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 1p4m_1_A DATA FIRST_RESID 9 DATA SEQUENCE RHLPYFCRGQ VVRGFGRGSK QLGIPTANFP EQVVDNLPAD ISTGIYYGWA DATA SEQUENCE SVGSGDVHKM VVSIGWNPYY KNTKKSMETH IMHTFKEDFY GEILNVAIVG DATA SEQUENCE YLRPEKNFDS LESLISAIQG DIEEAKKRLE LPEYLKIKED NFFQVSK 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.255 176.300 -0.075 0.000 0.893 9 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 9 R CB 0.000 nan 30.300 nan 0.000 0.687 10 H N 0.509 119.588 119.070 0.014 0.000 2.487 10 H HA 0.600 5.155 4.556 -0.000 0.000 0.290 10 H C -0.145 175.222 175.328 0.065 0.000 1.081 10 H CA 0.123 56.195 56.048 0.040 0.000 1.116 10 H CB 0.344 30.110 29.762 0.006 0.000 1.560 10 H HN 0.319 nan 8.280 nan 0.000 0.548 11 L N 2.306 123.591 121.223 0.103 0.000 2.322 11 L HA 0.382 4.721 4.340 -0.001 0.000 0.279 11 L C -1.776 175.128 176.870 0.057 0.000 1.036 11 L CA -2.144 52.736 54.840 0.067 0.000 0.807 11 L CB 1.137 43.231 42.059 0.058 0.000 1.226 11 L HN 0.132 nan 8.230 nan 0.000 0.433 12 P HA 0.107 nan 4.420 nan 0.000 0.279 12 P C -1.556 175.605 177.300 -0.231 0.000 1.239 12 P CA -0.176 62.829 63.100 -0.159 0.000 0.789 12 P CB 0.788 32.333 31.700 -0.258 0.000 0.933 13 Y N 2.469 122.503 120.300 -0.443 0.000 2.328 13 Y HA 0.478 5.027 4.550 -0.001 0.000 0.337 13 Y C -1.109 174.459 175.900 -0.553 0.000 0.966 13 Y CA -0.968 56.932 58.100 -0.333 0.000 1.136 13 Y CB 0.783 39.122 38.460 -0.202 0.000 1.170 13 Y HN 0.165 nan 8.280 nan 0.000 0.470 14 F N 5.700 125.144 119.950 -0.844 0.000 2.436 14 F HA 0.598 5.124 4.527 -0.001 0.000 0.340 14 F C 0.000 175.294 175.800 -0.843 0.000 1.113 14 F CA -0.622 56.796 58.000 -0.970 0.000 1.022 14 F CB 1.040 39.271 39.000 -1.282 0.000 1.128 14 F HN 0.686 nan 8.300 nan 0.000 0.466 15 C N 1.969 121.113 119.300 -0.261 0.000 3.288 15 C HA 0.906 5.365 4.460 -0.001 0.000 0.318 15 C C -1.165 173.900 174.990 0.125 0.000 1.356 15 C CA -1.304 57.663 59.018 -0.085 0.000 1.359 15 C CB 2.238 29.903 27.740 -0.125 0.000 1.688 15 C HN 0.957 nan 8.230 nan 0.000 0.467 16 R N 0.736 121.199 120.500 -0.063 0.000 2.725 16 R HA 0.847 5.186 4.340 -0.001 0.000 0.277 16 R C -0.408 175.701 176.300 -0.318 0.000 0.987 16 R CA -0.284 55.791 56.100 -0.042 0.000 0.901 16 R CB 2.514 32.829 30.300 0.025 0.000 1.207 16 R HN 1.460 nan 8.270 nan 0.000 0.463 17 G N 0.773 109.477 108.800 -0.161 0.000 2.632 17 G HA2 0.185 4.144 3.960 -0.001 0.000 0.292 17 G HA3 0.185 4.144 3.960 -0.001 0.000 0.292 17 G C -1.498 173.568 174.900 0.278 0.000 1.465 17 G CA -0.877 44.161 45.100 -0.104 0.000 0.824 17 G HN 0.371 nan 8.290 nan 0.000 0.509 18 Q N -0.173 119.757 119.800 0.216 0.000 2.330 18 Q HA 0.296 4.635 4.340 -0.001 0.000 0.279 18 Q C 0.050 176.235 176.000 0.307 0.000 1.024 18 Q CA -0.117 55.822 55.803 0.228 0.000 0.900 18 Q CB 1.937 30.769 28.738 0.155 0.000 1.221 18 Q HN 0.277 nan 8.270 nan 0.000 0.396 19 V N 4.038 124.101 119.914 0.249 0.000 2.455 19 V HA 0.197 4.316 4.120 -0.001 0.000 0.273 19 V C 0.234 176.451 176.094 0.205 0.000 1.045 19 V CA -0.237 62.172 62.300 0.180 0.000 0.976 19 V CB 0.724 32.619 31.823 0.119 0.000 0.993 19 V HN 0.578 nan 8.190 nan 0.000 0.475 20 V N 3.259 123.292 119.914 0.198 0.000 3.001 20 V HA 0.678 4.798 4.120 -0.001 0.000 0.314 20 V C -0.101 176.109 176.094 0.193 0.000 1.099 20 V CA -1.351 61.077 62.300 0.214 0.000 0.989 20 V CB 1.918 33.833 31.823 0.153 0.000 1.040 20 V HN 0.726 nan 8.190 nan 0.000 0.434 21 R N 0.870 121.391 120.500 0.036 0.000 2.582 21 R HA 0.599 4.938 4.340 -0.001 0.000 0.271 21 R C 0.534 176.625 176.300 -0.349 0.000 1.078 21 R CA 0.436 56.450 56.100 -0.144 0.000 1.127 21 R CB 1.321 31.373 30.300 -0.414 0.000 1.038 21 R HN 1.123 nan 8.270 nan 0.000 0.500 22 G N 1.032 109.604 108.800 -0.381 0.000 2.795 22 G HA2 0.556 4.515 3.960 -0.001 0.000 0.267 22 G HA3 0.556 4.515 3.960 -0.001 0.000 0.267 22 G C -1.069 173.317 174.900 -0.856 0.000 1.362 22 G CA -0.560 44.218 45.100 -0.537 0.000 1.048 22 G HN 0.340 nan 8.290 nan 0.000 0.547 23 F N -1.211 118.754 119.950 0.026 0.000 2.631 23 F HA 0.713 5.241 4.527 0.001 0.000 0.350 23 F C 1.084 176.889 175.800 0.009 0.000 1.080 23 F CA 0.191 58.188 58.000 -0.005 0.000 1.026 23 F CB 1.060 40.032 39.000 -0.047 0.000 1.347 23 F HN 1.072 nan 8.300 nan 0.000 0.501 24 G N 0.961 109.873 108.800 0.187 0.000 2.633 24 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.263 24 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.263 24 G C -0.654 174.277 174.900 0.053 0.000 1.310 24 G CA -0.691 44.472 45.100 0.104 0.000 0.914 24 G HN 0.705 nan 8.290 nan 0.000 0.569 25 R N 0.402 120.925 120.500 0.039 0.000 2.297 25 R HA 0.515 4.854 4.340 -0.001 0.000 0.308 25 R C 0.954 177.258 176.300 0.007 0.000 1.029 25 R CA -0.034 56.076 56.100 0.016 0.000 0.929 25 R CB 0.988 31.296 30.300 0.014 0.000 1.046 25 R HN 0.910 nan 8.270 nan 0.000 0.461 26 G N 0.427 109.223 108.800 -0.007 0.000 2.554 26 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.238 26 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.238 26 G C 0.898 175.790 174.900 -0.012 0.000 1.259 26 G CA -0.530 44.564 45.100 -0.011 0.000 0.843 26 G HN 0.694 nan 8.290 nan 0.000 