C -2.615 173.998 176.600 0.021 0.000 1.010 13 K CA -1.522 54.784 56.287 0.031 0.000 0.940 13 K CB 0.598 33.108 32.500 0.016 0.000 0.983 13 K HN 0.504 nan 8.250 nan 0.000 0.475 14 P HA -0.022 nan 4.420 nan 0.000 0.267 14 P C 0.469 177.770 177.300 0.002 0.000 1.209 14 P CA 0.709 63.814 63.100 0.008 0.000 0.763 14 P CB 0.490 32.190 31.700 -0.000 0.000 0.816 15 G N 1.693 110.494 108.800 0.002 0.000 2.218 15 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.216 15 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.216 15 G C 0.472 175.366 174.900 -0.009 0.000 0.994 15 G CA 0.042 45.139 45.100 -0.005 0.000 0.637 15 G HN 0.812 nan 8.290 nan 0.000 0.505 16 A N -0.191 122.625 122.820 -0.007 0.000 2.336 16 A HA 0.897 5.217 4.320 -0.000 0.000 0.278 16 A C 0.636 178.207 177.584 -0.023 0.000 1.371 16 A CA 0.821 52.850 52.037 -0.013 0.000 0.842 16 A CB 0.658 19.655 19.000 -0.006 0.000 1.363 16 A HN 1.140 nan 8.150 nan 0.000 0.517 17 S N -2.321 113.360 115.700 -0.032 0.000 2.570 17 S HA 0.623 5.093 4.470 -0.000 0.000 0.286 17 S C -1.125 173.440 174.600 -0.058 0.000 1.099 17 S CA -0.416 57.753 58.200 -0.051 0.000 0.913 17 S CB 1.657 64.821 63.200 -0.059 0.000 1.085 17 S HN 1.254 nan 8.310 nan 0.000 0.480 18 V N 1.825 121.688 119.914 -0.084 0.000 3.007 18 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 18 V C -1.624 174.391 176.094 -0.131 0.000 1.120 18 V CA -0.732 61.513 62.300 -0.091 0.000 0.980 18 V CB 2.145 33.917 31.823 -0.085 0.000 1.033 18 V HN 0.843 nan 8.190 nan 0.000 0.429 19 K N 5.368 125.703 120.400 -0.108 0.000 2.604 19 K HA 0.572 4.892 4.320 -0.000 0.000 0.247 19 K C -1.408 175.152 176.600 -0.067 0.000 0.956 19 K CA -0.566 55.655 56.287 -0.109 0.000 0.896 19 K CB 1.166 33.619 32.500 -0.079 0.000 1.131 19 K HN 0.715 nan 8.250 nan 0.000 0.440 20 L N 1.806 122.930 121.223 -0.164 0.000 2.375 20 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 20 L C 0.384 177.284 176.870 0.050 0.000 1.107 20 L CA -0.570 54.210 54.840 -0.099 0.000 0.806 20 L CB 1.629 43.541 42.059 -0.244 0.000 1.146 20 L HN 0.522 nan 8.230 nan 0.000 0.447 21 S N 0.931 116.721 115.700 0.150 0.000 2.537 21 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 21 S C -1.067 173.636 174.600 0.172 0.000 1.092 21 S CA -0.534 57.728 58.200 0.103 0.000 1.048 21 S CB 1.524 64.758 63.200 0.057 0.000 1.053 21 S HN 0.716 nan 8.310 nan 0.000 0.501 22 c N 4.304 122.922 118.600 0.030 0.000 2.571 22 c HA 0.704 5.274 4.570 -0.000 0.000 0.343 22 c C -0.477 173.526 174.090 -0.146 0.000 1.082 22 c CA -0.220 56.082 56.329 -0.044 0.000 1.339 22 c CB -0.278 42.119 42.510 -0.189 0.000 1.893 22 c HN 0.892 nan 8.230 nan 0.000 0.445 23 T N 4.955 119.438 114.554 -0.119 0.000 2.771 23 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 23 T C 0.281 174.884 174.700 -0.162 0.000 0.982 23 T CA -0.112 61.898 62.100 -0.151 0.000 0.978 23 T CB 1.476 70.276 68.868 -0.113 0.000 0.930 23 T HN 1.032 nan 8.240 nan 0.000 0.447 24 A N 2.633 125.283 122.820 -0.283 0.000 2.401 24 A HA 0.588 4.908 4.320 -0.000 0.000 0.259 24 A C 0.503 177.839 177.584 -0.414 0.000 1.103 24 A CA -0.437 51.289 52.037 -0.520 0.000 0.789 24 A CB 0.308 18.623 19.000 -1.141 0.000 1.035 24 A HN 0.693 nan 8.150 nan 0.000 0.491 25 S N 1.666 117.227 115.700 -0.231 0.000 2.774 25 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 25 S C 0.532 175.165 174.600 0.055 0.000 1.143 25 S CA 0.549 58.697 58.200 -0.087 0.000 1.090 25 S CB 0.091 63.279 63.200 -0.020 0.000 1.019 25 S HN 2.500 nan 8.310 nan 0.000 0.482 26 G N 3.332 112.139 108.800 0.011 0.000 2.184 26 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.206 26 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.206 26 G C -0.244 174.787 174.900 0.218 0.000 0.995 26 G CA 0.308 45.471 45.100 0.104 0.000 0.651 26 G HN 1.631 nan 8.290 nan 0.000 0.511 27 F N -1.103 118.801 119.950 -0.076 0.000 2.817 27 F HA 0.701 5.228 4.527 -0.000 0.000 0.317 27 F C -0.880 174.882 175.800 -0.063 0.000 1.168 27 F CA -2.181 55.778 58.000 -0.069 0.000 0.911 27 F CB 0.319 39.267 39.000 -0.087 0.000 1.337 27 F HN -0.050 nan 8.300 nan 0.000 0.464 28 N N 1.215 119.869 118.700 -0.077 0.000 2.438 28 N HA 0.394 5.134 4.740 -0.000 0.000 0.282 28 N C 0.652 176.058 175.510 -0.173 0.000 1.037 28 N CA -0.661 52.278 53.050 -0.185 0.000 0.942 28 N CB 1.919 40.373 38.487 -0.056 0.000 1.136 28 N HN 0.716 nan 8.380 nan 0.000 0.481 29 I N 2.753 123.149 120.570 -0.290 0.000 2.399 29 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 29 I C 2.049 178.145 176.117 -0.035 0.000 1.146 29 I CA 1.579 62.782 61.300 -0.163 0.000 1.412 29 I CB -0.024 37.874 38.000 -0.170 0.000 1.076 29 I HN 0.554 nan 8.210 nan 0.000 0.432 30 K N 0.066 120.443 120.400 -0.039 0.000 2.283 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 30 K C 1.503 178.085 176.600 -0.031 0.000 1.048 30 K CA 1.245 57.515 56.287 -0.027 0.000 0.948 30 K CB -0.027 32.457 32.500 -0.026 0.000 0.742 30 K HN 0.311 nan 8.250 nan 0.000 0.458 31 D N 0.419 120.825 120.400 0.009 0.000 2.123 31 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 31 D C 0.989 177.204 176.300 -0.141 0.000 0.992 31 D CA 1.476 55.466 54.000 -0.015 0.000 0.833 31 D CB 0.060 40.909 40.800 0.082 0.000 0.954 31 D HN 0.434 nan 8.370 nan 0.000 0.455 32 T N -3.983 110.491 114.554 -0.133 0.000 2.812 32 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 32 T C -0.296 174.293 174.700 -0.185 0.000 1.159 32 T CA -0.967 60.965 62.100 -0.279 0.000 1.008 32 T CB 0.631 69.374 68.868 -0.209 0.000 1.289 32 T HN -0.016 nan 8.240 nan 0.000 0.514 33 Y N -0.088 120.102 120.300 -0.183 0.000 2.652 33 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 33 Y C 0.430 176.247 175.900 -0.138 0.000 1.254 33 Y CA -0.422 57.575 58.100 -0.173 0.000 1.480 33 Y CB 0.555 38.899 38.460 -0.194 0.000 1.345 33 Y HN 0.376 nan 8.280 nan 0.000 0.617 34 V N 3.683 123.587 119.914 -0.016 0.000 2.483 34 V HA 0.245 4.365 4.120 -0.000 0.000 0.297 34 V C -0.344 175.608 176.094 -0.235 0.000 1.027 34 V CA -0.953 61.291 62.300 -0.094 0.000 0.855 34 V CB 1.191 32.951 31.823 -0.104 0.000 0.995 34 V HN 0.739 nan 8.190 nan 0.000 0.424 35 H N 2.173 121.130 119.070 -0.188 0.000 2.567 35 H HA 0.452 5.008 4.556 -0.000 0.000 0.345 35 H C -1.453 173.663 175.328 -0.353 0.000 1.169 35 H CA -0.548 55.412 56.048 -0.147 0.000 1.227 35 H CB 2.151 31.933 29.762 0.032 0.000 1.607 35 H HN 0.572 nan 8.280 nan 0.000 0.534 36 W N 0.789 122.035 121.300 -0.090 0.000 2.702 36 W HA 0.461 5.121 4.660 -0.000 0.000 0.331 36 W C -0.954 175.523 176.519 -0.072 0.000 1.049 36 W CA -0.497 56.802 57.345 -0.077 0.000 1.230 36 W CB 1.755 31.143 29.460 -0.120 0.000 1.408 36 W HN 0.158 nan 8.180 nan 0.000 0.492 37 V N 3.256 123.365 119.914 0.325 0.000 2.638 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 37 V C -0.444 175.878 176.094 0.379 0.000 1.052 37 V CA -1.537 60.954 62.300 0.318 0.000 0.885 37 V CB 1.753 33.796 31.823 0.367 0.000 0.999 37 V HN 0.420 nan 8.190 nan 0.000 0.424 38 K N 3.729 