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 2shk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGKTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQXXXXXXXX XXLTGRPIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL PA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 T N -0.568 113.991 114.554 0.009 0.000 3.144 2 T HA 0.201 4.551 4.350 0.001 0.000 0.290 2 T C 0.035 174.653 174.700 -0.137 0.000 0.966 2 T CA -0.147 61.894 62.100 -0.099 0.000 0.907 2 T CB 0.424 69.243 68.868 -0.081 0.000 1.152 2 T HN 0.677 nan 8.240 nan 0.000 0.532 3 E N 2.743 122.901 120.200 -0.070 0.000 2.366 3 E HA 0.228 4.579 4.350 0.001 0.000 0.266 3 E C -2.928 173.609 176.600 -0.105 0.000 1.051 3 E CA -2.113 54.247 56.400 -0.067 0.000 0.884 3 E CB 0.643 30.330 29.700 -0.021 0.000 1.006 3 E HN -0.006 nan 8.360 nan 0.000 0.417 4 P HA 0.109 nan 4.420 nan 0.000 0.265 4 P C -0.373 176.724 177.300 -0.340 0.000 1.193 4 P CA 0.380 63.290 63.100 -0.317 0.000 0.765 4 P CB 0.294 31.724 31.700 -0.449 0.000 0.823 5 I N 3.860 124.261 120.570 -0.282 0.000 2.312 5 I HA 0.268 4.438 4.170 0.001 0.000 0.290 5 I C 0.027 176.030 176.117 -0.190 0.000 1.008 5 I CA -0.602 60.637 61.300 -0.101 0.000 1.226 5 I CB 0.278 38.312 38.000 0.056 0.000 1.371 5 I HN 0.143 nan 8.210 nan 0.000 0.468 6 F N 6.344 126.386 119.950 0.153 0.000 2.410 6 F HA 0.440 4.968 4.527 0.001 0.000 0.349 6 F C 0.277 176.177 175.800 0.166 0.000 1.117 6 F CA -0.716 57.370 58.000 0.143 0.000 1.104 6 F CB 1.129 40.213 39.000 0.140 0.000 1.122 6 F HN 0.224 nan 8.300 nan 0.000 0.483 7 M N 5.324 125.117 119.600 0.323 0.000 2.157 7 M HA 0.529 5.010 4.480 0.001 0.000 0.354 7 M C -0.405 176.054 176.300 0.266 0.000 1.170 7 M CA -0.704 54.757 55.300 0.267 0.000 1.060 7 M CB 1.013 33.750 32.600 0.227 0.000 1.615 7 M HN 0.435 nan 8.290 nan 0.000 0.460 8 V N 0.295 120.370 119.914 0.268 0.000 3.102 8 V HA 1.148 5.269 4.120 0.001 0.000 0.312 8 V C -0.088 176.135 176.094 0.216 0.000 1.135 8 V CA -0.251 62.207 62.300 0.263 0.000 1.022 8 V CB 1.810 33.815 31.823 0.303 0.000 1.056 8 V HN 1.092 nan 8.190 nan 0.000 0.436 9 G N 0.164 109.009 108.800 0.075 0.000 2.369 9 G HA2 0.622 4.582 3.960 0.001 0.000 0.295 9 G HA3 0.622 4.582 3.960 0.001 0.000 0.295 9 G C -0.558 174.208 174.900 -0.224 0.000 1.298 9 G CA -0.019 44.863 45.100 -0.363 0.000 0.940 9 G HN 2.000 nan 8.290 nan 0.000 0.536 10 A N -0.358 122.312 122.820 -0.251 0.000 2.271 10 A HA 0.826 5.146 4.320 0.001 0.000 0.288 10 A C 0.857 178.432 177.584 -0.015 0.000 1.094 10 A CA -0.107 51.913 52.037 -0.027 0.000 0.828 10 A CB 0.430 19.431 19.000 0.003 0.000 1.091 10 A HN 0.984 nan 8.150 nan 0.000 0.493 11 R N -0.353 120.156 120.500 0.014 0.000 2.494 11 R HA 0.255 4.596 4.340 0.001 0.000 0.291 11 R C 1.404 177.695 176.300 -0.015 0.000 0.953 11 R CA 2.048 58.154 56.100 0.008 0.000 1.098 11 R CB -0.185 30.116 30.300 0.002 0.000 0.911 11 R HN 1.646 nan 8.270 nan 0.000 0.407 12 G N 1.698 110.492 108.800 -0.010 0.000 2.217 12 G HA2 -0.381 3.580 3.960 0.001 0.000 0.246 12 G HA3 -0.381 3.580 3.960 0.001 0.000 0.246 12 G C 1.080 175.953 174.900 -0.044 0.000 0.990 12 G CA 0.254 45.339 45.100 -0.026 0.000 0.627 12 G HN 0.835 nan 8.290 nan 0.000 0.522 13 C N 0.733 120.001 119.300 -0.053 0.000 2.466 13 C HA 0.508 4.969 4.460 0.001 0.000 0.283 13 C C 2.477 177.443 174.990 -0.040 0.000 1.472 13 C CA 1.045 60.017 59.018 -0.078 0.000 1.765 13 C CB -1.115 26.562 27.740 -0.104 0.000 1.724 13 C HN 2.468 nan 8.230 nan 0.000 0.560 14 G N 0.666 109.460 108.800 -0.010 0.000 2.157 14 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 14 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 14 G C 0.848 175.771 174.900 0.038 0.000 0.979 14 G CA 0.548 45.651 45.100 0.005 0.000 0.650 14 G HN 0.592 nan 8.290 nan 0.000 0.529 15 K N -0.399 120.042 120.400 0.069 0.000 2.090 15 K HA -0.246 4.074 4.320 0.001 0.000 0.218 15 K C 2.609 179.314 176.600 0.173 0.000 1.055 15 K CA 2.482 58.846 56.287 0.128 0.000 0.941 15 K CB -0.464 32.126 32.500 0.151 0.000 0.722 15 K HN 0.470 nan 8.250 nan 0.000 0.458 16 T N 0.044 114.700 114.554 0.169 0.000 2.737 16 T HA -0.128 4.223 4.350 0.001 0.000 0.265 16 T C 2.008 176.670 174.700 -0.064 0.000 1.038 16 T CA 1.782 64.001 62.100 0.199 0.000 1.144 16 T CB -0.400 68.585 68.868 0.196 0.000 0.866 16 T HN 0.287 nan 8.240 nan 0.000 0.434 17 T N 1.795 116.320 114.554 -0.048 0.000 2.674 17 T HA -0.084 4.267 4.350 0.001 0.000 0.265 17 T C 2.170 176.805 174.700 -0.108 0.000 1.039 17 T CA 1.156 63.200 62.100 -0.092 0.000 1.150 17 T CB -0.487 68.354 68.868 -0.044 0.000 0.864 17 T HN 0.116 nan 8.240 nan 0.000 0.427 18 V N 1.064 120.949 119.914 -0.049 0.000 2.427 18 V HA -0.038 4.083 4.120 0.001 0.000 0.248 18 V C 2.803 178.880 176.094 -0.028 0.000 1.051 18 V CA 1.816 64.098 62.300 -0.031 0.000 1.048 18 V CB -1.294 30.530 31.823 0.003 0.000 0.666 18 V HN 0.588 nan 8.190 nan 0.000 0.456 19 G N 0.193 109.000 108.800 0.012 0.000 2.433 19 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 19 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 19 G C 1.727 176.547 174.900 -0.134 0.000 1.186 19 G CA 0.841 46.008 45.100 0.112 0.000 0.779 19 G HN 0.433 nan 8.290 nan 0.000 0.543 20 R N 0.423 120.519 120.500 -0.674 0.000 2.083 20 R HA -0.041 4.299 4.340 0.001 0.000 0.237 20 R C 2.553 178.705 176.300 -0.247 0.000 1.137 20 R CA 1.492 57.182 56.100 -0.683 0.000 0.951 20 R CB -0.306 29.578 30.300 -0.693 0.000 0.851 20 R HN 0.395 nan 8.270 nan 0.000 0.434 21 E N 0.523 120.619 120.200 -0.174 0.000 2.110 21 