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 3bbf_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.537 177.584 -0.078 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 N N 1.945 120.613 118.700 -0.054 0.000 2.602 3 N HA 0.334 5.074 4.740 0.001 0.000 0.238 3 N C -0.521 174.966 175.510 -0.037 0.000 1.084 3 N CA -0.053 52.969 53.050 -0.046 0.000 0.952 3 N CB -0.347 38.122 38.487 -0.030 0.000 1.244 3 N HN 0.589 nan 8.380 nan 0.000 0.512 4 L N 1.236 122.430 121.223 -0.048 0.000 2.461 4 L HA 0.115 4.456 4.340 0.001 0.000 0.272 4 L C 1.280 178.152 176.870 0.004 0.000 1.197 4 L CA -0.174 54.650 54.840 -0.026 0.000 0.836 4 L CB 0.446 42.485 42.059 -0.033 0.000 1.105 4 L HN 0.445 nan 8.230 nan 0.000 0.477 5 E N 1.924 122.139 120.200 0.026 0.000 2.467 5 E HA 0.009 4.360 4.350 0.001 0.000 0.264 5 E C -0.774 175.844 176.600 0.029 0.000 1.020 5 E CA 0.011 56.430 56.400 0.032 0.000 0.945 5 E CB 0.589 30.315 29.700 0.044 0.000 0.942 5 E HN 0.367 nan 8.360 nan 0.000 0.449 6 R N 1.483 121.999 120.500 0.027 0.000 2.807 6 R HA 0.469 4.810 4.340 0.001 0.000 0.276 6 R C -0.815 175.515 176.300 0.049 0.000 0.979 6 R CA -0.640 55.478 56.100 0.029 0.000 0.928 6 R CB 2.249 32.562 30.300 0.021 0.000 1.191 6 R HN 0.401 nan 8.270 nan 0.000 0.471 7 T N 0.717 115.306 114.554 0.059 0.000 2.906 7 T HA 0.520 4.871 4.350 0.001 0.000 0.295 7 T C -1.629 173.173 174.700 0.170 0.000 1.075 7 T CA -0.621 61.542 62.100 0.104 0.000 1.005 7 T CB 0.657 69.557 68.868 0.052 0.000 1.136 7 T HN 0.358 nan 8.240 nan 0.000 0.498 8 F N 5.728 125.725 119.950 0.079 0.000 2.391 8 F HA 0.632 5.159 4.527 0.001 0.000 0.359 8 F C -0.866 174.988 175.800 0.091 0.000 1.122 8 F CA -1.275 56.774 58.000 0.082 0.000 1.120 8 F CB 0.319 39.383 39.000 0.106 0.000 1.142 8 F HN 0.294 nan 8.300 nan 0.000 0.483 9 I N 6.013 126.188 120.570 -0.659 0.000 2.433 9 I HA 0.560 4.731 4.170 0.001 0.000 0.292 9 I C -0.340 175.218 176.117 -0.932 0.000 1.001 9 I CA -0.858 60.077 61.300 -0.609 0.000 1.119 9 I CB 1.047 38.799 38.000 -0.413 0.000 1.289 9 I HN 0.714 nan 8.210 nan 0.000 0.438 10 A N 7.372 129.776 122.820 -0.693 0.000 2.356 10 A HA 0.768 5.088 4.320 0.001 0.000 0.310 10 A C -0.525 176.942 177.584 -0.195 0.000 1.075 10 A CA -0.548 51.172 52.037 -0.529 0.000 0.746 10 A CB 0.998 19.597 19.000 -0.668 0.000 1.221 10 A HN 0.637 nan 8.150 nan 0.000 0.443 11 I N 2.915 123.416 120.570 -0.115 0.000 2.337 11 I HA 0.139 4.309 4.170 0.001 0.000 0.291 11 I C 0.548 176.661 176.117 -0.008 0.000 1.046 11 I CA -0.139 61.151 61.300 -0.017 0.000 1.324 11 I CB 0.896 38.908 38.000 0.020 0.000 1.409 11 I HN 0.647 nan 8.210 nan 0.000 0.494 12 K N 7.305 127.719 120.400 0.023 0.000 2.149 12 K HA 0.149 4.469 4.320 0.001 0.000 0.245 12 K C -1.528 175.076 176.600 0.008 0.000 1.024 12 K CA -1.177 55.108 56.287 -0.003 0.000 0.899 12 K CB 0.262 32.806 32.500 0.075 0.000 1.038 12 K HN 0.235 nan 8.250 nan 0.000 0.496 13 P HA -0.228 nan 4.420 nan 0.000 0.217 13 P C 0.458 177.815 177.300 0.096 0.000 1.148 13 P CA 1.407 64.504 63.100 -0.004 0.000 0.828 13 P CB 0.058 31.713 31.700 -0.074 0.000 0.783 14 D N -0.918 119.597 120.400 0.191 0.000 2.144 14 D HA -0.111 4.529 4.640 0.001 0.000 0.199 14 D C 2.216 178.577 176.300 0.100 0.000 0.984 14 D CA 1.683 55.788 54.000 0.174 0.000 0.834 14 D CB -1.548 39.384 40.800 0.221 0.000 0.955 14 D HN 0.153 nan 8.370 nan 0.000 0.465 15 G N 1.029 109.884 108.800 0.091 0.000 2.418 15 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 15 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 15 G C 1.930 176.849 174.900 0.030 0.000 1.158 15 G CA 1.312 46.436 45.100 0.041 0.000 0.771 15 G HN 0.301 nan 8.290 nan 0.000 0.545 16 V N 0.494 120.449 119.914 0.069 0.000 2.295 16 V HA -0.196 3.925 4.120 0.001 0.000 0.246 16 V C 2.961 179.097 176.094 0.070 0.000 1.049 16 V CA 1.891 64.248 62.300 0.094 0.000 1.024 16 V CB -0.452 31.483 31.823 0.186 0.000 0.648 16 V HN 0.314 nan 8.190 nan 0.000 0.447 17 Q N -0.040 119.802 119.800 0.070 0.000 2.167 17 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 17 Q C 2.242 178.262 176.000 0.033 0.000 0.970 17 Q CA 1.148 56.985 55.803 0.057 0.000 0.855 17 Q CB -0.228 28.548 28.738 0.064 0.000 0.911 17 Q HN 0.597 nan 8.270 nan 0.000 0.438 18 R N -0.404 120.109 120.500 0.021 0.000 2.313 18 R HA 0.090 4.431 4.340 0.001 0.000 0.199 18 R C 0.760 177.038 176.300 -0.037 0.000 0.958 18 R CA 0.495 56.592 56.100 -0.004 0.000 1.047 18 R CB 0.176 30.473 30.300 -0.005 0.000 0.955 18 R HN 0.312 nan 8.270 nan 0.000 0.481 19 G N 1.237 110.018 108.800 -0.033 0.000 2.198 19 G HA2 -0.245 3.715 3.960 0.001 0.000 0.257 19 G HA3 -0.245 3.715 3.960 0.001 0.000 0.257 19 G C 0.321 175.163 174.900 -0.097 0.000 1.042 19 G CA -0.138 44.933 45.100 -0.049 0.000 0.791 19 G HN 0.325 nan 8.290 nan 0.000 0.502 20 L N -0.292 120.855 121.223 -0.127 0.000 2.769 20 L HA 0.189 4.530 4.340 0.001 0.000 0.240 20 L C 2.419 179.217 176.870 -0.121 0.000 1.163 20 L CA -0.239 54.470 54.840 -0.218 0.000 0.962 20 L CB 0.383 42.220 42.059 -0.369 0.000 1.258 20 L HN 0.188 nan 8.230 nan 0.000 0.513 21 V N 0.597 120.476 119.914 -0.058 0.000 2.261 21 V HA -0.203 3.917 4.120 0.001 0.000 0.246 21 V C 2.602 178.699 