124.265 120.400 0.226 0.000 2.159 38 K HA 0.608 4.928 4.320 -0.000 0.000 0.266 38 K C -0.773 175.885 176.600 0.097 0.000 0.975 38 K CA -0.509 55.789 56.287 0.018 0.000 0.865 38 K CB 1.574 34.069 32.500 -0.009 0.000 1.087 38 K HN 0.789 nan 8.250 nan 0.000 0.446 39 Q N 4.188 124.005 119.800 0.028 0.000 2.321 39 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 39 Q C -1.387 174.632 176.000 0.031 0.000 1.032 39 Q CA -0.780 55.089 55.803 0.109 0.000 0.784 39 Q CB 1.550 30.443 28.738 0.259 0.000 1.264 39 Q HN 0.600 nan 8.270 nan 0.000 0.448 40 R N 3.314 123.844 120.500 0.051 0.000 2.807 40 R HA 0.367 4.707 4.340 -0.000 0.000 0.276 40 R C -1.975 174.357 176.300 0.053 0.000 0.979 40 R CA -1.949 54.177 56.100 0.043 0.000 0.928 40 R CB 1.512 31.838 30.300 0.044 0.000 1.191 40 R HN 0.460 nan 8.270 nan 0.000 0.471 41 P HA -0.178 nan 4.420 nan 0.000 0.216 41 P C 0.709 178.035 177.300 0.044 0.000 1.153 41 P CA 1.181 64.311 63.100 0.049 0.000 0.848 41 P CB 0.378 32.109 31.700 0.051 0.000 0.787 42 E N -0.688 119.537 120.200 0.043 0.000 2.030 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 42 E C 2.016 178.642 176.600 0.042 0.000 0.974 42 E CA 0.734 57.157 56.400 0.039 0.000 0.807 42 E CB -0.157 29.563 29.700 0.035 0.000 0.771 42 E HN 0.015 nan 8.360 nan 0.000 0.451 43 Q N -0.061 119.768 119.800 0.049 0.000 2.119 43 Q HA 0.125 4.465 4.340 -0.000 0.000 0.201 43 Q C 0.918 176.957 176.000 0.066 0.000 0.972 43 Q CA 1.170 57.007 55.803 0.057 0.000 0.847 43 Q CB 0.208 28.986 28.738 0.068 0.000 0.903 43 Q HN 0.446 nan 8.270 nan 0.000 0.433 44 G N -0.954 107.887 108.800 0.068 0.000 2.451 44 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.208 44 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.208 44 G C -1.215 173.746 174.900 0.101 0.000 1.248 44 G CA -0.628 44.514 45.100 0.071 0.000 0.989 44 G HN 0.113 nan 8.290 nan 0.000 0.559 45 L N 1.110 122.401 121.223 0.113 0.000 2.312 45 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 45 L C 0.178 177.176 176.870 0.213 0.000 1.070 45 L CA -0.357 54.581 54.840 0.164 0.000 0.805 45 L CB 1.373 43.524 42.059 0.154 0.000 1.174 45 L HN 0.613 nan 8.230 nan 0.000 0.434 46 E N 2.339 122.701 120.200 0.270 0.000 2.260 46 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 46 E C -1.577 175.252 176.600 0.382 0.000 0.887 46 E CA -0.711 55.899 56.400 0.351 0.000 0.777 46 E CB 1.853 31.807 29.700 0.424 0.000 1.205 46 E HN 0.404 nan 8.360 nan 0.000 0.414 47 W N 5.076 126.506 121.300 0.217 0.000 2.322 47 W HA 0.105 4.765 4.660 -0.000 0.000 0.328 47 W C -0.052 176.567 176.519 0.167 0.000 1.395 47 W CA 0.337 57.786 57.345 0.174 0.000 1.267 47 W CB 0.360 29.913 29.460 0.155 0.000 1.259 47 W HN 0.670 nan 8.180 nan 0.000 0.560 48 I N 4.420 124.686 120.570 -0.507 0.000 2.685 48 I HA 0.337 4.507 4.170 -0.000 0.000 0.251 48 I C 1.459 177.045 176.117 -0.885 0.000 1.102 48 I CA 0.890 61.714 61.300 -0.793 0.000 1.442 48 I CB -0.330 37.227 38.000 -0.739 0.000 1.194 48 I HN 0.568 nan 8.210 nan 0.000 0.448 49 G N 0.242 108.278 108.800 -1.273 0.000 2.340 49 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 49 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 49 G C -1.681 172.769 174.900 -0.748 0.000 1.291 49 G CA -0.651 43.702 45.100 -1.246 0.000 0.841 49 G HN 0.058 nan 8.290 nan 0.000 0.500 50 R N -0.906 119.288 120.500 -0.510 0.000 2.668 50 R HA 0.761 5.101 4.340 -0.000 0.000 0.272 50 R C -1.933 174.184 176.300 -0.305 0.000 1.019 50 R CA -0.798 55.079 56.100 -0.372 0.000 0.894 50 R CB 2.136 32.243 30.300 -0.321 0.000 1.228 50 R HN 0.768 nan 8.270 nan 0.000 0.460 51 I N 1.700 122.158 120.570 -0.187 0.000 2.769 51 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 51 I C -1.645 174.535 176.117 0.105 0.000 1.128 51 I CA -0.753 60.525 61.300 -0.037 0.000 1.031 51 I CB 2.358 40.363 38.000 0.008 0.000 1.235 51 I HN 0.683 nan 8.210 nan 0.000 0.423 52 D N 7.948 128.460 120.400 0.187 0.000 2.443 52 D HA 0.384 5.024 4.640 -0.000 0.000 0.221 52 D C -2.040 174.312 176.300 0.086 0.000 1.097 52 D CA -2.387 51.729 54.000 0.193 0.000 0.865 52 D CB 1.827 42.780 40.800 0.255 0.000 1.034 52 D HN 0.203 nan 8.370 nan 0.000 0.511 53 P HA -0.057 nan 4.420 nan 0.000 0.225 53 P C 0.947 178.252 177.300 0.008 0.000 1.148 53 P CA 0.724 63.836 63.100 0.021 0.000 0.779 53 P CB 0.290 31.992 31.700 0.003 0.000 0.780 54 A N 0.857 123.682 122.820 0.007 0.000 1.933 54 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 54 A C 1.649 179.244 177.584 0.018 0.000 1.175 54 A CA 2.074 54.116 52.037 0.008 0.000 0.628 54 A CB -0.940 18.062 19.000 0.004 0.000 0.814 54 A HN 0.356 nan 8.150 nan 0.000 0.444 55 N N -4.135 114.585 118.700 0.032 0.000 2.082 55 N HA 0.281 5.021 4.740 -0.000 0.000 0.228 55 N C 0.842 176.243 175.510 -0.182 0.000 1.341 55 N CA 1.039 54.078 53.050 -0.018 0.000 0.873 55 N CB -0.091 38.475 38.487 0.131 0.000 1.137 55 N HN 0.756 nan 8.380 nan 0.000 0.505 56 G N -0.496 108.252 108.800 -0.087 0.000 2.205 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 56 G C -0.505 174.330 174.900 -0.108 0.000 0.980 56 G CA 0.320 45.353 45.100 -0.113 0.000 0.632 56 G HN 0.359 nan 8.290 nan 0.000 0.533 57 Y N 2.114 122.446 120.300 0.053 0.000 2.511 57 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 57 Y C 1.383 177.297 175.900 0.023 0.000 1.177 57 Y CA 0.698 58.830 58.100 0.054 0.000 1.422 57 Y CB 0.858 39.362 38.460 0.072 0.000 1.271 57 Y HN 0.373 nan 8.280 nan 0.000 0.550 58 T N 1.282 115.932 114.554 0.160 0.000 2.916 58 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 58 T C -0.926 173.719 174.700 -0.092 0.000 1.055 58 T CA -1.271 60.793 62.100 -0.059 0.000 1.009 58 T CB 2.149 70.921 68.868 -0.161 0.000 1.118 58 T HN 0.317 nan 8.240 nan 0.000 0.497 59 K N 1.130 121.363 120.400 -0.278 0.000 2.375 59 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 59 K C -1.638 174.719 176.600 -0.405 0.000 0.942 59 K CA -0.583 55.631 56.287 -0.123 0.000 0.806 59 K CB 2.335 34.892 32.500 0.095 0.000 1.227 59 K HN 0.784 nan 8.250 nan 0.000 0.430 60 Y N -0.458 119.887 120.300 0.074 0.000 2.545 60 Y HA 0.164 4.714 4.550 -0.000 0.000 0.348 60 Y C 0.154 176.147 175.900 0.156 0.000 1.002 60 Y CA -1.026 57.058 58.100 -0.026 0.000 1.039 60 Y CB 1.494 39.962 38.460 0.013 0.000 1.271 60 Y HN 0.487 nan 8.280 nan 0.000 0.467 61 D N 2.867 123.460 120.400 0.322 0.000 2.383 61 D HA 0.119 4.759 4.640 -0.000 0.000 0.252 61 D C -1.817 174.687 176.300 0.340 0.000 1.166 61 D CA -1.843 52.436 54.000 0.465 0.000 0.879 61 D CB 1.584 42.740 40.800 0.594 0.000 1.164 61 D HN 0.233 nan 8.370 nan 0.000 0.462 62 P HA -0.178 nan 4.420 nan 0.000 0.217 62 P C 0.909 178.236 177.300 0.045 0.000 1.148 62 P CA 1.552 64.729 63.100 0.128 0.000 0.834 62 P CB 0.244 32.003 31.700 0.098 0.000 0.783 63 K N -1.524 118.864 120.400 -0.020 0.000 2.103 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 63 K C 1.357 177.768 176.600 -0.314 0.000 1.048 63 K CA 1.275 57.422 56.287 -0.233 0.000 0.930 63 K CB -0.531 31.709 32.500 -0.434 0.000 0.716 63 K HN 0.206 nan 8.250 nan 0.000 0.444 64 F N 1.164 121.138 119.950 0.039 0.000 2.732 64 F HA 0.096 4.623 4.527 -0.000 0.000 0.303 64 F C 0.709 176.455 175.800 -0.091 0.000 1.110 64 F CA -0.515 57.483 58.000 -0.002 0.000 1.355 64 F CB -0.197 38.821 39.000 0.030 0.000 1.081 64 F HN -0.072 nan 8.300 nan 0.000 0.565 65 Q N 1.049 120.865 119.800 0.027 0.000 2.247 65 Q HA 0.369 4.709 4.340 -0.000 0.000 0.288 65 Q C 1.136 177.076 176.000 -0.100 0.000 1.079 65 Q CA 1.006 56.753 55.803 -0.093 0.000 0.932 65 Q CB 0.434 29.145 28.738 -0.045 0.000 1.133 65 Q HN 0.538 nan 8.270 nan 0.000 0.377 66 G N 4.264 112.962 108.800 -0.169 0.000 2.729 66 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.216 66 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.216 66 G C 0.974 175.813 174.900 -0.102 0.000 1.252 66 G CA 0.309 45.337 45.100 -0.120 0.000 0.751 66 G HN 0.585 nan 8.290 nan 0.000 0.527 67 K N 1.119 121.487 120.400 -0.054 0.000 1.965 67 K HA 0.332 4.652 4.320 -0.000 0.000 0.214 67 K C 1.681 178.246 176.600 -0.059 0.000 1.046 67 K CA 1.260 57.536 56.287 -0.018 0.000 0.944 67 K CB -0.218 32.326 32.500 0.074 0.000 0.726 67 K HN 0.763 nan 8.250 nan 0.000 0.441 68 A N 1.269 124.058 122.820 -0.052 0.000 2.327 68 A HA 0.305 4.625 4.320 -0.000 0.000 0.283 68 A C -0.551 176.931 177.584 -0.171 0.000 1.127 68 A CA -0.067 51.903 52.037 -0.111 0.000 0.810 68 A CB 0.806 19.763 19.000 -0.072 0.000 1.066 68 A HN 0.191 nan 8.150 nan 0.000 0.492 69 T N 3.381 117.871 114.554 -0.107 0.000 3.089 69 T HA 0.360 4.710 4.350 -0.000 0.000 0.340 69 T C -0.324 174.401 174.700 0.043 0.000 1.008 69 T CA -0.000 62.085 62.100 -0.025 0.000 1.096 69 T CB -0.026 68.796 68.868 -0.077 0.000 1.024 69 T HN 0.492 nan 8.240 nan 0.000 0.477 70 I N 3.839 124.532 120.570 0.205 0.000 2.474 70 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 70 I C 0.969 177.154 176.117 0.114 0.000 1.048 70 I CA -0.019 61.333 61.300 0.086 0.000 1.383 70 I CB 1.032 39.062 38.000 0.049 0.000 1.412 70 I HN 0.636 nan 8.210 nan 0.000 0.531 71 T N 2.457 117.092 114.554 0.135 0.000 2.816 71 T HA 0.884 5.234 4.350 -0.000 0.000 0.299 71 T C -0.736 174.108 174.700 0.241 0.000 1.230 71 T CA -0.767 61.416 62.100 0.137 0.000 1.007 71 T CB 2.018 70.930 68.868 0.074 0.000 1.289 71 T HN 0.721 nan 8.240 nan 0.000 0.508 72 A N 0.165 123.102 122.820 0.195 0.000 2.504 72 A HA 0.913 5.233 4.320 -0.000 0.000 0.285 72 A C -1.608 176.101 177.584 0.208 0.000 1.261 72 A CA -0.572 51.594 52.037 0.215 0.000 0.741 72 A CB 1.625 20.685 19.000 0.100 0.000 1.327 72 A HN 0.951 nan 8.150 nan 0.000 0.441 73 D N -0.891 119.608 120.400 0.164 0.000 2.362 73 D HA 0.179 4.819 4.640 -0.000 0.000 0.228 73 D C 0.915 177.248 176.300 0.054 0.000 1.326 73 D CA 0.513 54.587 54.000 0.124 0.000 0.927 73 D CB 0.447 41.377 40.800 0.218 0.000 1.501 73 D HN 0.580 nan 8.370 nan 0.000 0.519 74 T N -0.443 114.122 114.554 0.018 0.000 2.737 74 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 74 T C 1.783 176.472 174.700 -0.018 0.000 1.040 74 T CA 1.730 63.822 62.100 -0.013 0.000 1.142 74 T CB -0.124 68.735 68.868 -0.014 0.000 0.861 74 T HN 0.181 nan 8.240 nan 0.000 0.456 75 S N 2.656 118.355 115.700 -0.002 0.000 2.392 75 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 75 S C 2.411 177.005 174.600 -0.010 0.000 1.041 75 S CA 1.931 60.128 58.200 -0.005 0.000 1.100 75 S CB -0.864 62.339 63.200 0.005 0.000 1.029 75 S HN 0.884 nan 8.310 nan 0.000 0.424 76 S N 1.146 116.854 115.700 0.013 0.000 2.607 76 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 76 S C 0.566 175.143 174.600 -0.039 0.000 0.969 76 S CA 0.482 58.688 58.200 0.009 0.000 0.927 76 S CB -0.623 62.619 63.200 0.070 0.000 0.772 76 S HN 0.434 nan 8.310 nan 0.000 0.533 77 N N 1.002 119.665 118.700 -0.062 0.000 2.725 77 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 77 N C -1.123 174.288 175.510 -0.166 0.000 1.031 77 N CA 1.193 54.166 53.050 -0.129 0.000 0.720 77 N CB -1.559 36.825 38.487 -0.171 0.000 0.930 77 N HN 0.579 nan 8.380 nan 0.000 0.543 78 T N -0.548 113.914 114.554 -0.153 0.000 2.909 78 T HA 0.815 5.165 4.350 -0.000 0.000 0.299 78 T C -0.598 173.895 174.700 -0.344 0.000 1.073 78 T CA -0.033 61.887 62.100 -0.301 0.000 0.999 78 T CB 1.901 70.502 68.868 -0.445 0.000 1.098 78 T HN 0.353 nan 8.240 nan 0.000 0.477 79 A N 2.078 124.695 122.820 -0.339 0.000 2.350 79 A HA 0.869 5.189 4.320 -0.000 0.000 0.324 79 A C -1.643 175.874 177.584 -0.112 0.000 1.118 79 A CA -0.655 51.309 52.037 -0.120 0.000 0.783 79 A CB 0.720 19.751 19.000 0.052 0.000 1.236 79 A HN 0.790 nan 8.150 nan 0.000 0.457 80 Y N 0.332 120.776 120.300 0.241 0.000 2.509 80 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 80 Y C -0.316 175.477 175.900 -0.179 0.000 1.038 80 Y CA -0.970 57.181 58.100 0.085 0.000 1.089 80 Y CB 2.140 40.589 38.460 -0.018 0.000 1.241 80 Y HN 0.570 nan 8.280 nan 0.000 0.468 81 L N 2.817 123.727 121.223 -0.522 0.000 2.388 81 L HA 0.425 4.765 4.340 -0.000 0.000 0.267 81 L C -0.925 175.631 176.870 -0.523 0.000 0.995 81 L CA -0.471 53.846 54.840 -0.871 0.000 0.864 81 L CB 1.405 42.299 42.059 -1.941 0.000 1.216 81 L HN 0.706 nan 8.230 nan 0.000 0.430 82 Q N 4.806 124.424 119.800 -0.303 0.000 2.296 82 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 82 Q C -1.579 174.284 176.000 -0.229 0.000 0.942 82 Q CA -0.459 55.207 55.803 -0.228 0.000 0.939 82 Q CB 0.965 29.613 28.738 -0.151 0.000 1.198 82 Q HN 0.776 nan 8.270 nan 0.000 0.429 83 L N 3.180 124.265 121.223 -0.230 0.000 2.307 83 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 83 L C -0.258 176.544 176.870 -0.114 0.000 1.023 83 L CA -0.625 54.106 54.840 -0.180 0.000 0.810 83 L CB 1.817 43.742 42.059 -0.225 0.000 1.231 83 L HN 0.714 nan 8.230 nan 0.000 0.423 84 S N 0.466 116.118 115.700 -0.080 0.000 2.599 84 S HA 0.547 5.017 4.470 -0.000 0.000 0.294 84 S C -0.069 174.511 174.600 -0.034 0.000 1.094 84 S CA -0.647 57.518 58.200 -0.058 0.000 0.931 84 S CB 1.773 64.936 63.200 -0.061 0.000 1.093 84 S HN 0.716 nan 8.310 nan 0.000 0.488 85 S N 0.727 116.411 115.700 -0.027 0.000 3.430 85 S HA -0.140 4.330 4.470 -0.000 0.000 0.442 85 S C -0.241 174.357 174.600 -0.003 0.000 0.845 85 S CA -0.090 58.101 58.200 -0.015 0.000 1.357 85 S CB -1.937 61.253 63.200 -0.016 0.000 0.925 85 S HN 0.691 nan 8.310 nan 0.000 0.642 86 L N 3.574 124.798 121.223 0.001 0.000 2.375 86 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 86 L C 1.083 177.967 176.870 0.025 0.000 1.107 86 L CA 0.031 54.882 54.840 0.019 0.000 0.806 86 L CB 1.523 43.594 42.059 0.019 0.000 1.146 86 L HN 0.758 nan 8.230 nan 0.000 0.447 87 T N -3.209 111.369 114.554 0.040 0.000 2.864 87 T HA 0.200 4.550 4.350 -0.000 0.000 0.289 87 T C 0.875 175.605 174.700 0.051 0.000 1.082 87 T CA -0.106 62.015 62.100 0.036 0.000 1.009 87 T CB 1.544 70.430 68.868 0.030 0.000 1.234 87 T HN 0.583 nan 8.240 nan 0.000 0.526 88 S N -0.531 115.192 115.700 0.039 0.000 2.440 88 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 