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 2zlx_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.051 176.094 -0.072 0.000 1.182 1 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 1 V CB 0.000 31.781 31.823 -0.071 0.000 1.184 2 Q N 3.251 123.015 119.800 -0.061 0.000 2.509 2 Q HA 0.738 5.078 4.340 0.001 0.000 0.230 2 Q C -0.597 175.369 176.000 -0.056 0.000 1.089 2 Q CA 0.115 55.887 55.803 -0.052 0.000 0.901 2 Q CB 0.956 29.670 28.738 -0.039 0.000 1.208 2 Q HN 0.669 nan 8.270 nan 0.000 0.529 3 L N 0.565 121.749 121.223 -0.065 0.000 2.358 3 L HA 0.634 4.974 4.340 0.001 0.000 0.268 3 L C 0.379 177.217 176.870 -0.053 0.000 1.032 3 L CA -1.229 53.571 54.840 -0.068 0.000 0.805 3 L CB 1.621 43.624 42.059 -0.094 0.000 1.253 3 L HN 0.592 nan 8.230 nan 0.000 0.452 4 S N -0.617 115.054 115.700 -0.048 0.000 2.525 4 S HA 0.241 4.711 4.470 0.001 0.000 0.278 4 S C 1.201 175.779 174.600 -0.037 0.000 1.234 4 S CA -0.192 57.986 58.200 -0.037 0.000 1.058 4 S CB 1.437 64.618 63.200 -0.031 0.000 0.983 4 S HN 0.835 nan 8.310 nan 0.000 0.495 5 G N 2.215 110.997 108.800 -0.030 0.000 2.681 5 G HA2 -0.343 3.617 3.960 0.001 0.000 0.224 5 G HA3 -0.343 3.617 3.960 0.001 0.000 0.224 5 G C 1.328 176.213 174.900 -0.025 0.000 1.100 5 G CA 1.487 46.572 45.100 -0.026 0.000 0.743 5 G HN 1.092 nan 8.290 nan 0.000 0.612 6 E N 0.298 120.484 120.200 -0.024 0.000 2.216 6 E HA 0.095 4.445 4.350 0.001 0.000 0.192 6 E C 2.083 178.667 176.600 -0.027 0.000 0.988 6 E CA 1.349 57.737 56.400 -0.021 0.000 0.834 6 E CB -0.394 29.295 29.700 -0.017 0.000 0.772 6 E HN 0.725 nan 8.360 nan 0.000 0.479 7 E N 0.088 120.264 120.200 -0.039 0.000 2.033 7 E HA -0.074 4.276 4.350 0.001 0.000 0.189 7 E C 2.298 178.858 176.600 -0.068 0.000 0.979 7 E CA 0.943 57.311 56.400 -0.054 0.000 0.802 7 E CB -0.049 29.611 29.700 -0.066 0.000 0.763 7 E HN 0.376 nan 8.360 nan 0.000 0.449 8 K N 0.763 121.119 120.400 -0.074 0.000 2.127 8 K HA -0.224 4.097 4.320 0.001 0.000 0.208 8 K C 2.138 178.712 176.600 -0.044 0.000 1.047 8 K CA 1.294 57.533 56.287 -0.080 0.000 0.927 8 K CB -0.225 32.234 32.500 -0.068 0.000 0.716 8 K HN 0.071 nan 8.250 nan 0.000 0.450 9 A N 1.477 124.282 122.820 -0.026 0.000 1.877 9 A HA -0.157 4.163 4.320 0.001 0.000 0.216 9 A C 2.389 179.978 177.584 0.009 0.000 1.186 9 A CA 1.968 54.003 52.037 -0.004 0.000 0.620 9 A CB -0.775 18.223 19.000 -0.004 0.000 0.822 9 A HN 0.359 nan 8.150 nan 0.000 0.443 10 A N -0.500 122.319 122.820 -0.001 0.000 1.845 10 A HA 0.017 4.337 4.320 0.001 0.000 0.215 10 A C 2.213 179.823 177.584 0.043 0.000 1.195 10 A CA 1.838 53.884 52.037 0.015 0.000 0.616 10 A CB -1.258 17.741 19.000 -0.001 0.000 0.832 10 A HN 0.457 nan 8.150 nan 0.000 0.443 11 V N 0.478 120.391 119.914 -0.000 0.000 2.222 11 V HA -0.377 3.744 4.120 0.001 0.000 0.252 11 V C 2.606 178.751 176.094 0.085 0.000 1.060 11 V CA 2.420 64.704 62.300 -0.026 0.000 1.027 11 V CB -1.056 30.616 31.823 -0.252 0.000 0.644 11 V HN 0.593 nan 8.190 nan 0.000 0.448 12 L N -0.249 120.999 121.223 0.042 0.000 2.043 12 L HA -0.245 4.096 4.340 0.001 0.000 0.212 12 L C 2.684 179.667 176.870 0.189 0.000 1.075 12 L CA 1.839 56.755 54.840 0.127 0.000 0.752 12 L CB -0.847 41.271 42.059 0.097 0.000 0.891 12 L HN 0.452 nan 8.230 nan 0.000 0.432 13 A N -0.443 122.450 122.820 0.121 0.000 1.969 13 A HA -0.186 4.135 4.320 0.001 0.000 0.218 13 A C 2.186 179.826 177.584 0.094 0.000 1.169 13 A CA 1.266 53.364 52.037 0.101 0.000 0.635 13 A CB -0.483 18.555 19.000 0.063 0.000 0.810 13 A HN 0.321 nan 8.150 nan 0.000 0.445 14 L N -1.341 119.942 121.223 0.100 0.000 2.056 14 L HA -0.090 4.251 4.340 0.001 0.000 0.207 14 L C 2.219 179.104 176.870 0.026 0.000 1.078 14 L CA 1.526 56.359 54.840 -0.011 0.000 0.749 14 L CB -0.491 41.578 42.059 0.017 0.000 0.901 14 L HN 0.679 nan 8.230 nan 0.000 0.433 15 W N 0.375 121.693 121.300 0.029 0.000 2.468 15 W HA -0.191 4.470 4.660 0.001 0.000 0.262 15 W C 1.187 177.752 176.519 0.078 0.000 1.241 15 W CA 1.207 58.588 57.345 0.059 0.000 1.232 15 W CB 0.026 29.528 29.460 0.069 0.000 1.124 15 W HN 0.313 nan 8.180 nan 0.000 0.597 16 D N -0.288 120.212 120.400 0.166 0.000 2.363 16 D HA -0.062 4.578 4.640 0.001 0.000 0.226 16 D C 1.269 177.587 176.300 0.031 0.000 1.020 16 D CA 0.998 55.061 54.000 0.104 0.000 0.892 16 D CB 0.106 40.970 40.800 0.106 0.000 0.900 16 D HN 0.318 nan 8.370 nan 0.000 0.531 17 K N -0.218 120.178 120.400 -0.007 0.000 2.402 17 K HA 0.173 4.494 4.320 0.001 0.000 0.204 17 K C 0.077 176.702 176.600 0.042 0.000 1.056 17 K CA -0.068 56.255 56.287 0.061 0.000 1.069 17 K CB 2.146 34.761 32.500 0.192 0.000 0.888 17 K HN -0.138 nan 8.250 nan 0.000 0.546 18 V N 3.406 123.186 119.914 -0.223 0.000 2.408 18 V HA 0.043 4.163 4.120 0.001 0.000 0.267 18 V C 0.155 176.052 176.094 -0.329 0.000 1.047 18 V CA -0.794 61.286 62.300 -0.368 0.000 0.937 18 V CB 0.820 32.082 31.823 -0.934 0.000 0.999 18 V HN 0.264 nan 8.190 nan 0.000 0.472 19 N N 4.719 123.280 118.700 -0.233 0.000 2.466 19 N HA 0.056 4.796 4.740 0.001 0.000 0.263 19 N C 1.122 176.525 175.510 -0.177 0.000 1.178 19 N CA 0.118 53.063 53.050 -0.175 0.000 0.983 19 N CB 0.641 39.044 38.487 -0.140 0.000 1.331 19 N HN 0.696 nan 8.380 nan 0.000 0.500 20 E N 2.285 122.408 120.200 -0.129 0.000 2.187 20 E HA -0.297 4.053 4.350 0.001 0.000 0.199 20 E C 1.624 178.205 176.600 -0.032 0.000 1.004 20 E CA 1.942 58.311 56.400 -0.052 0.000 0.813 20 E CB 0.159 29.910 29.700 0.083 0.000 0.736 20 E HN 0.854 nan 8.360 nan 0.000 0.468 21 E N 1.804 121.980 120.200 -0.039 0.000 2.028 21 E HA -0.224 4.126 4.350 0.001 0.000 0.191 21 E C 1.671 178.239 176.600 -0.053 0.000 0.988 21 E CA 1.417 57.795 56.400 -0.035 0.000 0.799 21 E CB -0.552 29.129 29.700 -0.032 0.000 0.755 21 E HN 0.387 nan 8.360 nan 0.000 0.447 22 E N 0.015 120.167 120.200 -0.080 0.000 1.987 22 E HA -0.093 4.257 4.350 0.001 0.000 0.200 22 E C 2.297 178.830 176.600 -0.113 0.000 0.990 22 E CA 1.093 57.442 56.400 -0.085 0.000 0.859 22 E CB -0.522 29.118 29.700 -0.099 0.000 0.805 22 E HN 0.239 nan 8.360 nan 0.000 0.499 23 V N 1.370 121.146 119.914 -0.230 0.000 2.311 23 V HA -0.354 3.766 4.120 0.001 0.000 0.259 23 V C 2.289 178.310 176.094 -0.123 0.000 1.086 23 V CA 2.256 64.409 62.300 -0.244 0.000 1.078 23 V CB -1.401 30.212 31.823 -0.351 0.000 0.668 23 V HN 0.587 nan 8.190 nan 0.000 0.452 24 G N -0.408 108.342 108.800 -0.083 0.000 2.453 24 G HA2 -0.158 3.803 3.960 0.001 0.000 0.215 24 G HA3 -0.158 3.803 3.960 0.001 0.000 0.215 24 G C 1.619 176.511 174.900 -0.013 0.000 1.201 24 G CA 0.902 45.991 45.100 -0.018 0.000 0.784 24 G HN 0.650 nan 8.290 nan 0.000 0.545 25 G N 0.088 108.873 108.800 -0.025 0.000 2.462 25 G HA2 -0.168 3.792 3.960 0.001 0.000 0.220 25 G HA3 -0.168 3.792 3.960 0.001 0.000 0.220 25 G C 1.562 176.442 174.900 -0.033 0.000 1.121 25 G CA 1.268 46.350 45.100 -0.031 0.000 0.758 25 G HN 0.549 nan 8.290 nan 0.000 0.559 26 E N 0.068 120.251 120.200 -0.029 0.000 2.086 26 E HA 0.129 4.480 4.350 0.001 0.000 0.190 26 E C 2.809 179.396 176.600 -0.022 0.000 0.975 26 E CA 0.649 57.038 56.400 -0.020 0.000 0.813 26 E CB -0.122 29.584 29.700 0.011 0.000 0.768 26 E HN 0.308 nan 8.360 nan 0.000 0.457 27 A N 1.368 124.173 122.820 -0.026 0.000 1.845 27 A HA -0.182 4.139 4.320 0.001 0.000 0.215 27 A C 2.156 179.743 177.584 0.005 0.000 1.195 27 A CA 1.327 53.356 52.037 -0.014 0.000 0.616 27 A CB -0.903 18.077 19.000 -0.033 0.000 0.832 27 A HN 0.361 nan 8.150 nan 0.000 0.443 28 L N 0.226 121.452 121.223 0.004 0.000 2.021 28 L HA -0.148 4.193 4.340 0.001 0.000 0.215 28 L C 2.483 179.317 176.870 -0.060 0.000 1.074 28 L CA 2.535 57.358 54.840 -0.028 0.000 0.760 28 L CB -1.142 40.886 42.059 -0.053 0.000 0.889 28 L HN 0.372 nan 8.230 nan 0.000 0.433 29 G N -0.813 107.954 108.800 -0.055 0.000 2.553 29 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 29 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 29 G C 1.677 176.551 174.900 -0.044 0.000 1.195 29 G CA 1.076 46.143 45.100 -0.054 0.000 0.779 29 G HN 0.445 nan 8.290 nan 0.000 0.577 30 R N -0.338 120.142 120.500 -0.034 0.000 2.083 30 R HA -0.042 4.298 4.340 0.001 0.000 0.237 30 R C 2.567 178.848 176.300 -0.031 0.000 1.137 30 R CA 1.233 57.310 56.100 -0.040 0.000 0.951 30 R CB -0.893 29.391 30.300 -0.027 0.000 0.851 30 R HN 0.362 nan 8.270 nan 0.000 0.434 31 L N 1.498 122.737 121.223 0.027 0.000 2.034 31 L HA -0.224 4.116 4.340 0.001 0.000 0.217 31 L C 2.165 179.045 176.870 0.017 0.000 1.077 31 L CA 1.763 56.658 54.840 0.093 0.000 0.769 31 L CB -0.336 41.780 42.059 0.095 0.000 0.890 31 L HN 0.163 nan 8.230 nan 0.000 0.435 32 L N -2.253 118.959 121.223 -0.018 0.000 2.109 32 L HA -0.129 4.211 4.340 0.001 0.000 0.207 32 L C 2.248 179.086 176.870 -0.054 0.000 1.086 32 L CA 0.593 55.421 54.840 -0.019 0.000 0.760 32 L CB -0.502 41.554 42.059 -0.004 0.000 0.910 32 L HN 0.093 nan 8.230 nan 0.000 0.437 33 V N -1.081 118.789 119.914 -0.074 0.000 2.951 33 V HA -0.091 4.030 4.120 0.001 0.000 0.255 33 V C 1.991 177.986 176.094 -0.165 0.000 1.088 33 V CA 0.799 63.044 62.300 -0.091 0.000 1.109 33 V CB 0.711 32.489 31.823 -0.076 0.000 0.724 33 V HN 0.199 nan 8.190 nan 0.000 0.471 34 V N -1.893 117.862 119.914 -0.265 0.000 3.431 34 V HA 0.160 4.280 4.120 0.001 0.000 0.253 34 V C 0.327 175.908 176.094 -0.854 0.000 1.184 34 V CA 0.571 62.549 62.300 -0.537 0.000 1.104 34 V CB -0.047 31.389 31.823 -0.645 0.000 0.799 34 V HN 0.587 nan 8.190 nan 0.000 0.462 35 Y N 0.366 120.450 120.300 -0.361 0.000 2.477 35 Y HA 0.359 4.909 4.550 0.001 0.000 0.340 35 Y C -1.752 173.670 175.900 -0.796 0.000 0.987 35 Y CA -2.532 55.051 58.100 -0.862 0.000 1.127 35 Y CB 0.554 38.394 38.460 -1.033 0.000 1.139 35 Y HN 0.099 nan 8.280 nan 0.000 0.637 36 P HA -0.212 nan 4.420 nan 0.000 0.222 36 P C 1.120 178.466 177.300 0.076 0.000 1.142 36 P CA 1.649 64.721 63.100 -0.047 0.000 0.788 36 P CB -0.058 31.662 31.700 0.032 0.000 0.767 37 W N 1.200 122.615 121.300 0.192 0.000 2.465 37 W HA -0.051 4.610 4.660 0.000 0.000 0.268 37 W C 1.554 178.232 176.519 0.265 0.000 1.242 37 W CA 1.575 59.031 57.345 0.184 0.000 1.248 37 W CB -2.413 27.145 29.460 0.164 0.000 