E HA -0.206 4.145 4.350 0.001 0.000 0.193 21 E C 2.017 178.575 176.600 -0.070 0.000 0.988 21 E CA 0.991 57.331 56.400 -0.100 0.000 0.804 21 E CB -0.125 29.528 29.700 -0.078 0.000 0.745 21 E HN 0.154 nan 8.360 nan 0.000 0.458 22 L N 1.015 122.208 121.223 -0.049 0.000 2.056 22 L HA -0.096 4.245 4.340 0.001 0.000 0.207 22 L C 2.261 179.114 176.870 -0.028 0.000 1.078 22 L CA 1.912 56.734 54.840 -0.029 0.000 0.749 22 L CB -0.580 41.484 42.059 0.008 0.000 0.901 22 L HN -0.003 nan 8.230 nan 0.000 0.433 23 A N -0.119 122.719 122.820 0.030 0.000 1.865 23 A HA -0.297 4.023 4.320 0.001 0.000 0.217 23 A C 2.506 180.099 177.584 0.014 0.000 1.191 23 A CA 2.059 54.150 52.037 0.090 0.000 0.623 23 A CB -0.730 18.385 19.000 0.192 0.000 0.826 23 A HN 0.530 nan 8.150 nan 0.000 0.444 24 R N -0.289 120.202 120.500 -0.015 0.000 2.080 24 R HA -0.123 4.218 4.340 0.001 0.000 0.236 24 R C 2.243 178.508 176.300 -0.059 0.000 1.137 24 R CA 1.894 57.976 56.100 -0.030 0.000 0.943 24 R CB -0.559 29.715 30.300 -0.043 0.000 0.846 24 R HN 0.410 nan 8.270 nan 0.000 0.431 25 A N 0.477 123.250 122.820 -0.079 0.000 1.972 25 A HA -0.090 4.231 4.320 0.001 0.000 0.219 25 A C 2.099 179.588 177.584 -0.158 0.000 1.169 25 A CA 1.296 53.273 52.037 -0.100 0.000 0.635 25 A CB -0.373 18.571 19.000 -0.094 0.000 0.810 25 A HN 0.406 nan 8.150 nan 0.000 0.446 26 L N -1.782 119.292 121.223 -0.248 0.000 2.529 26 L HA 0.202 4.542 4.340 0.001 0.000 0.223 26 L C 1.578 178.199 176.870 -0.415 0.000 1.113 26 L CA 0.536 55.081 54.840 -0.491 0.000 0.861 26 L CB -0.145 41.354 42.059 -0.933 0.000 1.012 26 L HN 0.582 nan 8.230 nan 0.000 0.461 27 G N -0.683 108.021 108.800 -0.159 0.000 2.149 27 G HA2 -0.272 3.689 3.960 0.001 0.000 0.235 27 G HA3 -0.272 3.689 3.960 0.001 0.000 0.235 27 G C -0.201 174.820 174.900 0.203 0.000 1.018 27 G CA -0.310 44.794 45.100 0.007 0.000 0.728 27 G HN 0.111 nan 8.290 nan 0.000 0.508 28 Y N 0.740 121.056 120.300 0.026 0.000 2.488 28 Y HA 0.504 5.054 4.550 0.001 0.000 0.325 28 Y C 1.096 177.029 175.900 0.056 0.000 1.204 28 Y CA -1.980 56.138 58.100 0.031 0.000 1.229 28 Y CB 0.714 39.189 38.460 0.025 0.000 1.274 28 Y HN 0.448 nan 8.280 nan 0.000 0.493 29 E N 1.162 121.476 120.200 0.190 0.000 2.366 29 E HA 0.253 4.603 4.350 0.001 0.000 0.266 29 E C -1.383 175.338 176.600 0.201 0.000 1.051 29 E CA -0.318 56.172 56.400 0.150 0.000 0.884 29 E CB 0.960 30.703 29.700 0.073 0.000 1.006 29 E HN 0.378 nan 8.360 nan 0.000 0.417 30 F N 2.364 122.350 119.950 0.061 0.000 2.443 30 F HA 0.435 4.963 4.527 0.001 0.000 0.335 30 F C -0.841 174.990 175.800 0.051 0.000 1.104 30 F CA -0.837 57.195 58.000 0.053 0.000 1.013 30 F CB 1.372 40.406 39.000 0.055 0.000 1.136 30 F HN 0.322 nan 8.300 nan 0.000 0.470 31 V N 2.469 121.855 119.914 -0.880 0.000 2.925 31 V HA 0.565 4.686 4.120 0.001 0.000 0.311 31 V C -1.642 173.823 176.094 -1.048 0.000 1.104 31 V CA -0.731 61.127 62.300 -0.736 0.000 0.954 31 V CB 1.743 33.379 31.823 -0.311 0.000 1.022 31 V HN 0.798 nan 8.190 nan 0.000 0.427 32 D N 2.304 122.364 120.400 -0.567 0.000 2.391 32 D HA 0.371 5.011 4.640 0.001 0.000 0.245 32 D C 1.142 177.412 176.300 -0.050 0.000 1.069 32 D CA 0.400 54.261 54.000 -0.231 0.000 0.831 32 D CB 2.610 43.412 40.800 0.004 0.000 1.204 32 D HN 0.892 nan 8.370 nan 0.000 0.503 33 T N 0.880 115.434 114.554 0.002 0.000 2.821 33 T HA -0.134 4.217 4.350 0.001 0.000 0.267 33 T C 1.149 175.919 174.700 0.116 0.000 1.046 33 T CA 0.853 62.984 62.100 0.052 0.000 1.139 33 T CB 0.073 68.956 68.868 0.026 0.000 0.871 33 T HN 0.290 nan 8.240 nan 0.000 0.454 34 D N 1.497 121.971 120.400 0.124 0.000 2.117 34 D HA 0.009 4.650 4.640 0.001 0.000 0.197 34 D C 2.085 178.434 176.300 0.082 0.000 0.987 34 D CA 0.952 55.047 54.000 0.158 0.000 0.829 34 D CB -0.271 40.636 40.800 0.178 0.000 0.961 34 D HN 0.438 nan 8.370 nan 0.000 0.460 35 I N 0.180 120.767 120.570 0.028 0.000 2.252 35 I HA -0.219 3.952 4.170 0.001 0.000 0.245 35 I C 2.271 178.288 176.117 -0.168 0.000 1.102 35 I CA 0.525 61.751 61.300 -0.123 0.000 1.385 35 I CB -0.248 37.694 38.000 -0.097 0.000 1.064 35 I HN -0.115 nan 8.210 nan 0.000 0.414 36 F N 1.211 121.078 119.950 -0.138 0.000 2.091 36 F HA -0.308 4.220 4.527 0.001 0.000 0.299 36 F C 2.512 178.276 175.800 -0.059 0.000 1.103 36 F CA 1.855 59.803 58.000 -0.087 0.000 1.228 36 F CB -0.219 38.743 39.000 -0.063 0.000 0.984 36 F HN -0.074 nan 8.300 nan 0.000 0.477 37 M N -0.325 119.329 119.600 0.091 0.000 2.108 37 M HA -0.270 4.210 4.480 0.001 0.000 0.261 37 M C 2.364 178.624 176.300 -0.067 0.000 1.066 37 M CA 1.673 56.977 55.300 0.007 0.000 1.107 37 M CB -0.517 32.120 32.600 0.062 0.000 1.356 37 M HN 0.272 nan 8.290 nan 0.000 0.406 38 Q N -0.286 119.481 119.800 -0.056 0.000 1.956 38 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 38 Q C 1.997 177.990 176.000 -0.012 0.000 0.998 38 Q CA 1.931 57.710 55.803 -0.039 0.000 0.855 38 Q CB -0.548 28.138 28.738 -0.087 0.000 0.928 38 Q HN 0.587 nan 8.270 nan 0.000 0.418 39 H N -0.348 118.657 119.070 -0.108 0.000 2.353 39 H HA -0.098 4.458 4.556 0.001 0.000 0.298 39 H C 2.261 177.450 175.328 -0.231 0.000 1.103 39 H CA 2.014 57.973 56.048 -0.149 0.000 1.293 39 H CB -0.953 28.720 29.762 -0.147 0.000 1.372 39 H HN 0.478 nan 8.280 nan 0.000 0.501 40 T N -1.964 112.423 114.554 -0.277 0.000 3.118 40 T HA -0.018 4.332 4.350 0.001 0.000 0.260 40 T C 1.990 176.596 174.700 -0.156 0.000 1.139 40 T CA 0.981 62.900 62.100 -0.301 0.000 1.085 40 T CB -0.129 68.415 68.868 -0.539 0.000 0.934 40 T HN 0.421 nan 8.240 nan 0.000 0.518 41 