88 S C 1.598 176.234 174.600 0.058 0.000 1.010 88 S CA 1.503 59.729 58.200 0.045 0.000 0.972 88 S CB -0.752 62.461 63.200 0.022 0.000 0.774 88 S HN 0.849 nan 8.310 nan 0.000 0.501 89 E N 1.073 121.308 120.200 0.058 0.000 2.274 89 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 89 E C 0.774 177.440 176.600 0.110 0.000 0.996 89 E CA 0.981 57.422 56.400 0.068 0.000 0.840 89 E CB -0.082 29.650 29.700 0.052 0.000 0.772 89 E HN 0.492 nan 8.360 nan 0.000 0.491 90 D N 0.422 120.900 120.400 0.129 0.000 2.363 90 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 90 D C -0.146 176.291 176.300 0.228 0.000 1.020 90 D CA 0.498 54.620 54.000 0.203 0.000 0.892 90 D CB 0.059 40.960 40.800 0.168 0.000 0.900 90 D HN 0.036 nan 8.370 nan 0.000 0.531 91 T N 1.464 116.109 114.554 0.151 0.000 2.769 91 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 91 T C 0.256 175.008 174.700 0.088 0.000 0.931 91 T CA -0.055 62.128 62.100 0.138 0.000 1.139 91 T CB 0.841 69.773 68.868 0.108 0.000 0.881 91 T HN 0.132 nan 8.240 nan 0.000 0.532 92 A N 3.232 126.086 122.820 0.057 0.000 2.483 92 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 92 A C -1.312 176.155 177.584 -0.194 0.000 1.077 92 A CA -0.797 51.163 52.037 -0.128 0.000 0.633 92 A CB 0.811 19.621 19.000 -0.316 0.000 1.318 92 A HN 0.524 nan 8.150 nan 0.000 0.455 93 V N 0.971 120.739 119.914 -0.244 0.000 2.394 93 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 93 V C -1.203 174.667 176.094 -0.374 0.000 1.031 93 V CA -0.105 62.063 62.300 -0.220 0.000 0.881 93 V CB 0.500 32.237 31.823 -0.144 0.000 0.982 93 V HN 0.641 nan 8.190 nan 0.000 0.451 94 Y N 4.070 124.305 120.300 -0.109 0.000 2.377 94 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 94 Y C -0.443 175.446 175.900 -0.018 0.000 1.011 94 Y CA -0.643 57.494 58.100 0.061 0.000 1.093 94 Y CB 1.536 40.083 38.460 0.145 0.000 1.201 94 Y HN 0.532 nan 8.280 nan 0.000 0.455 95 Y N 1.402 121.963 120.300 0.435 0.000 2.446 95 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 95 Y C 0.004 175.864 175.900 -0.067 0.000 0.984 95 Y CA -1.455 56.801 58.100 0.259 0.000 1.058 95 Y CB 1.362 40.073 38.460 0.417 0.000 1.220 95 Y HN 0.724 nan 8.280 nan 0.000 0.455 96 c N 1.282 119.708 118.600 -0.290 0.000 2.370 96 c HA 0.977 5.547 4.570 -0.000 0.000 0.354 96 c C -0.297 173.512 174.090 -0.469 0.000 1.218 96 c CA -0.947 54.914 56.329 -0.780 0.000 2.154 96 c CB 0.135 41.993 42.510 -1.087 0.000 2.391 96 c HN 0.593 nan 8.230 nan 0.000 0.540 97 V N 2.781 122.380 119.914 -0.525 0.000 2.971 97 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 97 V C -0.362 175.569 176.094 -0.272 0.000 1.130 97 V CA -0.651 61.282 62.300 -0.613 0.000 0.964 97 V CB 1.880 33.044 31.823 -1.099 0.000 1.029 97 V HN 1.164 nan 8.190 nan 0.000 0.427 98 R N 2.636 123.017 120.500 -0.200 0.000 2.764 98 R HA 0.750 5.090 4.340 -0.000 0.000 0.270 98 R C -3.228 173.036 176.300 -0.060 0.000 1.014 98 R CA -1.792 54.284 56.100 -0.039 0.000 0.904 98 R CB 2.213 32.500 30.300 -0.022 0.000 1.236 98 R HN 0.451 nan 8.270 nan 0.000 0.466 99 P HA 0.047 nan 4.420 nan 0.000 0.276 99 P C -0.259 176.977 177.300 -0.107 0.000 1.252 99 P CA -0.642 62.414 63.100 -0.072 0.000 0.802 99 P CB 1.027 32.723 31.700 -0.008 0.000 1.035 100 L N 1.745 122.817 121.223 -0.252 0.000 2.056 100 L HA 0.004 4.344 4.340 -0.000 0.000 0.202 100 L C 1.682 178.389 176.870 -0.273 0.000 1.086 100 L CA 2.143 56.751 54.840 -0.386 0.000 0.758 100 L CB -1.362 40.264 42.059 -0.722 0.000 0.912 100 L HN 0.275 nan 8.230 nan 0.000 0.446 101 Y N -1.556 118.746 120.300 0.004 0.000 2.697 101 Y HA 0.277 4.827 4.550 -0.000 0.000 0.268 101 Y C 0.541 176.505 175.900 0.108 0.000 1.092 101 Y CA -0.685 57.445 58.100 0.050 0.000 1.304 101 Y CB -0.854 37.631 38.460 0.040 0.000 1.446 101 Y HN 0.104 nan 8.280 nan 0.000 0.491 102 D N 0.560 121.125 120.400 0.274 0.000 2.472 102 D HA -0.135 4.505 4.640 -0.000 0.000 0.248 102 D C 0.732 177.203 176.300 0.285 0.000 1.174 102 D CA 0.454 54.612 54.000 0.262 0.000 0.883 102 D CB 0.367 41.286 40.800 0.198 0.000 1.149 102 D HN 0.105 nan 8.370 nan 0.000 0.488 103 Y N 3.231 123.573 120.300 0.071 0.000 2.193 103 Y HA -0.255 4.295 4.550 -0.000 0.000 0.285 103 Y C 1.345 177.197 175.900 -0.081 0.000 1.166 103 Y CA 1.428 59.459 58.100 -0.115 0.000 1.181 103 Y CB -0.450 37.786 38.460 -0.372 0.000 0.976 103 Y HN 0.593 nan 8.280 nan 0.000 0.520 104 Y N -1.476 119.004 120.300 0.301 0.000 2.457 104 Y HA 0.449 4.999 4.550 -0.000 0.000 0.263 104 Y C 1.327 177.277 175.900 0.084 0.000 1.164 104 Y CA -0.195 58.040 58.100 0.224 0.000 1.274 104 Y CB -0.304 38.245 38.460 0.148 0.000 1.097 104 Y HN -0.057 nan 8.280 nan 0.000 0.523 105 A N 0.574 123.495 122.820 0.168 0.000 2.249 105 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 105 A C 0.170 177.712 177.584 -0.070 0.000 1.127 105 A CA -0.277 51.785 52.037 0.042 0.000 0.833 105 A CB 0.357 19.377 19.000 0.034 0.000 1.140 105 A HN 0.161 nan 8.150 nan 0.000 0.502 106 M N 1.340 120.889 119.600 -0.084 0.000 2.126 106 M HA 0.229 4.709 4.480 -0.000 0.000 0.217 106 M C -1.138 175.188 176.300 0.043 0.000 0.873 106 M CA -0.186 55.033 55.300 -0.135 0.000 0.707 106 M CB 0.616 33.157 32.600 -0.100 0.000 1.515 106 M HN 0.734 nan 8.290 nan 0.000 0.369 107 D N 0.180 120.537 120.400 -0.073 0.000 2.514 107 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 107 D C -0.251 176.004 176.300 -0.075 0.000 1.036 107 D CA 0.967 54.900 54.000 -0.111 0.000 0.911 107 D CB 0.724 41.297 40.800 -0.378 0.000 1.145 107 D HN 0.268 nan 8.370 nan 0.000 0.495 108 Y N -0.284 120.028 120.300 0.020 0.000 2.341 108 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 108 Y C -0.533 175.371 175.900 0.007 0.000 1.014 108 Y CA -0.947 57.182 58.100 0.049 0.000 1.111 108 Y CB 0.978 39.369 38.460 -0.116 0.000 1.194 108 Y HN -0.219 nan 8.280 nan 0.000 0.462 109 W N 1.250 122.612 121.300 0.104 0.000 2.785 109 W HA 0.642 5.302 4.660 -0.000 0.000 0.333 109 W C 0.407 176.978 176.519 0.087 0.000 1.062 109 W CA -1.388 55.989 57.345 0.053 0.000 1.233 109 W CB 1.448 30.896 29.460 -0.019 0.000 1.413 109 W HN 0.735 nan 8.180 nan 0.000 0.489 110 G N 1.756 110.721 108.800 0.276 0.000 2.744 110 G HA2 0.085 4.045 3.960 -0.000 0.000 0.257 110 G HA3 0.085 4.045 3.960 -0.000 0.000 0.257 110 G C 0.745 175.846 174.900 0.336 0.000 1.244 110 G CA -0.246 44.985 45.100 0.218 0.000 0.916 110 G HN 0.575 nan 8.290 nan 0.000 0.564 111 Q N -0.066 119.871 119.800 0.228 0.000 2.403 111 Q HA 0.269 4.609 4.340 -0.000 0.000 0.203 111 Q C 0.825 176.955 176.000 0.216 0.000 0.932 111 Q CA 0.881 56.820 55.803 0.226 0.000 0.945 111 Q CB -0.337 28.477 28.738 0.126 0.000 1.045 111 Q HN 1.808 nan 8.270 nan 0.000 0.511 112 G N 0.305 109.175 108.800 0.116 0.000 2.712 112 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 112 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 112 G C -0.883 173.931 174.900 -0.144 0.000 1.321 112 G CA -0.215 44.653 45.100 -0.387 0.000 0.813 112 G HN 0.230 nan 8.290 