1.118 37 W HN -0.040 nan 8.180 nan 0.000 0.587 38 T N -1.721 112.908 114.554 0.126 0.000 3.160 38 T HA -0.048 4.303 4.350 0.001 0.000 0.257 38 T C 1.435 176.425 174.700 0.483 0.000 1.147 38 T CA 1.021 63.355 62.100 0.390 0.000 1.064 38 T CB -0.410 68.581 68.868 0.206 0.000 0.949 38 T HN 0.465 nan 8.240 nan 0.000 0.526 39 Q N 0.335 120.325 119.800 0.317 0.000 2.291 39 Q HA 0.048 4.389 4.340 0.001 0.000 0.205 39 Q C 2.464 178.616 176.000 0.254 0.000 0.970 39 Q CA 0.612 56.590 55.803 0.292 0.000 0.876 39 Q CB -0.137 28.708 28.738 0.178 0.000 0.935 39 Q HN 0.536 nan 8.270 nan 0.000 0.455 40 R N 0.039 120.655 120.500 0.192 0.000 2.115 40 R HA -0.106 4.235 4.340 0.001 0.000 0.230 40 R C 1.424 177.617 176.300 -0.178 0.000 1.111 40 R CA 1.043 57.124 56.100 -0.033 0.000 0.976 40 R CB 0.041 30.244 30.300 -0.162 0.000 0.870 40 R HN 0.199 nan 8.270 nan 0.000 0.445 41 F N -0.677 119.219 119.950 -0.091 0.000 2.367 41 F HA 0.012 4.540 4.527 0.001 0.000 0.298 41 F C 0.619 176.077 175.800 -0.570 0.000 1.094 41 F CA 0.598 58.379 58.000 -0.366 0.000 1.409 41 F CB 0.127 38.797 39.000 -0.550 0.000 1.064 41 F HN -0.109 nan 8.300 nan 0.000 0.528 42 F N -0.220 119.783 119.950 0.088 0.000 2.550 42 F HA 0.229 4.757 4.527 0.000 0.000 0.312 42 F C 0.926 176.679 175.800 -0.079 0.000 1.256 42 F CA -0.597 57.334 58.000 -0.115 0.000 1.182 42 F CB -0.060 39.023 39.000 0.138 0.000 1.383 42 F HN -0.174 nan 8.300 nan 0.000 0.541 43 D N -0.132 120.249 120.400 -0.031 0.000 2.366 43 D HA -0.078 4.562 4.640 0.001 0.000 0.205 43 D C 2.095 178.392 176.300 -0.004 0.000 1.022 43 D CA 1.044 55.050 54.000 0.010 0.000 0.868 43 D CB 0.456 41.237 40.800 -0.032 0.000 0.953 43 D HN 0.239 nan 8.370 nan 0.000 0.514 44 S N -0.980 114.661 115.700 -0.098 0.000 2.501 44 S HA 0.075 4.545 4.470 0.001 0.000 0.220 44 S C 0.941 175.592 174.600 0.085 0.000 0.997 44 S CA -0.381 57.790 58.200 -0.048 0.000 0.919 44 S CB -0.762 62.362 63.200 -0.125 0.000 0.778 44 S HN 0.171 nan 8.310 nan 0.000 0.523 45 F N 3.979 123.980 119.950 0.084 0.000 2.613 45 F HA 0.384 4.911 4.527 0.000 0.000 0.341 45 F C 1.864 177.700 175.800 0.059 0.000 1.288 45 F CA -0.097 57.949 58.000 0.076 0.000 1.103 45 F CB -0.789 38.269 39.000 0.095 0.000 1.423 45 F HN 0.500 nan 8.300 nan 0.000 0.651 46 G N 3.133 112.068 108.800 0.225 0.000 2.566 46 G HA2 -0.325 3.635 3.960 0.001 0.000 0.308 46 G HA3 -0.325 3.635 3.960 0.001 0.000 0.308 46 G C -0.662 174.308 174.900 0.117 0.000 1.317 46 G CA -0.311 44.869 45.100 0.133 0.000 0.930 46 G HN 0.555 nan 8.290 nan 0.000 0.547 47 D N 0.466 120.916 120.400 0.084 0.000 2.453 47 D HA 0.464 5.105 4.640 0.001 0.000 0.238 47 D C 0.220 176.558 176.300 0.064 0.000 1.088 47 D CA -0.321 53.722 54.000 0.071 0.000 0.854 47 D CB 0.709 41.540 40.800 0.051 0.000 1.076 47 D HN 0.375 nan 8.370 nan 0.000 0.533 48 L N 2.701 123.971 121.223 0.078 0.000 2.387 48 L HA 0.207 4.548 4.340 0.001 0.000 0.267 48 L C 1.500 178.399 176.870 0.049 0.000 1.197 48 L CA -0.148 54.730 54.840 0.062 0.000 1.070 48 L CB 0.312 42.420 42.059 0.083 0.000 1.349 48 L HN 0.145 nan 8.230 nan 0.000 0.422 49 S N 1.075 116.796 115.700 0.035 0.000 2.384 49 S HA 0.061 4.532 4.470 0.001 0.000 0.217 49 S C 0.591 175.201 174.600 0.017 0.000 1.041 49 S CA 0.366 58.584 58.200 0.029 0.000 0.948 49 S CB 0.026 63.241 63.200 0.025 0.000 0.872 49 S HN 0.807 nan 8.310 nan 0.000 0.512 50 N N 0.785 119.491 118.700 0.010 0.000 2.404 50 N HA 0.428 5.168 4.740 0.001 0.000 0.297 50 N C -2.702 172.804 175.510 -0.007 0.000 1.163 50 N CA -1.809 51.241 53.050 -0.000 0.000 0.864 50 N CB 0.553 39.039 38.487 -0.002 0.000 1.247 50 N HN -0.249 nan 8.380 nan 0.000 0.510 51 P HA -0.162 nan 4.420 nan 0.000 0.216 51 P C 1.380 178.665 177.300 -0.023 0.000 1.157 51 P CA 2.077 65.162 63.100 -0.025 0.000 0.880 51 P CB -0.183 31.497 31.700 -0.032 0.000 0.791 52 G N -0.513 108.275 108.800 -0.020 0.000 2.442 52 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 52 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 52 G C 1.619 176.509 174.900 -0.016 0.000 1.141 52 G CA 0.997 46.085 45.100 -0.019 0.000 0.763 52 G HN 0.367 nan 8.290 nan 0.000 0.554 53 A N 0.187 123.001 122.820 -0.009 0.000 1.855 53 A HA 0.106 4.426 4.320 0.001 0.000 0.215 53 A C 2.602 180.182 177.584 -0.007 0.000 1.191 53 A CA 1.800 53.835 52.037 -0.003 0.000 0.613 53 A CB -0.667 18.338 19.000 0.007 0.000 0.829 53 A HN 0.260 nan 8.150 nan 0.000 0.442 54 V N 0.091 120.000 119.914 -0.007 0.000 2.343 54 V HA -0.283 3.838 4.120 0.001 0.000 0.247 54 V C 2.674 178.748 176.094 -0.033 0.000 1.051 54 V CA 1.996 64.288 62.300 -0.013 0.000 1.036 54 V CB -0.732 31.083 31.823 -0.013 0.000 0.654 54 V HN 0.485 nan 8.190 nan 0.000 0.451 55 M N 0.546 120.126 119.600 -0.034 0.000 2.160 55 M HA 0.074 4.554 4.480 0.001 0.000 0.264 55 M C 2.090 178.365 176.300 -0.042 0.000 1.073 55 M CA 1.861 57.136 55.300 -0.040 0.000 1.142 55 M CB -1.507 31.071 32.600 -0.037 0.000 1.358 55 M HN 0.429 nan 8.290 nan 0.000 0.422 56 G N 1.168 109.947 108.800 -0.035 0.000 3.279 56 G HA2 -0.076 3.884 3.960 