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 1n6r_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESLVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.905 174.900 0.009 0.000 0.946 15 G CA 0.000 45.107 45.100 0.012 0.000 0.502 16 N N -0.637 118.067 118.700 0.006 0.000 2.203 16 N HA 0.131 4.871 4.740 -0.000 0.000 0.207 16 N C 0.299 175.809 175.510 -0.000 0.000 1.130 16 N CA -0.212 52.840 53.050 0.002 0.000 0.861 16 N CB 0.637 39.125 38.487 0.001 0.000 1.005 16 N HN 0.421 nan 8.380 nan 0.000 0.507 17 K N 0.492 120.894 120.400 0.003 0.000 2.185 17 K HA 0.293 4.612 4.320 -0.000 0.000 0.271 17 K C -0.541 176.053 176.600 -0.010 0.000 1.013 17 K CA -0.326 55.960 56.287 -0.001 0.000 0.943 17 K CB 1.035 33.539 32.500 0.008 0.000 0.998 17 K HN 0.049 nan 8.250 nan 0.000 0.468 18 I N 2.464 123.018 120.570 -0.027 0.000 2.499 18 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 18 I C -0.564 175.497 176.117 -0.093 0.000 1.048 18 I CA -0.623 60.648 61.300 -0.048 0.000 1.062 18 I CB 1.203 39.175 38.000 -0.047 0.000 1.238 18 I HN 0.642 nan 8.210 nan 0.000 0.426 19 C N 4.609 123.828 119.300 -0.136 0.000 2.634 19 C HA 0.666 5.126 4.460 -0.000 0.000 0.313 19 C C -0.003 174.731 174.990 -0.427 0.000 1.198 19 C CA -0.630 58.205 59.018 -0.306 0.000 1.605 19 C CB 2.375 29.975 27.740 -0.233 0.000 2.196 19 C HN 0.806 nan 8.230 nan 0.000 0.486 20 Q N 1.274 120.675 119.800 -0.665 0.000 2.323 20 Q HA 0.765 5.105 4.340 -0.000 0.000 0.271 20 Q C -1.983 173.584 176.000 -0.721 0.000 1.048 20 Q CA -0.237 55.272 55.803 -0.490 0.000 0.792 20 Q CB 1.280 29.883 28.738 -0.225 0.000 1.280 20 Q HN 0.698 nan 8.270 nan 0.000 0.441 21 F N 1.184 121.097 119.950 -0.061 0.000 2.599 21 F HA 0.462 4.989 4.527 0.001 0.000 0.311 21 F C -0.372 175.506 175.800 0.130 0.000 1.076 21 F CA -0.990 57.018 58.000 0.013 0.000 0.937 21 F CB 2.025 40.998 39.000 -0.044 0.000 1.282 21 F HN 0.330 nan 8.300 nan 0.000 0.460 22 K N 3.157 123.789 120.400 0.388 0.000 2.211 22 K HA 0.662 4.982 4.320 -0.000 0.000 0.275 22 K C -1.691 175.145 176.600 0.392 0.000 1.024 22 K CA -0.472 56.052 56.287 0.395 0.000 0.887 22 K CB 1.201 33.923 32.500 0.370 0.000 1.084 22 K HN 0.763 nan 8.250 nan 0.000 0.463 23 L N 4.883 126.358 121.223 0.420 0.000 2.362 23 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 23 L C -1.444 175.628 176.870 0.335 0.000 1.002 23 L CA -0.872 54.177 54.840 0.349 0.000 0.818 23 L CB 1.964 44.257 42.059 0.390 0.000 1.298 23 L HN 0.505 nan 8.230 nan 0.000 0.420 24 V N 5.445 125.509 119.914 0.250 0.000 2.680 24 V HA 0.576 4.695 4.120 -0.000 0.000 0.309 24 V C -1.005 175.147 176.094 0.097 0.000 1.052 24 V CA -0.526 61.915 62.300 0.236 0.000 0.908 24 V CB 2.114 34.090 31.823 0.255 0.000 1.001 24 V HN 0.674 nan 8.190 nan 0.000 0.431 25 L N 6.910 128.166 121.223 0.055 0.000 2.322 25 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 25 L C -0.545 176.242 176.870 -0.140 0.000 1.014 25 L CA 0.051 54.865 54.840 -0.042 0.000 0.815 25 L CB 1.653 43.700 42.059 -0.021 0.000 1.247 25 L HN 0.507 nan 8.230 nan 0.000 0.421 26 L N 2.231 123.296 121.223 -0.263 0.000 2.371 26 L HA 1.029 5.368 4.340 -0.000 0.000 0.262 26 L C 0.007 176.568 176.870 -0.514 0.000 1.006 26 L CA -0.592 53.885 54.840 -0.606 