nan 0.000 0.599 113 T N 0.830 115.307 114.554 -0.128 0.000 3.031 113 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 113 T C 0.161 174.895 174.700 0.056 0.000 0.985 113 T CA 0.295 62.409 62.100 0.022 0.000 1.008 113 T CB 1.536 70.472 68.868 0.114 0.000 1.005 113 T HN 1.183 nan 8.240 nan 0.000 0.444 114 S N 2.639 118.360 115.700 0.036 0.000 2.528 114 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 114 S C -0.129 174.535 174.600 0.106 0.000 1.297 114 S CA -0.399 57.836 58.200 0.058 0.000 1.052 114 S CB 0.148 63.367 63.200 0.032 0.000 0.917 114 S HN 0.496 nan 8.310 nan 0.000 0.492 115 V N 5.372 125.384 119.914 0.164 0.000 2.444 115 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 115 V C -0.161 176.026 176.094 0.154 0.000 1.022 115 V CA -0.668 61.734 62.300 0.170 0.000 0.850 115 V CB 1.901 33.875 31.823 0.251 0.000 0.992 115 V HN 0.917 nan 8.190 nan 0.000 0.426 116 T N 4.559 119.192 114.554 0.131 0.000 2.809 116 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 116 T C -0.269 174.531 174.700 0.166 0.000 1.015 116 T CA -0.296 61.896 62.100 0.155 0.000 0.954 116 T CB 1.294 70.260 68.868 0.164 0.000 0.950 116 T HN 0.315 nan 8.240 nan 0.000 0.450 117 V N 3.616 123.618 119.914 0.147 0.000 2.364 117 V HA 0.683 4.803 4.120 -0.000 0.000 0.272 117 V C 0.255 176.418 176.094 0.114 0.000 1.036 117 V CA -0.196 62.176 62.300 0.119 0.000 0.880 117 V CB 1.155 33.031 31.823 0.088 0.000 0.991 117 V HN 0.877 nan 8.190 nan 0.000 0.460 118 S N 2.842 118.610 115.700 0.113 0.000 2.537 118 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 118 S C 0.686 175.263 174.600 -0.039 0.000 1.142 118 S CA -0.347 57.873 58.200 0.034 0.000 0.870 118 S CB 2.347 65.590 63.200 0.072 0.000 1.112 118 S HN 0.597 nan 8.310 nan 0.000 0.466 119 S N 1.725 117.362 115.700 -0.106 0.000 2.501 119 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 119 S C 1.033 175.510 174.600 -0.205 0.000 0.997 119 S CA 0.416 58.548 58.200 -0.113 0.000 0.919 119 S CB -0.258 62.888 63.200 -0.089 0.000 0.778 119 S HN 0.992 nan 8.310 nan 0.000 0.523 120 A N 2.629 125.210 122.820 -0.399 0.000 2.615 120 A HA 0.161 4.481 4.320 -0.000 0.000 0.230 120 A C 0.415 177.727 177.584 -0.453 0.000 1.062 120 A CA 0.343 52.026 52.037 -0.589 0.000 0.758 120 A CB 0.197 18.472 19.000 -1.207 0.000 0.995 120 A HN 0.181 nan 8.150 nan 0.000 0.511 121 K N 0.946 121.190 120.400 -0.260 0.000 2.123 121 K HA 0.394 4.714 4.320 -0.000 0.000 0.248 121 K C -0.232 176.425 176.600 0.096 0.000 0.969 121 K CA -0.527 55.728 56.287 -0.053 0.000 0.882 121 K CB 0.377 32.865 32.500 -0.020 0.000 1.080 121 K HN 0.600 nan 8.250 nan 0.000 0.441 122 T N 2.531 117.216 114.554 0.220 0.000 2.736 122 T HA 0.065 4.415 4.350 -0.000 0.000 0.275 122 T C -0.037 174.778 174.700 0.192 0.000 0.962 122 T CA 0.517 62.800 62.100 0.305 0.000 1.214 122 T CB -0.455 68.544 68.868 0.218 0.000 0.904 122 T HN 0.354 nan 8.240 nan 0.000 0.529 123 T N 2.664 117.341 114.554 0.206 0.000 2.918 123 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 123 T C 0.093 174.761 174.700 -0.053 0.000 1.026 123 T CA -0.800 61.349 62.100 0.082 0.000 1.031 123 T CB 1.663 70.585 68.868 0.090 0.000 1.046 123 T HN 0.642 nan 8.240 nan 0.000 0.479 124 A N 2.926 125.703 122.820 -0.072 0.000 2.305 124 A HA 0.751 5.070 4.320 -0.000 0.000 0.322 124 A C -2.642 174.875 177.584 -0.111 0.000 1.187 124 A CA -1.990 49.947 52.037 -0.167 0.000 0.825 124 A CB 0.021 18.974 19.000 -0.079 0.000 1.164 124 A HN 0.508 nan 8.150 nan 0.000 0.498 125 P HA 0.095 nan 4.420 nan 0.000 0.265 125 P C -0.422 176.814 177.300 -0.106 0.000 1.187 125 P CA 0.427 63.471 63.100 -0.094 0.000 0.766 125 P CB 0.551 32.082 31.700 -0.281 0.000 0.820 126 S N 1.549 117.194 115.700 -0.092 0.000 2.448 126 S HA 0.337 4.807 4.470 -0.000 0.000 0.320 126 S C -0.191 174.138 174.600 -0.452 0.000 1.071 126 S CA -0.621 57.419 58.200 -0.266 0.000 1.113 126 S CB 0.421 63.503 63.200 -0.196 0.000 0.972 126 S HN 0.103 nan 8.310 nan 0.000 0.465 127 V N 4.763 124.380 119.914 -0.495 0.000 2.439 127 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 127 V C -1.192 174.591 176.094 -0.519 0.000 1.039 127 V CA -0.464 61.602 62.300 -0.390 0.000 0.913 127 V CB 0.455 32.138 31.823 -0.233 0.000 0.983 127 V HN 0.765 nan 8.190 nan 0.000 0.460 128 Y N 5.151 125.457 120.300 0.010 0.000 2.327 128 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 128 Y C -2.222 173.699 175.900 0.035 0.000 0.999 128 Y CA -2.848 55.266 58.100 0.024 0.000 1.195 128 Y CB 1.566 40.044 38.460 0.031 0.000 1.132 128 Y HN 0.497 nan 8.280 nan 0.000 0.455 129 P HA 0.223 nan 4.420 nan 0.000 0.273 129 P C -0.794 176.594 177.300 0.147 0.000 1.258 129 P CA -0.038 63.148 63.100 0.145 0.000 0.802 129 P CB 0.860 32.639 31.700 0.132 0.000 1.040 130 L N -0.977 120.323 121.223 0.129 0.000 2.466 130 L HA 0.770 5.110 4.340 -0.000 0.000 0.258 130 L C -0.844 176.065 176.870 0.066 0.000 0.973 130 L CA -0.782 54.117 54.840 0.098 0.000 0.826 130 L CB 2.246 44.364 42.059 0.098 0.000 1.372 130 L HN 0.395 nan 8.230 nan 0.000 0.409 131 A N 2.297 125.163 122.820 0.078 0.000 2.574 131 A HA 0.899 5.219 4.320 -0.000 0.000 0.297 131 A C -2.832 174.816 177.584 0.107 0.000 1.062 131 A CA -1.067 51.034 52.037 0.107 0.000 0.686 131 A CB 1.331 20.459 19.000 0.213 0.000 1.285 131 A HN 0.438 nan 8.150 nan 0.000 0.403 132 P HA 0.342 nan 4.420 nan 0.000 0.273 132 P C -0.464 176.887 177.300 0.085 0.000 1.258 132 P CA -0.322 62.838 63.100 0.100 0.000 0.802 132 P CB 0.293 32.069 31.700 0.127 0.000 1.040 133 V N 0.097 120.048 119.914 0.061 0.000 2.539 133 V HA 0.124 4.244 4.120 -0.000 0.000 0.292 133 V C 0.803 176.923 176.094 0.044 0.000 1.045 133 V CA -0.611 61.717 62.300 0.046 0.000 0.945 133 V CB 1.027 32.869 31.823 0.032 0.000 0.993 133 V HN 0.773 nan 8.190 nan 0.000 0.464 141 S N 1.249 116.968 115.700 0.031 0.000 2.720 141 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 141 S C -0.947 173.674 174.600 0.036 0.000 1.172 141 S CA -0.409 57.809 58.200 0.029 0.000 1.019 141 S CB 1.955 65.165 63.200 0.017 0.000 1.049 141 S HN 0.684 nan 8.310 nan 0.000 0.483 142 V N 3.006 122.948 119.914 0.047 0.000 2.966 142 V HA 0.823 4.943 4.120 -0.000 0.000 0.317 142 V C -0.582 175.509 176.094 -0.004 0.000 1.070 142 V CA 0.025 62.359 62.300 0.056 0.000 1.008 142 V CB 2.135 34.047 31.823 0.147 0.000 1.070 142 V HN 0.878 nan 8.190 nan 0.000 0.457 143 T N 6.118 120.661 114.554 -0.019 0.000 2.879 143 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 143 T C -0.501 174.135 174.700 -0.107 0.000 0.993 143 T CA -0.229 61.830 62.100 -0.068 0.000 0.975 143 T CB 1.222 70.073 68.868 -0.029 0.000 0.981 143 T HN 0.539 nan 8.240 nan 0.000 0.439 144 L N 1.397 122.498 121.223 -0.203 0.000 2.464 144 L HA 1.011 5.351 4.340 -0.000 0.000 0.264 144 L C 0.828 177.646 176.870 -0.087 0.000 1.062 144 L CA -0.983 53.721 54.840 -0.227 0.000 0.935 144 L CB 1.361 43.141 42.059 -0.466 0.000 1.603 144 L HN 0.818 nan 8.230 nan 0.000 0.528 145 G N -1.542 107.277 108.800 