0.582 27 S N 0.391 116.081 115.700 -0.017 0.000 2.607 27 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 27 S C 1.764 176.342 174.600 -0.037 0.000 0.969 27 S CA 0.551 58.733 58.200 -0.030 0.000 0.927 27 S CB -0.003 63.173 63.200 -0.039 0.000 0.772 27 S HN 0.652 nan 8.310 nan 0.000 0.533 28 K N 1.755 122.139 120.400 -0.027 0.000 2.173 28 K HA -0.264 4.056 4.320 -0.001 0.000 0.207 28 K C 2.454 179.040 176.600 -0.023 0.000 1.046 28 K CA 1.918 58.192 56.287 -0.022 0.000 0.929 28 K CB -0.293 32.197 32.500 -0.016 0.000 0.720 28 K HN 0.834 nan 8.250 nan 0.000 0.453 29 Q N 0.335 120.122 119.800 -0.022 0.000 2.291 29 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 29 Q C 1.422 177.404 176.000 -0.030 0.000 0.976 29 Q CA 1.212 57.002 55.803 -0.021 0.000 0.875 29 Q CB -0.196 28.532 28.738 -0.016 0.000 0.927 29 Q HN 0.324 nan 8.270 nan 0.000 0.450 30 L N -0.258 120.939 121.223 -0.042 0.000 2.607 30 L HA 0.356 4.695 4.340 -0.001 0.000 0.228 30 L C 1.072 177.903 176.870 -0.065 0.000 1.123 30 L CA 0.224 55.029 54.840 -0.058 0.000 0.890 30 L CB 0.006 42.020 42.059 -0.076 0.000 1.103 30 L HN 0.526 nan 8.230 nan 0.000 0.468 31 G N 1.480 110.250 108.800 -0.051 0.000 2.148 31 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 31 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 31 G C 0.216 175.078 174.900 -0.064 0.000 0.981 31 G CA 0.121 45.196 45.100 -0.042 0.000 0.670 31 G HN 0.383 nan 8.290 nan 0.000 0.528 32 I N 1.729 122.233 120.570 -0.111 0.000 2.750 32 I HA 0.251 4.420 4.170 -0.001 0.000 0.279 32 I C -2.274 173.777 176.117 -0.111 0.000 1.206 32 I CA -2.159 58.991 61.300 -0.250 0.000 1.101 32 I CB 1.647 39.411 38.000 -0.395 0.000 1.431 32 I HN -0.134 nan 8.210 nan 0.000 0.551 33 P HA 0.119 nan 4.420 nan 0.000 0.271 33 P C -0.325 177.037 177.300 0.105 0.000 1.216 33 P CA 0.146 63.273 63.100 0.045 0.000 0.776 33 P CB 0.789 32.496 31.700 0.011 0.000 0.881 34 T N -0.720 113.837 114.554 0.005 0.000 2.847 34 T HA 0.673 5.022 4.350 -0.001 0.000 0.291 34 T C -0.183 174.471 174.700 -0.076 0.000 0.998 34 T CA -0.888 61.214 62.100 0.004 0.000 0.967 34 T CB 1.088 69.957 68.868 0.003 0.000 0.954 34 T HN 0.416 nan 8.240 nan 0.000 0.441 35 A N 4.353 127.107 122.820 -0.110 0.000 2.328 35 A HA 0.613 4.932 4.320 -0.001 0.000 0.284 35 A C 0.229 177.699 177.584 -0.190 0.000 1.160 35 A CA -0.895 51.032 52.037 -0.184 0.000 0.818 35 A CB 0.202 19.111 19.000 -0.152 0.000 1.087 35 A HN 0.856 nan 8.150 nan 0.000 0.504 36 N N 1.063 119.686 118.700 -0.128 0.000 2.492 36 N HA 0.527 5.267 4.740 -0.001 0.000 0.289 36 N C -1.312 174.192 175.510 -0.009 0.000 1.133 36 N CA -0.053 52.957 53.050 -0.068 0.000 0.961 36 N CB 1.005 39.512 38.487 0.034 0.000 1.186 36 N HN 0.432 nan 8.380 nan 0.000 0.493 37 F N 0.677 120.685 119.950 0.097 0.000 2.470 37 F HA 0.474 5.001 4.527 -0.001 0.000 0.329 37 F C -1.672 174.198 175.800 0.116 0.000 1.072 37 F CA -2.332 55.730 58.000 0.104 0.000 0.989 37 F CB 0.477 39.538 39.000 0.102 0.000 1.193 37 F HN 0.229 nan 8.300 nan 0.000 0.481 38 P HA 0.032 nan 4.420 nan 0.000 0.269 38 P C 0.840 178.268 177.300 0.212 0.000 1.215 38 P CA 0.024 63.259 63.100 0.224 0.000 0.780 38 P CB 0.550 32.343 31.700 0.156 0.000 0.898 39 E N 1.730 122.059 120.200 0.214 0.000 2.197 39 E HA -0.372 3.978 4.350 -0.001 0.000 0.205 39 E C 1.640 178.318 176.600 0.130 0.000 1.029 39 E CA 1.895 58.418 56.400 0.205 0.000 0.828 39 E CB 0.013 29.821 29.700 0.180 0.000 0.737 39 E HN 0.583 nan 8.360 nan 0.000 0.464 40 Q N -0.420 119.433 119.800 0.089 0.000 2.135 40 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 40 Q C 2.174 178.195 176.000 0.035 0.000 0.981 40 Q CA 1.949 57.782 55.803 0.049 0.000 0.856 40 Q CB -0.312 28.444 28.738 0.031 0.000 0.902 40 Q HN 0.185 nan 8.270 nan 0.000 0.425 41 V N 1.099 121.028 119.914 0.025 0.000 2.283 41 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 41 V C 2.421 178.536 176.094 0.036 0.000 1.039 41 V CA 1.451 63.728 62.300 -0.039 0.000 1.016 41 V CB -0.295 31.384 31.823 -0.239 0.000 0.650 41 V HN 0.281 nan 8.190 nan 0.000 0.449 42 V N 0.356 120.331 119.914 0.102 0.000 2.407 42 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 42 V C 2.150 178.272 176.094 0.045 0.000 1.055 42 V CA 2.058 64.414 62.300 0.094 0.000 1.049 42 V CB -0.838 31.063 31.823 0.131 0.000 0.662 42 V HN 0.534 nan 8.190 nan 0.000 0.455 43 D N 0.186 120.624 120.400 0.064 0.000 2.309 43 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 43 D C 1.754 178.066 176.300 0.020 0.000 0.968 43 D CA 0.853 54.882 54.000 0.048 0.000 0.882 43 D CB -0.348 40.489 40.800 0.061 0.000 0.918 43 D HN 0.462 nan 8.370 nan 0.000 0.503 44 N N 0.020 118.734 118.700 0.022 0.000 2.280 44 N HA 0.059 4.799 4.740 -0.001 0.000 0.192 44 N C 0.218 175.734 175.510 0.009 0.000 1.109 44 N CA -0.084 52.983 53.050 0.029 0.000 0.855 44 N CB 0.984 39.503 38.487 0.053 0.000 0.974 44 N HN 0.201 nan 8.380 nan 0.000 0.482 45 L N 2.546 123.716 121.223 -0.087 0.000 2.485 45 L HA 0.119 4.459 4.340 -0.001 0.000 0.275 45 L C -1.849 174.845 176.870 -0.293 0.000 1.207 45 L CA -1.255 53.386 54.840 -0.330 0.000 0.855 45 L CB -0.152 41.690 42.059 -0.362 0.000 1.114 45 L HN -0.135 nan 8.230 nan 0.000 0.485 46 P HA 0.018 nan 4.420 nan 0.000 0.269 46 P C 0.109 177.238 177.300 -0.285 0.000 1.215 46 P CA -0.228 62.631 63.100 -0.402 0.000 0.780 46 P CB 0.803 32.029 31.700 -0.790 0.000 0.898 47 A N 2.481 125.195 122.820 -0.178 0.000 2.076 47 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 47 A C 1.456 178.988 177.584 -0.086 0.000 1.160 47 A CA 2.016 53.996 52.037 -0.095 0.000 0.653 47 A CB -1.355 17.626 19.000 -0.030 0.000 0.801 47 A HN 0.697 nan 8.150 nan 0.000 0.455 48 D N -0.749 119.591 120.400 -0.099 0.000 2.347 48 D HA 0.033 4.672 4.640 -0.001 0.000 0.215 48 D C 0.546 176.809 176.300 -0.061 0.000 0.976 48 D CA 0.197 54.173 54.000 -0.040 0.000 0.884 48 D CB -0.369 40.460 40.800 0.047 0.000 0.915 48 D HN 0.449 nan 8.370 nan 0.000 0.526 49 I N 2.239 122.726 120.570 -0.139 0.000 2.278 49 I HA 0.040 4.210 4.170 -0.001 0.000 0.300 49 I C 0.708 176.765 176.117 -0.101 0.000 1.174 49 I CA -0.555 60.659 61.300 -0.144 0.000 1.347 49 I CB -0.222 37.555 38.000 -0.373 0.000 1.473 49 I HN 0.106 nan 8.210 nan 0.000 0.595 50 S N 3.638 119.330 115.700 -0.014 0.000 2.587 50 S HA 0.140 4.610 4.470 -0.001 0.000 0.260 50 S C 0.657 175.285 174.600 0.046 0.000 1.353 50 S CA -0.705 57.482 58.200 -0.022 0.000 0.995 50 S CB 0.701 63.877 63.200 -0.039 0.000 0.912 50 S HN 0.633 nan 8.310 nan 0.000 0.568 51 T N -1.142 113.367 114.554 -0.074 0.000 2.856 51 T HA 0.621 4.970 4.350 -0.001 0.000 0.306 51 T C 0.802 175.603 174.700 0.169 0.000 1.062 51 T CA -0.012 62.043 62.100 -0.074 0.000 1.083 51 T CB 0.080 68.760 68.868 -0.313 0.000 0.984 51 T HN 2.015 nan 8.240 nan 0.000 0.542 52 G N 0.595 109.494 108.800 0.165 0.000 2.325 52 G HA2 0.296 4.256 3.960 -0.001 0.000 0.285 52 G HA3 0.296 4.256 3.960 -0.001 0.000 0.285 52 G C -1.700 173.243 174.900 0.072 0.000 1.303 52 G CA -0.703 44.456 45.100 0.099 0.000 0.970 52 G HN 0.818 nan 8.290 nan 0.000 0.490 53 I N 0.660 121.103 120.570 -0.212 0.000 2.404 53 I HA 0.655 4.825 4.170 -0.001 0.000 0.293 53 I C -0.538 175.426 176.117 -0.255 0.000 0.992 53 I CA -1.004 60.234 61.300 -0.103 0.000 1.149 53 I CB 0.813 38.741 38.000 -0.119 0.000 1.315 53 I HN 0.524 nan 8.210 nan 0.000 0.446 54 Y N 5.447 125.712 120.300 -0.059 0.000 2.662 54 Y HA 0.633 5.182 4.550 -0.001 0.000 0.335 54 Y C -0.252 175.642 175.900 -0.010 0.000 1.066 54 Y CA -0.762 57.298 58.100 -0.066 0.000 1.116 54 Y CB 1.890 40.310 38.460 -0.066 0.000 1.308 54 Y HN 0.511 nan 8.280 nan 0.000 0.502 55 Y N -1.457 118.864 120.300 0.034 0.000 2.581 55 Y HA 0.982 5.531 4.550 -0.001 0.000 0.345 55 Y C -0.217 175.588 175.900 -0.158 0.000 1.036 55 Y CA -1.123 56.919 58.100 -0.097 0.000 1.042 55 Y CB 1.727 40.077 38.460 -0.183 0.000 1.289 55 Y HN 0.764 nan 8.280 nan 0.000 0.471 56 G N -0.269 108.460 108.800 -0.118 0.000 2.485 56 G HA2 0.347 4.306 3.960 -0.001 0.000 0.182 56 G HA3 0.347 4.306 3.960 -0.001 0.000 0.182 56 G C -2.504 172.159 174.900 -0.395 0.000 1.172 56 G CA -1.126 43.824 45.100 -0.250 0.000 0.996 56 G HN 0.681 nan 8.290 nan 0.000 0.496 57 W N 0.180 121.568 121.300 0.146 0.000 2.844 57 W HA 0.794 5.453 4.660 -0.001 0.000 0.340 57 W C 0.032 176.681 176.519 0.216 0.000 1.093 57 W CA -0.204 57.208 57.345 0.111 0.000 1.212 57 W CB 2.705 32.184 29.460 0.032 0.000 1.422 57 W HN 0.939 nan 8.180 nan 0.000 0.515 58 A N 1.692 124.723 122.820 0.351 0.000 2.549 58 A HA 0.848 5.168 4.320 -0.001 0.000 0.297 58 A C -0.766 176.933 177.584 0.192 0.000 1.061 58 A CA -0.646 51.604 52.037 0.354 0.000 0.690 58 A CB 1.472 20.636 19.000 0.273 0.000 1.287 58 A HN 0.687 nan 8.150 nan 0.000 0.402 59 S N -0.038 115.820 115.700 0.263 0.000 2.632 59 S HA 0.828 5.297 4.470 -0.001 0.000 0.289 59 S C -1.022 173.629 174.600 0.084 0.000 1.115 59 S CA -0.710 57.563 58.200 0.121 0.000 0.889 59 S CB 1.552 64.785 63.200 0.056 0.000 1.116 59 S HN 1.154 nan 8.310 nan 0.000 0.486 60 V N 2.331 122.236 119.914 -0.015 0.000 2.417 60 V HA 0.698 4.817 4.120 -0.001 0.000 0.291 60 V C 1.434 177.491 176.094 -0.062 0.000 1.024 60 V CA 0.545 62.745 62.300 -0.166 0.000 0.861 60 V CB 0.390 31.857 31.823 -0.593 0.000 0.985 60 V HN 1.559 nan 8.190 nan 0.000 0.436 61 G N 5.056 113.836 108.800 -0.033 0.000 2.698 61 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.337 61 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.337 61 G C 1.043 175.938 174.900 -0.008 0.000 1.286 61 G CA 0.961 46.057 45.100 -0.007 0.000 1.000 61 G HN 1.486 nan 8.290 nan 0.000 0.547 62 S N 0.993 116.689 115.700 -0.006 0.000 2.577 62 S HA 0.535 5.005 4.470 -0.001 0.000 0.219 62 S C 1.289 175.878 174.600 -0.018 0.000 0.962 62 S CA 0.794 58.985 58.200 -0.014 0.000 0.921 62 S CB 0.282 63.474 63.200 -0.012 0.000 0.789 62 S HN 1.610 nan 8.310 nan 0.000 0.497 63 G N 1.004 109.796 108.800 -0.012 0.000 2.611 63 G HA2 0.358 4.318 3.960 -0.001 0.000 0.273 63 G HA3 0.358 4.318 3.960 -0.001 0.000 0.273 63 G C -0.542 174.297 174.900 -0.101 0.000 1.305 63 G CA -0.484 44.600 45.100 -0.027 0.000 1.010 63 G HN 0.248 nan 8.290 nan 0.000 0.509 64 D N -1.316 118.971 120.400 -0.189 0.000 2.360 64 D HA 0.299 4.938 4.640 -0.001 0.000 0.242 64 D C 0.309 176.243 176.300 -0.610 0.000 1.184 64 D CA -0.100 