0.000 0.818 26 L CB 2.345 43.813 42.059 -0.986 0.000 1.354 26 L HN 0.703 nan 8.230 nan 0.000 0.415 27 G N 0.490 108.960 108.800 -0.551 0.000 2.347 27 G HA2 0.108 4.067 3.960 -0.000 0.000 0.303 27 G HA3 0.108 4.067 3.960 -0.000 0.000 0.303 27 G C -1.716 173.304 174.900 0.201 0.000 1.481 27 G CA -0.859 44.217 45.100 -0.040 0.000 0.914 27 G HN 0.635 nan 8.290 nan 0.000 0.638 28 E N 0.319 120.701 120.200 0.304 0.000 2.467 28 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 28 E C 0.941 177.645 176.600 0.175 0.000 1.020 28 E CA 0.382 56.932 56.400 0.251 0.000 0.945 28 E CB 0.482 30.302 29.700 0.201 0.000 0.942 28 E HN 0.632 nan 8.360 nan 0.000 0.449 29 S N 3.600 119.400 115.700 0.166 0.000 2.558 29 S HA 0.007 4.477 4.470 -0.000 0.000 0.288 29 S C 0.893 175.558 174.600 0.108 0.000 1.318 29 S CA 0.516 58.797 58.200 0.135 0.000 1.056 29 S CB -0.162 63.124 63.200 0.143 0.000 0.853 29 S HN 0.645 nan 8.310 nan 0.000 0.505 30 L N 2.017 123.293 121.223 0.088 0.000 4.892 30 L HA -0.216 4.124 4.340 -0.000 0.000 0.403 30 L C 1.299 178.211 176.870 0.070 0.000 0.913 30 L CA 0.709 55.592 54.840 0.072 0.000 1.653 30 L CB -2.650 39.450 42.059 0.067 0.000 1.780 30 L HN 0.657 nan 8.230 nan 0.000 0.597 31 V N -2.633 117.328 119.914 0.079 0.000 2.970 31 V HA 0.424 4.544 4.120 -0.000 0.000 0.260 31 V C 1.583 177.705 176.094 0.047 0.000 1.100 31 V CA 1.701 64.044 62.300 0.071 0.000 1.122 31 V CB 0.302 32.182 31.823 0.095 0.000 0.721 31 V HN 1.024 nan 8.190 nan 0.000 0.483 32 G N 0.032 108.863 108.800 0.052 0.000 2.145 32 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.145 32 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.145 32 G C 0.513 175.439 174.900 0.045 0.000 1.017 32 G CA 0.247 45.382 45.100 0.058 0.000 0.682 32 G HN 0.475 nan 8.290 nan 0.000 0.504 33 K N 0.505 120.923 120.400 0.029 0.000 2.032 33 K HA -0.043 4.276 4.320 -0.000 0.000 0.209 33 K C 2.574 179.191 176.600 0.028 0.000 1.048 33 K CA 1.749 58.046 56.287 0.017 0.000 0.927 33 K CB -0.241 32.257 32.500 -0.004 0.000 0.712 33 K HN 0.289 nan 8.250 nan 0.000 0.441 34 S N 0.785 116.497 115.700 0.020 0.000 2.402 34 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 34 S C 2.083 176.692 174.600 0.015 0.000 1.021 34 S CA 1.185 59.391 58.200 0.010 0.000 0.974 34 S CB -0.094 63.108 63.200 0.004 0.000 0.800 34 S HN 0.214 nan 8.310 nan 0.000 0.484 35 S N 1.746 117.468 115.700 0.038 0.000 2.368 35 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 35 S C 1.796 176.459 174.600 0.106 0.000 1.029 35 S CA 0.766 59.011 58.200 0.075 0.000 0.988 35 S CB -0.378 62.940 63.200 0.196 0.000 0.838 35 S HN 0.350 nan 8.310 nan 0.000 0.462 36 L N 1.031 122.313 121.223 0.098 0.000 2.017 36 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 36 L C 2.339 179.303 176.870 0.155 0.000 1.073 36 L CA 0.988 55.901 54.840 0.122 0.000 0.745 36 L CB -0.602 41.516 42.059 0.099 0.000 0.894 36 L HN 0.204 nan 8.230 nan 0.000 0.432 37 V N -0.107 119.877 119.914 0.116 0.000 2.307 37 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 37 V C 2.352 178.438 176.094 -0.013 0.000 1.045 37 V CA 1.570 63.911 62.300 0.068 0.000 1.024 37 V CB -0.369 31.470 31.823 0.027 0.000 0.651 37 V HN 0.339 nan 8.190 nan 0.000 0.449 38 L N -0.440 