176.094 0.005 0.000 1.047 21 V CA 2.332 64.623 62.300 -0.016 0.000 1.015 21 V CB -0.994 30.815 31.823 -0.024 0.000 0.642 21 V HN 0.592 nan 8.190 nan 0.000 0.446 22 G N -0.704 108.089 108.800 -0.012 0.000 2.421 22 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 22 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 22 G C 1.460 176.379 174.900 0.032 0.000 1.171 22 G CA 0.884 45.993 45.100 0.016 0.000 0.775 22 G HN 0.558 nan 8.290 nan 0.000 0.543 23 E N -0.004 120.191 120.200 -0.009 0.000 2.097 23 E HA -0.135 4.216 4.350 0.001 0.000 0.196 23 E C 2.525 179.163 176.600 0.063 0.000 1.000 23 E CA 0.883 57.287 56.400 0.005 0.000 0.804 23 E CB -0.177 29.463 29.700 -0.100 0.000 0.740 23 E HN 0.508 nan 8.360 nan 0.000 0.454 24 I N 0.757 121.361 120.570 0.057 0.000 2.202 24 I HA -0.263 3.907 4.170 0.001 0.000 0.242 24 I C 2.415 178.672 176.117 0.233 0.000 1.091 24 I CA 0.942 62.333 61.300 0.151 0.000 1.368 24 I CB -0.187 37.889 38.000 0.127 0.000 1.058 24 I HN 0.091 nan 8.210 nan 0.000 0.410 25 I N 0.751 121.441 120.570 0.199 0.000 2.208 25 I HA -0.345 3.826 4.170 0.001 0.000 0.245 25 I C 2.652 178.911 176.117 0.237 0.000 1.097 25 I CA 1.435 62.905 61.300 0.283 0.000 1.363 25 I CB -0.410 37.759 38.000 0.282 0.000 1.051 25 I HN 0.221 nan 8.210 nan 0.000 0.413 26 K N 1.204 121.697 120.400 0.156 0.000 2.103 26 K HA -0.216 4.104 4.320 0.001 0.000 0.207 26 K C 2.277 178.905 176.600 0.047 0.000 1.048 26 K CA 1.520 57.869 56.287 0.104 0.000 0.930 26 K CB -0.035 32.508 32.500 0.072 0.000 0.716 26 K HN 0.263 nan 8.250 nan 0.000 0.444 27 R N -0.704 119.811 120.500 0.025 0.000 2.092 27 R HA -0.096 4.245 4.340 0.001 0.000 0.231 27 R C 2.285 178.428 176.300 -0.262 0.000 1.119 27 R CA 1.534 57.568 56.100 -0.111 0.000 0.970 27 R CB -0.286 29.938 30.300 -0.127 0.000 0.864 27 R HN 0.197 nan 8.270 nan 0.000 0.440 28 F N 1.135 120.911 119.950 -0.289 0.000 2.113 28 F HA -0.119 4.409 4.527 0.001 0.000 0.297 28 F C 2.368 177.983 175.800 -0.309 0.000 1.103 28 F CA 1.273 58.965 58.000 -0.514 0.000 1.248 28 F CB -0.181 37.896 39.000 -1.539 0.000 0.999 28 F HN 0.017 nan 8.300 nan 0.000 0.475 29 E N 0.134 120.361 120.200 0.045 0.000 2.058 29 E HA -0.292 4.058 4.350 0.001 0.000 0.194 29 E C 2.241 178.872 176.600 0.052 0.000 0.997 29 E CA 1.608 58.128 56.400 0.200 0.000 0.801 29 E CB -0.384 29.462 29.700 0.244 0.000 0.746 29 E HN 0.598 nan 8.360 nan 0.000 0.450 30 Q N 0.928 120.711 119.800 -0.028 0.000 2.230 30 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 30 Q C 1.892 177.793 176.000 -0.164 0.000 0.963 30 Q CA 1.209 56.969 55.803 -0.072 0.000 0.866 30 Q CB -0.130 28.566 28.738 -0.070 0.000 0.931 30 Q HN -0.078 nan 8.270 nan 0.000 0.452 31 K N 0.856 121.086 120.400 -0.282 0.000 2.283 31 K HA -0.041 4.280 4.320 0.001 0.000 0.202 31 K C 1.064 177.345 176.600 -0.532 0.000 1.048 31 K CA 1.524 57.517 56.287 -0.491 0.000 0.948 31 K CB -0.329 31.686 32.500 -0.808 0.000 0.742 31 K HN 0.517 nan 8.250 nan 0.000 0.458 32 G N -1.444 107.158 108.800 -0.331 0.000 2.168 32 G HA2 -0.185 3.776 3.960 0.001 0.000 0.197 32 G HA3 -0.185 3.776 3.960 0.001 0.000 0.197 32 G C -0.192 174.722 174.900 0.024 0.000 0.997 32 G CA -0.140 44.865 45.100 -0.159 0.000 0.658 32 G HN 0.114 nan 8.290 nan 0.000 0.513 33 F N 0.947 121.006 119.950 0.181 0.000 2.450 33 F HA 0.583 5.110 4.527 0.001 0.000 0.339 33 F C 1.178 177.259 175.800 0.468 0.000 1.146 33 F CA -0.861 57.337 58.000 0.331 0.000 1.267 33 F CB 0.639 39.863 39.000 0.372 0.000 1.178 33 F HN 0.135 nan 8.300 nan 0.000 0.585 34 R N 2.588 123.455 120.500 0.612 0.000 2.294 34 R HA 0.455 4.796 4.340 0.001 0.000 0.319 34 R C -1.132 175.284 176.300 0.194 0.000 0.984 34 R CA -1.050 55.254 56.100 0.340 0.000 0.861 34 R CB 0.811 31.141 30.300 0.050 0.000 1.104 34 R HN 0.598 nan 8.270 nan 0.000 0.451 35 L N 5.935 127.121 121.223 -0.062 0.000 2.477 35 L HA 0.051 4.391 4.340 0.001 0.000 0.272 35 L C 0.154 176.869 176.870 -0.257 0.000 1.157 35 L CA 0.606 55.031 54.840 -0.691 0.000 0.889 35 L CB 1.401 43.023 42.059 -0.729 0.000 1.158 35 L HN 0.653 nan 8.230 nan 0.000 0.473 36 V N 4.697 124.391 119.914 -0.367 0.000 2.795 36 V HA 0.465 4.585 4.120 0.001 0.000 0.243 36 V C 0.751 176.696 176.094 -0.249 0.000 1.069 36 V CA 0.838 63.016 62.300 -0.204 0.000 1.089 36 V CB -0.279 31.422 31.823 -0.204 0.000 0.756 36 V HN 0.915 nan 8.190 nan 0.000 0.471 37 A N 0.042 122.610 122.820 -0.420 0.000 2.589 37 A HA 0.845 5.166 4.320 0.001 0.000 0.296 37 A C -1.146 176.258 177.584 -0.300 0.000 1.062 37 A CA -0.344 51.431 52.037 -0.438 0.000 0.686 37 A CB 2.059 20.470 19.000 -0.981 0.000 1.282 37 A HN 0.167 nan 8.150 nan 0.000 0.404 38 M N 2.175 121.778 119.600 0.005 0.000 2.365 38 M HA 0.552 5.033 4.480 0.001 0.000 0.288 38 M C -1.647 174.815 176.300 0.271 0.000 1.152 38 M CA -0.300 55.093 55.300 0.155 0.000 0.948 38 M CB 1.910 34.506 32.600 -0.007 0.000 1.729 38 M HN 0.917 nan 8.290 nan 0.000 0.487 39 K N 2.203 122.789 120.400 0.311 0.000 2.499 39 K HA 0.681 5.001 4.320 0.001 0.000 0.277 39 K C -2.140 174.616 176.600 0.260 0.000 1.025 39 K CA -0.857 55.571 56.287 0.235 0.000 0.900 39 K CB 2.206 34.819 32.500 0.187 0.000 1.494 39 K HN 0.484 nan 8.250 nan 0.000 