53.674 54.000 -0.377 0.000 0.930 64 D CB 1.478 42.021 40.800 -0.428 0.000 1.161 64 D HN 0.022 nan 8.370 nan 0.000 0.447 65 V N 2.483 122.013 119.914 -0.641 0.000 2.465 65 V HA 0.204 4.324 4.120 -0.001 0.000 0.279 65 V C 0.187 175.935 176.094 -0.577 0.000 1.045 65 V CA -0.230 61.689 62.300 -0.634 0.000 0.938 65 V CB 0.787 32.142 31.823 -0.780 0.000 0.986 65 V HN 0.443 nan 8.190 nan 0.000 0.467 66 H N 2.597 121.692 119.070 0.041 0.000 2.894 66 H HA 0.504 5.059 4.556 -0.001 0.000 0.368 66 H C -0.519 174.962 175.328 0.254 0.000 1.181 66 H CA -1.006 55.126 56.048 0.140 0.000 1.146 66 H CB 1.914 31.676 29.762 -0.000 0.000 1.839 66 H HN 0.517 nan 8.280 nan 0.000 0.557 67 K N 1.267 121.805 120.400 0.229 0.000 2.258 67 K HA 0.302 4.621 4.320 -0.001 0.000 0.264 67 K C -0.046 176.527 176.600 -0.045 0.000 1.007 67 K CA -0.169 56.024 56.287 -0.157 0.000 0.941 67 K CB 0.493 32.858 32.500 -0.225 0.000 0.966 67 K HN 0.408 nan 8.250 nan 0.000 0.480 68 M N -0.879 118.660 119.600 -0.101 0.000 2.578 68 M HA 0.410 4.890 4.480 -0.001 0.000 0.276 68 M C -1.096 175.214 176.300 0.017 0.000 1.245 68 M CA -1.201 54.092 55.300 -0.011 0.000 0.871 68 M CB 1.241 33.871 32.600 0.050 0.000 1.722 68 M HN 0.234 nan 8.290 nan 0.000 0.473 69 V N -0.366 119.593 119.914 0.075 0.000 2.628 69 V HA 1.003 5.122 4.120 -0.001 0.000 0.306 69 V C -0.962 175.194 176.094 0.103 0.000 1.045 69 V CA -0.826 61.536 62.300 0.104 0.000 0.905 69 V CB 1.611 33.497 31.823 0.105 0.000 0.997 69 V HN 0.848 nan 8.190 nan 0.000 0.436 70 V N 2.900 122.880 119.914 0.111 0.000 2.540 70 V HA 0.562 4.682 4.120 -0.001 0.000 0.302 70 V C 0.186 176.353 176.094 0.122 0.000 1.035 70 V CA -0.208 62.146 62.300 0.090 0.000 0.873 70 V CB 1.865 33.722 31.823 0.056 0.000 0.992 70 V HN 1.077 nan 8.190 nan 0.000 0.428 71 S N 5.451 121.199 115.700 0.081 0.000 2.438 71 S HA 0.663 5.132 4.470 -0.001 0.000 0.293 71 S C -0.577 174.055 174.600 0.052 0.000 1.141 71 S CA -0.468 57.780 58.200 0.080 0.000 1.080 71 S CB 0.100 63.330 63.200 0.051 0.000 0.978 71 S HN 0.530 nan 8.310 nan 0.000 0.479 72 I N 4.750 125.363 120.570 0.071 0.000 2.362 72 I HA 0.558 4.727 4.170 -0.001 0.000 0.289 72 I C 0.786 176.845 176.117 -0.096 0.000 0.994 72 I CA -0.474 60.809 61.300 -0.028 0.000 1.158 72 I CB 1.589 39.553 38.000 -0.060 0.000 1.315 72 I HN 0.722 nan 8.210 nan 0.000 0.451 73 G N 4.679 113.384 108.800 -0.158 0.000 2.949 73 G HA2 0.559 4.519 3.960 -0.001 0.000 0.285 73 G HA3 0.559 4.519 3.960 -0.001 0.000 0.285 73 G C -2.106 172.613 174.900 -0.301 0.000 1.395 73 G CA -0.660 44.320 45.100 -0.200 0.000 0.901 73 G HN 0.484 nan 8.290 nan 0.000 0.519 74 W N 0.466 121.759 121.300 -0.012 0.000 2.365 74 W HA 0.407 5.066 4.660 -0.002 0.000 0.316 74 W C 0.411 176.875 176.519 -0.091 0.000 1.164 74 W CA -0.651 56.669 57.345 -0.041 0.000 1.204 74 W CB 1.216 30.647 29.460 -0.047 0.000 1.213 74 W HN 0.300 nan 8.180 nan 0.000 0.539 75 N N 3.842 122.628 118.700 0.144 0.000 2.408 75 N HA 0.163 4.902 4.740 -0.001 0.000 0.257 75 N C -1.583 173.830 175.510 -0.162 0.000 1.064 75 N CA -1.631 51.374 53.050 -0.075 0.000 0.952 75 N CB 1.365 39.738 38.487 -0.190 0.000 1.093 75 N HN 0.121 nan 8.380 nan 0.000 0.490 76 P HA -0.047 nan 4.420 nan 0.000 0.226 76 P C -0.101 176.933 177.300 -0.443 0.000 1.146 76 P CA 1.194 63.982 63.100 -0.520 0.000 0.773 76 P CB 0.099 31.294 31.700 -0.841 0.000 0.772 77 Y N -3.999 116.230 120.300 -0.118 0.000 2.467 77 Y HA 0.194 4.743 4.550 -0.003 0.000 0.259 77 Y C 0.800 176.755 175.900 0.091 0.000 1.084 77 Y CA -0.570 57.482 58.100 -0.080 0.000 1.275 77 Y CB -0.374 38.000 38.460 -0.144 0.000 1.208 77 Y HN -0.176 nan 8.280 nan 0.000 0.511 78 Y N 2.412 122.806 120.300 0.156 0.000 2.376 78 Y HA 0.333 4.884 4.550 0.002 0.000 0.325 78 Y C 0.588 176.530 175.900 0.070 0.000 1.199 78 Y CA -2.695 55.468 58.100 0.105 0.000 1.206 78 Y CB 0.478 39.001 38.460 0.104 0.000 1.229 78 Y HN -0.033 nan 8.280 nan 0.000 0.480 79 K N 2.376 122.913 120.400 0.229 0.000 2.414 79 K HA 0.125 4.445 4.320 -0.001 0.000 0.272 79 K C -0.213 176.460 176.600 0.122 0.000 0.993 79 K CA -0.339 56.022 56.287 0.124 0.000 0.964 79 K CB 0.219 32.763 32.500 0.074 0.000 0.925 79 K HN 0.811 nan 8.250 nan 0.000 0.487 80 N N -0.534 118.211 118.700 0.076 0.000 6.832 80 N HA -0.176 4.564 4.740 -0.001 0.000 0.417 80 N C -0.922 174.633 175.510 0.075 0.000 0.938 80 N CA 1.195 54.285 53.050 0.066 0.000 1.317 80 N CB -1.270 37.265 38.487 0.079 0.000 0.820 80 N HN 0.961 nan 8.380 nan 0.000 0.305 81 T N -1.933 112.667 114.554 0.077 0.000 3.145 81 T HA 0.472 4.821 4.350 -0.001 0.000 0.362 81 T C 0.029 174.915 174.700 0.311 0.000 1.340 81 T CA -0.821 61.331 62.100 0.087 0.000 1.069 81 T CB 0.826 69.605 68.868 -0.149 0.000 1.129 81 T HN 0.281 nan 8.240 nan 0.000 0.585 82 K N 2.613 123.191 120.400 0.296 0.000 2.118 82 K HA 0.454 4.773 4.320 -0.001 0.000 0.267 82 K C 0.293 177.067 176.600 0.289 0.000 0.991 82 K CA -0.680 55.781 56.287 0.291 0.000 0.916 82 K CB 1.997 34.693 32.500 0.326 0.000 1.041 82 K HN 0.516 nan 8.250 nan 0.000 0.455 83 K N 0.474 120.962 120.400 0.147 0.000 2.148 83 K HA 0.290 4.609 4.320 -0.001 0.000 0.239 83 K C 0.140 176.749 176.600 0.016 