120.766 121.223 -0.029 0.000 2.083 38 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 38 L C 2.729 179.556 176.870 -0.072 0.000 1.083 38 L CA 1.556 56.348 54.840 -0.080 0.000 0.752 38 L CB -0.499 41.480 42.059 -0.132 0.000 0.899 38 L HN 0.253 nan 8.230 nan 0.000 0.433 39 R N -0.085 120.412 120.500 -0.005 0.000 2.075 39 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 39 R C 2.161 178.461 176.300 0.001 0.000 1.126 39 R CA 1.619 57.728 56.100 0.015 0.000 0.963 39 R CB -0.628 29.712 30.300 0.067 0.000 0.858 39 R HN 0.235 nan 8.270 nan 0.000 0.435 40 F N -0.303 119.527 119.950 -0.200 0.000 2.146 40 F HA -0.067 4.460 4.527 0.001 0.000 0.298 40 F C 1.719 177.311 175.800 -0.346 0.000 1.096 40 F CA 1.289 59.072 58.000 -0.362 0.000 1.275 40 F CB -0.318 38.182 39.000 -0.834 0.000 1.008 40 F HN -0.135 nan 8.300 nan 0.000 0.480 41 V N 0.171 119.833 119.914 -0.420 0.000 2.379 41 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 41 V C 1.845 177.755 176.094 -0.307 0.000 1.035 41 V CA 2.012 64.035 62.300 -0.461 0.000 1.035 41 V CB -0.467 31.172 31.823 -0.306 0.000 0.673 41 V HN 0.219 nan 8.190 nan 0.000 0.457 42 K N -0.504 119.775 120.400 -0.201 0.000 2.374 42 K HA 0.353 4.673 4.320 -0.000 0.000 0.202 42 K C 1.274 177.810 176.600 -0.107 0.000 1.040 42 K CA 0.612 56.817 56.287 -0.137 0.000 1.085 42 K CB 1.038 33.482 32.500 -0.095 0.000 0.873 42 K HN 0.456 nan 8.250 nan 0.000 0.539 43 G N 2.569 111.303 108.800 -0.111 0.000 2.179 43 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 43 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 43 G C -0.257 174.618 174.900 -0.042 0.000 1.010 43 G CA 0.455 45.514 45.100 -0.068 0.000 0.736 43 G HN 0.357 nan 8.290 nan 0.000 0.513 44 Q N -1.463 118.294 119.800 -0.071 0.000 2.248 44 Q HA 0.800 5.140 4.340 -0.000 0.000 0.263 44 Q C -0.903 175.017 176.000 -0.133 0.000 1.007 44 Q CA -0.933 54.802 55.803 -0.112 0.000 0.877 44 Q CB 2.079 30.698 28.738 -0.198 0.000 1.315 44 Q HN 0.479 nan 8.270 nan 0.000 0.454 45 F N 0.639 120.396 119.950 -0.320 0.000 2.588 45 F HA 0.347 4.874 4.527 -0.000 0.000 0.318 45 F C -1.704 173.971 175.800 -0.208 0.000 1.155 45 F CA -0.405 57.430 58.000 -0.275 0.000 0.967 45 F CB 1.385 40.317 39.000 -0.112 0.000 1.236 45 F HN 0.576 nan 8.300 nan 0.000 0.455 46 H N 4.288 122.795 119.070 -0.939 0.000 2.539 46 H HA 0.243 4.799 4.556 0.000 0.000 0.332 46 H C 0.460 175.244 175.328 -0.906 0.000 1.031 46 H CA -0.704 54.955 56.048 -0.649 0.000 1.206 46 H CB 1.957 31.546 29.762 -0.290 0.000 1.446 46 H HN 0.667 nan 8.280 nan 0.000 0.496 47 E N 2.484 122.435 120.200 -0.414 0.000 2.209 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 47 E C -0.129 176.250 176.600 -0.368 0.000 0.993 47 E CA 1.214 57.439 56.400 -0.293 0.000 0.819 47 E CB 0.088 29.754 29.700 -0.057 0.000 0.745 47 E HN 0.583 nan 8.360 nan 0.000 0.477 48 F N 0.508 120.394 119.950 -0.107 0.000 2.963 48 F HA 0.287 4.814 4.527 0.000 0.000 0.321 48 F C 0.179 175.944 175.800 -0.059 0.000 1.234 48 F CA -0.697 57.265 58.000 -0.063 0.000 1.296 48 F CB 0.322 39.291 39.000 -0.051 0.000 0.981 48 F HN -0.188 nan 8.300 nan 0.000 0.507 49 Q N 1.944 121.768 119.800 0.041 0.000 2.274 49 Q HA 0.014 4.354 4.340 -0.000 0.000 0.280 49 Q C 0.059 176.090 