0.001 0.000 0.230 56 G HA3 -0.076 3.884 3.960 0.001 0.000 0.230 56 G C 0.335 175.212 174.900 -0.039 0.000 1.230 56 G CA -0.194 44.886 45.100 -0.034 0.000 0.891 56 G HN 0.345 nan 8.290 nan 0.000 0.518 57 N N 0.882 119.552 118.700 -0.050 0.000 2.415 57 N HA 0.181 4.921 4.740 0.001 0.000 0.246 57 N C -1.576 173.876 175.510 -0.098 0.000 1.078 57 N CA -1.703 51.308 53.050 -0.064 0.000 0.942 57 N CB 1.969 40.417 38.487 -0.065 0.000 1.140 57 N HN -0.142 nan 8.380 nan 0.000 0.501 58 P HA -0.222 nan 4.420 nan 0.000 0.218 58 P C 1.139 178.351 177.300 -0.147 0.000 1.150 58 P CA 2.065 65.111 63.100 -0.090 0.000 0.841 58 P CB 0.386 32.048 31.700 -0.063 0.000 0.784 59 K N -0.526 119.722 120.400 -0.253 0.000 1.995 59 K HA -0.052 4.268 4.320 0.001 0.000 0.207 59 K C 2.120 178.474 176.600 -0.410 0.000 1.041 59 K CA 1.746 57.755 56.287 -0.463 0.000 0.942 59 K CB -1.657 30.225 32.500 -1.031 0.000 0.731 59 K HN -0.084 nan 8.250 nan 0.000 0.439 60 V N 2.193 121.866 119.914 -0.401 0.000 2.311 60 V HA -0.446 3.674 4.120 0.001 0.000 0.259 60 V C 2.544 178.564 176.094 -0.123 0.000 1.086 60 V CA 2.785 64.944 62.300 -0.234 0.000 1.078 60 V CB -0.593 31.131 31.823 -0.165 0.000 0.668 60 V HN 0.613 nan 8.190 nan 0.000 0.452 61 K N -0.212 120.122 120.400 -0.111 0.000 2.001 61 K HA -0.070 4.250 4.320 0.001 0.000 0.208 61 K C 2.388 178.964 176.600 -0.041 0.000 1.048 61 K CA 1.427 57.676 56.287 -0.064 0.000 0.932 61 K CB -0.486 31.978 32.500 -0.061 0.000 0.715 61 K HN 0.493 nan 8.250 nan 0.000 0.437 62 A N 1.415 124.202 122.820 -0.055 0.000 1.841 62 A HA -0.257 4.063 4.320 0.001 0.000 0.216 62 A C 2.057 179.654 177.584 0.022 0.000 1.199 62 A CA 2.060 54.084 52.037 -0.022 0.000 0.621 62 A CB -1.112 17.870 19.000 -0.029 0.000 0.835 62 A HN 0.430 nan 8.150 nan 0.000 0.445 63 H N -0.556 118.484 119.070 -0.050 0.000 2.352 63 H HA -0.065 4.492 4.556 0.001 0.000 0.299 63 H C 2.182 177.550 175.328 0.067 0.000 1.097 63 H CA 2.010 58.090 56.048 0.054 0.000 1.311 63 H CB -0.541 29.280 29.762 0.099 0.000 1.377 63 H HN 0.411 nan 8.280 nan 0.000 0.504 64 G N 0.685 109.556 108.800 0.117 0.000 2.556 64 G HA2 -0.396 3.565 3.960 0.001 0.000 0.220 64 G HA3 -0.396 3.565 3.960 0.001 0.000 0.220 64 G C 1.713 176.655 174.900 0.070 0.000 1.156 64 G CA 1.109 46.255 45.100 0.077 0.000 0.766 64 G HN 0.403 nan 8.290 nan 0.000 0.583 65 K N 0.288 120.713 120.400 0.042 0.000 2.103 65 K HA -0.068 4.253 4.320 0.001 0.000 0.204 65 K C 2.423 179.081 176.600 0.097 0.000 1.052 65 K CA 0.949 57.272 56.287 0.060 0.000 0.945 65 K CB -0.056 32.457 32.500 0.023 0.000 0.722 65 K HN 0.104 nan 8.250 nan 0.000 0.443 66 K N 0.569 120.981 120.400 0.020 0.000 2.211 66 K HA -0.057 4.263 4.320 0.001 0.000 0.203 66 K C 2.088 178.734 176.600 0.077 0.000 1.050 66 K CA 0.636 56.928 56.287 0.010 0.000 0.945 66 K CB -0.331 32.089 32.500 -0.134 0.000 0.732 66 K HN 0.036 nan 8.250 nan 0.000 0.451 67 V N 1.504 121.474 119.914 0.093 0.000 2.302 67 V HA -0.126 3.995 4.120 0.001 0.000 0.243 67 V C 2.350 178.694 176.094 0.416 0.000 1.036 67 V CA 0.991 63.434 62.300 0.239 0.000 1.020 67 V CB -0.337 31.660 31.823 0.291 0.000 0.657 67 V HN 0.160 nan 8.190 nan 0.000 0.453 68 L N -0.170 121.271 121.223 0.363 0.000 2.131 68 L HA -0.193 4.147 4.340 0.001 0.000 0.210 68 L C 2.461 179.618 176.870 0.478 0.000 1.092 68 L CA 2.184 57.277 54.840 0.422 0.000 0.759 68 L CB -1.216 40.970 42.059 0.212 0.000 0.903 68 L HN 0.541 nan 8.230 nan 0.000 0.435 69 H N -0.753 118.483 119.070 0.276 0.000 2.353 69 H HA -0.151 4.405 4.556 0.001 0.000 0.300 69 H C 2.506 177.979 175.328 0.241 0.000 1.090 69 H CA 1.867 58.065 56.048 0.249 0.000 1.327 69 H CB 0.245 30.093 29.762 0.143 0.000 1.383 69 H HN 0.276 nan 8.280 nan 0.000 0.508 70 S N -0.990 114.848 115.700 0.230 0.000 2.419 70 S HA -0.148 4.323 4.470 0.001 0.000 0.233 70 S C 1.980 176.654 174.600 0.122 0.000 1.016 70 S CA 1.008 59.255 58.200 0.078 0.000 0.974 70 S CB -0.648 62.591 63.200 0.064 0.000 0.786 70 S HN 0.419 nan 8.310 nan 0.000 0.492 71 F N 2.123 122.173 119.950 0.166 0.000 2.102 71 F HA 0.107 4.634 4.527 0.001 0.000 0.298 71 F C 2.725 178.438 175.800 -0.145 0.000 1.105 71 F CA 1.248 59.315 58.000 0.111 0.000 1.239 71 F CB -1.073 38.027 39.000 0.167 0.000 0.991 71 F HN 0.363 nan 8.300 nan 0.000 0.474 72 G N -0.099 108.744 108.800 0.072 0.000 2.599 72 G HA2 -0.321 3.640 3.960 0.001 0.000 0.219 72 G HA3 -0.321 3.640 3.960 0.001 0.000 0.219 72 G C 1.620 176.334 174.900 -0.310 0.000 1.193 72 G CA 1.241 46.183 45.100 -0.263 0.000 0.778 72 G HN 0.232 nan 8.290 nan 0.000 0.589 73 E N 0.638 120.776 120.200 -0.103 0.000 2.086 73 E HA -0.162 4.188 4.350 0.001 0.000 0.200 73 E C 2.754 179.365 176.600 0.019 0.000 1.012 73 E CA 1.269 57.681 56.400 0.020 0.000 0.812 73 E CB -1.113 28.605 29.700 0.032 0.000 0.743 73 E HN 0.382 nan 8.360 nan 0.000 0.453 74 G N 1.224 110.046 108.800 0.037 0.000 2.491 74 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 74 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 74 G C 1.818 176.591 174.900 -0.211 0.000 1.180 74 G CA 