S N -0.186 115.452 115.700 -0.103 0.000 2.599 41 S HA 0.515 4.986 4.470 0.001 0.000 0.236 41 S C 2.022 176.605 174.600 -0.029 0.000 1.077 41 S CA 0.713 58.880 58.200 -0.055 0.000 0.906 41 S CB -0.217 62.959 63.200 -0.039 0.000 0.804 41 S HN 1.150 nan 8.310 nan 0.000 0.497 42 G N 1.611 110.404 108.800 -0.013 0.000 2.195 42 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 42 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 42 G C 0.028 174.934 174.900 0.010 0.000 0.984 42 G CA 0.294 45.396 45.100 0.004 0.000 0.633 42 G HN 0.545 nan 8.290 nan 0.000 0.525 43 M N 1.788 121.392 119.600 0.007 0.000 2.233 43 M HA 0.494 4.975 4.480 0.001 0.000 0.355 43 M C 0.752 177.070 176.300 0.029 0.000 1.191 43 M CA -0.210 55.097 55.300 0.011 0.000 1.101 43 M CB 1.447 34.050 32.600 0.005 0.000 1.592 43 M HN 0.185 nan 8.290 nan 0.000 0.461 44 T N 0.843 115.411 114.554 0.022 0.000 2.788 44 T HA 0.217 4.568 4.350 0.001 0.000 0.287 44 T C 1.434 176.155 174.700 0.034 0.000 1.007 44 T CA -0.513 61.607 62.100 0.033 0.000 1.005 44 T CB 0.892 69.769 68.868 0.015 0.000 1.012 44 T HN 0.612 nan 8.240 nan 0.000 0.530 45 V N 1.956 121.896 119.914 0.044 0.000 2.250 45 V HA -0.155 3.966 4.120 0.001 0.000 0.250 45 V C 2.800 178.780 176.094 -0.189 0.000 1.060 45 V CA 2.354 64.623 62.300 -0.051 0.000 1.030 45 V CB -2.002 29.696 31.823 -0.208 0.000 0.643 45 V HN 0.992 nan 8.190 nan 0.000 0.445 46 A N 0.042 122.774 122.820 -0.146 0.000 1.917 46 A HA -0.308 4.012 4.320 0.001 0.000 0.219 46 A C 2.112 179.619 177.584 -0.128 0.000 1.182 46 A CA 2.299 54.246 52.037 -0.148 0.000 0.633 46 A CB -0.996 17.960 19.000 -0.073 0.000 0.819 46 A HN 0.706 nan 8.150 nan 0.000 0.448 47 D N -0.524 119.829 120.400 -0.078 0.000 2.117 47 D HA -0.091 4.549 4.640 0.001 0.000 0.198 47 D C 2.084 178.338 176.300 -0.077 0.000 0.982 47 D CA 1.579 55.542 54.000 -0.061 0.000 0.828 47 D CB -0.028 40.754 40.800 -0.030 0.000 0.967 47 D HN 0.256 nan 8.370 nan 0.000 0.464 48 V N 0.857 120.725 119.914 -0.075 0.000 2.307 48 V HA -0.185 3.935 4.120 0.001 0.000 0.245 48 V C 2.678 178.684 176.094 -0.147 0.000 1.045 48 V CA 0.874 63.137 62.300 -0.063 0.000 1.024 48 V CB -0.355 31.491 31.823 0.038 0.000 0.651 48 V HN 0.031 nan 8.190 nan 0.000 0.449 49 V N 0.416 120.151 119.914 -0.298 0.000 2.255 49 V HA -0.296 3.825 4.120 0.001 0.000 0.247 49 V C 2.773 178.697 176.094 -0.283 0.000 1.051 49 V CA 2.140 64.146 62.300 -0.491 0.000 1.018 49 V CB -1.253 30.045 31.823 -0.874 0.000 0.641 49 V HN 0.558 nan 8.190 nan 0.000 0.445 50 A N 0.026 122.725 122.820 -0.201 0.000 1.884 50 A HA -0.274 4.046 4.320 0.001 0.000 0.219 50 A C 2.383 179.910 177.584 -0.095 0.000 1.197 50 A CA 2.889 54.851 52.037 -0.124 0.000 0.637 50 A CB -0.947 17.999 19.000 -0.089 0.000 0.827 50 A HN 0.640 nan 8.150 nan 0.000 0.450 51 A N -0.516 122.252 122.820 -0.086 0.000 1.930 51 A HA 0.007 4.328 4.320 0.001 0.000 0.215 51 A C 1.615 179.166 177.584 -0.055 0.000 1.176 51 A CA 1.516 53.517 52.037 -0.059 0.000 0.632 51 A CB -0.258 18.715 19.000 -0.046 0.000 0.819 51 A HN 0.732 nan 8.150 nan 0.000 0.445 52 E N -1.772 118.387 120.200 -0.068 0.000 2.789 52 E HA 0.433 4.784 4.350 0.001 0.000 0.217 52 E C 0.745 177.314 176.600 -0.052 0.000 0.970 52 E CA -0.105 56.269 56.400 -0.043 0.000 1.201 52 E CB -0.148 29.538 29.700 -0.023 0.000 1.069 52 E HN 0.736 nan 8.360 nan 0.000 0.499 53 G N 1.443 110.171 108.800 -0.120 0.000 2.752 53 G HA2 -0.332 3.629 3.960 0.001 0.000 0.234 53 G HA3 -0.332 3.629 3.960 0.001 0.000 0.234 53 G C 0.133 174.931 174.900 -0.170 0.000 1.367 53 G CA 0.034 45.036 45.100 -0.163 0.000 0.879 53 G HN 0.312 nan 8.290 nan 0.000 0.563 54 W N 0.443 121.775 121.300 0.054 0.000 2.388 54 W HA 0.079 4.740 4.660 0.001 0.000 0.294 54 W C 0.192 176.786 176.519 0.126 0.000 1.212 54 W CA 1.812 59.212 57.345 0.091 0.000 1.271 54 W CB -0.928 28.560 29.460 0.047 0.000 1.126 54 W HN 0.505 nan 8.180 nan 0.000 0.535 55 P HA -0.149 nan 4.420 nan 0.000 0.218 55 P C 1.723 179.102 177.300 0.131 0.000 1.148 55 P CA 2.406 65.608 63.100 0.170 0.000 0.822 55 P CB -0.453 31.309 31.700 0.103 0.000 0.784 56 G N -1.033 107.832 108.800 0.109 0.000 2.394 56 G HA2 -0.256 3.705 3.960 0.001 0.000 0.215 56 G HA3 -0.256 3.705 3.960 0.001 0.000 0.215 56 G C 1.387 176.335 174.900 0.080 0.000 1.165 56 G CA 0.207 45.344 45.100 0.062 0.000 0.784 56 G HN 0.201 nan 8.290 nan 0.000 0.535 57 F N 1.865 121.828 119.950 0.022 0.000 2.102 57 F HA -0.014 4.514 4.527 0.002 0.000 0.298 57 F C 2.767 178.636 175.800 0.115 0.000 1.105 57 F CA 1.325 59.367 58.000 0.070 0.000 1.239 57 F CB 0.074 39.148 39.000 0.123 0.000 0.991 57 F HN -0.094 nan 8.300 nan 0.000 0.474 58 R N 0.632 121.239 120.500 0.178 0.000 2.091 58 R HA -0.133 4.207 4.340 0.001 0.000 0.238 58 R C 2.363 178.616 176.300 -0.078 0.000 1.136 58 R CA 1.448 57.573 56.100 0.042 0.000 0.959 58 R CB -1.096 29.282 30.300 0.130 0.000 0.856 58 R HN 0.351 nan 8.270 nan 0.000 0.437 59 R N 0.288 120.760 120.500 -0.048 0.000 2.081 59 R HA -0.047 4.294 4.340 0.001 0.000 0.235 59 R C 2.357 178.590 176.300 -0.112 0.000 1.131 59 R CA 1.521 57.582 56.100 -0.066 0.000 0.960 59 R CB -0.103 30.177 30.300 -0.034 0.000 0.856 59 R HN 0.182 nan 8.270 nan 0.000 0.436 60 R N -0.116 120.296 120.500 -0.147 0.000 2.148 60 R HA -0.089 4.251 4.340 0.001 0.000 0.223 60 R C 2.092 178.265 176.300 -0.212 0.000 1.088 60 R CA 1.012 57.015 56.100 -0.161 0.000 0.985 60 R CB -0.090 30.121 30.300 -0.149 0.000 0.880 60 R HN 0.313 nan 8.270 nan 0.000 0.451 61 E N 0.357 120.356 120.200 -0.334 0.000 