176.000 0.052 0.000 1.047 49 Q CA 0.294 56.122 55.803 0.042 0.000 0.907 49 Q CB 0.467 29.202 28.738 -0.005 0.000 1.171 49 Q HN 0.321 nan 8.270 nan 0.000 0.381 50 E N 1.622 121.854 120.200 0.052 0.000 2.373 50 E HA 0.159 4.508 4.350 -0.000 0.000 0.267 50 E C -0.741 175.888 176.600 0.048 0.000 1.032 50 E CA 0.058 56.490 56.400 0.053 0.000 0.889 50 E CB 0.717 30.442 29.700 0.042 0.000 0.984 50 E HN 0.623 nan 8.360 nan 0.000 0.425 51 S N 2.266 118.002 115.700 0.060 0.000 2.552 51 S HA 0.032 4.502 4.470 -0.000 0.000 0.289 51 S C -0.371 174.259 174.600 0.049 0.000 1.304 51 S CA -0.169 58.071 58.200 0.067 0.000 1.063 51 S CB 0.437 63.697 63.200 0.100 0.000 0.848 51 S HN 0.527 nan 8.310 nan 0.000 0.499 52 T N 3.894 118.460 114.554 0.019 0.000 2.913 52 T HA 0.314 4.663 4.350 -0.000 0.000 0.297 52 T C 0.275 174.909 174.700 -0.109 0.000 1.029 52 T CA -0.078 61.998 62.100 -0.039 0.000 1.104 52 T CB 0.154 68.982 68.868 -0.068 0.000 0.964 52 T HN 0.400 nan 8.240 nan 0.000 0.532 53 I N 2.753 123.242 120.570 -0.136 0.000 2.354 53 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 53 I C 1.287 177.188 176.117 -0.360 0.000 1.007 53 I CA -0.115 61.053 61.300 -0.219 0.000 1.167 53 I CB 0.637 38.643 38.000 0.009 0.000 1.320 53 I HN 0.940 nan 8.210 nan 0.000 0.458 54 G N 5.312 113.580 108.800 -0.887 0.000 5.306 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.318 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.318 54 G C 0.089 174.820 174.900 -0.281 0.000 1.413 54 G CA 0.254 45.114 45.100 -0.400 0.000 0.981 54 G HN 1.233 nan 8.290 nan 0.000 0.788 55 A N -1.155 121.557 122.820 -0.179 0.000 2.586 55 A HA 0.990 5.310 4.320 -0.000 0.000 0.291 55 A C -0.423 177.143 177.584 -0.031 0.000 1.062 55 A CA 0.743 52.656 52.037 -0.206 0.000 0.666 55 A CB 0.496 19.162 19.000 -0.557 0.000 1.281 55 A HN 2.497 nan 8.150 nan 0.000 0.421 56 A N -0.090 122.714 122.820 -0.027 0.000 2.413 56 A HA 0.893 5.213 4.320 -0.000 0.000 0.307 56 A C -1.388 176.145 177.584 -0.085 0.000 1.087 56 A CA -0.436 51.584 52.037 -0.028 0.000 0.750 56 A CB 1.147 20.119 19.000 -0.046 0.000 1.296 56 A HN 1.884 nan 8.150 nan 0.000 0.423 57 F N 1.315 121.065 119.950 -0.333 0.000 2.529 57 F HA 0.763 5.290 4.527 -0.001 0.000 0.320 57 F C -1.581 174.026 175.800 -0.322 0.000 1.118 57 F CA -0.789 56.884 58.000 -0.544 0.000 0.915 57 F CB 1.439 39.937 39.000 -0.837 0.000 1.161 57 F HN 0.435 nan 8.300 nan 0.000 0.445 58 L N 3.419 123.982 121.223 -1.101 0.000 2.409 58 L HA 0.748 5.088 4.340 -0.000 0.000 0.255 58 L C -0.443 175.902 176.870 -0.875 0.000 1.027 58 L CA -0.661 53.731 54.840 -0.745 0.000 0.834 58 L CB 2.519 44.353 42.059 -0.375 0.000 1.426 58 L HN 0.683 nan 8.230 nan 0.000 0.411 59 T N -1.303 112.964 114.554 -0.478 0.000 2.906 59 T HA 0.873 5.223 4.350 -0.000 0.000 0.295 59 T C -0.953 173.636 174.700 -0.184 0.000 1.061 59 T CA -0.718 61.214 62.100 -0.280 0.000 1.000 59 T CB 2.275 71.060 68.868 -0.138 0.000 1.103 59 T HN 0.555 nan 8.240 nan 0.000 0.486 60 Q N 0.292 120.042 119.800 -0.083 0.000 2.391 60 Q HA 0.606 4.945 4.340 -0.000 0.000 0.279 60 Q C -1.742 174.292 176.000 0.056 0.000 1.028 60 Q CA -0.322 55.385 55.803 -0.161 0.000 0.836 60 Q CB 2.390 30.797 28.738 -0.551 0.000 1.414 60 Q HN 0.888 nan 