0.442 40 F N 2.300 122.278 119.950 0.047 0.000 2.507 40 F HA 0.628 5.156 4.527 0.001 0.000 0.328 40 F C -1.495 174.320 175.800 0.025 0.000 1.136 40 F CA -0.837 57.181 58.000 0.031 0.000 0.930 40 F CB 1.348 40.362 39.000 0.022 0.000 1.166 40 F HN 0.658 nan 8.300 nan 0.000 0.436 41 L N 3.583 124.614 121.223 -0.319 0.000 2.710 41 L HA 0.602 4.942 4.340 0.001 0.000 0.260 41 L C -1.726 174.962 176.870 -0.304 0.000 0.993 41 L CA -1.168 53.511 54.840 -0.267 0.000 0.877 41 L CB 2.085 44.089 42.059 -0.092 0.000 1.461 41 L HN 0.646 nan 8.230 nan 0.000 0.413 42 R N 2.109 122.463 120.500 -0.243 0.000 2.196 42 R HA 0.695 5.035 4.340 0.001 0.000 0.340 42 R C -0.288 175.923 176.300 -0.148 0.000 1.043 42 R CA 0.055 56.041 56.100 -0.189 0.000 0.883 42 R CB 1.244 31.448 30.300 -0.160 0.000 1.078 42 R HN 0.892 nan 8.270 nan 0.000 0.462 43 A N 3.558 126.281 122.820 -0.161 0.000 2.401 43 A HA 0.192 4.513 4.320 0.001 0.000 0.259 43 A C 0.311 177.795 177.584 -0.167 0.000 1.103 43 A CA -0.269 51.621 52.037 -0.244 0.000 0.789 43 A CB 0.480 19.202 19.000 -0.464 0.000 1.035 43 A HN 0.906 nan 8.150 nan 0.000 0.491 44 S N 1.933 117.565 115.700 -0.114 0.000 2.576 44 S HA 0.068 4.539 4.470 0.001 0.000 0.272 44 S C 0.728 175.292 174.600 -0.061 0.000 1.352 44 S CA 0.312 58.470 58.200 -0.071 0.000 1.021 44 S CB 0.431 63.601 63.200 -0.051 0.000 0.887 44 S HN 0.720 nan 8.310 nan 0.000 0.542 45 E N 0.652 120.826 120.200 -0.044 0.000 2.130 45 E HA -0.243 4.107 4.350 0.001 0.000 0.196 45 E C 1.784 178.384 176.600 0.001 0.000 0.998 45 E CA 1.645 58.029 56.400 -0.027 0.000 0.806 45 E CB -0.146 29.542 29.700 -0.019 0.000 0.738 45 E HN 0.866 nan 8.360 nan 0.000 0.459 46 E N 0.490 120.689 120.200 -0.001 0.000 2.072 46 E HA -0.191 4.160 4.350 0.001 0.000 0.190 46 E C 1.825 178.433 176.600 0.014 0.000 0.982 46 E CA 1.356 57.761 56.400 0.008 0.000 0.803 46 E CB -0.265 29.422 29.700 -0.022 0.000 0.755 46 E HN 0.433 nan 8.360 nan 0.000 0.453 47 H N -0.501 118.466 119.070 -0.171 0.000 2.353 47 H HA -0.110 4.446 4.556 0.001 0.000 0.298 47 H C 1.952 177.134 175.328 -0.243 0.000 1.103 47 H CA 1.607 57.473 56.048 -0.303 0.000 1.293 47 H CB 0.043 29.530 29.762 -0.459 0.000 1.372 47 H HN 0.186 nan 8.280 nan 0.000 0.501 48 L N 0.264 121.480 121.223 -0.011 0.000 2.072 48 L HA -0.132 4.209 4.340 0.001 0.000 0.205 48 L C 2.605 179.601 176.870 0.210 0.000 1.079 48 L CA 1.058 55.925 54.840 0.044 0.000 0.752 48 L CB -0.249 41.821 42.059 0.019 0.000 0.906 48 L HN 0.229 nan 8.230 nan 0.000 0.436 49 K N -0.358 120.154 120.400 0.187 0.000 2.032 49 K HA -0.219 4.102 4.320 0.001 0.000 0.209 49 K C 2.262 179.046 176.600 0.306 0.000 1.048 49 K CA 1.328 57.825 56.287 0.350 0.000 0.927 49 K CB -0.112 32.552 32.500 0.273 0.000 0.712 49 K HN 0.248 nan 8.250 nan 0.000 0.441 50 Q N -0.156 119.740 119.800 0.161 0.000 2.084 50 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 50 Q C 2.095 178.163 176.000 0.113 0.000 0.978 50 Q CA 1.608 57.467 55.803 0.094 0.000 0.844 50 Q CB -0.545 28.192 28.738 -0.000 0.000 0.898 50 Q HN 0.498 nan 8.270 nan 0.000 0.426 51 H N -0.425 118.661 119.070 0.026 0.000 2.319 51 H HA -0.166 4.391 4.556 0.001 0.000 0.299 51 H C 0.332 175.631 175.328 -0.048 0.000 1.092 51 H CA 1.608 57.626 56.048 -0.050 0.000 1.302 51 H CB -0.033 29.637 29.762 -0.152 0.000 1.373 51 H HN 0.157 nan 8.280 nan 0.000 0.497 52 Y N -0.530 119.913 120.300 0.238 0.000 2.746 52 Y HA 0.152 4.703 4.550 0.001 0.000 0.312 52 Y C 1.393 177.459 175.900 0.277 0.000 1.117 52 Y CA -0.428 57.834 58.100 0.270 0.000 1.324 52 Y CB -0.290 38.435 38.460 0.442 0.000 1.173 52 Y HN 0.261 nan 8.280 nan 0.000 0.529 53 I N 1.423 122.143 120.570 0.250 0.000 2.286 53 I HA -0.287 3.883 4.170 0.001 0.000 0.248 53 I C 2.295 178.415 176.117 0.006 0.000 1.115 53 I CA 1.774 63.140 61.300 0.110 0.000 1.392 53 I CB -0.255 37.779 38.000 0.057 0.000 1.065 53 I HN 0.390 nan 8.210 nan 0.000 0.418 54 D N 0.153 120.588 120.400 0.060 0.000 2.310 54 D HA -0.198 4.442 4.640 0.001 0.000 0.212 54 D C 1.614 177.911 176.300 -0.005 0.000 0.965 54 D CA 1.031 55.046 54.000 0.025 0.000 0.879 54 D CB -0.379 40.459 40.800 0.064 0.000 0.921 54 D HN 0.446 nan 8.370 nan 0.000 0.510 55 L N 0.449 121.685 121.223 0.022 0.000 2.628 55 L HA 0.139 4.479 4.340 0.001 0.000 0.229 55 L C 2.377 178.962 176.870 -0.475 0.000 1.137 55 L CA -0.213 54.592 54.840 -0.058 0.000 0.909 55 L CB -0.089 42.089 42.059 0.197 0.000 1.137 55 L HN -0.022 nan 8.230 nan 0.000 0.470 56 K N -0.433 119.484 120.400 -0.804 0.000 2.152 56 K HA -0.164 4.156 4.320 0.001 0.000 0.206 56 K C 0.629 176.695 176.600 -0.890 0.000 1.048 56 K CA 1.555 56.879 56.287 -1.606 0.000 0.933 56 K CB -0.094 31.849 32.500 -0.928 0.000 0.721 56 K HN 0.226 nan 8.250 nan 0.000 0.447 57 D N 0.649 120.769 120.400 -0.467 0.000 2.339 57 D HA 0.035 4.675 4.640 0.001 0.000 0.217 57 D C 0.030 176.190 176.300 -0.233 0.000 1.050 57 D CA 0.127 53.964 54.000 -0.270 0.000 0.856 57 D CB 0.246 40.941 40.800 -0.175 0.000 0.922 57 D HN 0.129 nan 8.370 nan 0.000 0.518 58 R N 1.552 121.856 120.500 -0.326 0.000 2.594 58 R HA 0.119 4.459 4.340 0.001 0.000 0.272 58 R C -1.410 174.682 176.300 -0.348 0.000 1.074 58 R CA -1.301 54.560 56.100 -0.397 0.000 1.105 58 R CB -0.068 29.757 30.300 -0.792 0.000 1.008 58 R HN -0.041 nan 8.270 nan 0.000 0.472 59 P HA -0.121 nan 4.420 nan 0.000 0.220 59 P C 0.919 178.231 177.300 0.019 0.000 1.148 59 P CA 1.276 64.349 63.100 -0.046 0.000 0.803 59 P CB -0.096 31.625 31.700 0.035 0.000 0.782 60 F N -3.368 116.638 119.950 0.092 0.000 2.797 60 F HA 0.236 4.764 4.527 0.001 0.000 0.302 60 F C 1.903 177.762 175.800 0.098 0.000 1.130 60 F CA -0.715 57.328 58.000 0.072 0.000 1.387 60 F CB -1.553 37.470 39.000 0.039 0.000 1.107 60 F HN -0.259 nan 8.300 nan 0.000 0.577 61 F N 3.198 122.977 119.950 -0.284 0.000 2.095 61 F HA 0.002 4.530 4.527 0.001 0.000 0.298 61 F C -0.630 175.183 175.800 0.021 0.000 1.104 61 F CA 1.382 59.290 58.000 -0.153 0.000 1.232 61 F CB -1.646 37.215 39.000 -0.231 0.000 0.987 61 F HN -0.093 nan 8.300 nan 0.000 0.475 62 P HA -0.152 nan 4.420 nan 0.000 0.214 62 P C 1.811 179.091 177.300 -0.033 0.000 1.163 62 P CA 2.459 65.548 63.100 -0.019 0.000 0.889 62 P CB -0.667 31.073 31.700 0.067 0.000 0.790 63 G N -0.098 108.727 108.800 0.041 0.000 2.440 63 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 63 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 63 G C 1.497 176.456 174.900 0.098 0.000 1.154 63 G CA 0.781 45.922 45.100 0.068 0.000 0.767 63 G HN 0.231 nan 8.290 nan 0.000 0.552 64 L N 0.916 122.201 121.223 0.104 0.000 2.013 64 L HA -0.086 4.254 4.340 0.001 0.000 0.212 64 L C 2.894 179.787 176.870 0.038 0.000 1.073 64 L CA 1.712 56.634 54.840 0.135 0.000 0.753 64 L CB -0.735 41.371 42.059 0.077 0.000 0.890 64 L HN 0.094 nan 8.230 nan 0.000 0.432 65 V N -0.173 119.641 119.914 -0.167 0.000 2.343 65 V HA -0.236 3.885 4.120 0.001 0.000 0.247 65 V C 2.730 178.790 176.094 -0.057 0.000 1.051 65 V CA 1.726 63.929 62.300 -0.162 0.000 1.036 65 V CB -0.763 30.861 31.823 -0.333 0.000 0.654 65 V HN 0.414 nan 8.190 nan 0.000 0.451 66 K N -0.243 120.146 120.400 -0.018 0.000 2.057 66 K HA -0.190 4.130 4.320 0.001 0.000 0.207 66 K C 2.152 178.794 176.600 0.069 0.000 1.049 66 K CA 1.924 58.224 56.287 0.021 0.000 0.931 66 K CB -0.767 31.754 32.500 0.035 0.000 0.714 66 K HN 0.670 nan 8.250 nan 0.000 0.440 67 Y N 1.233 121.527 120.300 -0.010 0.000 2.145 67 Y HA -0.145 4.405 4.550 0.001 0.000 0.286 67 Y C 1.993 177.904 175.900 0.017 0.000 1.145 67 Y CA 1.467 59.570 58.100 0.005 0.000 1.148 67 Y CB -0.305 38.161 38.460 0.009 0.000 0.981 67 Y HN -0.129 nan 8.280 nan 0.000 0.507 68 M N 0.902 120.267 119.600 -0.391 0.000 2.296 68 M HA -0.196 4.284 4.480 0.001 0.000 0.265 68 M C 1.848 178.021 176.300 -0.212 0.000 1.064 68 M CA 1.331 56.375 55.300 -0.425 0.000 1.109 68 M CB -1.258 31.248 32.600 -0.156 0.000 1.396 68 M HN 0.566 nan 8.290 nan 0.000 0.430 69 N N 0.323 118.948 118.700 -0.125 0.000 2.467 69 N HA -0.064 4.677 4.740 0.001 0.000 0.184 69 N C 1.317 176.783 175.510 -0.074 0.000 1.106 69 N CA 0.811 53.806 53.050 -0.092 0.000 0.892 69 N CB 0.354 38.804 38.487 -0.061 0.000 0.969 69 N HN 0.324 nan 8.380 nan 0.000 0.454 70 S N -1.018 114.646 115.700 -0.059 0.000 2.561 70 S HA 0.224 4.694 4.470 0.001 0.000 0.225 70 S C 0.752 175.339 174.600 -0.022 0.000 0.977 70 S CA 0.261 58.453 58.200 -0.013 0.000 0.926 70 S CB 0.281 63.512 63.200 0.051 0.000 0.769 70 S HN 0.320 nan 8.310 nan 0.000 0.533 71 G N 0.817 109.581 108.800 -0.061 0.000 2.506 71 G HA2 0.541 4.501 3.960 0.001 0.000 0.292 71 G HA3 0.541 4.501 3.960 0.001 0.000 0.292 71 G C -3.553 171.269 174.900 -0.129 0.000 1.425 71 G CA -1.184 43.878 45.100 -0.065 0.000 0.788 71 G HN 0.062 nan 8.290 nan 0.000 0.490 72 P HA 0.470 nan 4.420 nan 0.000 0.272 72 P C -0.598 176.575 177.300 -0.211 0.000 1.240 72 P CA -0.285 62.595 63.100 -0.368 0.000 0.791 72 P CB 1.792 32.943 31.700 -0.915 0.000 0.978 73 V N 1.395 121.185 119.914 -0.207 0.000 2.769 73 V HA 0.235 4.355 4.120 0.001 0.000 0.312 73 V C -0.191 175.944 176.094 0.069 0.000 1.061 73 V CA -0.927 61.343 62.300 -0.051 0.000 0.931 73 V CB 2.561 34.346 31.823 -0.062 0.000 1.010 73 V HN 0.201 nan 8.190 nan 0.000 0.433 74 V N 4.243 124.241 119.914 0.140 0.000 2.348 74 V HA 0.611 4.731 4.120 0.001 0.000 0.270 74 V C 0.481 176.577 176.094 0.003 0.000 1.037 74 V CA -0.448 61.955 62.300 0.171 0.000 0.872 74 V CB 1.060 32.979 31.823 0.161 0.000 1.002 74 V HN 0.937 nan 8.190 nan 0.000 0.464 75 A N 7.363 130.213 122.820 0.050 0.000 2.274 75 A HA 0.906 5.226 4.320 0.001 0.000 0.309 75 A C -0.325 177.405 177.584 0.242 0.000 1.226 75 A CA -0.374 51.678 52.037 0.026 0.000 0.853 75 A CB 0.502 19.584 19.000 0.137 0.000 1.146 75 A HN 0.824 nan 8.150 nan 0.000 0.518 76 M N 2.017 121.637 119.600 0.033 0.000 2.550 76 M HA 0.484 4.965 4.480 0.001 0.000 0.292 76 M C -1.275 174.951 176.300 -0.124 0.000 1.221 76 M CA -0.654 54.614 55.300 -0.053 0.000 0.873 76 M CB 2.657 35.155 32.600 -0.169 0.000 1.727 76 M HN 0.301 nan 8.290 nan 0.000 0.459 77 V N 1.008 120.705 119.914 -0.363 0.000 2.487 77 V HA 0.498 4.618 4.120 0.001 0.000 0.298 77 V C -1.623 174.221 176.094 -0.417 0.000 1.028 77 V CA -0.502 61.639 62.300 -0.265 0.000 0.860 77 V CB 1.484 33.112 31.823 -0.324 0.000 0.991 77 V HN 0.797 nan 8.190 nan 0.000 0.427 78 W N 2.102 123.309 121.300 -0.156 0.000 2.666 78 W HA 