2.106 61 E HA -0.121 4.230 4.350 0.001 0.000 0.192 61 E C 1.479 177.956 176.600 -0.206 0.000 0.984 61 E CA 1.098 57.308 56.400 -0.316 0.000 0.806 61 E CB 0.172 29.634 29.700 -0.395 0.000 0.750 61 E HN 0.159 nan 8.360 nan 0.000 0.458 62 S N 0.273 115.857 115.700 -0.194 0.000 2.406 62 S HA -0.114 4.356 4.470 0.001 0.000 0.228 62 S C 1.682 176.118 174.600 -0.273 0.000 1.020 62 S CA 0.856 58.928 58.200 -0.213 0.000 0.965 62 S CB -0.071 63.029 63.200 -0.167 0.000 0.798 62 S HN 0.274 nan 8.310 nan 0.000 0.488 63 E N 1.008 121.088 120.200 -0.201 0.000 2.072 63 E HA -0.011 4.340 4.350 0.001 0.000 0.190 63 E C 2.218 178.710 176.600 -0.179 0.000 0.982 63 E CA 0.904 57.199 56.400 -0.175 0.000 0.803 63 E CB -0.176 29.465 29.700 -0.097 0.000 0.755 63 E HN 0.473 nan 8.360 nan 0.000 0.453 64 A N 0.685 123.426 122.820 -0.132 0.000 1.969 64 A HA -0.141 4.180 4.320 0.001 0.000 0.218 64 A C 2.103 179.494 177.584 -0.322 0.000 1.169 64 A CA 0.902 52.858 52.037 -0.135 0.000 0.635 64 A CB -0.477 18.549 19.000 0.044 0.000 0.810 64 A HN 0.291 nan 8.150 nan 0.000 0.445 65 L N -0.585 120.472 121.223 -0.276 0.000 2.017 65 L HA -0.187 4.154 4.340 0.001 0.000 0.208 65 L C 2.429 179.083 176.870 -0.360 0.000 1.073 65 L CA 2.438 57.128 54.840 -0.249 0.000 0.745 65 L CB -0.455 41.451 42.059 -0.256 0.000 0.894 65 L HN 0.488 nan 8.230 nan 0.000 0.432 66 Q N -0.523 118.885 119.800 -0.653 0.000 2.224 66 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 66 Q C 2.006 177.849 176.000 -0.262 0.000 0.970 66 Q CA 1.391 56.789 55.803 -0.676 0.000 0.865 66 Q CB 0.000 28.281 28.738 -0.763 0.000 0.922 66 Q HN 0.697 nan 8.270 nan 0.000 0.445 67 A N 0.273 122.929 122.820 -0.274 0.000 1.897 67 A HA -0.088 4.232 4.320 0.001 0.000 0.215 67 A C 1.964 179.375 177.584 -0.288 0.000 1.181 67 A CA 1.444 53.340 52.037 -0.236 0.000 0.620 67 A CB -0.496 18.348 19.000 -0.260 0.000 0.821 67 A HN 0.329 nan 8.150 nan 0.000 0.443 68 V N -3.447 116.214 119.914 -0.422 0.000 3.623 68 V HA 0.519 4.640 4.120 0.001 0.000 0.271 68 V C 1.183 177.191 176.094 -0.143 0.000 1.248 68 V CA 0.409 62.493 62.300 -0.360 0.000 1.156 68 V CB -0.929 30.595 31.823 -0.498 0.000 0.870 68 V HN 0.540 nan 8.190 nan 0.000 0.453 69 A N 2.262 125.085 122.820 0.005 0.000 2.915 69 A HA 0.601 4.922 4.320 0.001 0.000 0.292 69 A C 0.703 178.314 177.584 0.046 0.000 1.632 69 A CA 0.540 52.643 52.037 0.110 0.000 1.337 69 A CB -1.177 18.130 19.000 0.512 0.000 1.111 69 A HN 0.794 nan 8.150 nan 0.000 0.569 70 T N -1.044 113.476 114.554 -0.057 0.000 2.907 70 T HA 0.724 5.075 4.350 0.001 0.000 0.290 70 T C -3.243 171.386 174.700 -0.118 0.000 1.066 70 T CA -2.404 59.663 62.100 -0.056 0.000 1.012 70 T CB 1.473 70.310 68.868 -0.051 0.000 1.184 70 T HN 0.105 nan 8.240 nan 0.000 0.522 71 P HA 0.214 nan 4.420 nan 0.000 0.267 71 P C -0.280 176.849 177.300 -0.285 0.000 1.200 71 P CA 0.207 63.199 63.100 -0.180 0.000 0.772 71 P CB 0.011 31.634 31.700 -0.130 0.000 0.855 72 N N 0.464 118.859 118.700 -0.508 0.000 2.696 72 N HA -0.225 4.516 4.740 0.001 0.000 0.256 72 N C -0.210 174.959 175.510 -0.570 0.000 1.031 72 N CA 1.044 53.463 53.050 -1.052 0.000 0.730 72 N CB -1.034 36.956 38.487 -0.828 0.000 0.894 72 N HN 0.542 nan 8.380 nan 0.000 0.544 73 R N -0.466 119.824 120.500 -0.349 0.000 2.584 73 R HA 0.546 4.886 4.340 0.001 0.000 0.276 73 R C -1.390 174.872 176.300 -0.063 0.000 1.046 73 R CA -0.642 55.383 56.100 -0.125 0.000 0.906 73 R CB 1.633 31.839 30.300 -0.157 0.000 1.215 73 R HN -0.043 nan 8.270 nan 0.000 0.449 74 V N 4.666 124.615 119.914 0.059 0.000 2.347 74 V HA 0.335 4.456 4.120 0.001 0.000 0.280 74 V C -0.366 175.711 176.094 -0.029 0.000 1.021 74 V CA -0.671 61.681 62.300 0.088 0.000 0.847 74 V CB 1.641 33.619 31.823 0.258 0.000 0.990 74 V HN 0.474 nan 8.190 nan 0.000 0.444 75 V N 4.989 124.826 119.914 -0.128 0.000 2.350 75 V HA 0.631 4.751 4.120 0.001 0.000 0.276 75 V C 0.600 176.712 176.094 0.029 0.000 1.028 75 V CA -0.498 61.712 62.300 -0.149 0.000 0.860 75 V CB 1.416 33.145 31.823 -0.156 0.000 0.990 75 V HN 0.933 nan 8.190 nan 0.000 0.453 76 A N 4.347 127.145 122.820 -0.037 0.000 2.301 76 A HA 0.745 5.066 4.320 0.001 0.000 0.298 76 A C 0.510 178.167 177.584 0.123 0.000 1.185 76 A CA -0.261 51.861 52.037 0.141 0.000 0.830 76 A CB 0.510 19.675 19.000 0.275 0.000 1.112 76 A HN 0.896 nan 8.150 nan 0.000 0.508 77 T N 0.235 114.893 114.554 0.174 0.000 2.940 77 T HA 0.704 5.054 4.350 0.001 0.000 0.288 77 T C 0.527 175.319 174.700 0.152 0.000 1.033 77 T CA -0.057 62.136 62.100 0.155 0.000 1.033 77 T CB 1.506 70.477 68.868 0.170 0.000 1.079 77 T HN 1.100 nan 8.240 nan 0.000 0.496 78 G N -0.161 108.728 108.800 0.148 0.000 2.594 78 G HA2 0.425 4.385 3.960 0.001 0.000 0.243 78 G HA3 0.425 4.385 3.960 0.001 0.000 0.243 78 G C 1.120 176.115 174.900 0.158 0.000 1.229 78 G CA -0.396 44.804 45.100 0.167 0.000 0.843 78 G HN 1.044 nan 8.290 nan 0.000 0.578 79 G N 1.019 109.903 108.800 0.141 0.000 2.553 79 G HA2 -0.146 3.814 3.960 0.001 0.000 0.218 79 G HA3 -0.146 3.814 3.960 0.001 0.000 0.218 79 G C 1.838 176.831 174.900 0.155 0.000 1.195 79 G CA 1.454 46.644 45.100 0.150 0.000 0.779 79 G HN 1.073 nan 8.290 nan 0.000 0.577 80 G N 0.087 108.944 108.800 0.096 0.000 2.498 80 G HA2 -0.113 3.847 3.960 0.001 0.000 0.219 80 G HA3 -0.113 3.847 3.960 0.001 0.000 0.219 80 G C 1.661 176.588 174.900 0.045 0.000 1.119 80 G CA 1.208 46.337 45.100 0.049 0.000 0.766 80 G HN 0.392 nan 8.290 nan 0.000 0.552 81 M N 1.629 121.274 119.600 0.076 0.000 2.116 81 M HA -0.187 4.293 4.480 0.001 0.000 