0.031 0.000 2.550 145 G HA2 0.447 4.407 3.960 -0.000 0.000 0.293 145 G HA3 0.447 4.407 3.960 -0.000 0.000 0.293 145 G C -2.221 172.910 174.900 0.384 0.000 1.402 145 G CA -0.264 44.969 45.100 0.222 0.000 0.784 145 G HN 0.642 nan 8.290 nan 0.000 0.482 146 c N 0.747 119.537 118.600 0.317 0.000 3.212 146 c HA 0.513 5.083 4.570 -0.000 0.000 0.367 146 c C -0.866 173.293 174.090 0.115 0.000 0.979 146 c CA -0.742 55.690 56.329 0.171 0.000 1.283 146 c CB -0.827 41.668 42.510 -0.026 0.000 1.644 146 c HN 0.979 nan 8.230 nan 0.000 0.575 147 L N 5.610 126.914 121.223 0.134 0.000 2.331 147 L HA 0.768 5.108 4.340 -0.000 0.000 0.278 147 L C -0.472 176.470 176.870 0.121 0.000 1.106 147 L CA 0.452 55.377 54.840 0.142 0.000 0.824 147 L CB 1.453 43.610 42.059 0.164 0.000 1.142 147 L HN 0.468 nan 8.230 nan 0.000 0.443 148 V N 5.925 125.906 119.914 0.112 0.000 2.340 148 V HA 0.444 4.563 4.120 -0.000 0.000 0.277 148 V C -0.039 176.179 176.094 0.207 0.000 1.017 148 V CA -0.771 61.574 62.300 0.074 0.000 0.820 148 V CB 0.860 32.664 31.823 -0.031 0.000 1.028 148 V HN 0.721 nan 8.190 nan 0.000 0.436 149 K N 2.263 122.786 120.400 0.205 0.000 2.156 149 K HA 0.711 5.031 4.320 -0.000 0.000 0.250 149 K C 0.653 177.391 176.600 0.231 0.000 0.955 149 K CA -0.225 56.206 56.287 0.240 0.000 0.855 149 K CB 1.947 34.575 32.500 0.213 0.000 1.101 149 K HN 0.956 nan 8.250 nan 0.000 0.434 150 G N 2.571 111.486 108.800 0.193 0.000 2.531 150 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.283 150 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.283 150 G C -0.890 174.127 174.900 0.195 0.000 1.068 150 G CA 0.563 45.743 45.100 0.133 0.000 1.273 150 G HN 0.617 nan 8.290 nan 0.000 0.532 151 Y N -1.208 119.156 120.300 0.106 0.000 2.655 151 Y HA 0.885 5.435 4.550 -0.000 0.000 0.336 151 Y C -0.757 175.312 175.900 0.282 0.000 1.154 151 Y CA -2.684 55.434 58.100 0.030 0.000 1.055 151 Y CB 1.370 39.745 38.460 -0.140 0.000 1.295 151 Y HN 0.976 nan 8.280 nan 0.000 0.465 152 F N 0.994 121.019 119.950 0.123 0.000 2.728 152 F HA 0.570 5.097 4.527 -0.000 0.000 0.315 152 F C -3.125 172.889 175.800 0.356 0.000 1.096 152 F CA -1.513 56.624 58.000 0.227 0.000 0.997 152 F CB 1.637 40.730 39.000 0.154 0.000 1.252 152 F HN 0.397 nan 8.300 nan 0.000 0.458 153 P HA 0.265 nan 4.420 nan 0.000 0.333 153 P C -1.019 176.018 177.300 -0.439 0.000 1.315 153 P CA -0.152 62.278 63.100 -1.118 0.000 0.746 153 P CB 0.578 31.636 31.700 -1.070 0.000 1.575 154 E N 0.068 119.913 120.200 -0.592 0.000 2.283 154 E HA 0.332 4.682 4.350 -0.000 0.000 0.271 154 E C -1.791 174.627 176.600 -0.303 0.000 1.031 154 E CA -1.220 54.927 56.400 -0.422 0.000 0.868 154 E CB -0.011 29.413 29.700 -0.461 0.000 1.094 154 E HN 0.382 nan 8.360 nan 0.000 0.401 155 P HA 0.426 nan 4.420 nan 0.000 0.346 155 P C -0.551 176.632 177.300 -0.195 0.000 1.263 155 P CA -0.416 62.578 63.100 -0.177 0.000 0.777 155 P CB 0.697 32.319 31.700 -0.129 0.000 1.541 156 V N -5.307 114.519 119.914 -0.146 0.000 3.084 156 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 156 V C -0.902 175.107 176.094 -0.143 0.000 1.311 156 V CA -0.649 61.543 62.300 -0.181 0.000 1.062 156 V CB 1.175 32.836 31.823 -0.270 0.000 1.113 156 V HN 0.517 nan 8.190 nan 0.000 0.468 157 T N 2.231 116.698 114.554 -0.144 0.000 3.160 157 T HA 0.442 4.792 4.350 -0.000 0.000 0.344 157 T C -0.872 173.745 174.700 -0.138 0.000 0.981 157 T CA -0.033 61.995 62.100 -0.119 0.000 1.170 157 T CB 0.626 69.433 68.868 -0.103 0.000 1.016 157 T HN 0.866 nan 8.240 nan 0.000 0.492 158 L N 4.101 125.238 121.223 -0.144 0.000 2.312 158 L HA 0.838 5.178 4.340 -0.000 0.000 0.281 158 L C 0.043 176.796 176.870 -0.194 0.000 1.070 158 L CA 0.069 54.786 54.840 -0.204 0.000 0.805 158 L CB 0.938 42.872 42.059 -0.207 0.000 1.174 158 L HN 0.712 nan 8.230 nan 0.000 0.434 159 T N -0.322 114.071 114.554 -0.269 0.000 2.923 159 T HA 0.411 4.761 4.350 -0.000 0.000 0.311 159 T C -1.398 173.139 174.700 -0.270 0.000 1.183 159 T CA -0.664 61.327 62.100 -0.180 0.000 1.020 159 T CB 0.733 69.552 68.868 -0.082 0.000 1.165 159 T HN 0.550 nan 8.240 nan 0.000 0.482 160 W N 1.860 123.140 121.300 -0.033 0.000 2.391 160 W HA 0.497 5.157 4.660 -0.000 0.000 0.311 160 W C 0.343 176.846 176.519 -0.027 0.000 1.087 160 W CA -0.146 57.179 57.345 -0.033 0.000 1.209 160 W CB 0.751 30.187 29.460 -0.040 0.000 1.273 160 W HN 0.871 nan 8.180 nan 0.000 0.482 161 N N 1.997 120.818 118.700 0.201 0.000 2.710 161 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 161 N C -0.249 175.300 175.510 0.064 0.000 1.059 161 N CA 1.701 54.821 53.050 0.115 0.000 0.720 161 N CB -1.724 36.837 38.487 0.123 0.000 0.983 161 N HN 0.448 nan 8.380 nan 0.000 0.544 162 S N -2.384 113.334 115.700 0.029 0.000 3.766 162 S HA 0.002 4.472 4.470 -0.000 0.000 0.416 162 S C 1.256 175.868 174.600 0.019 0.000 0.902 162 S CA 1.433 59.636 58.200 0.005 0.000 1.283 162 S CB -1.578 61.623 63.200 0.002 0.000 0.891 162 S HN 1.602 nan 8.310 nan 0.000 0.556 163 G N -0.281 108.537 108.800 0.030 0.000 2.175 163 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.265 163 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.265 163 G C 0.977 175.905 174.900 0.046 0.000 0.979 163 G CA 1.021 46.142 45.100 0.035 0.000 0.663 163 G HN 0.813 nan 8.290 nan 0.000 0.533 164 S N -0.838 114.900 115.700 0.063 0.000 2.336 164 S HA 0.087 4.557 4.470 -0.000 0.000 0.214 164 S C 1.071 175.703 174.600 0.052 0.000 1.032 164 S CA 1.119 59.352 58.200 0.055 0.000 1.001 164 S CB -0.086 63.152 63.200 0.064 0.000 0.953 164 S HN 0.756 nan 8.310 nan 0.000 0.430 165 L N 2.779 124.047 121.223 0.076 0.000 2.334 165 L HA 0.311 4.651 4.340 -0.000 0.000 0.286 165 L C 0.956 177.849 176.870 0.038 0.000 1.108 165 L CA -0.090 54.769 54.840 0.032 0.000 0.875 165 L CB 0.144 42.194 42.059 -0.015 0.000 1.246 165 L HN 0.261 nan 8.230 nan 0.000 0.439 166 S N 1.262 116.970 115.700 0.014 0.000 2.398 166 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 166 S C 1.016 175.595 174.600 -0.036 0.000 1.046 166 S CA 0.418 58.622 58.200 0.007 0.000 0.953 166 S CB -0.410 62.790 63.200 0.000 0.000 0.856 166 S HN 0.608 nan 8.310 nan 0.000 0.506 167 S N 1.199 116.871 115.700 -0.046 0.000 2.537 167 S HA 0.431 4.901 4.470 -0.000 0.000 0.286 167 S C 1.033 175.577 174.600 -0.093 0.000 1.299 167 S CA 0.590 58.750 58.200 -0.066 0.000 1.067 167 S CB -0.433 62.738 63.200 -0.048 0.000 0.864 167 S HN 1.614 nan 8.310 nan 0.000 0.494 168 G N 2.971 111.695 108.800 -0.126 0.000 2.204 168 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 168 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 168 G C -0.275 174.529 174.900 -0.161 0.000 1.062 168 G CA -0.035 44.986 45.100 -0.131 0.000 0.798 168 G HN 1.030 nan 8.290 nan 0.000 0.496 169 V N 2.516 122.298 119.914 -0.220 0.000 2.325 169 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 169 V C 0.096 176.072 176.094 -0.197 0.000 1.016 169 V CA -1.050 61.177 62.300 -0.122 0.000 0.818 169 V CB 1.037 32.870 31.823 0.018 0.000 1.019 169 V HN 0.412 