0.633 5.293 4.660 0.000 0.000 0.334 78 W C 0.086 176.534 176.519 -0.119 0.000 1.051 78 W CA -0.396 56.872 57.345 -0.127 0.000 1.224 78 W CB 1.531 30.878 29.460 -0.188 0.000 1.405 78 W HN 0.519 nan 8.180 nan 0.000 0.513 79 E N 1.658 121.971 120.200 0.189 0.000 2.195 79 E HA 0.737 5.088 4.350 0.001 0.000 0.271 79 E C -0.123 176.618 176.600 0.235 0.000 0.923 79 E CA -0.568 55.907 56.400 0.125 0.000 0.790 79 E CB 1.575 31.319 29.700 0.074 0.000 1.155 79 E HN 0.672 nan 8.360 nan 0.000 0.402 80 G N 2.258 111.172 108.800 0.191 0.000 2.340 80 G HA2 0.197 4.158 3.960 0.001 0.000 0.298 80 G HA3 0.197 4.158 3.960 0.001 0.000 0.298 80 G C -1.704 173.376 174.900 0.300 0.000 1.498 80 G CA -1.028 44.313 45.100 0.401 0.000 0.847 80 G HN 0.538 nan 8.290 nan 0.000 0.594 81 L N 0.990 122.453 121.223 0.401 0.000 2.540 81 L HA 0.282 4.622 4.340 0.001 0.000 0.276 81 L C 1.187 178.215 176.870 0.264 0.000 1.212 81 L CA 1.359 56.376 54.840 0.294 0.000 0.893 81 L CB -0.666 41.632 42.059 0.399 0.000 1.138 81 L HN 0.855 nan 8.230 nan 0.000 0.491 82 N N 1.134 119.932 118.700 0.163 0.000 2.708 82 N HA -0.262 4.479 4.740 0.001 0.000 0.251 82 N C 0.910 176.486 175.510 0.110 0.000 1.123 82 N CA 0.567 53.694 53.050 0.128 0.000 0.739 82 N CB -1.258 37.309 38.487 0.134 0.000 1.113 82 N HN 0.510 nan 8.380 nan 0.000 0.561 83 V N -0.236 119.705 119.914 0.045 0.000 2.407 83 V HA -0.200 3.921 4.120 0.001 0.000 0.248 83 V C 1.929 177.954 176.094 -0.114 0.000 1.055 83 V CA 2.093 64.273 62.300 -0.200 0.000 1.049 83 V CB -0.022 31.538 31.823 -0.438 0.000 0.662 83 V HN 0.354 nan 8.190 nan 0.000 0.455 84 V N 1.694 121.595 119.914 -0.022 0.000 2.233 84 V HA -0.318 3.803 4.120 0.001 0.000 0.247 84 V C 2.563 178.671 176.094 0.022 0.000 1.050 84 V CA 2.849 65.156 62.300 0.011 0.000 1.010 84 V CB -0.987 30.858 31.823 0.037 0.000 0.637 84 V HN 0.803 nan 8.190 nan 0.000 0.444 85 K N 1.068 121.489 120.400 0.035 0.000 2.057 85 K HA -0.175 4.146 4.320 0.001 0.000 0.206 85 K C 2.047 178.672 176.600 0.042 0.000 1.050 85 K CA 2.012 58.322 56.287 0.038 0.000 0.935 85 K CB -0.813 31.711 32.500 0.041 0.000 0.715 85 K HN 0.588 nan 8.250 nan 0.000 0.439 86 T N -2.160 112.435 114.554 0.068 0.000 2.985 86 T HA 0.060 4.410 4.350 0.001 0.000 0.266 86 T C 2.210 176.954 174.700 0.074 0.000 1.076 86 T CA 0.734 62.889 62.100 0.091 0.000 1.135 86 T CB -0.592 68.379 68.868 0.171 0.000 0.890 86 T HN 0.369 nan 8.240 nan 0.000 0.480 87 G N 1.797 110.628 108.800 0.052 0.000 2.446 87 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 87 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 87 G C 1.936 176.858 174.900 0.036 0.000 1.168 87 G CA 0.254 45.382 45.100 0.047 0.000 0.771 87 G HN 0.348 nan 8.290 nan 0.000 0.551 88 R N 0.121 120.636 120.500 0.025 0.000 2.073 88 R HA -0.039 4.302 4.340 0.001 0.000 0.234 88 R C 2.746 179.049 176.300 0.005 0.000 1.134 88 R CA 1.075 57.184 56.100 0.014 0.000 0.952 88 R CB -1.231 29.077 30.300 0.014 0.000 0.850 88 R HN 0.355 nan 8.270 nan 0.000 0.433 89 V N 1.671 121.585 119.914 0.001 0.000 2.332 89 V HA -0.269 3.851 4.120 0.001 0.000 0.248 89 V C 2.554 178.626 176.094 -0.036 0.000 1.055 89 V CA 1.906 64.198 62.300 -0.013 0.000 1.038 89 V CB -0.513 31.305 31.823 -0.009 0.000 0.651 89 V HN 0.304 nan 8.190 nan 0.000 0.450 90 M N -0.679 118.886 119.600 -0.059 0.000 2.149 90 M HA -0.179 4.302 4.480 0.001 0.000 0.261 90 M C 2.004 178.262 176.300 -0.069 0.000 1.064 90 M CA 1.884 57.116 55.300 -0.114 0.000 1.102 90 M CB -0.134 32.315 32.600 -0.251 0.000 1.369 90 M HN 0.292 nan 8.290 nan 0.000 0.408 91 L N -0.516 120.697 121.223 -0.017 0.000 2.093 91 L HA 0.076 4.416 4.340 0.001 0.000 0.208 91 L C 1.455 178.334 176.870 0.015 0.000 1.085 91 L CA 0.714 55.571 54.840 0.028 0.000 0.755 91 L CB -1.107 40.981 42.059 0.048 0.000 0.904 91 L HN 0.643 nan 8.230 nan 0.000 0.435 92 G N -0.392 108.407 108.800 -0.002 0.000 2.378 92 G HA2 -0.119 3.842 3.960 0.001 0.000 0.198 92 G HA3 -0.119 3.842 3.960 0.001 0.000 0.198 92 G C -0.912 173.989 174.900 0.002 0.000 1.223 92 G CA -0.745 44.352 45.100 -0.006 0.000 1.088 92 G HN 0.029 nan 8.290 nan 0.000 0.530 93 E N -0.142 120.059 120.200 0.001 0.000 2.250 93 E HA 0.536 4.887 4.350 0.001 0.000 0.265 93 E C 1.585 178.192 176.600 0.011 0.000 1.033 93 E CA 0.052 56.455 56.400 0.005 0.000 0.888 93 E CB 0.958 30.657 29.700 -0.000 0.000 1.151 93 E HN 0.504 nan 8.360 nan 0.000 0.412 94 T N 0.858 115.420 114.554 0.014 0.000 2.624 94 T HA -0.183 4.168 4.350 0.001 0.000 0.268 94 T C 0.973 175.669 174.700 -0.006 0.000 1.041 94 T CA 1.263 63.371 62.100 0.014 0.000 1.159 94 T CB -0.164 68.711 68.868 0.012 0.000 0.863 94 T HN 0.250 nan 8.240 nan 0.000 0.434 95 N N 1.850 120.539 118.700 -0.018 0.000 2.411 95 N HA 0.119 4.859 4.740 0.001 0.000 0.259 95 N C -2.186 173.314 175.510 -0.017 0.000 1.103 95 N CA -2.105 50.927 53.050 -0.029 0.000 0.954 95 N CB 1.680 40.147 38.487 -0.033 0.000 1.085 95 N HN -0.024 nan 8.380 nan 0.000 0.485 96 P HA -0.109 nan 4.420 nan 0.000 0.219 96 P C 0.799 178.090 177.300 -0.016 0.000 1.146 96 P CA 1.127 64.222 63.100 -0.008 0.000 0.808 96 P CB 0.198 31.898 31.700 0.000 0.000 0.779 97 A N -0.048 122.760 122.820 -0.020 0.000 1.986 97 