0.000 1.018 83 K CA -0.518 55.756 56.287 -0.021 0.000 0.923 83 K CB 1.172 33.544 32.500 -0.213 0.000 1.117 83 K HN 0.745 nan 8.250 nan 0.000 0.477 84 S N 0.122 115.803 115.700 -0.032 0.000 2.599 84 S HA 0.720 5.190 4.470 -0.001 0.000 0.294 84 S C -0.851 173.752 174.600 0.004 0.000 1.094 84 S CA -0.974 57.237 58.200 0.019 0.000 0.931 84 S CB 1.552 64.765 63.200 0.023 0.000 1.093 84 S HN 0.644 nan 8.310 nan 0.000 0.488 85 M N 1.924 121.553 119.600 0.048 0.000 2.371 85 M HA 0.533 5.012 4.480 -0.001 0.000 0.287 85 M C -2.119 174.186 176.300 0.009 0.000 1.149 85 M CA -0.153 55.168 55.300 0.036 0.000 0.929 85 M CB 1.930 34.593 32.600 0.104 0.000 1.683 85 M HN 0.999 nan 8.290 nan 0.000 0.470 86 E N 2.295 122.483 120.200 -0.020 0.000 2.321 86 E HA 0.610 4.960 4.350 -0.001 0.000 0.278 86 E C -1.758 174.816 176.600 -0.043 0.000 0.902 86 E CA -0.928 55.440 56.400 -0.053 0.000 0.758 86 E CB 2.346 32.038 29.700 -0.014 0.000 1.213 86 E HN 0.511 nan 8.360 nan 0.000 0.426 87 T N 1.775 116.282 114.554 -0.079 0.000 2.824 87 T HA 0.289 4.638 4.350 -0.001 0.000 0.282 87 T C -1.419 173.313 174.700 0.053 0.000 0.993 87 T CA -0.597 61.489 62.100 -0.022 0.000 0.967 87 T CB 0.758 69.569 68.868 -0.096 0.000 0.960 87 T HN 0.537 nan 8.240 nan 0.000 0.441 88 H N 3.079 122.157 119.070 0.013 0.000 2.504 88 H HA 0.591 5.146 4.556 -0.001 0.000 0.322 88 H C -0.718 174.663 175.328 0.087 0.000 1.055 88 H CA -0.853 55.218 56.048 0.038 0.000 1.231 88 H CB 0.314 30.088 29.762 0.020 0.000 1.417 88 H HN 0.501 nan 8.280 nan 0.000 0.472 89 I N 5.504 125.821 120.570 -0.422 0.000 2.353 89 I HA 0.130 4.300 4.170 -0.001 0.000 0.293 89 I C -0.023 175.843 176.117 -0.417 0.000 0.992 89 I CA -0.742 60.437 61.300 -0.202 0.000 1.268 89 I CB 1.159 39.280 38.000 0.201 0.000 1.387 89 I HN 0.594 nan 8.210 nan 0.000 0.478 90 M N 6.686 126.177 119.600 -0.181 0.000 3.213 90 M HA 0.202 4.681 4.480 -0.001 0.000 0.275 90 M C -0.642 175.639 176.300 -0.033 0.000 1.424 90 M CA 0.471 55.723 55.300 -0.081 0.000 1.561 90 M CB -0.932 31.668 32.600 0.001 0.000 1.109 90 M HN 0.396 nan 8.290 nan 0.000 0.552 91 H N -1.167 117.769 119.070 -0.223 0.000 3.123 91 H HA 0.365 4.920 4.556 -0.001 0.000 0.346 91 H C -1.164 173.972 175.328 -0.320 0.000 1.138 91 H CA -0.627 55.150 56.048 -0.451 0.000 1.273 91 H CB 1.251 30.362 29.762 -1.085 0.000 1.926 91 H HN 0.240 nan 8.280 nan 0.000 0.524 92 T N 5.855 119.873 114.554 -0.894 0.000 2.737 92 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 92 T C -0.340 173.936 174.700 -0.708 0.000 0.922 92 T CA -0.026 61.750 62.100 -0.540 0.000 1.079 92 T CB -0.540 68.131 68.868 -0.327 0.000 0.892 92 T HN 0.225 nan 8.240 nan 0.000 0.514 93 F N 2.511 122.345 119.950 -0.193 0.000 2.385 93 F HA 0.366 4.893 4.527 -0.000 0.000 0.336 93 F C 1.634 177.432 175.800 -0.003 0.000 1.100 93 F CA -0.806 57.187 58.000 -0.012 0.000 1.116 93 F CB 1.277 40.398 39.000 0.201 0.000 1.166 93 F HN 0.403 nan 8.300 nan 0.000 0.511 94 K N 1.896 122.411 120.400 0.191 0.000 2.228 94 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 94 K C -0.047 176.633 176.600 0.134 0.000 1.051 94 K CA 1.149 57.506 56.287 0.116 0.000 0.960 94 K CB 0.222 32.776 32.500 0.091 0.000 0.743 94 K HN 0.883 nan 8.250 nan 0.000 0.458 95 E N -0.116 120.202 120.200 0.197 0.000 2.445 95 E HA 0.184 4.533 4.350 -0.001 0.000 0.279 95 E C -1.389 175.288 176.600 0.129 0.000 1.018 95 E CA -0.955 55.528 56.400 0.138 0.000 0.816 95 E CB 0.660 30.431 29.700 0.119 0.000 1.356 95 E HN -0.174 nan 8.360 nan 0.000 0.462 96 D N 0.537 120.945 120.400 0.013 0.000 2.361 96 D HA 0.168 4.808 4.640 -0.001 0.000 0.239 96 D C -0.056 176.179 176.300 -0.109 0.000 1.200 96 D CA 0.310 54.190 54.000 -0.201 0.000 0.915 96 D CB 0.224 40.953 40.800 -0.118 0.000 1.170 96 D HN 0.456 nan 8.370 nan 0.000 0.444 97 F N -1.656 118.118 119.950 -0.292 0.000 2.677 97 F HA 0.313 4.840 4.527 -0.001 0.000 0.388 97 F C -0.667 175.007 175.800 -0.210 0.000 1.400 97 F CA -1.241 56.633 58.000 -0.209 0.000 1.162 97 F CB -0.837 38.017 39.000 -0.244 0.000 1.135 97 F HN -0.000 nan 8.300 nan 0.000 0.516 98 Y N 1.631 121.896 120.300 -0.058 0.000 2.712 98 Y HA 0.377 4.927 4.550 -0.001 0.000 0.333 98 Y C 1.618 177.550 175.900 0.053 0.000 1.225 98 Y CA 1.287 59.370 58.100 -0.028 0.000 1.499 98 Y CB 0.686 39.105 38.460 -0.067 0.000 1.288 98 Y HN 0.651 nan 8.280 nan 0.000 0.575 99 G N 1.218 110.154 108.800 0.227 0.000 2.253 99 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 99 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 99 G C 0.263 175.251 174.900 0.147 0.000 0.998 99 G CA -0.013 45.187 45.100 0.167 0.000 0.621 99 G HN 0.489 nan 8.290 nan 0.000 0.524 100 E N 0.427 120.726 120.200 0.165 0.000 2.371 100 E HA 0.442 4.791 4.350 -0.001 0.000 0.257 100 E C 0.654 177.337 176.600 0.138 0.000 1.134 100 E CA -0.495 55.985 56.400 0.133 0.000 0.919 100 E CB 0.701 30.477 29.700 0.127 0.000 1.025 100 E HN 0.227 nan 8.360 nan 0.000 0.438 101 I N 2.406 123.035 120.570 0.098 0.000 2.352 101 I HA 0.098 4.268 4.170 -0.001 0.000 0.290 101 I C 0.262 176.458 176.117 0.132 0.000 1.036 101 I CA -0.763 60.610 61.300 0.121 0.000 1.336 101 I CB 0.006 38.047 38.000 