8.270 nan 0.000 0.397 61 T N 2.374 116.922 114.554 -0.010 0.000 2.824 61 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 61 T C -0.738 174.000 174.700 0.064 0.000 0.993 61 T CA -0.280 61.862 62.100 0.070 0.000 0.967 61 T CB 1.086 69.962 68.868 0.013 0.000 0.960 61 T HN 0.642 nan 8.240 nan 0.000 0.441 62 V N -0.593 119.420 119.914 0.164 0.000 3.126 62 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 62 V C -0.466 175.701 176.094 0.122 0.000 1.138 62 V CA -1.166 61.230 62.300 0.159 0.000 1.034 62 V CB 1.634 33.651 31.823 0.323 0.000 1.075 62 V HN 1.012 nan 8.190 nan 0.000 0.442 63 C N 3.488 122.849 119.300 0.102 0.000 2.264 63 C HA 0.801 5.261 4.460 -0.000 0.000 0.324 63 C C -0.519 174.527 174.990 0.092 0.000 1.267 63 C CA -0.354 58.710 59.018 0.077 0.000 1.618 63 C CB -0.508 27.262 27.740 0.049 0.000 2.278 63 C HN 0.992 nan 8.230 nan 0.000 0.499 64 L N 8.086 129.363 121.223 0.090 0.000 2.353 64 L HA 0.510 4.850 4.340 -0.000 0.000 0.270 64 L C 0.356 177.264 176.870 0.064 0.000 1.003 64 L CA 0.814 55.708 54.840 0.090 0.000 0.862 64 L CB 0.032 42.157 42.059 0.111 0.000 1.221 64 L HN 0.981 nan 8.230 nan 0.000 0.430 65 D N 2.412 122.844 120.400 0.053 0.000 3.955 65 D HA -0.309 4.331 4.640 -0.000 0.000 0.142 65 D C 0.116 176.437 176.300 0.035 0.000 0.877 65 D CA 2.109 56.134 54.000 0.040 0.000 1.100 65 D CB -0.289 40.535 40.800 0.039 0.000 0.533 65 D HN 0.858 nan 8.370 nan 0.000 0.546 66 D N 0.295 120.714 120.400 0.032 0.000 2.491 66 D HA 0.297 4.936 4.640 -0.000 0.000 0.228 66 D C -0.444 175.873 176.300 0.027 0.000 1.183 66 D CA -0.089 53.926 54.000 0.026 0.000 0.827 66 D CB 0.327 41.140 40.800 0.021 0.000 0.989 66 D HN 0.102 nan 8.370 nan 0.000 0.494 67 T N -0.401 114.175 114.554 0.036 0.000 2.861 67 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 67 T C -0.475 174.247 174.700 0.037 0.000 1.003 67 T CA -0.618 61.503 62.100 0.035 0.000 0.977 67 T CB 1.893 70.791 68.868 0.050 0.000 0.996 67 T HN -0.113 nan 8.240 nan 0.000 0.448 68 T N 2.964 117.530 114.554 0.020 0.000 2.733 68 T HA 0.461 4.811 4.350 -0.000 0.000 0.294 68 T C -0.123 174.578 174.700 0.002 0.000 0.956 68 T CA -0.365 61.746 62.100 0.018 0.000 0.987 68 T CB 0.393 69.263 68.868 0.004 0.000 0.920 68 T HN 0.321 nan 8.240 nan 0.000 0.470 69 V N 5.060 124.984 119.914 0.017 0.000 2.384 69 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 69 V C 0.219 176.262 176.094 -0.085 0.000 1.020 69 V CA -0.881 61.389 62.300 -0.050 0.000 0.850 69 V CB 1.461 33.256 31.823 -0.047 0.000 0.987 69 V HN 0.691 nan 8.190 nan 0.000 0.436 70 K N 4.685 125.009 120.400 -0.127 0.000 2.213 70 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 70 K C -1.409 175.154 176.600 -0.062 0.000 1.002 70 K CA -0.452 55.813 56.287 -0.038 0.000 0.868 70 K CB 0.790 33.277 32.500 -0.021 0.000 1.093 70 K HN 0.443 nan 8.250 nan 0.000 0.454 71 F N 2.666 122.699 119.950 0.137 0.000 2.415 71 F HA 0.256 4.782 4.527 -0.001 0.000 0.348 71 F C 0.363 176.207 175.800 0.074 0.000 1.119 71 F CA -0.515 57.593 58.000 0.179 0.000 1.069 71 F CB 1.509 40.658 39.000 0.248 0.000 1.124 71 F HN 0.401 nan 8.300 nan 0.000 0.472 72 E N 4.852 125.223 120.200 0.285 0.000 2.081 72 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 72 E C -0.788 175.887 176.600 0.125 0.000 0.950 72 E CA -0.333 56.165 56.400 0.164 0.000 0.776 72 E CB 1.499 31.436 29.700 0.394 0.000 1.094 72 E HN 0.482 nan 8.360 nan 0.000 0.402 73 I N 2.778 123.182 120.570 -0.275 0.000 2.362 73 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 73 I C -0.668 175.285 176.117 -0.272 0.000 0.994 73 I CA -0.759 60.463 61.300 -0.130 0.000 1.158 73 I CB 0.858 38.800 38.000 -0.097 0.000 1.315 73 I HN 0.387 nan 8.210 nan 0.000 0.451 74 W N 5.204 126.563 121.300 0.099 0.000 2.291 74 W HA 0.250 4.909 4.660 -0.001 0.000 0.312 74 W C 0.045 176.542 176.519 -0.037 0.000 1.061 74 W CA -0.348 57.047 57.345 0.083 0.000 1.296 74 W CB 0.887 30.432 29.460 0.142 0.000 1.223 74 W HN 0.366 nan 8.180 nan 0.000 0.421 75 D N 3.551 123.996 120.400 0.075 0.000 2.456 75 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 75 D C 0.325 176.586 176.300 -0.065 0.000 1.126 75 D CA -0.161 53.839 54.000 -0.001 0.000 0.890 75 D CB 0.549 41.328 40.800 -0.035 0.000 1.025 75 D HN 0.237 nan 8.370 nan 0.000 0.511 76 T N 0.594 115.086 114.554 -0.102 0.000 2.904 76 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 76 T C 0.485 175.113 174.700 -0.121 0.000 1.018 76 T CA -0.948 61.036 62.100 -0.192 0.000 1.075 76 T CB 1.410 70.192 68.868 -0.143 0.000 0.986 76 T HN 0.371 nan 8.240 nan 0.000 0.523 77 A N 1.443 124.173 122.820 -0.150 0.000 2.409 77 A HA 0.580 4.899 4.320 -0.000 0.000 0.267 77 A C 1.457 179.103 177.584 0.103 0.000 1.127 77 A CA -0.280 51.693 52.037 -0.106 0.000 0.795 77 A CB -0.123 18.586 19.000 -0.485 0.000 1.061 77 A HN 1.174 nan 8.150 nan 0.000 0.502 78 G N 1.402 110.293 108.800 0.151 0.000 2.777 78 G HA2 0.088 4.048 3.960 -0.000 0.000 0.211 78 G HA3 0.088 4.048 3.960 -0.000 0.000 0.211 78 G C 0.639 175.731 174.900 0.319 0.000 1.149 78 G CA -0.054 45.185 45.100 0.231 0.000 0.785 78 G HN 0.795 nan 8.290 nan 0.000 0.536 79 Q N 0.061 120.080 119.800 0.365 0.000 2.349 79 Q HA 0.080 4.420 4.340 -0.000 0.000 0.287 79 Q C 1.298 177.450 176.000 0.252 0.000 1.044 79 Q CA -0.149 55.827 55.803 0.289 0.000 0.918 79 Q CB 0.931 29.835 28.738 0.278 0.000 1.242 79 Q HN 0.239 nan 8.270 nan 0.000 0.405 80 E N 2.671 122.955 120.200 0.141 0.000 2.171 80 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 80 E C 1.617 178.268 176.600 0.085 0.000 0.997 80 E CA 1.849 58.319 56.400 0.116 0.000 0.810 80 E CB 0.047 29.786 29.700 0.064 0.000 0.738 80 E HN 0.616 nan 8.360 nan 0.000 0.467 81 R N -0.888 119.569 120.500 -0.071 0.000 2.241 81 R HA -0.153 4.187 4.340 -0.000 0.000 0.224 81 R C 1.037 177.209 176.300 -0.214 0.000 1.101 81 R CA 1.517 57.493 56.100 -0.207 0.000 0.995 81 R CB -0.574 29.492 30.300 -0.390 0.000 0.870 81 R HN 0.314 nan 8.270 nan 0.000 0.463 82 Y N -0.672 119.746 120.300 0.196 0.000 2.458 82 Y HA 0.136 4.686 4.550 -0.000 0.000 0.256 82 Y C 1.992 178.087 175.900 0.325 0.000 1.159 82 Y CA -0.187 58.052 58.100 0.231 0.000 1.261 82 Y CB -0.088 38.511 38.460 0.232 0.000 1.119 82 Y HN 0.231 nan 8.280 nan 0.000 0.524 83 H N 0.369 119.627 119.070 0.313 0.000 2.353 83 H HA -0.215 4.341 4.556 -0.001 0.000 0.298 83 H C 2.331 177.808 175.328 0.248 0.000 1.103 83 H CA 1.431 57.674 56.048 0.324 0.000 1.293 83 H CB 0.290 30.142 29.762 0.150 0.000 1.372 83 H