0.255 81 M C 2.400 178.689 176.300 -0.017 0.000 1.075 81 M CA 2.056 57.378 55.300 0.036 0.000 1.087 81 M CB -0.349 32.286 32.600 0.060 0.000 1.340 81 M HN 0.269 nan 8.290 nan 0.000 0.402 82 V N -2.144 117.743 119.914 -0.044 0.000 3.510 82 V HA -0.028 4.093 4.120 0.001 0.000 0.270 82 V C 1.748 177.749 176.094 -0.156 0.000 1.201 82 V CA 0.866 63.082 62.300 -0.139 0.000 1.166 82 V CB -1.335 30.308 31.823 -0.300 0.000 0.825 82 V HN 0.530 nan 8.190 nan 0.000 0.484 83 L N -0.269 120.890 121.223 -0.106 0.000 2.156 83 L HA 0.168 4.509 4.340 0.001 0.000 0.208 83 L C 1.365 178.190 176.870 -0.074 0.000 1.095 83 L CA 0.966 55.748 54.840 -0.097 0.000 0.770 83 L CB -0.251 41.767 42.059 -0.067 0.000 0.914 83 L HN 0.283 nan 8.230 nan 0.000 0.439 84 L N 0.484 121.672 121.223 -0.058 0.000 2.305 84 L HA 0.056 4.396 4.340 0.001 0.000 0.281 84 L C 1.622 178.460 176.870 -0.054 0.000 1.085 84 L CA -0.052 54.759 54.840 -0.048 0.000 0.813 84 L CB 1.178 43.213 42.059 -0.040 0.000 1.157 84 L HN 0.086 nan 8.230 nan 0.000 0.436 85 E N 2.048 122.221 120.200 -0.045 0.000 2.110 85 E HA -0.243 4.107 4.350 0.001 0.000 0.193 85 E C 1.508 178.092 176.600 -0.027 0.000 0.988 85 E CA 1.221 57.596 56.400 -0.042 0.000 0.804 85 E CB 0.225 29.905 29.700 -0.034 0.000 0.745 85 E HN 0.734 nan 8.360 nan 0.000 0.458 86 Q N 0.373 120.162 119.800 -0.019 0.000 2.096 86 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 86 Q C 1.747 177.756 176.000 0.014 0.000 0.982 86 Q CA 1.515 57.319 55.803 0.000 0.000 0.850 86 Q CB -0.005 28.722 28.738 -0.019 0.000 0.901 86 Q HN 0.147 nan 8.270 nan 0.000 0.422 87 N N 0.305 118.989 118.700 -0.027 0.000 2.142 87 N HA -0.114 4.627 4.740 0.001 0.000 0.186 87 N C 1.730 177.220 175.510 -0.033 0.000 1.023 87 N CA 1.165 54.191 53.050 -0.039 0.000 0.852 87 N CB -0.200 38.245 38.487 -0.070 0.000 0.998 87 N HN 0.261 nan 8.380 nan 0.000 0.424 88 R N 0.376 120.845 120.500 -0.053 0.000 2.066 88 R HA -0.105 4.236 4.340 0.001 0.000 0.232 88 R C 2.153 178.418 176.300 -0.058 0.000 1.131 88 R CA 1.164 57.218 56.100 -0.077 0.000 0.955 88 R CB -0.329 29.917 30.300 -0.091 0.000 0.851 88 R HN 0.227 nan 8.270 nan 0.000 0.432 89 Q N 0.593 120.383 119.800 -0.017 0.000 2.061 89 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 89 Q C 1.773 177.790 176.000 0.029 0.000 0.984 89 Q CA 1.736 57.541 55.803 0.002 0.000 0.846 89 Q CB -0.393 28.356 28.738 0.019 0.000 0.902 89 Q HN 0.282 nan 8.270 nan 0.000 0.421 90 F N -0.013 119.910 119.950 -0.046 0.000 2.065 90 F HA -0.242 4.286 4.527 0.001 0.000 0.298 90 F C 1.941 177.732 175.800 -0.016 0.000 1.112 90 F CA 1.972 59.964 58.000 -0.013 0.000 1.212 90 F CB -0.221 38.687 39.000 -0.153 0.000 0.975 90 F HN 0.141 nan 8.300 nan 0.000 0.476 91 M N -0.308 119.129 119.600 -0.271 0.000 2.067 91 M HA -0.194 4.286 4.480 0.001 0.000 0.260 91 M C 2.303 178.487 176.300 -0.193 0.000 1.069 91 M CA 1.784 56.719 55.300 -0.609 0.000 1.117 91 M CB -0.475 31.696 32.600 -0.716 0.000 1.334 91 M HN 0.042 nan 8.290 nan 0.000 0.407 92 R N -0.102 120.338 120.500 -0.100 0.000 2.189 92 R HA 0.003 4.344 4.340 0.001 0.000 0.223 92 R C 1.763 178.078 176.300 0.025 0.000 1.092 92 R CA 1.132 57.249 56.100 0.027 0.000 0.989 92 R CB -0.231 30.035 30.300 -0.058 0.000 0.876 92 R HN 0.313 nan 8.270 nan 0.000 0.457 93 A N -0.422 122.346 122.820 -0.085 0.000 2.307 93 A HA 0.045 4.366 4.320 0.001 0.000 0.218 93 A C 0.485 177.790 177.584 -0.464 0.000 1.228 93 A CA 0.451 52.371 52.037 -0.195 0.000 0.857 93 A CB -0.041 18.849 19.000 -0.183 0.000 0.897 93 A HN 0.277 nan 8.150 nan 0.000 0.495 94 H N -2.549 116.388 119.070 -0.222 0.000 3.583 94 H HA 0.381 4.938 4.556 0.001 0.000 0.251 94 H C 1.037 176.389 175.328 0.041 0.000 1.060 94 H CA 0.316 56.250 56.048 -0.190 0.000 1.159 94 H CB 0.996 30.466 29.762 -0.486 0.000 1.496 94 H HN 0.484 nan 8.280 nan 0.000 0.540 95 G N -0.958 108.018 108.800 0.293 0.000 2.731 95 G HA2 0.426 4.386 3.960 0.001 0.000 0.309 95 G HA3 0.426 4.386 3.960 0.001 0.000 0.309 95 G C -1.128 173.970 174.900 0.331 0.000 1.273 95 G CA -0.530 44.755 45.100 0.309 0.000 0.798 95 G HN -0.007 nan 8.290 nan 0.000 0.509 96 T N 0.156 114.907 114.554 0.328 0.000 2.829 96 T HA 0.591 4.942 4.350 0.001 0.000 0.280 96 T C -0.618 174.405 174.700 0.538 0.000 0.999 96 T CA -0.217 62.113 62.100 0.383 0.000 0.983 96 T CB 1.686 70.681 68.868 0.213 0.000 0.968 96 T HN 0.422 nan 8.240 nan 0.000 0.446 97 V N 3.764 124.070 119.914 0.653 0.000 2.459 97 V HA 0.535 4.656 4.120 0.001 0.000 0.295 97 V C -0.253 176.085 176.094 0.406 0.000 1.029 97 V CA -0.727 61.839 62.300 0.444 0.000 0.874 97 V CB 1.756 33.713 31.823 0.224 0.000 0.985 97 V HN 0.675 nan 8.190 nan 0.000 0.438 98 V N 4.892 125.029 119.914 0.372 0.000 2.459 98 V HA 0.385 4.505 4.120 0.001 0.000 0.295 98 V C -0.976 175.324 176.094 0.343 0.000 1.029 98 V CA -0.784 61.726 62.300 0.349 0.000 0.874 98 V CB 1.721 33.707 31.823 0.272 0.000 0.985 98 V HN 0.753 nan 8.190 nan 0.000 0.438 99 Y N 5.787 126.196 120.300 0.181 0.000 2.353 99 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 99 Y C -0.377 175.591 175.900 0.113 0.000 0.972 99 Y CA -1.750 56.431 58.100 0.135 0.000 1.157 99 Y CB 1.211 39.763 38.460 0.152 0.000 1.157 99 Y HN 0.543 nan 8.280 nan 0.000 0.495 100 L N 8.761 129.992 121.223 0.013 0.000 2.356 100 L HA 0.200 4.541 4.340 0.001 0.000 0.282 100 L C -0.315 176.286 176.870 -0.448 0.000 1.132 100 L CA -0.309 54.441 54.840 -0.149 0.000 0.923 100 L CB -0.388 41.647 42.059 -0.039 0.000 1.278 100 L HN 0.558 nan 8.230 nan 0.000 0.436 101 F N 