A HA -0.215 4.106 4.320 0.001 0.000 0.220 97 A C 1.681 179.254 177.584 -0.019 0.000 1.171 97 A CA 2.018 54.043 52.037 -0.020 0.000 0.640 97 A CB -1.089 17.898 19.000 -0.021 0.000 0.811 97 A HN 0.145 nan 8.150 nan 0.000 0.451 98 D N -0.464 119.926 120.400 -0.017 0.000 2.369 98 D HA 0.134 4.775 4.640 0.001 0.000 0.211 98 D C -0.191 176.099 176.300 -0.017 0.000 1.077 98 D CA 0.192 54.182 54.000 -0.016 0.000 0.842 98 D CB 0.318 41.111 40.800 -0.012 0.000 0.947 98 D HN 0.238 nan 8.370 nan 0.000 0.509 99 S N 1.622 117.310 115.700 -0.020 0.000 2.499 99 S HA 0.206 4.677 4.470 0.001 0.000 0.279 99 S C 0.444 175.022 174.600 -0.037 0.000 1.219 99 S CA -0.713 57.472 58.200 -0.024 0.000 1.062 99 S CB 1.725 64.914 63.200 -0.019 0.000 0.978 99 S HN -0.079 nan 8.310 nan 0.000 0.489 100 K N 2.905 123.280 120.400 -0.041 0.000 2.237 100 K HA 0.305 4.625 4.320 0.001 0.000 0.270 100 K C -2.623 173.934 176.600 -0.071 0.000 1.015 100 K CA -2.578 53.678 56.287 -0.050 0.000 0.949 100 K CB -0.319 32.154 32.500 -0.046 0.000 0.976 100 K HN 0.276 nan 8.250 nan 0.000 0.472 101 P HA -0.061 nan 4.420 nan 0.000 0.263 101 P C 0.741 177.977 177.300 -0.107 0.000 1.175 101 P CA 1.000 64.040 63.100 -0.101 0.000 0.761 101 P CB 0.345 31.994 31.700 -0.084 0.000 0.794 102 G N 1.180 109.894 108.800 -0.143 0.000 2.234 102 G HA2 -0.218 3.743 3.960 0.001 0.000 0.235 102 G HA3 -0.218 3.743 3.960 0.001 0.000 0.235 102 G C 0.383 175.205 174.900 -0.130 0.000 0.997 102 G CA 0.304 45.324 45.100 -0.134 0.000 0.623 102 G HN 0.838 nan 8.290 nan 0.000 0.514 103 T N -1.027 113.456 114.554 -0.119 0.000 2.874 103 T HA 0.711 5.061 4.350 0.001 0.000 0.281 103 T C 1.735 176.376 174.700 -0.100 0.000 0.994 103 T CA -0.094 61.950 62.100 -0.093 0.000 1.015 103 T CB 1.593 70.424 68.868 -0.062 0.000 1.028 103 T HN 0.201 nan 8.240 nan 0.000 0.523 104 I N 0.563 121.122 120.570 -0.018 0.000 2.142 104 I HA -0.136 4.034 4.170 0.001 0.000 0.240 104 I C 3.080 179.268 176.117 0.119 0.000 1.078 104 I CA 1.364 62.730 61.300 0.110 0.000 1.343 104 I CB -0.282 37.827 38.000 0.181 0.000 1.046 104 I HN 0.669 nan 8.210 nan 0.000 0.405 105 R N 0.451 120.994 120.500 0.073 0.000 2.115 105 R HA -0.050 4.290 4.340 0.001 0.000 0.226 105 R C 2.396 178.694 176.300 -0.003 0.000 1.100 105 R CA 1.161 57.301 56.100 0.066 0.000 0.980 105 R CB -0.629 29.701 30.300 0.051 0.000 0.875 105 R HN 0.448 nan 8.270 nan 0.000 0.445 106 G N 1.227 109.995 108.800 -0.054 0.000 2.418 106 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 106 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 106 G C 0.841 175.644 174.900 -0.161 0.000 1.158 106 G CA 0.990 46.036 45.100 -0.090 0.000 0.771 106 G HN 0.207 nan 8.290 nan 0.000 0.545 107 D N -0.351 119.863 120.400 -0.309 0.000 2.213 107 D HA 0.063 4.704 4.640 0.001 0.000 0.205 107 D C 1.510 177.491 176.300 -0.533 0.000 0.961 107 D CA 0.559 54.216 54.000 -0.572 0.000 0.853 107 D CB -0.017 40.141 40.800 -1.070 0.000 0.967 107 D HN 0.397 nan 8.370 nan 0.000 0.496 108 F N -0.194 119.757 119.950 0.002 0.000 2.746 108 F HA 0.197 4.724 4.527 0.001 0.000 0.313 108 F C 0.866 176.672 175.800 0.010 0.000 1.095 108 F CA -0.583 57.422 58.000 0.009 0.000 1.224 108 F CB 0.188 39.199 39.000 0.018 0.000 1.060 108 F HN -0.031 nan 8.300 nan 0.000 0.584 109 C N -1.356 118.033 119.300 0.148 0.000 3.318 109 C HA 0.694 5.154 4.460 0.001 0.000 0.329 109 C C 1.025 176.037 174.990 0.037 0.000 1.449 109 C CA -0.869 58.204 59.018 0.091 0.000 1.397 109 C CB 1.428 29.223 27.740 0.092 0.000 1.810 109 C HN 0.245 nan 8.230 nan 0.000 0.449 110 I N -0.612 119.968 120.570 0.018 0.000 4.578 110 I HA 0.192 4.362 4.170 0.001 0.000 0.312 110 I C 0.436 176.541 176.117 -0.020 0.000 1.224 110 I CA 0.413 61.712 61.300 -0.002 0.000 1.318 110 I CB 0.199 38.198 38.000 -0.002 0.000 1.388 110 I HN 0.721 nan 8.210 nan 0.000 0.461 111 Q N 1.164 120.944 119.800 -0.033 0.000 2.342 111 Q HA 0.261 4.601 4.340 0.001 0.000 0.267 111 Q C 0.552 176.504 176.000 -0.079 0.000 1.038 111 Q CA -0.204 55.563 55.803 -0.060 0.000 0.832 111 Q CB 3.353 32.045 28.738 -0.075 0.000 1.323 111 Q HN 0.065 nan 8.270 nan 0.000 0.448 112 V N 3.748 123.604 119.914 -0.096 0.000 2.392 112 V HA -0.150 3.971 4.120 0.001 0.000 0.249 112 V C 1.363 177.363 176.094 -0.157 0.000 1.059 112 V CA 2.836 65.064 62.300 -0.119 0.000 1.051 112 V CB -0.338 31.391 31.823 -0.157 0.000 0.658 112 V HN 0.960 nan 8.190 nan 0.000 0.455 113 G N -0.503 108.176 108.800 -0.202 0.000 2.744 113 G HA2 -0.015 3.945 3.960 0.001 0.000 0.211 113 G HA3 -0.015 3.945 3.960 0.001 0.000 0.211 113 G C 0.915 175.516 174.900 -0.499 0.000 1.143 113 G CA -0.147 44.779 45.100 -0.290 0.000 0.788 113 G HN 0.415 nan 8.290 nan 0.000 0.534 114 R N 0.980 121.292 120.500 -0.312 0.000 2.681 114 R HA 0.143 4.484 4.340 0.001 0.000 0.277 114 R C -0.253 176.030 176.300 -0.028 0.000 1.563 114 R CA -0.360 55.585 56.100 -0.258 0.000 1.673 114 R CB 0.272 30.453 30.300 -0.198 0.000 1.258 114 R HN 0.386 nan 8.270 nan 0.000 0.650 115 N N 1.540 120.278 118.700 0.063 0.000 2.328 115 N HA 0.019 4.759 4.740 0.001 0.000 0.247 115 N C 1.175 176.771 175.510 0.144 0.000 1.165 115 N CA -0.191 52.911 53.050 0.087 0.000 0.873 115 N CB -0.373 