nan 8.190 nan 0.000 0.434 170 H N 2.926 121.948 119.070 -0.080 0.000 2.761 170 H HA 0.279 4.835 4.556 -0.000 0.000 0.284 170 H C -0.106 175.079 175.328 -0.240 0.000 1.105 170 H CA -0.247 55.645 56.048 -0.261 0.000 1.352 170 H CB 1.163 30.664 29.762 -0.435 0.000 1.423 170 H HN 0.437 nan 8.280 nan 0.000 0.464 171 T N 6.007 120.498 114.554 -0.106 0.000 3.016 171 T HA 0.160 4.510 4.350 -0.000 0.000 0.335 171 T C 0.429 175.124 174.700 -0.007 0.000 1.176 171 T CA -0.573 61.541 62.100 0.024 0.000 0.987 171 T CB -0.627 68.272 68.868 0.052 0.000 1.073 171 T HN 0.239 nan 8.240 nan 0.000 0.547 172 F N 3.297 123.325 119.950 0.129 0.000 2.602 172 F HA 0.224 4.751 4.527 -0.000 0.000 0.367 172 F C -1.491 174.372 175.800 0.105 0.000 1.126 172 F CA -2.026 56.040 58.000 0.111 0.000 1.321 172 F CB -0.336 38.726 39.000 0.102 0.000 1.094 172 F HN 0.291 nan 8.300 nan 0.000 0.594 173 P HA 0.019 nan 4.420 nan 0.000 0.263 173 P C -0.708 176.728 177.300 0.227 0.000 1.175 173 P CA -0.055 63.164 63.100 0.197 0.000 0.761 173 P CB 0.330 32.132 31.700 0.170 0.000 0.794 174 A N 3.127 126.087 122.820 0.234 0.000 2.483 174 A HA 0.362 4.682 4.320 -0.000 0.000 0.238 174 A C -0.078 177.664 177.584 0.262 0.000 1.070 174 A CA 0.124 52.341 52.037 0.300 0.000 0.770 174 A CB 0.017 19.254 19.000 0.395 0.000 1.008 174 A HN 0.382 nan 8.150 nan 0.000 0.497 175 V N 2.618 122.657 119.914 0.208 0.000 2.823 175 V HA 0.352 4.472 4.120 -0.000 0.000 0.312 175 V C -0.332 175.749 176.094 -0.022 0.000 1.072 175 V CA -0.775 61.583 62.300 0.097 0.000 0.937 175 V CB 1.678 33.542 31.823 0.068 0.000 1.013 175 V HN 0.873 nan 8.190 nan 0.000 0.430 176 L N 3.357 124.507 121.223 -0.121 0.000 2.367 176 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 176 L C -0.008 176.763 176.870 -0.165 0.000 1.129 176 L CA 0.409 55.083 54.840 -0.278 0.000 0.839 176 L CB 0.929 42.835 42.059 -0.255 0.000 1.133 176 L HN 0.827 nan 8.230 nan 0.000 0.453 177 Q N 3.447 123.137 119.800 -0.185 0.000 2.607 177 Q HA 0.399 4.739 4.340 -0.000 0.000 0.247 177 Q C 0.556 176.489 176.000 -0.113 0.000 1.033 177 Q CA 0.373 56.113 55.803 -0.106 0.000 0.769 177 Q CB 0.446 29.146 28.738 -0.064 0.000 1.169 177 Q HN 0.955 nan 8.270 nan 0.000 0.508 178 S N 2.379 118.018 115.700 -0.102 0.000 4.159 178 S HA -0.325 4.145 4.470 -0.000 0.000 0.538 178 S C 0.717 175.237 174.600 -0.133 0.000 1.816 178 S CA 1.844 59.986 58.200 -0.098 0.000 4.197 178 S CB -1.495 61.660 63.200 -0.075 0.000 0.648 178 S HN 0.588 nan 8.310 nan 0.000 0.454 179 D N 2.239 122.550 120.400 -0.149 0.000 2.503 179 D HA 0.585 5.225 4.640 -0.000 0.000 0.218 179 D C -0.152 176.019 176.300 -0.217 0.000 1.183 179 D CA 0.124 54.005 54.000 -0.199 0.000 0.827 179 D CB 0.527 41.200 40.800 -0.211 0.000 1.034 179 D HN 0.543 nan 8.370 nan 0.000 0.510 180 L N 0.073 121.187 121.223 -0.181 0.000 2.409 180 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 180 L C -0.952 175.793 176.870 -0.207 0.000 0.992 180 L CA -1.083 53.693 54.840 -0.106 0.000 0.817 180 L CB 2.051 44.078 42.059 -0.053 0.000 1.350 180 L HN -0.175 nan 8.230 nan 0.000 0.411 181 Y N 0.090 120.198 120.300 -0.321 0.000 2.320 181 Y HA 0.436 4.986 4.550 -0.000 0.000 0.324 181 Y C 0.348 176.086 175.900 -0.271 0.000 1.190 181 Y CA -0.122 57.710 58.100 -0.446 0.000 1.215 181 Y CB 1.961 39.845 38.460 -0.959 0.000 1.221 181 Y HN 0.360 nan 8.280 nan 0.000 0.486 182 T N 4.982 119.613 114.554 0.129 0.000 2.841 182 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 182 T C -1.422 173.455 174.700 0.296 0.000 0.991 182 T CA -0.635 61.604 62.100 0.231 0.000 0.966 182 T CB 0.672 69.617 68.868 0.129 0.000 0.962 182 T HN 0.513 nan 8.240 nan 0.000 0.438 183 L N 3.214 124.647 121.223 0.349 0.000 2.422 183 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 183 L C -0.778 176.217 176.870 0.208 0.000 0.984 183 L CA -0.424 54.586 54.840 0.284 0.000 0.819 183 L CB 1.888 44.132 42.059 0.309 0.000 1.330 183 L HN 0.754 nan 8.230 nan 0.000 0.410 184 S N 2.155 117.989 115.700 0.224 0.000 2.548 184 S HA 0.774 5.244 4.470 -0.000 0.000 0.286 184 S C -0.870 173.944 174.600 0.356 0.000 1.098 184 S CA -0.638 57.698 58.200 0.227 0.000 0.930 184 S CB 1.911 65.205 63.200 0.157 0.000 1.070 184 S HN 0.679 nan 8.310 nan 0.000 0.480 185 S N 0.728 116.630 115.700 0.337 0.000 2.638 185 S HA 0.903 5.373 4.470 -0.000 0.000 0.302 185 S C -0.760 174.151 174.600 0.518 0.000 1.096 185 S CA -0.219 58.240 58.200 0.433 0.000 0.953 185 S CB 1.466 64.882 63.200 0.360 0.000 1.107 185 S HN 1.633 nan 8.310 nan 0.000 0.503 186 S N 0.972 116.953 115.700 0.468 0.000 2.588 186 S HA 0.828 5.298 4.470 -0.000 0.000 0.275 186 S C -1.372 173.233 174.600 0.008 0.000 1.130 186 S CA -0.606 57.756 58.200 0.270 0.000 0.855 186 S CB 1.358 64.737 63.200 0.298 0.000 1.116 186 S HN 1.239 nan 8.310 nan 0.000 0.472 187 V N 1.212 120.969 119.914 -0.262 0.000 3.012 187 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 187 V C -1.457 174.461 176.094 -0.293 0.000 1.166 187 V CA -0.070 61.967 62.300 -0.438 0.000 0.974 187 V CB 2.247 33.443 31.823 -1.045 0.000 1.040 187 V HN 1.179 nan 8.190 nan 0.000 0.428 188 T N 5.190 119.624 114.554 -0.200 0.000 2.879 188 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 188 T C -0.702 173.931 174.700 -0.111 0.000 0.993 188 T CA -0.271 61.754 62.100 -0.125 0.000 0.975 188 T CB 1.387 70.228 68.868 -0.045 0.000 0.981 188 T HN 1.238 nan 8.240 nan 0.000 0.439 189 V N 0.284 120.145 119.914 -0.087 0.000 3.141 189 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 189 V C 0.373 176.473 176.094 0.009 0.000 1.157 189 V CA -1.247 61.029 62.300 -0.041 0.000 1.041 189 V CB 1.381 33.180 31.823 -0.039 0.000 1.071 189 V HN 0.918 nan 8.190 nan 0.000 0.441 190 T N -0.894 113.675 114.554 0.024 0.000 2.813 190 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 190 T C 1.041 175.783 174.700 0.069 0.000 1.036 190 T CA 0.387 62.509 62.100 0.038 0.000 1.044 190 T CB 0.886 69.770 68.868 0.028 0.000 0.993 190 T HN 0.873 nan 8.240 nan 0.000 0.535 191 S N 0.581 116.318 115.700 0.062 0.000 2.547 191 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 191 S C 2.025 176.658 174.600 0.056 0.000 0.980 191 S CA 0.668 58.910 58.200 0.071 0.000 0.941 191 S CB -0.484 62.743 63.200 0.045 0.000 0.763 191 S HN 0.915 nan 8.310 nan 0.000 0.532 192 S N 0.115 115.844 115.700 0.049 0.000 2.548 192 S HA 0.073 4.543 4.470 -0.000 0.000 0.215 192 S C 1.284 175.915 174.600 0.052 0.000 0.976 192 S CA 0.112 58.333 58.200 0.036 0.000 0.908 192 S CB -0.171 63.043 63.200 0.024 0.000 0.781 192 S HN 0.366 nan 8.310 nan 0.000 0.519 193 T N -0.155 114.451 114.554 0.087 0.000 3.014 193 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 193 T C -0.535 174.298 174.700 0.222 0.000 1.060 193 T CA -0.026 62.142 62.100 0.113 0.000 1.040 193 T CB -0.020 68.900 68.868 0.087 0.000 0.971 193 T HN 0.597 nan 8.240 nan 0.000 0.497 194 W N 2.207 123.500 121.300 -0.011 0.000 3.425 194 W HA 0.457 5.117 4.660 -0.000 0.000 0.318 194 W C -3.128 173.389 