0.069 0.000 1.407 101 I HN 0.270 nan 8.210 nan 0.000 0.497 102 L N 8.661 130.037 121.223 0.256 0.000 2.275 102 L HA 0.421 4.760 4.340 -0.001 0.000 0.288 102 L C -0.223 176.882 176.870 0.391 0.000 1.046 102 L CA 0.118 55.119 54.840 0.269 0.000 0.805 102 L CB 0.370 42.594 42.059 0.276 0.000 1.193 102 L HN 0.427 nan 8.230 nan 0.000 0.426 103 N N 5.513 124.410 118.700 0.327 0.000 2.425 103 N HA 0.488 5.228 4.740 -0.001 0.000 0.268 103 N C -0.951 174.962 175.510 0.671 0.000 0.991 103 N CA -0.326 52.971 53.050 0.411 0.000 0.931 103 N CB 2.148 40.727 38.487 0.153 0.000 1.130 103 N HN 0.519 nan 8.380 nan 0.000 0.493 104 V N -1.103 119.225 119.914 0.691 0.000 2.735 104 V HA 0.938 5.058 4.120 -0.001 0.000 0.310 104 V C -0.557 175.700 176.094 0.272 0.000 1.061 104 V CA -1.090 61.544 62.300 0.557 0.000 0.913 104 V CB 1.578 33.657 31.823 0.425 0.000 1.005 104 V HN 0.646 nan 8.190 nan 0.000 0.428 105 A N 5.842 128.840 122.820 0.296 0.000 2.285 105 A HA 0.823 5.142 4.320 -0.001 0.000 0.310 105 A C -0.444 177.090 177.584 -0.084 0.000 1.266 105 A CA -0.582 51.349 52.037 -0.177 0.000 0.832 105 A CB 0.339 19.386 19.000 0.078 0.000 1.163 105 A HN 0.927 nan 8.150 nan 0.000 0.499 106 I N 3.986 124.436 120.570 -0.200 0.000 2.312 106 I HA 0.197 4.367 4.170 -0.001 0.000 0.291 106 I C 1.255 177.255 176.117 -0.195 0.000 1.031 106 I CA -0.295 60.925 61.300 -0.135 0.000 1.293 106 I CB 1.540 39.468 38.000 -0.120 0.000 1.403 106 I HN 0.580 nan 8.210 nan 0.000 0.484 107 V N 2.877 122.632 119.914 -0.265 0.000 3.379 107 V HA 0.575 4.694 4.120 -0.001 0.000 0.249 107 V C 0.676 176.480 176.094 -0.484 0.000 1.184 107 V CA 0.522 62.649 62.300 -0.287 0.000 1.106 107 V CB 0.360 32.089 31.823 -0.158 0.000 0.826 107 V HN 0.730 nan 8.190 nan 0.000 0.465 108 G N -1.251 107.031 108.800 -0.863 0.000 2.692 108 G HA2 0.515 4.475 3.960 -0.001 0.000 0.291 108 G HA3 0.515 4.475 3.960 -0.001 0.000 0.291 108 G C -2.410 172.163 174.900 -0.545 0.000 1.423 108 G CA -0.741 43.853 45.100 -0.842 0.000 0.843 108 G HN 0.178 nan 8.290 nan 0.000 0.486 109 Y N 1.139 121.229 120.300 -0.350 0.000 2.330 109 Y HA 0.595 5.144 4.550 -0.001 0.000 0.336 109 Y C 0.724 176.545 175.900 -0.131 0.000 1.036 109 Y CA -0.862 56.971 58.100 -0.444 0.000 1.125 109 Y CB 1.566 39.771 38.460 -0.426 0.000 1.194 109 Y HN 0.344 nan 8.280 nan 0.000 0.469 110 L N 4.785 125.676 121.223 -0.553 0.000 2.185 110 L HA 0.269 4.609 4.340 -0.001 0.000 0.198 110 L C 0.092 176.651 176.870 -0.517 0.000 1.079 110 L CA 0.514 55.158 54.840 -0.325 0.000 0.780 110 L CB 0.196 42.144 42.059 -0.186 0.000 0.955 110 L HN 0.696 nan 8.230 nan 0.000 0.462 111 R N -1.065 118.918 120.500 -0.861 0.000 2.690 111 R HA 0.397 4.736 4.340 -0.001 0.000 0.269 111 R C -3.002 172.957 176.300 -0.568 0.000 1.037 111 R CA -1.518 54.246 56.100 -0.560 0.000 0.877 111 R CB 0.753 30.913 30.300 -0.232 0.000 1.255 111 R HN -0.285 nan 8.270 nan 0.000 0.467 112 P HA 0.023 nan 4.420 nan 0.000 0.273 112 P C -0.792 176.489 177.300 -0.032 0.000 1.250 112 P CA -0.141 62.975 63.100 0.026 0.000 0.793 112 P CB 0.550 32.300 31.700 0.083 0.000 1.011 113 E N 0.585 120.791 120.200 0.010 0.000 2.404 113 E HA 0.118 4.467 4.350 -0.001 0.000 0.261 113 E C 0.004 176.563 176.600 -0.068 0.000 1.074 113 E CA 0.232 56.630 56.400 -0.004 0.000 0.917 113 E CB 0.431 30.148 29.700 0.030 0.000 0.965 113 E HN 0.339 nan 8.360 nan 0.000 0.433 114 K N 1.591 121.889 120.400 -0.169 0.000 2.482 114 K HA 0.370 4.690 4.320 -0.001 0.000 0.257 114 K C -0.897 175.370 176.600 -0.555 0.000 0.969 114 K CA -0.993 55.052 56.287 -0.404 0.000 0.842 114 K CB 1.458 33.590 32.500 -0.613 0.000 1.359 114 K HN 0.315 nan 8.250 nan 0.000 0.441 115 N N 1.485 119.889 118.700 -0.494 0.000 2.438 115 N HA 0.376 5.116 4.740 -0.001 0.000 0.282 115 N C -1.072 174.137 175.510 -0.501 0.000 1.037 115 N CA -0.102 52.737 53.050 -0.352 0.000 0.942 115 N CB 0.517 38.909 38.487 -0.158 0.000 1.136 115 N HN 0.284 nan 8.380 nan 0.000 0.481 116 F N -0.096 119.854 119.950 -0.001 0.000 2.492 116 F HA 0.226 4.753 4.527 -0.001 0.000 0.327 116 F C 1.192 176.990 175.800 -0.003 0.000 1.079 116 F CA -1.047 56.950 58.000 -0.005 0.000 0.967 116 F CB 1.352 40.347 39.000 -0.009 0.000 1.169 116 F HN 0.405 nan 8.300 nan 0.000 0.472 117 D N -1.330 119.179 120.400 0.181 0.000 2.339 117 D HA 0.174 4.814 4.640 -0.001 0.000 0.217 117 D C -0.102 176.245 176.300 0.079 0.000 1.050 117 D CA 0.114 54.172 54.000 0.096 0.000 0.856 117 D CB 0.093 40.928 40.800 0.059 0.000 0.922 117 D HN 0.343 nan 8.370 nan 0.000 0.518 118 S N -1.762 113.993 115.700 0.091 0.000 2.587 118 S HA 0.289 4.759 4.470 -0.001 0.000 0.269 118 S C 0.286 174.897 174.600 0.018 0.000 1.154 118 S CA -0.972 57.254 58.200 0.044 0.000 0.824 118 S CB 0.565 63.779 63.200 0.024 0.000 1.118 118 S HN -0.010 nan 8.310 nan 0.000 0.462 119 L N 1.023 122.243 121.223 -0.005 0.000 2.093 119 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 119 L C 2.844 179.671 176.870 -0.071 0.000 1.085 119 L CA 1.860 56.677 54.840 -0.037 0.000 0.755 119 L CB -0.405 41.637 42.059 -0.028 0.000 0.904 119 L HN 0.986 nan 8.230 nan 0.000 0.435 120 E N -0.032 120.137 120.200 -0.051 0.000 2.058 120 