38.149 38.487 0.059 0.000 1.125 115 N HN 0.610 nan 8.380 nan 0.000 0.513 116 I N -3.984 116.694 120.570 0.180 0.000 3.772 116 I HA -0.364 3.806 4.170 0.001 0.000 0.161 116 I C -0.599 175.602 176.117 0.140 0.000 0.376 116 I CA 1.396 62.792 61.300 0.161 0.000 1.242 116 I CB -1.380 36.695 38.000 0.126 0.000 1.081 116 I HN 0.235 nan 8.210 nan 0.000 0.235 117 I N -0.288 120.373 120.570 0.151 0.000 2.918 117 I HA 0.557 4.728 4.170 0.001 0.000 0.301 117 I C -0.904 175.315 176.117 0.170 0.000 1.312 117 I CA -0.779 60.596 61.300 0.124 0.000 1.007 117 I CB 2.044 40.110 38.000 0.111 0.000 1.281 117 I HN 0.296 nan 8.210 nan 0.000 0.440 118 H N 4.186 123.280 119.070 0.040 0.000 2.572 118 H HA 0.823 5.380 4.556 0.001 0.000 0.359 118 H C -0.885 174.449 175.328 0.009 0.000 1.134 118 H CA -0.294 55.808 56.048 0.091 0.000 1.187 118 H CB 2.081 31.918 29.762 0.125 0.000 1.597 118 H HN 0.699 nan 8.280 nan 0.000 0.524 119 G N 2.123 110.550 108.800 -0.622 0.000 2.638 119 G HA2 0.376 4.336 3.960 0.001 0.000 0.302 119 G HA3 0.376 4.336 3.960 0.001 0.000 0.302 119 G C -1.046 173.576 174.900 -0.464 0.000 1.365 119 G CA -0.875 43.985 45.100 -0.400 0.000 0.987 119 G HN 0.704 nan 8.290 nan 0.000 0.495 120 S N 0.753 116.429 115.700 -0.041 0.000 2.558 120 S HA 0.046 4.517 4.470 0.001 0.000 0.293 120 S C 1.148 175.776 174.600 0.047 0.000 1.292 120 S CA 0.449 58.726 58.200 0.128 0.000 1.063 120 S CB 1.101 64.436 63.200 0.225 0.000 0.831 120 S HN 0.826 nan 8.310 nan 0.000 0.499 121 D N 0.421 120.865 120.400 0.073 0.000 2.348 121 D HA 0.022 4.663 4.640 0.001 0.000 0.211 121 D C 0.571 176.908 176.300 0.061 0.000 0.998 121 D CA 0.263 54.298 54.000 0.058 0.000 0.873 121 D CB 0.001 40.844 40.800 0.072 0.000 0.925 121 D HN 0.456 nan 8.370 nan 0.000 0.524 122 S N -1.908 113.836 115.700 0.072 0.000 2.615 122 S HA 0.356 4.827 4.470 0.001 0.000 0.269 122 S C 0.671 175.313 174.600 0.069 0.000 1.161 122 S CA -0.429 57.809 58.200 0.063 0.000 0.817 122 S CB 1.415 64.651 63.200 0.059 0.000 1.131 122 S HN -0.197 nan 8.310 nan 0.000 0.467 123 V N 1.983 121.932 119.914 0.058 0.000 2.287 123 V HA -0.154 3.966 4.120 0.001 0.000 0.248 123 V C 2.687 178.819 176.094 0.062 0.000 1.053 123 V CA 1.919 64.254 62.300 0.058 0.000 1.027 123 V CB -0.869 30.982 31.823 0.046 0.000 0.646 123 V HN 0.845 nan 8.190 nan 0.000 0.447 124 K N 0.163 120.597 120.400 0.056 0.000 2.044 124 K HA -0.165 4.155 4.320 0.001 0.000 0.210 124 K C 2.433 179.074 176.600 0.068 0.000 1.049 124 K CA 1.913 58.233 56.287 0.054 0.000 0.927 124 K CB -0.619 31.909 32.500 0.046 0.000 0.713 124 K HN 0.462 nan 8.250 nan 0.000 0.443 125 S N 0.981 116.729 115.700 0.081 0.000 2.368 125 S HA -0.156 4.315 4.470 0.001 0.000 0.225 125 S C 2.138 176.819 174.600 0.136 0.000 1.030 125 S CA 1.283 59.545 58.200 0.103 0.000 0.999 125 S CB -0.274 62.998 63.200 0.119 0.000 0.844 125 S HN 0.459 nan 8.310 nan 0.000 0.459 126 A N 2.005 124.911 122.820 0.143 0.000 1.892 126 A HA -0.182 4.138 4.320 0.001 0.000 0.218 126 A C 2.088 179.757 177.584 0.143 0.000 1.188 126 A CA 1.523 53.663 52.037 0.172 0.000 0.631 126 A CB -0.550 18.533 19.000 0.138 0.000 0.822 126 A HN 0.389 nan 8.150 nan 0.000 0.447 127 E N -0.302 119.958 120.200 0.101 0.000 2.106 127 E HA -0.186 4.164 4.350 0.001 0.000 0.192 127 E C 2.003 178.651 176.600 0.079 0.000 0.984 127 E CA 1.276 57.724 56.400 0.081 0.000 0.806 127 E CB -0.318 29.416 29.700 0.058 0.000 0.750 127 E HN 0.739 nan 8.360 nan 0.000 0.458 128 K N 1.197 121.642 120.400 0.076 0.000 2.026 128 K HA -0.181 4.139 4.320 0.001 0.000 0.208 128 K C 1.920 178.568 176.600 0.079 0.000 1.048 128 K CA 1.442 57.767 56.287 0.063 0.000 0.929 128 K CB 0.051 32.583 32.500 0.054 0.000 0.713 128 K HN 0.061 nan 8.250 nan 0.000 0.439 129 E N 0.559 120.824 120.200 0.108 0.000 2.047 129 E HA -0.165 4.186 4.350 0.001 0.000 0.191 129 E C 2.147 178.769 176.600 0.036 0.000 0.987 129 E CA 1.305 57.764 56.400 0.097 0.000 0.799 129 E CB -0.129 29.642 29.700 0.119 0.000 0.752 129 E HN 0.320 nan 8.360 nan 0.000 0.449 130 I N 1.064 121.697 120.570 0.106 0.000 2.118 130 I HA -0.342 3.828 4.170 0.001 0.000 0.241 130 I C 2.442 178.687 176.117 0.213 0.000 1.070 130 I CA 1.131 62.554 61.300 0.204 0.000 1.327 130 I CB -0.292 37.806 38.000 0.162 0.000 1.034 130 I HN 0.016 nan 8.210 nan 0.000 0.405 131 S N 0.590 116.364 115.700 0.122 0.000 2.383 131 S HA -0.121 4.349 4.470 0.001 0.000 0.229 131 S C 1.941 176.560 174.600 0.032 0.000 1.030 131 S CA 1.260 59.507 58.200 0.078 0.000 1.002 131 S CB -0.301 62.923 63.200 0.040 0.000 0.829 131 S HN 0.335 nan 8.310 nan 0.000 0.467 132 L N -1.404 119.825 121.223 0.008 0.000 2.240 132 L HA 0.012 4.352 4.340 0.001 0.000 0.211 132 L C 1.901 178.614 176.870 -0.261 0.000 1.106 132 L CA 0.840 55.593 54.840 -0.145 0.000 0.793 132 L CB -0.204 41.762 42.059 -0.155 0.000 0.927 132 L HN 0.392 nan 8.230 nan 0.000 0.446 133 W N -1.439 119.743 121.300 -0.196 0.000 2.872 133 W HA 0.162 4.822 4.660 0.001 0.000 0.266 133 W C 0.326 176.551 176.519 -0.490 0.000 1.276 133 W CA -0.294 56.873 57.345 -0.296 0.000 1.471 133 W CB 0.320 29.472 29.460 -0.513 0.000 1.071 133 W HN -0.206 nan 8.180 nan 0.000 0.619 134 F N 0.810 120.850 119.950 0.149 