176.519 -0.003 0.000 1.201 194 W CA -2.233 55.108 57.345 -0.007 0.000 1.212 194 W CB 1.435 30.886 29.460 -0.015 0.000 1.355 194 W HN -0.252 nan 8.180 nan 0.000 0.515 195 P HA 0.185 nan 4.420 nan 0.000 0.256 195 P C 0.156 177.274 177.300 -0.302 0.000 1.689 195 P CA 0.122 62.650 63.100 -0.954 0.000 1.124 195 P CB 0.610 31.624 31.700 -1.144 0.000 1.766 196 S N 0.949 116.607 115.700 -0.070 0.000 2.578 196 S HA 0.213 4.683 4.470 -0.000 0.000 0.228 196 S C 0.527 175.150 174.600 0.038 0.000 1.022 196 S CA -0.164 58.028 58.200 -0.013 0.000 0.967 196 S CB 0.094 63.304 63.200 0.016 0.000 0.914 196 S HN 0.301 nan 8.310 nan 0.000 0.515 197 Q N 0.774 120.638 119.800 0.105 0.000 2.648 197 Q HA 0.507 4.847 4.340 -0.000 0.000 0.300 197 Q C -1.561 174.554 176.000 0.193 0.000 0.954 197 Q CA -0.862 55.015 55.803 0.123 0.000 0.757 197 Q CB 1.867 30.674 28.738 0.115 0.000 1.482 197 Q HN 0.354 nan 8.270 nan 0.000 0.437 198 S N 0.549 116.341 115.700 0.154 0.000 2.457 198 S HA 0.745 5.215 4.470 -0.000 0.000 0.289 198 S C -0.394 174.307 174.600 0.169 0.000 1.163 198 S CA -0.497 57.808 58.200 0.175 0.000 1.078 198 S CB 0.105 63.376 63.200 0.119 0.000 0.987 198 S HN 0.448 nan 8.310 nan 0.000 0.482 199 I N 2.357 123.045 120.570 0.196 0.000 2.569 199 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 199 I C -0.504 175.717 176.117 0.174 0.000 1.088 199 I CA -0.431 60.959 61.300 0.150 0.000 1.047 199 I CB 2.703 40.736 38.000 0.056 0.000 1.237 199 I HN 0.597 nan 8.210 nan 0.000 0.421 200 T N 3.513 118.184 114.554 0.196 0.000 2.956 200 T HA 0.208 4.558 4.350 -0.000 0.000 0.312 200 T C -0.873 173.878 174.700 0.085 0.000 1.151 200 T CA -0.390 61.804 62.100 0.157 0.000 1.024 200 T CB 1.891 70.807 68.868 0.080 0.000 1.140 200 T HN 0.739 nan 8.240 nan 0.000 0.473 201 c N 3.107 121.639 118.600 -0.114 0.000 2.652 201 c HA 0.530 5.100 4.570 -0.000 0.000 0.412 201 c C 0.036 173.903 174.090 -0.372 0.000 1.294 201 c CA -0.229 55.731 56.329 -0.615 0.000 2.127 201 c CB -1.235 40.816 42.510 -0.766 0.000 2.691 201 c HN 0.926 nan 8.230 nan 0.000 0.615 202 N N 3.117 121.561 118.700 -0.427 0.000 2.461 202 N HA 0.592 5.332 4.740 -0.000 0.000 0.284 202 N C -1.358 173.997 175.510 -0.259 0.000 1.049 202 N CA -0.621 52.274 53.050 -0.258 0.000 0.889 202 N CB 1.976 40.357 38.487 -0.177 0.000 1.365 202 N HN 0.544 nan 8.380 nan 0.000 0.499 203 V N 0.919 120.709 119.914 -0.208 0.000 2.769 203 V HA 0.933 5.053 4.120 -0.000 0.000 0.312 203 V C -0.388 175.620 176.094 -0.143 0.000 1.058 203 V CA -0.754 61.428 62.300 -0.196 0.000 0.952 203 V CB 1.684 33.381 31.823 -0.211 0.000 1.019 203 V HN 0.767 nan 8.190 nan 0.000 0.445 204 A N 1.755 124.495 122.820 -0.133 0.000 2.456 204 A HA 0.591 4.911 4.320 -0.000 0.000 0.288 204 A C -1.195 176.348 177.584 -0.068 0.000 1.042 204 A CA -0.465 51.519 52.037 -0.088 0.000 0.738 204 A CB 1.019 19.966 19.000 -0.088 0.000 1.266 204 A HN 0.920 nan 8.150 nan 0.000 0.407 205 H N 4.755 123.744 119.070 -0.135 0.000 2.595 205 H HA 0.322 4.878 4.556 -0.000 0.000 0.313 205 H C -2.169 173.112 175.328 -0.077 0.000 1.023 205 H CA -1.737 54.236 56.048 -0.124 0.000 1.218 205 H CB 2.039 31.734 29.762 -0.112 0.000 1.403 205 H HN 0.336 nan 8.280 nan 0.000 0.477 206 P HA -0.200 nan 4.420 nan 0.000 0.215 206 P C 1.204 178.420 177.300 -0.141 0.000 1.163 206 P CA 2.206 65.176 63.100 -0.218 0.000 0.894 206 P CB 0.204 31.748 31.700 -0.259 0.000 0.791 207 A N 0.227 122.923 122.820 -0.207 0.000 1.829 207 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 207 A C 2.319 179.985 177.584 0.137 0.000 1.207 207 A CA 2.941 54.985 52.037 0.012 0.000 0.622 207 A CB -1.804 17.256 19.000 0.101 0.000 0.846 207 A HN 0.337 nan 8.150 nan 0.000 0.447 208 S N -0.574 115.327 115.700 0.336 0.000 2.584 208 S HA 0.033 4.503 4.470 -0.000 0.000 0.240 208 S C 0.743 175.407 174.600 0.107 0.000 0.975 208 S CA 0.958 59.272 58.200 0.190 0.000 0.949 208 S CB -0.810 62.471 63.200 0.135 0.000 0.761 208 S HN 0.995 nan 8.310 nan 0.000 0.536 209 S N 0.578 116.330 115.700 0.087 0.000 3.521 209 S HA -0.163 4.307 4.470 -0.000 0.000 0.362 209 S C 0.241 174.855 174.600 0.024 0.000 1.044 209 S CA 1.091 59.310 58.200 0.031 0.000 1.091 209 S CB -2.383 60.828 63.200 0.018 0.000 0.908 209 S HN 0.886 nan 8.310 nan 0.000 0.473 210 T N -0.295 114.282 114.554 0.038 0.000 2.945 210 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 210 T C 0.487 175.177 174.700 -0.016 0.000 1.025 210 T CA -0.598 61.506 62.100 0.006 0.000 1.039 210 T CB 0.936 69.802 68.868 -0.003 0.000 1.068 210 T HN 0.314 nan 8.240 nan 0.000 0.497 211 K N 1.645 122.024 120.400 -0.035 0.000 2.603 211 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 211 K C -0.188 176.373 176.600 -0.064 0.000 1.279 211 K CA -0.263 55.993 56.287 -0.052 0.000 1.056 211 K CB 0.851 33.325 32.500 -0.043 0.000 1.062 211 K HN 0.343 nan 8.250 nan 0.000 0.606 212 V N 3.366 123.243 119.914 -0.063 0.000 3.178 212 V HA -0.022 4.098 4.120 -0.000 0.000 0.306 212 V C 0.286 176.326 176.094 -0.090 0.000 1.107 212 V CA 0.472 62.733 62.300 -0.066 0.000 1.195 212 V CB 0.364 32.149 31.823 -0.064 0.000 0.993 212 V HN 0.441 nan 8.190 nan 0.000 0.493 213 D N 1.430 121.783 120.400 -0.080 0.000 2.665 213 D HA 0.476 5.116 4.640 -0.000 0.000 0.287 213 D C -1.396 174.868 176.300 -0.060 0.000 1.266 213 D CA -0.984 52.960 54.000 -0.093 0.000 0.830 213 D CB 2.248 42.986 40.800 -0.103 0.000 1.356 213 D HN 0.285 nan 8.370 nan 0.000 0.437 214 K N 0.098 120.467 120.400 -0.052 0.000 2.397 214 K HA 0.359 4.679 4.320 -0.000 0.000 0.253 214 K C -0.613 176.004 176.600 0.028 0.000 0.932 214 K CA -0.694 55.591 56.287 -0.003 0.000 0.795 214 K CB 2.485 34.993 32.500 0.013 0.000 1.159 214 K HN 0.365 nan 8.250 nan 0.000 0.424 215 K N 3.722 124.155 120.400 0.056 0.000 2.298 215 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 215 K C -0.149 176.528 176.600 0.127 0.000 1.032 215 K CA -0.497 55.844 56.287 0.091 0.000 0.958 215 K CB 0.497 33.052 32.500 0.092 0.000 0.978 215 K HN 0.450 nan 8.250 nan 0.000 0.472 216 I N 4.067 124.732 120.570 0.158 0.000 2.588 216 I HA 0.074 4.244 4.170 -0.000 0.000 0.283 216 I C 0.303 176.595 176.117 0.291 0.000 1.119 216 I CA 0.393 61.803 61.300 0.183 0.000 1.419 216 I CB 0.619 38.670 38.000 0.085 0.000 1.394 216 I HN 0.692 nan 8.210 nan 0.000 0.562 217 E N 6.361 126.739 120.200 0.298 0.000 2.340 217 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 217 E C -2.408 174.398 176.600 0.342 0.000 0.891 217 E CA -1.737 54.844 56.400 0.302 0.000 0.757 217 E CB 1.678 31.481 29.700 0.171 0.000 1.231 217 E HN 0.278 nan 8.360 nan 0.000 0.439 218 P HA 0.333 nan 4.420 nan 0.000 0.274 218 P C -0.255 177.109 177.300 0.106 0.000 1.256 218 P CA -0.357 62.837 63.100 0.157 0.000 0.795 218 P CB 0.950 32.593 31.700 -0.095 0.000 1.038 219 R N 0.000 120.551 120.500 0.085 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.136 56.100 0.059 0.000 0.921 219 R CB 0.000 30.341 30.300 0.068 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535