1.478 46.618 45.100 0.066 0.000 0.774 74 G HN 0.254 nan 8.290 nan 0.000 0.562 75 V N 0.816 120.422 119.914 -0.513 0.000 2.688 75 V HA -0.143 3.977 4.120 0.001 0.000 0.256 75 V C 1.801 177.451 176.094 -0.740 0.000 1.084 75 V CA 1.681 63.521 62.300 -0.767 0.000 1.103 75 V CB -0.632 30.402 31.823 -1.314 0.000 0.688 75 V HN 0.526 nan 8.190 nan 0.000 0.480 76 H N -1.425 117.416 119.070 -0.381 0.000 2.505 76 H HA 0.314 4.871 4.556 0.001 0.000 0.286 76 H C 0.174 175.112 175.328 -0.650 0.000 1.072 76 H CA 0.057 55.826 56.048 -0.465 0.000 1.141 76 H CB 0.287 29.748 29.762 -0.502 0.000 1.550 76 H HN 0.527 nan 8.280 nan 0.000 0.547 77 H N 0.575 119.620 119.070 -0.042 0.000 3.038 77 H HA 0.145 4.701 4.556 0.001 0.000 0.223 77 H C 1.431 176.726 175.328 -0.055 0.000 1.400 77 H CA -0.119 55.910 56.048 -0.031 0.000 1.153 77 H CB 0.157 29.907 29.762 -0.021 0.000 2.234 77 H HN 0.187 nan 8.280 nan 0.000 0.541 78 L N -0.301 120.910 121.223 -0.020 0.000 2.349 78 L HA -0.166 4.174 4.340 0.001 0.000 0.220 78 L C 1.351 178.204 176.870 -0.028 0.000 1.130 78 L CA 1.199 56.006 54.840 -0.054 0.000 0.791 78 L CB 0.092 42.092 42.059 -0.099 0.000 0.918 78 L HN 0.135 nan 8.230 nan 0.000 0.444 79 D N -1.038 119.364 120.400 0.004 0.000 2.277 79 D HA -0.065 4.576 4.640 0.001 0.000 0.209 79 D C 1.200 177.498 176.300 -0.004 0.000 0.970 79 D CA 0.891 54.890 54.000 -0.002 0.000 0.874 79 D CB 0.099 40.903 40.800 0.006 0.000 0.982 79 D HN 0.268 nan 8.370 nan 0.000 0.504 80 N N 0.472 119.182 118.700 0.017 0.000 2.599 80 N HA 0.151 4.891 4.740 0.001 0.000 0.309 80 N C 1.035 176.540 175.510 -0.008 0.000 1.743 80 N CA -0.068 52.973 53.050 -0.016 0.000 0.918 80 N CB 0.426 38.890 38.487 -0.038 0.000 1.339 80 N HN -0.075 nan 8.380 nan 0.000 0.493 81 L N 0.605 121.836 121.223 0.013 0.000 1.989 81 L HA -0.236 4.105 4.340 0.001 0.000 0.211 81 L C 2.151 179.061 176.870 0.066 0.000 1.071 81 L CA 1.572 56.453 54.840 0.069 0.000 0.749 81 L CB -0.341 41.694 42.059 -0.040 0.000 0.890 81 L HN 0.315 nan 8.230 nan 0.000 0.431 82 K N 0.150 120.513 120.400 -0.061 0.000 2.015 82 K HA -0.204 4.116 4.320 0.001 0.000 0.216 82 K C 2.082 178.651 176.600 -0.052 0.000 1.052 82 K CA 1.742 57.943 56.287 -0.143 0.000 0.937 82 K CB -0.989 31.341 32.500 -0.283 0.000 0.719 82 K HN 0.411 nan 8.250 nan 0.000 0.446 83 G N 0.434 109.201 108.800 -0.054 0.000 2.422 83 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 83 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 83 G C 1.458 176.320 174.900 -0.063 0.000 1.146 83 G CA 1.369 46.441 45.100 -0.047 0.000 0.769 83 G HN 0.278 nan 8.290 nan 0.000 0.547 84 T N 0.716 115.230 114.554 -0.068 0.000 2.720 84 T HA -0.097 4.253 4.350 0.001 0.000 0.268 84 T C 1.484 176.032 174.700 -0.254 0.000 1.037 84 T CA 1.010 63.010 62.100 -0.166 0.000 1.144 84 T CB -0.255 68.573 68.868 -0.067 0.000 0.864 84 T HN 0.259 nan 8.240 nan 0.000 0.444 85 F N 0.234 120.114 119.950 -0.116 0.000 2.654 85 F HA 0.541 5.068 4.527 0.001 0.000 0.303 85 F C 1.729 177.502 175.800 -0.044 0.000 1.099 85 F CA -0.946 56.992 58.000 -0.104 0.000 1.270 85 F CB -0.033 38.867 39.000 -0.167 0.000 1.024 85 F HN 0.038 nan 8.300 nan 0.000 0.548 86 A N -0.114 122.764 122.820 0.096 0.000 2.250 86 A HA 0.400 4.721 4.320 0.001 0.000 0.208 86 A C 1.832 179.457 177.584 0.068 0.000 1.254 86 A CA 1.241 53.340 52.037 0.104 0.000 0.858 86 A CB -0.790 18.260 19.000 0.083 0.000 0.820 86 A HN 0.314 nan 8.150 nan 0.000 0.484 87 A N -1.034 121.812 122.820 0.044 0.000 1.964 87 A HA 0.365 4.685 4.320 0.001 0.000 0.198 87 A C 1.417 179.045 177.584 0.073 0.000 1.599 87 A CA 0.257 52.311 52.037 0.029 0.000 0.968 87 A CB -0.092 18.895 19.000 -0.020 0.000 1.029 87 A HN 0.361 nan 8.150 nan 0.000 0.508 88 L N 0.429 121.711 121.223 0.098 0.000 2.610 88 L HA 0.107 4.447 4.340 0.001 0.000 0.232 88 L C 2.135 179.194 176.870 0.316 0.000 1.149 88 L CA 0.829 55.805 54.840 0.227 0.000 0.872 88 L CB 0.113 42.288 42.059 0.192 0.000 0.992 88 L HN 0.403 nan 8.230 nan 0.000 0.447 89 S N -0.397 115.435 115.700 0.220 0.000 2.486 89 S HA -0.081 4.389 4.470 0.001 0.000 0.220 89 S C 1.837 176.538 174.600 0.168 0.000 1.011 89 S CA 0.453 58.808 58.200 0.258 0.000 0.921 89 S CB 0.249 63.595 63.200 0.244 0.000 0.785 89 S HN 0.580 nan 8.310 nan 0.000 0.517 90 E N 0.356 120.616 120.200 0.101 0.000 2.051 90 E HA -0.072 4.279 4.350 0.001 0.000 0.189 90 E C 2.027 178.623 176.600 -0.007 0.000 0.979 90 E CA 0.831 57.240 56.400 0.014 0.000 0.803 90 E CB -0.314 29.394 29.700 0.013 0.000 0.761 90 E HN 0.426 nan 8.360 nan 0.000 0.451 91 L N 0.750 121.996 121.223 0.039 0.000 2.093 91 L HA -0.097 4.244 4.340 0.001 0.000 0.208 91 L C 1.840 178.658 176.870 -0.088 0.000 1.085 91 L CA 1.862 56.678 54.840 -0.041 0.000 0.755 91 L CB -0.330 41.701 42.059 -0.046 0.000 0.904 91 L HN 0.210 nan 8.230 nan 0.000 0.435 92 H N -3.273 115.849 119.070 0.086 0.000 2.512 92 H HA -0.037 4.519 4.556 0.001 0.000 0.279 92 H C 2.167 177.581 175.328 0.142 0.000 0.999 92 H CA 1.281 57.451 56.048 0.203 0.000 1.283 92 H CB -0.032 29.982 29.762 0.418 0.000 