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 120 E C 2.213 178.754 176.600 -0.099 0.000 0.997 120 E CA 1.875 58.238 56.400 -0.062 0.000 0.801 120 E CB 0.071 29.750 29.700 -0.035 0.000 0.746 120 E HN 0.537 nan 8.360 nan 0.000 0.450 121 S N 0.282 115.928 115.700 -0.090 0.000 2.395 121 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 121 S C 2.051 176.383 174.600 -0.448 0.000 1.027 121 S CA 0.748 58.867 58.200 -0.134 0.000 0.965 121 S CB -0.336 62.891 63.200 0.044 0.000 0.812 121 S HN 0.299 nan 8.310 nan 0.000 0.482 122 L N 1.859 122.795 121.223 -0.477 0.000 1.994 122 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 122 L C 2.239 178.817 176.870 -0.487 0.000 1.071 122 L CA 1.653 56.057 54.840 -0.726 0.000 0.745 122 L CB -0.703 41.173 42.059 -0.305 0.000 0.892 122 L HN 0.364 nan 8.230 nan 0.000 0.431 123 I N -1.188 119.214 120.570 -0.280 0.000 2.252 123 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 123 I C 2.674 178.669 176.117 -0.203 0.000 1.102 123 I CA 1.452 62.630 61.300 -0.203 0.000 1.385 123 I CB -0.506 37.413 38.000 -0.135 0.000 1.064 123 I HN 0.393 nan 8.210 nan 0.000 0.414 124 S N 0.713 116.294 115.700 -0.199 0.000 2.370 124 S HA -0.205 4.265 4.470 -0.001 0.000 0.226 124 S C 2.220 176.710 174.600 -0.183 0.000 1.033 124 S CA 1.475 59.580 58.200 -0.158 0.000 1.011 124 S CB -0.207 62.920 63.200 -0.121 0.000 0.852 124 S HN 0.463 nan 8.310 nan 0.000 0.457 125 A N 1.385 124.025 122.820 -0.301 0.000 1.877 125 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 125 A C 2.134 179.610 177.584 -0.181 0.000 1.186 125 A CA 1.648 53.525 52.037 -0.266 0.000 0.620 125 A CB -0.863 17.802 19.000 -0.559 0.000 0.822 125 A HN 0.626 nan 8.150 nan 0.000 0.443 126 I N -0.588 119.851 120.570 -0.218 0.000 2.179 126 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 126 I C 2.819 178.864 176.117 -0.120 0.000 1.088 126 I CA 1.696 62.906 61.300 -0.149 0.000 1.357 126 I CB -0.464 37.437 38.000 -0.166 0.000 1.051 126 I HN 0.425 nan 8.210 nan 0.000 0.409 127 Q N 0.403 120.128 119.800 -0.126 0.000 2.096 127 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 127 Q C 2.375 178.330 176.000 -0.076 0.000 0.982 127 Q CA 1.690 57.436 55.803 -0.096 0.000 0.850 127 Q CB -0.457 28.226 28.738 -0.091 0.000 0.901 127 Q HN 0.671 nan 8.270 nan 0.000 0.422 128 G N 0.806 109.558 108.800 -0.080 0.000 2.408 128 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 128 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 128 G C 0.884 175.744 174.900 -0.067 0.000 1.150 128 G CA 0.941 46.002 45.100 -0.065 0.000 0.776 128 G HN 0.233 nan 8.290 nan 0.000 0.542 129 D N 0.756 121.116 120.400 -0.067 0.000 2.097 129 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 129 D C 2.539 178.798 176.300 -0.068 0.000 0.989 129 D CA 0.532 54.492 54.000 -0.067 0.000 0.827 129 D CB -0.203 40.568 40.800 -0.048 0.000 0.966 129 D HN 0.353 nan 8.370 nan 0.000 0.456 130 I N 1.218 121.760 120.570 -0.047 0.000 2.163 130 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 130 I C 2.352 178.437 176.117 -0.053 0.000 1.085 130 I CA 1.089 62.376 61.300 -0.021 0.000 1.347 130 I CB -0.093 37.915 38.000 0.012 0.000 1.044 130 I HN -0.087 nan 8.210 nan 0.000 0.408 131 E N 0.376 120.541 120.200 -0.058 0.000 2.077 131 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 131 E C 1.976 178.520 176.600 -0.092 0.000 0.989 131 E CA 1.208 57.570 56.400 -0.062 0.000 0.800 131 E CB -0.275 29.394 29.700 -0.051 0.000 0.746 131 E HN 0.421 nan 8.360 nan 0.000 0.452 132 E N 1.041 121.174 120.200 -0.112 0.000 2.077 132 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 132 E C 1.902 178.342 176.600 -0.266 0.000 0.989 132 E CA 1.426 57.731 56.400 -0.158 0.000 0.800 132 E CB -0.298 29.314 29.700 -0.147 0.000 0.746 132 E HN 0.176 nan 8.360 nan 0.000 0.452 133 A N 0.922 123.568 122.820 -0.289 0.000 1.883 133 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 133 A C 2.099 179.477 177.584 -0.344 0.000 1.186 133 A CA 2.031 53.806 52.037 -0.436 0.000 0.624 133 A CB -0.545 18.326 19.000 -0.214 0.000 0.822 133 A HN 0.237 nan 8.150 nan 0.000 0.444 134 K N -0.299 119.982 120.400 -0.198 0.000 2.103 134 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 134 K C 2.101 178.631 176.600 -0.117 0.000 1.048 134 K CA 1.760 57.965 56.287 -0.137 0.000 0.930 134 K CB -0.172 32.285 32.500 -0.072 0.000 0.716 134 K HN 0.475 nan 8.250 nan 0.000 0.444 135 K N 0.355 120.680 120.400 -0.126 0.000 2.025 135 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 135 K C 2.170 178.724 176.600 -0.076 0.000 1.049 135 K CA 1.035 57.273 56.287 -0.081 0.000 0.933 135 K CB -0.028 32.425 32.500 -0.077 0.000 0.714 135 K HN 0.075 nan 8.250 nan 0.000 0.438 136 R N 0.723 121.109 120.500 -0.190 0.000 2.115 136 R HA -0.018 4.321 4.340 -0.001 0.000 0.230 136 R C 2.122 178.455 176.300 0.056 0.000 1.111 136 R CA 0.819 56.832 56.100 -0.145 0.000 0.976 136 R CB -0.227 29.742 30.300 -0.550 0.000 0.870 136 R HN 0.180 nan 8.270 nan 0.000 0.445 137 L N 0.826 122.010 121.223 -0.066 0.000 2.551 137 L HA -0.069 4.270 4.340 -0.001 0.000 0.228 137 L C 1.704 178.728 176.870 0.256 0.000 1.153 137 L CA 0.575 55.458 54.840 