HN 0.384 nan 8.280 nan 0.000 0.501 84 S N 0.163 115.998 115.700 0.225 0.000 2.500 84 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 84 S C 1.907 176.540 174.600 0.056 0.000 0.989 84 S CA 0.854 59.093 58.200 0.065 0.000 0.951 84 S CB -0.343 62.865 63.200 0.013 0.000 0.759 84 S HN 0.439 nan 8.310 nan 0.000 0.523 85 L N 0.526 121.831 121.223 0.136 0.000 2.446 85 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 85 L C 2.948 179.713 176.870 -0.174 0.000 1.116 85 L CA 0.497 55.321 54.840 -0.027 0.000 0.844 85 L CB -0.737 41.407 42.059 0.141 0.000 0.970 85 L HN 0.397 nan 8.230 nan 0.000 0.457 86 A N 1.509 124.417 122.820 0.147 0.000 1.903 86 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 86 A C -0.076 177.248 177.584 -0.433 0.000 1.191 86 A CA 1.890 54.041 52.037 0.189 0.000 0.638 86 A CB -1.763 17.651 19.000 0.689 0.000 0.823 86 A HN 0.263 nan 8.150 nan 0.000 0.451 87 P HA -0.159 nan 4.420 nan 0.000 0.219 87 P C 1.522 178.374 177.300 -0.746 0.000 1.146 87 P CA 1.145 63.547 63.100 -1.163 0.000 0.808 87 P CB -0.142 31.220 31.700 -0.563 0.000 0.779 88 M N -2.471 116.727 119.600 -0.669 0.000 2.279 88 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 88 M C 1.721 177.590 176.300 -0.718 0.000 1.062 88 M CA 1.780 56.666 55.300 -0.690 0.000 1.099 88 M CB -1.472 30.624 32.600 -0.840 0.000 1.394 88 M HN 0.163 nan 8.290 nan 0.000 0.426 89 Y N -1.503 118.540 120.300 -0.428 0.000 2.436 89 Y HA -0.136 4.413 4.550 -0.001 0.000 0.288 89 Y C 2.212 177.996 175.900 -0.193 0.000 1.112 89 Y CA 0.319 58.145 58.100 -0.458 0.000 1.220 89 Y CB -0.392 37.912 38.460 -0.260 0.000 1.073 89 Y HN 0.283 nan 8.280 nan 0.000 0.552 90 Y N 0.176 120.501 120.300 0.042 0.000 2.510 90 Y HA 0.303 4.853 4.550 0.001 0.000 0.273 90 Y C 0.878 176.801 175.900 0.039 0.000 1.119 90 Y CA -1.205 56.932 58.100 0.062 0.000 1.286 90 Y CB -0.525 37.988 38.460 0.089 0.000 1.061 90 Y HN -0.228 nan 8.280 nan 0.000 0.542 91 R N 1.405 121.932 120.500 0.045 0.000 2.489 91 R HA 0.344 4.684 4.340 -0.000 0.000 0.287 91 R C 1.154 177.496 176.300 0.070 0.000 1.053 91 R CA 1.207 57.353 56.100 0.077 0.000 1.036 91 R CB -0.116 30.143 30.300 -0.068 0.000 0.966 91 R HN 0.770 nan 8.270 nan 0.000 0.432 92 G N 2.103 110.969 108.800 0.109 0.000 2.199 92 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 92 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 92 G C 0.078 175.071 174.900 0.155 0.000 0.982 92 G CA 0.070 45.235 45.100 0.108 0.000 0.632 92 G HN 0.929 nan 8.290 nan 0.000 0.529 93 A N -0.258 122.672 122.820 0.183 0.000 2.425 93 A HA 0.678 4.998 4.320 -0.000 0.000 0.249 93 A C 1.042 178.736 177.584 0.182 0.000 1.084 93 A CA 1.054 53.221 52.037 0.215 0.000 0.781 93 A CB 0.455 19.595 19.000 0.233 0.000 1.019 93 A HN 0.435 nan 8.150 nan 0.000 0.490 94 Q N 0.307 120.227 119.800 0.201 0.000 2.402 94 Q HA 0.405 4.745 4.340 -0.000 0.000 0.206 94 Q C 0.337 176.390 176.000 0.089 0.000 0.919 94 Q CA 1.083 56.978 55.803 0.154 0.000 0.923 94 Q CB 0.473 29.345 28.738 0.225 0.000 1.048 94 Q HN 0.897 nan 8.270 nan 0.000 0.515 95 A N -0.335 122.557 122.820 0.119 0.000 2.594 95 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 95 A C -1.662 175.974 177.584 0.087 0.000 1.071 95 A CA -0.364 51.717 52.037 