1.421 92 H HN 0.474 nan 8.280 nan 0.000 0.554 93 C N -0.146 119.116 119.300 -0.064 0.000 2.558 93 C HA 0.045 4.505 4.460 0.001 0.000 0.288 93 C C 1.672 176.541 174.990 -0.202 0.000 1.338 93 C CA 0.386 59.115 59.018 -0.481 0.000 1.760 93 C CB -0.089 26.945 27.740 -1.175 0.000 2.159 93 C HN 0.500 nan 8.230 nan 0.000 0.518 94 D N 0.332 120.600 120.400 -0.220 0.000 2.527 94 D HA -0.012 4.628 4.640 0.001 0.000 0.249 94 D C 1.799 177.798 176.300 -0.503 0.000 1.029 94 D CA 0.666 54.517 54.000 -0.249 0.000 0.951 94 D CB -0.517 40.205 40.800 -0.131 0.000 1.093 94 D HN 0.415 nan 8.370 nan 0.000 0.464 95 K N 0.299 120.510 120.400 -0.315 0.000 2.432 95 K HA 0.107 4.427 4.320 0.001 0.000 0.196 95 K C 1.593 178.018 176.600 -0.291 0.000 1.038 95 K CA 0.398 56.518 56.287 -0.278 0.000 0.986 95 K CB 0.284 32.691 32.500 -0.155 0.000 0.782 95 K HN 0.086 nan 8.250 nan 0.000 0.485 96 L N -2.206 118.842 121.223 -0.291 0.000 2.902 96 L HA 0.189 4.529 4.340 0.001 0.000 0.254 96 L C -0.498 176.425 176.870 0.088 0.000 1.115 96 L CA -0.386 54.398 54.840 -0.094 0.000 0.947 96 L CB 0.021 42.034 42.059 -0.076 0.000 1.369 96 L HN 0.163 nan 8.230 nan 0.000 0.538 97 H N 0.482 119.619 119.070 0.112 0.000 2.727 97 H HA -0.095 4.462 4.556 0.001 0.000 0.312 97 H C -0.739 174.766 175.328 0.295 0.000 0.958 97 H CA -0.329 55.806 56.048 0.145 0.000 1.016 97 H CB -1.023 28.800 29.762 0.101 0.000 1.616 97 H HN 0.001 nan 8.280 nan 0.000 0.345 98 V N 1.536 121.640 119.914 0.316 0.000 2.732 98 V HA 0.204 4.324 4.120 0.001 0.000 0.310 98 V C 0.600 176.759 176.094 0.108 0.000 1.053 98 V CA -0.554 61.805 62.300 0.098 0.000 0.957 98 V CB 2.063 33.863 31.823 -0.039 0.000 1.018 98 V HN 0.630 nan 8.190 nan 0.000 0.452 99 D N 3.103 123.462 120.400 -0.068 0.000 2.210 99 D HA 0.351 4.992 4.640 0.001 0.000 0.249 99 D C -1.671 174.292 176.300 -0.562 0.000 1.078 99 D CA -1.512 52.395 54.000 -0.155 0.000 0.875 99 D CB 2.070 42.823 40.800 -0.078 0.000 1.175 99 D HN 0.192 nan 8.370 nan 0.000 0.440 100 P HA -0.252 nan 4.420 nan 0.000 0.220 100 P C 1.167 178.118 177.300 -0.583 0.000 1.155 100 P CA 2.376 64.989 63.100 -0.813 0.000 0.880 100 P CB -0.016 31.424 31.700 -0.433 0.000 0.790 101 E N -0.222 119.785 120.200 -0.321 0.000 2.153 101 E HA -0.253 4.098 4.350 0.001 0.000 0.194 101 E C 1.830 178.356 176.600 -0.124 0.000 0.988 101 E CA 1.497 57.801 56.400 -0.159 0.000 0.811 101 E CB -1.739 27.906 29.700 -0.091 0.000 0.746 101 E HN 0.363 nan 8.360 nan 0.000 0.466 102 N N -0.432 118.158 118.700 -0.183 0.000 2.272 102 N HA -0.090 4.650 4.740 0.001 0.000 0.185 102 N C 1.508 177.043 175.510 0.042 0.000 1.014 102 N CA 1.343 54.359 53.050 -0.056 0.000 0.870 102 N CB -0.301 38.150 38.487 -0.060 0.000 0.975 102 N HN 0.432 nan 8.380 nan 0.000 0.433 103 F N 1.574 121.501 119.950 -0.039 0.000 2.051 103 F HA -0.125 4.403 4.527 0.001 0.000 0.296 103 F C 2.972 178.761 175.800 -0.018 0.000 1.122 103 F CA 1.121 59.092 58.000 -0.048 0.000 1.201 103 F CB -1.394 37.532 39.000 -0.124 0.000 0.978 103 F HN 0.076 nan 8.300 nan 0.000 0.472 104 R N 1.064 121.661 120.500 0.161 0.000 2.113 104 R HA -0.187 4.153 4.340 0.001 0.000 0.244 104 R C 2.287 178.624 176.300 0.063 0.000 1.142 104 R CA 2.096 58.249 56.100 0.088 0.000 0.953 104 R CB -1.889 28.436 30.300 0.041 0.000 0.860 104 R HN 0.444 nan 8.270 nan 0.000 0.438 105 L N -0.483 120.740 121.223 -0.000 0.000 1.955 105 L HA -0.177 4.163 4.340 0.001 0.000 0.213 105 L C 2.741 179.625 176.870 0.023 0.000 1.072 105 L CA 1.674 56.453 54.840 -0.101 0.000 0.755 105 L CB -0.766 41.077 42.059 -0.361 0.000 0.888 105 L HN 0.417 nan 8.230 nan 0.000 0.432 106 L N 0.586 121.864 121.223 0.092 0.000 2.129 106 L HA -0.133 4.208 4.340 0.001 0.000 0.212 106 L C 2.193 179.168 176.870 0.175 0.000 1.087 106 L CA 2.130 57.067 54.840 0.162 0.000 0.757 106 L CB -1.186 41.018 42.059 0.242 0.000 0.896 106 L HN 0.195 nan 8.230 nan 0.000 0.434 107 G N -0.626 108.291 108.800 0.195 0.000 2.434 107 G HA2 -0.287 3.674 3.960 0.001 0.000 0.214 107 G HA3 -0.287 3.674 3.960 0.001 0.000 0.214 107 G C 1.403 176.374 174.900 0.119 0.000 1.202 107 G CA 0.676 45.895 45.100 0.199 0.000 0.788 107 G HN 0.491 nan 8.290 nan 0.000 0.539 108 N N 0.480 119.243 118.700 0.105 0.000 2.289 108 N HA -0.091 4.649 4.740 0.001 0.000 0.184 108 N C 2.122 177.684 175.510 0.088 0.000 1.016 108 N CA 0.844 53.953 53.050 0.098 0.000 0.872 108 N CB -0.086 38.458 38.487 0.095 0.000 0.973 108 N HN 0.189 nan 8.380 nan 0.000 0.433 109 V N 1.142 121.111 119.914 0.091 0.000 2.871 109 V HA -0.086 4.035 4.120 0.001 0.000 0.256 109 V C 2.071 178.169 176.094 0.007 0.000 1.082 109 V CA 0.610 62.955 62.300 0.075 0.000 1.105 109 V CB -0.232 31.663 31.823 0.119 0.000 0.713 109 V HN 0.178 nan 8.190 nan 0.000 0.473 110 L N -0.137 121.073 121.223 -0.021 0.000 2.240 110 L HA 0.042 4.383 4.340 0.001 0.000 0.211 110 L C 2.143 178.942 176.870 -0.120 0.000 1.106 110 L CA 1.707 56.480 54.840 -0.113 0.000 0.793 110 L CB -0.221 41.683 42.059 -0.258 0.000 0.927 110 L HN 0.141 nan 8.230 nan 0.000 0.446 111 V N -1.583 118.301 