0.072 0.000 0.851 137 L CB -0.069 41.806 42.059 -0.307 0.000 0.959 137 L HN 0.045 nan 8.230 nan 0.000 0.451 138 E N 0.104 120.406 120.200 0.170 0.000 2.435 138 E HA 0.094 4.444 4.350 -0.001 0.000 0.195 138 E C 0.692 177.394 176.600 0.169 0.000 1.029 138 E CA 0.143 56.647 56.400 0.173 0.000 0.865 138 E CB 0.113 29.872 29.700 0.099 0.000 0.833 138 E HN 0.411 nan 8.360 nan 0.000 0.510 139 L N 2.003 123.344 121.223 0.196 0.000 2.453 139 L HA 0.016 4.356 4.340 -0.001 0.000 0.272 139 L C -1.226 175.697 176.870 0.089 0.000 1.182 139 L CA -1.239 53.672 54.840 0.117 0.000 0.858 139 L CB 0.262 42.379 42.059 0.098 0.000 1.120 139 L HN -0.142 nan 8.230 nan 0.000 0.474 140 P HA -0.228 nan 4.420 nan 0.000 0.216 140 P C 1.145 178.449 177.300 0.008 0.000 1.150 140 P CA 1.256 64.376 63.100 0.034 0.000 0.843 140 P CB 0.038 31.744 31.700 0.010 0.000 0.787 141 E N -1.777 118.352 120.200 -0.118 0.000 2.268 141 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 141 E C 1.031 177.582 176.600 -0.081 0.000 0.995 141 E CA 1.187 57.475 56.400 -0.186 0.000 0.836 141 E CB -0.732 28.738 29.700 -0.383 0.000 0.763 141 E HN 0.308 nan 8.360 nan 0.000 0.491 142 Y N -0.006 120.430 120.300 0.227 0.000 2.500 142 Y HA 0.145 4.695 4.550 -0.001 0.000 0.284 142 Y C 1.988 178.187 175.900 0.499 0.000 1.118 142 Y CA -0.376 57.934 58.100 0.350 0.000 1.241 142 Y CB -0.383 38.287 38.460 0.350 0.000 1.171 142 Y HN 0.010 nan 8.280 nan 0.000 0.540 143 L N 1.812 123.342 121.223 0.512 0.000 2.079 143 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 143 L C 2.353 179.296 176.870 0.123 0.000 1.081 143 L CA 1.968 57.052 54.840 0.406 0.000 0.752 143 L CB -0.712 41.500 42.059 0.256 0.000 0.896 143 L HN 0.297 nan 8.230 nan 0.000 0.433 144 K N -0.876 119.597 120.400 0.121 0.000 2.280 144 K HA -0.148 4.172 4.320 -0.001 0.000 0.202 144 K C 1.932 178.549 176.600 0.029 0.000 1.047 144 K CA 1.858 58.172 56.287 0.044 0.000 0.942 144 K CB -0.583 31.956 32.500 0.066 0.000 0.739 144 K HN 0.399 nan 8.250 nan 0.000 0.457 145 I N 1.831 122.470 120.570 0.115 0.000 2.676 145 I HA -0.144 4.025 4.170 -0.001 0.000 0.259 145 I C 2.552 178.645 176.117 -0.040 0.000 1.194 145 I CA 0.813 62.225 61.300 0.186 0.000 1.473 145 I CB -0.180 38.074 38.000 0.423 0.000 1.096 145 I HN 0.227 nan 8.210 nan 0.000 0.443 146 K N 1.126 121.132 120.400 -0.657 0.000 2.211 146 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 146 K C 1.242 177.629 176.600 -0.356 0.000 1.047 146 K CA 1.283 56.954 56.287 -1.026 0.000 0.935 146 K CB 0.191 31.790 32.500 -1.500 0.000 0.728 146 K HN 0.213 nan 8.250 nan 0.000 0.452 147 E N 1.088 121.197 120.200 -0.152 0.000 2.463 147 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 147 E C -0.257 176.387 176.600 0.074 0.000 1.041 147 E CA 0.038 56.413 56.400 -0.041 0.000 0.879 147 E CB -0.103 29.565 29.700 -0.054 0.000 0.997 147 E HN 0.338 nan 8.360 nan 0.000 0.478 148 D N 1.120 121.636 120.400 0.193 0.000 2.423 148 D HA -0.040 4.600 4.640 -0.001 0.000 0.238 148 D C 0.801 177.171 176.300 0.117 0.000 1.142 148 D CA 0.030 54.127 54.000 0.162 0.000 0.884 148 D CB 0.804 41.741 40.800 0.228 0.000 1.199 148 D HN -0.161 nan 8.370 nan 0.000 0.438 149 N N 2.516 121.223 118.700 0.010 0.000 2.348 149 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 149 N C 1.365 176.837 175.510 -0.065 0.000 1.019 149 N CA 0.328 53.362 53.050 -0.027 0.000 0.880 149 N CB -0.419 38.035 38.487 -0.056 0.000 0.965 149 N HN 0.495 nan 8.380 nan 0.000 0.437 150 F N 0.780 120.549 119.950 -0.302 0.000 2.087 150 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 150 F C 1.650 177.232 175.800 -0.363 0.000 1.100 150 F CA 1.537 59.267 58.000 -0.449 0.000 1.226 150 F CB -0.459 38.088 39.000 -0.755 0.000 0.983 150 F HN -0.073 nan 8.300 nan 0.000 0.479 151 F N 0.002 119.930 119.950 -0.037 0.000 2.293 151 F HA -0.053 4.473 4.527 -0.001 0.000 0.297 151 F C 2.463 178.175 175.800 -0.147 0.000 1.089 151 F CA 1.030 58.953 58.000 -0.129 0.000 1.377 151 F CB -1.115 37.886 39.000 0.001 0.000 1.051 151 F HN -0.021 nan 8.300 nan 0.000 0.511 152 Q N 0.143 119.970 119.800 0.045 0.000 2.167 152 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 152 Q C 2.582 178.544 176.000 -0.063 0.000 0.970 152 Q CA 1.354 57.151 55.803 -0.011 0.000 0.855 152 Q CB -0.456 28.275 28.738 -0.011 0.000 0.911 152 Q HN 0.389 nan 8.270 nan 0.000 0.438 153 V N -0.673 119.171 119.914 -0.116 0.000 2.392 153 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 153 V C 1.565 177.584 176.094 -0.125 0.000 1.059 153 V CA 2.377 64.600 62.300 -0.130 0.000 1.051 153 V CB -0.557 31.169 31.823 -0.163 0.000 0.658 153 V HN 0.392 nan 8.190 nan 0.000 0.455 154 S N 0.198 115.807 115.700 -0.151 0.000 2.481 154 S HA 0.064 4.533 4.470 -0.001 0.000 0.231 154 S C 0.836 175.400 174.600 -0.060 0.000 0.996 154 S CA 0.674 58.806 58.200 -0.113 0.000 0.942 154 S CB -0.332 62.791 63.200 -0.128 0.000 0.768 154 S HN 0.819 nan 8.310 nan 0.000 0.520 155 K N 0.000 120.370 120.400 -0.049 0.000 2.780 155 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 155 K CA 0.000 56.264 56.287 -0.037 0.000 0.838 155 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543