3.563 123.041 119.950 -0.787 0.000 2.389 101 F HA 0.661 5.189 4.527 0.001 0.000 0.337 101 F C 0.232 175.843 175.800 -0.315 0.000 1.112 101 F CA -0.325 57.216 58.000 -0.766 0.000 1.192 101 F CB 0.970 39.542 39.000 -0.714 0.000 1.185 101 F HN 0.434 nan 8.300 nan 0.000 0.552 102 A N 5.574 127.631 122.820 -1.272 0.000 2.582 102 A HA 0.583 4.903 4.320 0.001 0.000 0.297 102 A C -3.051 173.925 177.584 -1.014 0.000 1.059 102 A CA -1.447 50.073 52.037 -0.861 0.000 0.705 102 A CB 0.798 19.570 19.000 -0.379 0.000 1.279 102 A HN 0.491 nan 8.150 nan 0.000 0.404 103 P HA 0.375 nan 4.420 nan 0.000 0.272 103 P C 1.108 178.291 177.300 -0.195 0.000 1.223 103 P CA 0.511 63.435 63.100 -0.292 0.000 0.784 103 P CB 0.982 32.639 31.700 -0.072 0.000 0.923 104 A N 2.713 125.463 122.820 -0.116 0.000 1.892 104 A HA -0.276 4.045 4.320 0.001 0.000 0.218 104 A C 1.857 179.408 177.584 -0.055 0.000 1.188 104 A CA 2.042 54.036 52.037 -0.071 0.000 0.631 104 A CB -1.359 17.622 19.000 -0.030 0.000 0.822 104 A HN 0.613 nan 8.150 nan 0.000 0.447 105 E N -0.444 119.732 120.200 -0.040 0.000 2.065 105 E HA -0.267 4.084 4.350 0.001 0.000 0.201 105 E C 1.996 178.573 176.600 -0.039 0.000 1.016 105 E CA 1.789 58.171 56.400 -0.030 0.000 0.818 105 E CB -0.275 29.414 29.700 -0.018 0.000 0.749 105 E HN 0.761 nan 8.360 nan 0.000 0.453 106 E N 0.657 120.823 120.200 -0.056 0.000 2.106 106 E HA -0.131 4.220 4.350 0.001 0.000 0.192 106 E C 1.846 178.405 176.600 -0.069 0.000 0.984 106 E CA 0.966 57.328 56.400 -0.062 0.000 0.806 106 E CB -0.189 29.464 29.700 -0.078 0.000 0.750 106 E HN 0.287 nan 8.360 nan 0.000 0.458 107 L N -0.223 120.947 121.223 -0.087 0.000 2.093 107 L HA -0.067 4.274 4.340 0.001 0.000 0.208 107 L C 2.517 179.358 176.870 -0.048 0.000 1.085 107 L CA 1.128 55.922 54.840 -0.076 0.000 0.755 107 L CB -0.562 41.444 42.059 -0.088 0.000 0.904 107 L HN 0.201 nan 8.230 nan 0.000 0.435 108 A N 0.242 123.038 122.820 -0.041 0.000 1.930 108 A HA -0.013 4.307 4.320 0.001 0.000 0.215 108 A C 2.595 180.165 177.584 -0.024 0.000 1.176 108 A CA 1.524 53.544 52.037 -0.028 0.000 0.632 108 A CB -1.080 17.906 19.000 -0.023 0.000 0.819 108 A HN 0.248 nan 8.150 nan 0.000 0.445 109 L N 0.092 121.300 121.223 -0.025 0.000 2.081 109 L HA -0.005 4.336 4.340 0.001 0.000 0.212 109 L C 1.786 178.644 176.870 -0.020 0.000 1.080 109 L CA 2.144 56.971 54.840 -0.020 0.000 0.754 109 L CB -1.585 40.462 42.059 -0.020 0.000 0.893 109 L HN 0.512 nan 8.230 nan 0.000 0.433 110 R N 0.803 121.289 120.500 -0.024 0.000 2.357 110 R HA 0.398 4.739 4.340 0.001 0.000 0.330 110 R C 0.651 176.942 176.300 -0.016 0.000 1.102 110 R CA 0.443 56.530 56.100 -0.020 0.000 0.974 110 R CB 0.174 30.458 30.300 -0.026 0.000 1.002 110 R HN 0.725 nan 8.270 nan 0.000 0.463 111 L N -1.749 119.468 121.223 -0.011 0.000 3.337 111 L HA 0.255 4.596 4.340 0.001 0.000 0.313 111 L C 0.822 177.690 176.870 -0.003 0.000 1.071 111 L CA -0.027 54.809 54.840 -0.007 0.000 1.192 111 L CB -0.964 41.090 42.059 -0.008 0.000 1.895 111 L HN 0.321 nan 8.230 nan 0.000 0.596 124 T N -0.470 114.036 114.554 -0.081 0.000 2.828 124 T HA 0.965 5.316 4.350 0.001 0.000 0.290 124 T C 0.883 175.561 174.700 -0.036 0.000 1.019 124 T CA -0.255 61.818 62.100 -0.045 0.000 1.031 124 T CB 1.349 70.205 68.868 -0.020 0.000 1.001 124 T HN 2.453 nan 8.240 nan 0.000 0.531 125 G N 0.755 109.540 108.800 -0.026 0.000 2.503 125 G HA2 0.582 4.543 3.960 0.001 0.000 0.305 125 G HA3 0.582 4.543 3.960 0.001 0.000 0.305 125 G C -0.377 174.515 174.900 -0.014 0.000 1.575 125 G CA 0.017 45.106 45.100 -0.018 0.000 0.890 125 G HN 1.226 nan 8.290 nan 0.000 0.612 126 R N -0.108 120.387 120.500 -0.009 0.000 3.724 126 R HA -0.209 4.132 4.340 0.001 0.000 0.526 126 R C -2.385 173.911 176.300 -0.007 0.000 0.241 126 R CA 0.146 56.242 56.100 -0.006 0.000 1.638 126 R CB -2.315 27.981 30.300 -0.006 0.000 0.980 126 R HN 0.523 nan 8.270 nan 0.000 0.575 127 P HA 0.002 nan 4.420 nan 0.000 0.257 127 P C 0.846 178.141 177.300 -0.008 0.000 1.189 127 P CA 0.027 63.123 63.100 -0.006 0.000 0.780 127 P CB 0.232 31.929 31.700 -0.004 0.000 0.772 128 I N 3.774 124.338 120.570 -0.009 0.000 2.141 128 I HA -0.381 3.789 4.170 0.001 0.000 0.243 128 I C 1.965 178.074 176.117 -0.013 0.000 1.035 128 I CA 2.373 63.666 61.300 -0.012 0.000 1.302 128 I CB -1.395 36.598 38.000 -0.011 0.000 1.006 128 I HN 0.404 nan 8.210 nan 0.000 0.413 129 A N -0.168 122.645 122.820 -0.011 0.000 1.902 129 A HA -0.210 4.110 4.320 0.001 0.000 0.217 129 A C 2.387 179.966 177.584 -0.009 0.000 1.181 129 A CA 2.556 54.586 52.037 -0.012 0.000 0.623 129 A CB -1.079 17.916 19.000 -0.009 0.000 0.818 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 E N -0.117 120.079 120.200 -0.006 0.000 2.152 130 E HA -0.165 4.186 4.350 0.001 0.000 0.192 130 E C 1.872 178.469 176.600 -0.005 0.000 0.983 130 E CA 1.398 57.795 56.400 -0.004 0.000 0.818 130 E CB -0.652 29.046 29.700 -0.003 0.000 0.758 130 E HN 0.874 nan 8.360 nan 0.000 0.467 131 E N -0.845 119.350 120.200 -0.009 0.000 2.046 131 E HA -0.163 4.187 4.350 0.001 0.000 0.190 131 E C 2.072 178.666 176.600 -0.010 0.000 0.982 131 E CA 1.306 57.699 56.400 -0.013 0.000 0.800 131 E CB -0.092 29.596 29.700 -0.019 0.000 0.756 131 E HN 0.366 nan 8.360 nan 0.000 0.449 132 M N 1.208 120.801 119.600 -0.011 0.000 2.213 132 M HA -0.119 4.361 4.480 0.001 0.000 0.263 132 M C 2.032 178.331 176.300 -0.001 0.000 1.062 132 M CA 1.333 56.627 55.300 -0.010 0.000 1.105 132 M CB -0.945 31.642 32.600 -0.021 0.000 1.385 132 M HN 0.246 nan 8.290 nan 0.000 0.417 133 E N -0.184 120.016 120.200 0.000 0.000 2.072 133 E HA -0.140 4.210 4.350 0.001 0.000 0.191 133 E C 1.911 178.523 176.600 0.020 0.000 0.985 133 E CA 1.335 57.742 56.400 0.011 0.000 0.801 133 E CB 0.163 29.869 29.700 0.009 0.000 0.750 133 E HN 0.430 nan 8.360 nan 0.000 0.452 134 A N 0.557 123.385 122.820 0.012 0.000 1.897 134 A HA -0.080 4.241 4.320 0.001 0.000 0.215 134 A C 2.405 179.998 177.584 0.016 0.000 1.181 134 A CA 1.128 53.172 52.037 0.012 0.000 0.620 134 A CB -0.647 18.354 19.000 0.002 0.000 0.821 134 A HN 0.196 nan 8.150 nan 0.000 0.443 135 V N 0.344 120.267 119.914 0.015 0.000 2.231 135 V HA -0.321 3.800 4.120 0.001 0.000 0.248 135 V C 2.553 178.687 176.094 0.066 0.000 1.054 135 V CA 2.193 64.509 62.300 0.027 0.000 1.015 135 V CB -0.847 30.991 31.823 0.025 0.000 0.638 135 V HN 0.587 nan 8.190 nan 0.000 0.444 136 L N -0.408 120.864 121.223 0.082 0.000 2.079 136 L HA -0.232 4.108 4.340 0.001 0.000 0.210 136 L C 2.809 179.750 176.870 0.118 0.000 1.081 136 L CA 2.075 56.991 54.840 0.127 0.000 0.752 136 L CB -0.538 41.574 42.059 0.089 0.000 0.896 136 L HN 0.375 nan 8.230 nan 0.000 0.433 137 R N -0.114 120.432 120.500 0.076 0.000 2.081 137 R HA -0.172 4.169 4.340 0.001 0.000 0.235 137 R C 1.954 178.282 176.300 0.047 0.000 1.131 137 R CA 1.443 57.581 56.100 0.063 0.000 0.960 137 R CB 0.065 30.390 30.300 0.042 0.000 0.856 137 R HN 0.349 nan 8.270 nan 0.000 0.436 138 E N 0.135 120.352 120.200 0.028 0.000 2.190 138 E HA -0.067 4.284 4.350 0.001 0.000 0.191 138 E C 1.946 178.531 176.600 -0.024 0.000 0.978 138 E CA 0.791 57.190 56.400 -0.001 0.000 0.839 138 E CB 0.068 29.760 29.700 -0.013 0.000 0.787 138 E HN 0.393 nan 8.360 nan 0.000 0.473 139 R N 0.621 121.113 120.500 -0.012 0.000 2.280 139 R HA 0.017 4.357 4.340 0.001 0.000 0.195 139 R C 1.979 178.205 176.300 -0.124 0.000 0.935 139 R CA 0.270 56.294 56.100 -0.126 0.000 1.033 139 R CB 0.123 30.337 30.300 -0.144 0.000 0.964 139 R HN -0.019 nan 8.270 nan 0.000 0.489 140 E N 1.816 122.084 120.200 0.114 0.000 2.114 140 E HA -0.215 4.136 4.350 0.001 0.000 0.199 140 E C 1.732 178.367 176.600 0.057 0.000 1.008 140 E CA 1.960 58.486 56.400 0.211 0.000 0.810 140 E CB -0.126 29.719 29.700 0.242 0.000 0.739 140 E HN 0.319 nan 8.360 nan 0.000 0.456 141 A N 0.170 122.985 122.820 -0.008 0.000 1.969 141 A HA -0.085 4.236 4.320 0.001 0.000 0.218 141 A C 2.295 179.813 177.584 -0.110 0.000 1.169 141 A CA 1.311 53.325 52.037 -0.039 0.000 0.635 141 A CB -0.569 18.410 19.000 -0.035 0.000 0.810 141 A HN 0.341 nan 8.150 nan 0.000 0.445 142 L N -2.136 118.963 121.223 -0.207 0.000 2.056 142 L HA -0.178 4.163 4.340 0.001 0.000 0.207 142 L C 2.550 179.197 176.870 -0.371 0.000 1.078 142 L CA 1.297 55.952 54.840 -0.308 0.000 0.749 142 L CB -0.840 40.975 42.059 -0.406 0.000 0.901 142 L HN 0.395 nan 8.230 nan 0.000 0.433 143 Y N 0.451 120.567 120.300 -0.307 0.000 2.181 143 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 143 Y C 2.929 178.576 175.900 -0.422 0.000 1.146 143 Y CA 0.978 58.731 58.100 -0.578 0.000 1.164 143 Y CB -0.552 37.101 38.460 -1.344 0.000 0.982 143 Y HN 0.195 nan 8.280 nan 0.000 0.515 144 Q N 0.012 119.744 119.800 -0.115 0.000 2.119 144 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 144 Q C 1.617 177.594 176.000 -0.039 0.000 0.972 144 Q CA 1.454 57.258 55.803 0.000 0.000 0.847 144 Q CB -0.384 28.382 28.738 0.047 0.000 0.903 144 Q HN 0.520 nan 8.270 nan 0.000 0.433 145 D N 0.186 120.538 120.400 -0.081 0.000 2.117 145 D HA -0.111 4.529 4.640 0.001 0.000 0.197 145 D C 1.876 178.104 176.300 -0.120 0.000 0.987 145 D CA 0.695 54.640 54.000 -0.092 0.000 0.829 145 D CB -0.075 40.666 40.800 -0.099 0.000 0.961 145 D HN 0.047 nan 8.370 nan 0.000 0.460 146 V N 0.247 120.085 119.914 -0.127 0.000 2.788 146 V HA 0.159 4.279 4.120 0.001 0.000 0.251 146 V C 0.741 176.732 176.094 -0.171 0.000 1.068 146 V CA 0.721 62.934 62.300 -0.145 0.000 1.090 146 V CB -0.304 31.452 31.823 -0.112 0.000 0.710 146 V HN 0.133 nan 8.190 nan 0.000 0.467 147 A N -0.896 121.875 122.820 -0.081 0.000 2.440 147 A HA 0.260 4.581 4.320 0.001 0.000 0.251 147 A C 0.649 178.148 177.584 -0.142 0.000 1.089 147 A CA 0.344 52.372 52.037 -0.014 0.000 0.779 147 A CB -0.141 18.960 19.000 0.169 0.000 1.022 147 A HN 0.712 nan 8.150 nan 0.000 0.492 148 H N 0.428 119.485 119.070 -0.023 0.000 2.431 148 H HA 0.164 4.721 4.556 0.001 0.000 0.295 148 H C -0.698 174.338 175.328 -0.486 0.000 1.038 148 H CA 1.460 57.340 56.048 -0.279 0.000 1.360 148 H CB 0.207 29.738 29.762 -0.385 0.000 1.433 148 H HN 0.691 nan 8.280 nan 0.000 0.536 149 Y N -0.306 120.131 120.300 0.228 0.000 2.477 149 Y HA 0.481 5.032 4.550 0.001 0.000 0.347 149 Y C -0.751 175.246 175.900 0.162 0.000 0.981 149 Y CA -1.255 56.941 58.100 0.160 0.000 1.033 149 Y CB 1.760 40.304 38.460 0.140 0.000 1.245 149 Y HN -0.282 nan 8.280 nan 0.000 0.455 150 V N 3.520 123.595 119.914 0.270 0.000 2.656 150 V HA 0.747 4.867 4.120 0.001 0.000 0.307 150 V C -1.003 175.144 176.094 0.089 0.000 1.051 150 V CA -0.821 61.583 62.300 0.174 0.000 0.893 150 V CB 2.023 33.929 31.823 0.139 0.000 0.999 150 V HN 0.586 nan 8.190 nan 0.000 0.426 151 V N 2.554 122.483 119.914 0.025 0.000 3.049 151 V HA 0.542 4.663 4.120 0.001 0.000 0.309 151 V C -1.341 174.748 176.094 -0.007 0.000 1.148 151 V CA -0.590 61.716 62.300 0.011 0.000 0.990 151 V CB 2.485 34.324 31.823 0.027 0.000 1.039 151 V HN 0.980 nan 8.190 nan 0.000 0.430 152 D N 4.202 124.610 120.400 0.014 0.000 2.344 152 D HA 0.389 5.030 4.640 0.001 0.000 0.253 152 D C 0.676 176.985 176.300 