119.914 -0.049 0.000 2.407 111 V HA -0.142 3.978 4.120 0.001 0.000 0.245 111 V C 2.445 178.415 176.094 -0.207 0.000 1.041 111 V CA 1.368 63.633 62.300 -0.058 0.000 1.040 111 V CB -0.591 31.315 31.823 0.138 0.000 0.671 111 V HN 0.261 nan 8.190 nan 0.000 0.455 112 V N -0.119 119.741 119.914 -0.091 0.000 2.490 112 V HA -0.174 3.946 4.120 0.001 0.000 0.250 112 V C 2.370 178.378 176.094 -0.144 0.000 1.061 112 V CA 1.630 63.873 62.300 -0.094 0.000 1.064 112 V CB -0.199 31.614 31.823 -0.016 0.000 0.670 112 V HN 0.426 nan 8.190 nan 0.000 0.461 113 V N -0.501 119.337 119.914 -0.127 0.000 2.788 113 V HA -0.087 4.033 4.120 0.001 0.000 0.251 113 V C 2.122 178.175 176.094 -0.069 0.000 1.068 113 V CA 1.211 63.478 62.300 -0.056 0.000 1.090 113 V CB -0.140 31.664 31.823 -0.032 0.000 0.710 113 V HN 0.445 nan 8.190 nan 0.000 0.467 114 L N 0.005 121.051 121.223 -0.296 0.000 2.056 114 L HA -0.099 4.242 4.340 0.001 0.000 0.207 114 L C 2.776 179.320 176.870 -0.543 0.000 1.078 114 L CA 1.379 55.972 54.840 -0.411 0.000 0.749 114 L CB -0.895 40.719 42.059 -0.741 0.000 0.901 114 L HN 0.352 nan 8.230 nan 0.000 0.433 115 A N 1.680 124.021 122.820 -0.798 0.000 1.859 115 A HA -0.285 4.035 4.320 0.001 0.000 0.218 115 A C 2.357 179.843 177.584 -0.163 0.000 1.209 115 A CA 2.450 54.206 52.037 -0.467 0.000 0.639 115 A CB -0.779 18.079 19.000 -0.236 0.000 0.835 115 A HN 0.563 nan 8.150 nan 0.000 0.450 116 R N -1.970 118.442 120.500 -0.147 0.000 2.193 116 R HA -0.137 4.204 4.340 0.001 0.000 0.229 116 R C 1.921 178.083 176.300 -0.229 0.000 1.110 116 R CA 1.704 57.709 56.100 -0.158 0.000 0.988 116 R CB -0.670 29.521 30.300 -0.181 0.000 0.871 116 R HN 0.688 nan 8.270 nan 0.000 0.458 117 H N -0.454 118.490 119.070 -0.210 0.000 2.384 117 H HA 0.045 4.602 4.556 0.001 0.000 0.300 117 H C 0.708 175.735 175.328 -0.502 0.000 1.057 117 H CA 1.247 57.077 56.048 -0.364 0.000 1.370 117 H CB 0.168 29.676 29.762 -0.423 0.000 1.417 117 H HN 0.246 nan 8.280 nan 0.000 0.527 118 F N 0.324 120.270 119.950 -0.006 0.000 2.639 118 F HA 0.229 4.756 4.527 0.001 0.000 0.302 118 F C 1.833 177.661 175.800 0.046 0.000 1.097 118 F CA 0.280 58.296 58.000 0.026 0.000 1.294 118 F CB 0.247 39.285 39.000 0.062 0.000 1.027 118 F HN 0.172 nan 8.300 nan 0.000 0.550 119 G N 1.582 110.451 108.800 0.115 0.000 2.684 119 G HA2 -0.413 3.548 3.960 0.001 0.000 0.342 119 G HA3 -0.413 3.548 3.960 0.001 0.000 0.342 119 G C 1.453 176.444 174.900 0.152 0.000 1.316 119 G CA 0.793 45.948 45.100 0.092 0.000 0.994 119 G HN 0.299 nan 8.290 nan 0.000 0.541 120 K N 1.401 121.867 120.400 0.110 0.000 2.519 120 K HA -0.021 4.300 4.320 0.001 0.000 0.196 120 K C 1.115 177.787 176.600 0.121 0.000 1.041 120 K CA 1.327 57.675 56.287 0.102 0.000 0.954 120 K CB -0.016 32.523 32.500 0.065 0.000 0.774 120 K HN 0.522 nan 8.250 nan 0.000 0.480 121 D N -0.087 120.415 120.400 0.171 0.000 2.325 121 D HA -0.007 4.633 4.640 0.001 0.000 0.225 121 D C -0.352 176.070 176.300 0.203 0.000 1.096 121 D CA 0.063 54.164 54.000 0.167 0.000 0.844 121 D CB -0.132 40.787 40.800 0.198 0.000 0.925 121 D HN 0.053 nan 8.370 nan 0.000 0.513 122 F N 2.420 122.405 119.950 0.057 0.000 2.532 122 F HA 0.116 4.643 4.527 0.001 0.000 0.313 122 F C 0.493 176.306 175.800 0.022 0.000 1.301 122 F CA -0.842 57.168 58.000 0.017 0.000 1.154 122 F CB -0.078 38.938 39.000 0.026 0.000 1.335 122 F HN -0.294 nan 8.300 nan 0.000 0.542 123 T N 0.491 115.004 114.554 -0.067 0.000 2.906 123 T HA 0.072 4.422 4.350 0.001 0.000 0.320 123 T C -1.398 173.222 174.700 -0.133 0.000 1.088 123 T CA -1.190 60.873 62.100 -0.062 0.000 1.120 123 T CB 0.770 69.609 68.868 -0.048 0.000 1.000 123 T HN 0.247 nan 8.240 nan 0.000 0.550 124 P HA -0.106 nan 4.420 nan 0.000 0.222 124 P C 0.842 178.093 177.300 -0.082 0.000 1.142 124 P CA 1.022 64.088 63.100 -0.056 0.000 0.788 124 P CB 0.179 31.872 31.700 -0.012 0.000 0.767 125 E N -0.361 119.786 120.200 -0.088 0.000 2.051 125 E HA -0.071 4.280 4.350 0.001 0.000 0.189 125 E C 1.905 178.436 176.600 -0.115 0.000 0.979 125 E CA 0.496 56.849 56.400 -0.078 0.000 0.803 125 E CB -1.208 28.459 29.700 -0.056 0.000 0.761 125 E HN 0.100 nan 8.360 nan 0.000 0.451 126 L N 0.957 122.068 121.223 -0.187 0.000 2.141 126 L HA -0.120 4.221 4.340 0.001 0.000 0.209 126 L C 2.203 178.889 176.870 -0.307 0.000 1.094 126 L CA 1.771 56.473 54.840 -0.231 0.000 0.763 126 L CB -0.463 41.417 42.059 -0.298 0.000 0.908 126 L HN 0.153 nan 8.230 nan 0.000 0.437 127 Q N -0.962 118.526 119.800 -0.520 0.000 2.083 127 Q HA -0.158 4.182 4.340 0.001 0.000 0.198 127 Q C 2.197 178.179 176.000 -0.031 0.000 0.969 127 Q CA 1.479 57.082 55.803 -0.333 0.000 0.838 127 Q CB -0.170 28.441 28.738 -0.212 0.000 0.900 127 Q HN 0.549 nan 8.270 nan 0.000 0.436 128 A N 0.549 123.337 122.820 -0.053 0.000 1.929 128 A HA -0.312 4.008 4.320 0.001 0.000 0.221 128 A C 2.274 179.855 177.584 -0.006 0.000 1.211 128 A CA 2.353 54.381 52.037 -0.015 0.000 0.657 128 A CB -1.091 17.892 19.000 -0.029 0.000 0.827 128 A HN 0.502 nan 8.150 nan 0.000 0.462 129 S N -1.743 113.942 115.700 -0.026 0.000 