0.000 2.546 134 F HA 0.373 4.900 4.527 0.001 0.000 0.320 134 F C 0.448 176.270 175.800 0.038 0.000 1.076 134 F CA -1.591 56.471 58.000 0.104 0.000 0.928 134 F CB 1.160 40.227 39.000 0.112 0.000 1.189 134 F HN -0.543 nan 8.300 nan 0.000 0.465 135 K N 2.889 123.408 120.400 0.198 0.000 2.295 135 K HA 0.180 4.501 4.320 0.001 0.000 0.270 135 K C -1.961 174.724 176.600 0.142 0.000 1.011 135 K CA -1.318 55.041 56.287 0.119 0.000 0.953 135 K CB 0.523 33.068 32.500 0.075 0.000 0.956 135 K HN 0.236 nan 8.250 nan 0.000 0.477 136 P HA -0.254 nan 4.420 nan 0.000 0.216 136 P C 0.887 178.220 177.300 0.055 0.000 1.150 136 P CA 1.300 64.438 63.100 0.064 0.000 0.843 136 P CB 0.141 31.864 31.700 0.038 0.000 0.787 137 E N 0.267 120.500 120.200 0.056 0.000 2.418 137 E HA -0.170 4.180 4.350 0.001 0.000 0.197 137 E C 1.227 177.861 176.600 0.058 0.000 1.026 137 E CA 1.027 57.454 56.400 0.045 0.000 0.862 137 E CB -0.716 29.007 29.700 0.038 0.000 0.799 137 E HN 0.388 nan 8.360 nan 0.000 0.518 138 E N 0.678 120.937 120.200 0.098 0.000 2.481 138 E HA 0.122 4.473 4.350 0.001 0.000 0.195 138 E C 0.210 176.824 176.600 0.023 0.000 1.047 138 E CA -0.079 56.398 56.400 0.128 0.000 0.867 138 E CB 0.168 30.061 29.700 0.323 0.000 0.858 138 E HN 0.261 nan 8.360 nan 0.000 0.513 139 L N 2.316 123.528 121.223 -0.018 0.000 2.295 139 L HA 0.182 4.522 4.340 0.001 0.000 0.288 139 L C -0.295 176.559 176.870 -0.027 0.000 1.079 139 L CA -0.585 54.202 54.840 -0.088 0.000 0.830 139 L CB 0.679 42.691 42.059 -0.078 0.000 1.200 139 L HN -0.169 nan 8.230 nan 0.000 0.438 140 V N 2.134 122.042 119.914 -0.009 0.000 2.488 140 V HA 0.078 4.199 4.120 0.001 0.000 0.277 140 V C 0.225 176.406 176.094 0.145 0.000 1.046 140 V CA -0.291 62.052 62.300 0.072 0.000 0.986 140 V CB 1.422 33.291 31.823 0.075 0.000 0.989 140 V HN 0.596 nan 8.190 nan 0.000 0.475 141 D N 5.049 125.522 120.400 0.121 0.000 2.396 141 D HA 0.426 5.066 4.640 0.001 0.000 0.225 141 D C -0.854 175.562 176.300 0.193 0.000 1.121 141 D CA -0.043 54.010 54.000 0.088 0.000 0.853 141 D CB 0.594 41.413 40.800 0.032 0.000 1.043 141 D HN 0.536 nan 8.370 nan 0.000 0.500 142 Y N 0.513 120.796 120.300 -0.029 0.000 2.638 142 Y HA 0.524 5.074 4.550 0.001 0.000 0.335 142 Y C -1.212 174.679 175.900 -0.015 0.000 1.155 142 Y CA -1.525 56.564 58.100 -0.019 0.000 1.046 142 Y CB 0.855 39.309 38.460 -0.010 0.000 1.303 142 Y HN 0.043 nan 8.280 nan 0.000 0.460 143 K N 1.304 121.698 120.400 -0.009 0.000 2.159 143 K HA 0.628 4.949 4.320 0.001 0.000 0.266 143 K C -0.852 175.768 176.600 0.033 0.000 0.975 143 K CA -0.567 55.663 56.287 -0.095 0.000 0.865 143 K CB 1.237 33.690 32.500 -0.078 0.000 1.087 143 K HN 0.782 nan 8.250 nan 0.000 0.446 144 S N 3.016 118.730 115.700 0.024 0.000 2.531 144 S HA -0.053 4.417 4.470 0.001 0.000 0.279 144 S C 1.304 176.024 174.600 0.201 0.000 1.305 144 S CA -0.741 57.559 58.200 0.166 0.000 1.058 144 S CB 0.881 64.207 63.200 0.209 0.000 0.899 144 S HN 0.918 nan 8.310 nan 0.000 0.493 145 C N 3.562 122.983 119.300 0.202 0.000 2.353 145 C HA -0.263 4.197 4.460 0.001 0.000 0.272 145 C C 2.261 177.382 174.990 0.218 0.000 1.165 145 C CA 1.664 60.793 59.018 0.184 0.000 1.786 145 C CB -1.456 26.384 27.740 0.167 0.000 2.071 145 C HN 0.939 nan 8.230 nan 0.000 0.451 146 A N -1.814 121.150 122.820 0.240 0.000 2.337 146 A HA 0.140 4.461 4.320 0.001 0.000 0.227 146 A C 1.469 179.208 177.584 0.258 0.000 1.259 146 A CA 0.948 53.159 52.037 0.290 0.000 0.870 146 A CB -1.047 18.091 19.000 0.229 0.000 0.927 146 A HN 0.912 nan 8.150 nan 0.000 0.497 147 H N 0.740 119.907 119.070 0.161 0.000 2.289 147 H HA -0.173 4.383 4.556 0.001 0.000 0.296 147 H C 1.043 176.467 175.328 0.159 0.000 1.091 147 H CA 2.387 58.549 56.048 0.189 0.000 1.274 147 H CB 0.174 30.009 29.762 0.122 0.000 1.364 147 H HN 0.381 nan 8.280 nan 0.000 0.490 148 D N -1.047 119.396 120.400 0.072 0.000 2.348 148 D HA -0.100 4.540 4.640 0.001 0.000 0.216 148 D C 1.176 177.282 176.300 -0.324 0.000 0.970 148 D CA 0.604 54.519 54.000 -0.142 0.000 0.889 148 D CB -0.311 40.331 40.800 -0.263 0.000 0.912 148 D HN 0.593 nan 8.370 nan 0.000 0.524 149 W N -0.214 121.089 121.300 0.004 0.000 3.114 149 W HA 0.081 4.742 4.660 0.001 0.000 0.279 149 W C 1.851 178.299 176.519 -0.118 0.000 1.277 149 W CA -0.173 57.148 57.345 -0.039 0.000 1.630 149 W CB 0.386 29.833 29.460 -0.023 0.000 1.087 149 W HN -0.217 nan 8.180 nan 0.000 0.637 150 V N -1.425 118.478 119.914 -0.018 0.000 3.125 150 V HA 0.028 4.148 4.120 0.001 0.000 0.249 150 V C -0.411 175.311 176.094 -0.619 0.000 1.113 150 V CA 0.817 62.928 62.300 -0.317 0.000 1.106 150 V CB -0.421 31.175 31.823 -0.380 0.000 0.768 150 V HN -0.113 nan 8.190 nan 0.000 0.468 151 Y N -0.118 120.059 120.300 -0.204 0.000 2.462 151 Y HA 0.478 5.029 4.550 0.000 0.000 0.346 151 Y C 0.431 176.257 175.900 -0.123 0.000 0.976 151 Y CA -1.323 56.664 58.100 -0.187 0.000 1.044 151 Y CB 1.224 39.486 38.460 -0.330 0.000 1.230 151 Y HN 0.003 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.252 120.200 0.086 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.426 56.400 0.044 0.000 0.976 152 E CB 0.000 29.728 29.700 0.046 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440