0.015 0.000 1.255 152 D CA 0.554 54.583 54.000 0.049 0.000 0.894 152 D CB 1.581 42.407 40.800 0.043 0.000 1.067 152 D HN 0.737 nan 8.370 nan 0.000 0.492 153 A N 2.970 125.786 122.820 -0.006 0.000 2.251 153 A HA 0.006 4.326 4.320 0.001 0.000 0.209 153 A C 1.834 179.393 177.584 -0.041 0.000 1.187 153 A CA 0.743 52.755 52.037 -0.041 0.000 0.823 153 A CB -0.392 18.556 19.000 -0.087 0.000 0.846 153 A HN 0.609 nan 8.150 nan 0.000 0.486 154 T N -2.429 112.113 114.554 -0.021 0.000 3.043 154 T HA 0.035 4.386 4.350 0.001 0.000 0.263 154 T C 0.869 175.561 174.700 -0.013 0.000 1.094 154 T CA 0.218 62.305 62.100 -0.021 0.000 1.127 154 T CB -0.324 68.540 68.868 -0.007 0.000 0.905 154 T HN 0.551 nan 8.240 nan 0.000 0.490 155 Q N 2.413 122.208 119.800 -0.008 0.000 2.474 155 Q HA 0.282 4.622 4.340 0.001 0.000 0.256 155 Q C -2.425 173.566 176.000 -0.016 0.000 1.048 155 Q CA -1.821 53.976 55.803 -0.010 0.000 0.922 155 Q CB 0.007 28.740 28.738 -0.008 0.000 1.288 155 Q HN 0.278 nan 8.270 nan 0.000 0.484 156 P HA -0.009 nan 4.420 nan 0.000 0.270 156 P C -2.161 175.126 177.300 -0.022 0.000 1.223 156 P CA -1.050 62.039 63.100 -0.020 0.000 0.785 156 P CB 0.034 31.723 31.700 -0.018 0.000 0.923 157 P HA -0.175 nan 4.420 nan 0.000 0.215 157 P C 1.240 178.521 177.300 -0.031 0.000 1.153 157 P CA 1.888 64.970 63.100 -0.030 0.000 0.853 157 P CB -0.430 31.248 31.700 -0.037 0.000 0.788 158 A N -0.342 122.459 122.820 -0.031 0.000 2.015 158 A HA -0.018 4.303 4.320 0.001 0.000 0.219 158 A C 2.250 179.817 177.584 -0.029 0.000 1.163 158 A CA 1.797 53.814 52.037 -0.032 0.000 0.646 158 A CB -1.396 17.586 19.000 -0.031 0.000 0.806 158 A HN 0.201 nan 8.150 nan 0.000 0.448 159 A N -0.002 122.803 122.820 -0.025 0.000 1.930 159 A HA 0.059 4.380 4.320 0.001 0.000 0.215 159 A C 2.050 179.620 177.584 -0.023 0.000 1.176 159 A CA 1.151 53.175 52.037 -0.022 0.000 0.632 159 A CB -0.478 18.511 19.000 -0.018 0.000 0.819 159 A HN 0.462 nan 8.150 nan 0.000 0.445 160 I N -0.244 120.313 120.570 -0.021 0.000 2.163 160 I HA -0.239 3.931 4.170 0.001 0.000 0.243 160 I C 2.363 178.465 176.117 -0.025 0.000 1.085 160 I CA 1.291 62.580 61.300 -0.018 0.000 1.347 160 I CB -0.506 37.485 38.000 -0.015 0.000 1.044 160 I HN 0.143 nan 8.210 nan 0.000 0.408 161 V N 0.502 120.398 119.914 -0.030 0.000 2.252 161 V HA -0.372 3.749 4.120 0.001 0.000 0.249 161 V C 2.664 178.730 176.094 -0.046 0.000 1.056 161 V CA 2.152 64.429 62.300 -0.039 0.000 1.022 161 V CB -0.777 31.020 31.823 -0.044 0.000 0.641 161 V HN 0.585 nan 8.190 nan 0.000 0.445 162 C N -0.394 118.881 119.300 -0.041 0.000 2.413 162 C HA -0.203 4.258 4.460 0.001 0.000 0.276 162 C C 2.791 177.755 174.990 -0.043 0.000 1.248 162 C CA 1.537 60.530 59.018 -0.041 0.000 1.742 162 C CB -0.970 26.750 27.740 -0.033 0.000 2.017 162 C HN 0.721 nan 8.230 nan 0.000 0.481 163 E N 0.405 120.583 120.200 -0.037 0.000 2.077 163 E HA -0.171 4.180 4.350 0.001 0.000 0.193 163 E C 2.047 178.613 176.600 -0.057 0.000 0.989 163 E CA 1.046 57.424 56.400 -0.036 0.000 0.800 163 E CB -0.141 29.545 29.700 -0.023 0.000 0.746 163 E HN 0.618 nan 8.360 nan 0.000 0.452 164 L N 0.132 121.318 121.223 -0.063 0.000 2.093 164 L HA -0.165 4.176 4.340 0.001 0.000 0.208 164 L C 2.733 179.524 176.870 -0.132 0.000 1.085 164 L CA 0.923 55.702 54.840 -0.103 0.000 0.755 164 L CB -0.309 41.706 42.059 -0.073 0.000 0.904 164 L HN 0.292 nan 8.230 nan 0.000 0.435 165 M N -0.804 118.737 119.600 -0.097 0.000 2.117 165 M HA -0.241 4.240 4.480 0.001 0.000 0.262 165 M C 2.364 178.609 176.300 -0.091 0.000 1.065 165 M CA 1.678 56.921 55.300 -0.096 0.000 1.114 165 M CB -0.272 32.279 32.600 -0.080 0.000 1.361 165 M HN 0.206 nan 8.290 nan 0.000 0.408 166 Q N 0.580 120.336 119.800 -0.074 0.000 2.020 166 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 166 Q C 1.958 177.914 176.000 -0.073 0.000 0.982 166 Q CA 2.992 58.759 55.803 -0.060 0.000 0.838 166 Q CB -0.625 28.088 28.738 -0.042 0.000 0.899 166 Q HN 0.590 nan 8.270 nan 0.000 0.423 167 T N -1.749 112.747 114.554 -0.097 0.000 2.821 167 T HA -0.102 4.249 4.350 0.001 0.000 0.267 167 T C 1.769 176.334 174.700 -0.226 0.000 1.046 167 T CA 1.506 63.542 62.100 -0.107 0.000 1.139 167 T CB -0.276 68.550 68.868 -0.069 0.000 0.871 167 T HN 0.304 nan 8.240 nan 0.000 0.454 168 M N 0.487 119.863 119.600 -0.374 0.000 2.619 168 M HA 0.277 4.757 4.480 0.001 0.000 0.251 168 M C 0.198 176.402 176.300 -0.160 0.000 1.106 168 M CA 0.248 55.288 55.300 -0.434 0.000 1.086 168 M CB -0.201 32.128 32.600 -0.453 0.000 1.465 168 M HN 0.167 nan 8.290 nan 0.000 0.506 169 R N 0.819 121.257 120.500 -0.103 0.000 3.264 169 R HA -0.163 4.177 4.340 0.001 0.000 0.251 169 R C -1.420 174.853 176.300 -0.045 0.000 0.971 169 R CA 0.238 56.307 56.100 -0.052 0.000 0.658 169 R CB -2.658 27.630 30.300 -0.020 0.000 1.095 169 R HN 0.313 nan 8.270 nan 0.000 0.443 170 L N 0.057 121.240 121.223 -0.067 0.000 2.342 170 L HA 0.451 4.791 4.340 0.001 0.000 0.271 170 L C -1.333 175.493 176.870 -0.073 0.000 1.008 170 L CA -2.103 52.700 54.840 -0.061 0.000 0.818 170 L CB 1.581 43.596 42.059 -0.074 0.000 1.296 170 L HN -0.134 nan 8.230 nan 0.000 0.427 171 P HA 0.078 nan 4.420 nan 0.000 0.245 171 P C 0.507 177.793 177.300 -0.022 0.000 1.206 171 P CA 0.047 63.107 63.100 -0.067 0.000 0.781 171 P CB 0.192 31.838 31.700 -0.091 0.000 0.994 172 A N 0.000 122.806 122.820 -0.024 0.000 2.254 172 A HA 0.000 4.321 4.320 0.001 0.000 0.244 172 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 172 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486