2.348 129 S HA -0.164 4.306 4.470 0.001 0.000 0.221 129 S C 1.813 176.364 174.600 -0.082 0.000 1.033 129 S CA 1.568 59.726 58.200 -0.069 0.000 1.010 129 S CB -0.636 62.496 63.200 -0.114 0.000 0.891 129 S HN 0.640 nan 8.310 nan 0.000 0.442 130 Y N 2.307 122.585 120.300 -0.038 0.000 2.151 130 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 130 Y C 2.842 178.768 175.900 0.043 0.000 1.166 130 Y CA 1.396 59.515 58.100 0.031 0.000 1.163 130 Y CB -0.281 38.257 38.460 0.130 0.000 0.974 130 Y HN 0.225 nan 8.280 nan 0.000 0.511 131 Q N 0.419 120.316 119.800 0.161 0.000 2.170 131 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 131 Q C 1.992 178.016 176.000 0.040 0.000 0.976 131 Q CA 1.418 57.285 55.803 0.106 0.000 0.858 131 Q CB -0.337 28.450 28.738 0.082 0.000 0.907 131 Q HN 0.536 nan 8.270 nan 0.000 0.433 132 K N -0.060 120.337 120.400 -0.004 0.000 2.032 132 K HA -0.102 4.218 4.320 0.001 0.000 0.209 132 K C 2.219 178.778 176.600 -0.067 0.000 1.048 132 K CA 1.382 57.642 56.287 -0.045 0.000 0.927 132 K CB -0.078 32.380 32.500 -0.071 0.000 0.712 132 K HN -0.017 nan 8.250 nan 0.000 0.441 133 V N 0.717 120.575 119.914 -0.094 0.000 2.283 133 V HA -0.195 3.926 4.120 0.001 0.000 0.243 133 V C 2.226 178.302 176.094 -0.030 0.000 1.039 133 V CA 1.341 63.574 62.300 -0.112 0.000 1.016 133 V CB -0.254 31.445 31.823 -0.206 0.000 0.650 133 V HN 0.073 nan 8.190 nan 0.000 0.449 134 V N 0.609 120.569 119.914 0.077 0.000 2.324 134 V HA -0.325 3.795 4.120 0.001 0.000 0.250 134 V C 2.703 178.821 176.094 0.039 0.000 1.060 134 V CA 2.225 64.609 62.300 0.139 0.000 1.042 134 V CB -1.258 30.676 31.823 0.184 0.000 0.650 134 V HN 0.565 nan 8.190 nan 0.000 0.450 135 A N 0.513 123.340 122.820 0.011 0.000 1.858 135 A HA -0.087 4.233 4.320 0.001 0.000 0.216 135 A C 2.466 180.009 177.584 -0.070 0.000 1.190 135 A CA 2.006 54.033 52.037 -0.017 0.000 0.617 135 A CB -1.376 17.617 19.000 -0.011 0.000 0.827 135 A HN 0.524 nan 8.150 nan 0.000 0.443 136 G N -0.697 108.046 108.800 -0.095 0.000 2.422 136 G HA2 -0.096 3.865 3.960 0.001 0.000 0.218 136 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 136 G C 1.472 176.229 174.900 -0.238 0.000 1.146 136 G CA 1.272 46.289 45.100 -0.138 0.000 0.769 136 G HN 0.338 nan 8.290 nan 0.000 0.547 137 V N 1.429 121.155 119.914 -0.313 0.000 2.427 137 V HA -0.100 4.021 4.120 0.001 0.000 0.248 137 V C 3.273 179.004 176.094 -0.606 0.000 1.051 137 V CA 1.863 63.790 62.300 -0.623 0.000 1.048 137 V CB -0.754 30.631 31.823 -0.731 0.000 0.666 137 V HN 0.464 nan 8.190 nan 0.000 0.456 138 A N 0.488 123.105 122.820 -0.338 0.000 1.969 138 A HA -0.188 4.133 4.320 0.001 0.000 0.218 138 A C 2.075 179.561 177.584 -0.164 0.000 1.169 138 A CA 1.762 53.663 52.037 -0.226 0.000 0.635 138 A CB -0.566 18.415 19.000 -0.031 0.000 0.810 138 A HN 0.595 nan 8.150 nan 0.000 0.445 139 N N 0.691 119.303 118.700 -0.146 0.000 2.142 139 N HA -0.099 4.641 4.740 0.001 0.000 0.186 139 N C 1.928 177.395 175.510 -0.072 0.000 1.023 139 N CA 1.500 54.504 53.050 -0.077 0.000 0.852 139 N CB -0.595 37.853 38.487 -0.065 0.000 0.998 139 N HN 0.470 nan 8.380 nan 0.000 0.424 140 A N 1.764 124.473 122.820 -0.186 0.000 1.835 140 A HA -0.063 4.257 4.320 0.001 0.000 0.215 140 A C 2.401 179.948 177.584 -0.062 0.000 1.199 140 A CA 1.024 52.970 52.037 -0.152 0.000 0.615 140 A CB -1.021 17.818 19.000 -0.269 0.000 0.838 140 A HN 0.200 nan 8.150 nan 0.000 0.444 141 L N -0.774 120.284 121.223 -0.275 0.000 2.129 141 L HA -0.260 4.080 4.340 0.001 0.000 0.212 141 L C 2.916 179.808 176.870 0.037 0.000 1.087 141 L CA 1.176 55.854 54.840 -0.270 0.000 0.757 141 L CB -0.372 41.129 42.059 -0.931 0.000 0.896 141 L HN 0.486 nan 8.230 nan 0.000 0.434 142 A N -1.605 121.222 122.820 0.011 0.000 2.072 142 A HA -0.191 4.130 4.320 0.001 0.000 0.216 142 A C 1.927 179.620 177.584 0.183 0.000 1.156 142 A CA 0.903 52.891 52.037 -0.083 0.000 0.701 142 A CB -0.603 18.330 19.000 -0.111 0.000 0.816 142 A HN 0.468 nan 8.150 nan 0.000 0.458 143 H N 0.659 119.788 119.070 0.098 0.000 2.304 143 H HA -0.232 4.324 4.556 0.001 0.000 0.287 143 H C 1.544 176.950 175.328 0.130 0.000 1.112 143 H CA 2.843 58.961 56.048 0.117 0.000 1.200 143 H CB -0.200 29.614 29.762 0.086 0.000 1.349 143 H HN 0.427 nan 8.280 nan 0.000 0.477 144 K N -0.379 120.082 120.400 0.102 0.000 3.165 144 K HA 0.149 4.470 4.320 0.001 0.000 0.259 144 K C -0.189 176.260 176.600 -0.252 0.000 1.282 144 K CA 0.083 56.245 56.287 -0.208 0.000 1.259 144 K CB -1.120 31.334 32.500 -0.077 0.000 1.546 144 K HN 0.528 nan 8.250 nan 0.000 0.384 145 Y N 0.024 120.107 120.300 -0.362 0.000 2.584 145 Y HA 0.160 4.710 4.550 0.001 0.000 0.254 145 Y C 0.859 176.665 175.900 -0.156 0.000 1.177 145 Y CA -1.346 56.649 58.100 -0.175 0.000 1.216 145 Y CB -0.209 38.232 38.460 -0.031 0.000 1.172 145 Y HN 0.707 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.118 119.070 0.080 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.069 56.048 0.034 0.000 1.023 146 H CB 0.000 29.763 29.762 0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496