0.073 0.000 0.685 95 A CB 1.442 20.482 19.000 0.067 0.000 1.285 95 A HN 0.072 nan 8.150 nan 0.000 0.405 96 A N 0.689 123.527 122.820 0.030 0.000 2.475 96 A HA 0.809 5.129 4.320 -0.000 0.000 0.301 96 A C -1.193 176.362 177.584 -0.048 0.000 1.059 96 A CA -0.379 51.666 52.037 0.012 0.000 0.710 96 A CB 0.980 19.983 19.000 0.005 0.000 1.288 96 A HN 0.830 nan 8.150 nan 0.000 0.408 97 I N 2.120 122.641 120.570 -0.081 0.000 2.382 97 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 97 I C -0.784 175.288 176.117 -0.076 0.000 1.002 97 I CA -0.839 60.386 61.300 -0.124 0.000 1.135 97 I CB 1.833 39.681 38.000 -0.253 0.000 1.288 97 I HN 0.311 nan 8.210 nan 0.000 0.448 98 V N 7.426 127.333 119.914 -0.011 0.000 2.432 98 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 98 V C 0.166 176.319 176.094 0.098 0.000 1.043 98 V CA -0.529 61.787 62.300 0.028 0.000 0.925 98 V CB 1.650 33.543 31.823 0.117 0.000 0.985 98 V HN 0.386 nan 8.190 nan 0.000 0.466 99 V N 6.304 126.261 119.914 0.072 0.000 2.513 99 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 99 V C -0.529 175.694 176.094 0.216 0.000 1.035 99 V CA -0.657 61.697 62.300 0.090 0.000 0.889 99 V CB 1.392 33.217 31.823 0.003 0.000 0.988 99 V HN 0.877 nan 8.190 nan 0.000 0.440 100 Y N 0.713 121.090 120.300 0.129 0.000 2.662 100 Y HA 0.844 5.394 4.550 -0.001 0.000 0.335 100 Y C -0.843 175.120 175.900 0.105 0.000 1.066 100 Y CA -1.514 56.673 58.100 0.146 0.000 1.116 100 Y CB 1.494 40.089 38.460 0.226 0.000 1.308 100 Y HN 0.515 nan 8.280 nan 0.000 0.502 101 D N 1.461 121.976 120.400 0.191 0.000 2.344 101 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 101 D C 0.722 177.106 176.300 0.140 0.000 1.064 101 D CA -0.737 53.297 54.000 0.058 0.000 0.829 101 D CB 1.293 42.148 40.800 0.092 0.000 1.129 101 D HN 0.790 nan 8.370 nan 0.000 0.506 102 I N 1.523 122.094 120.570 0.001 0.000 2.850 102 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 102 I C 1.275 177.447 176.117 0.092 0.000 1.257 102 I CA 1.386 62.746 61.300 0.100 0.000 1.465 102 I CB -0.445 37.579 38.000 0.039 0.000 1.091 102 I HN 0.346 nan 8.210 nan 0.000 0.467 103 T N -2.176 112.421 114.554 0.071 0.000 3.107 103 T HA 0.138 4.488 4.350 -0.000 0.000 0.249 103 T C 0.577 175.319 174.700 0.069 0.000 1.096 103 T CA -0.284 61.849 62.100 0.055 0.000 1.012 103 T CB -0.433 68.456 68.868 0.035 0.000 0.977 103 T HN 0.416 nan 8.240 nan 0.000 0.527 104 N N 1.200 119.965 118.700 0.107 0.000 2.577 104 N HA 0.178 4.918 4.740 -0.000 0.000 0.275 104 N C 0.355 175.947 175.510 0.137 0.000 1.091 104 N CA -0.422 52.692 53.050 0.107 0.000 0.843 104 N CB 2.009 40.562 38.487 0.110 0.000 1.295 104 N HN 0.357 nan 8.380 nan 0.000 0.530 105 E N 1.918 122.178 120.200 0.100 0.000 2.118 105 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 105 E C 0.890 177.560 176.600 0.117 0.000 0.992 105 E CA 0.998 57.468 56.400 0.116 0.000 0.804 105 E CB 0.279 30.026 29.700 0.078 0.000 0.741 105 E HN 0.579 nan 8.360 nan 0.000 0.458 106 E N 0.588 120.834 120.200 0.077 0.000 2.153 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 106 E C 2.067 178.707 176.600 0.067 0.000 0.988 106 E CA 1.444 57.872 56.400 0.046 0.000 0.811 106 E CB -0.125 29.596 29.700 0.036 0.000 0.746 106 E HN 0.328 nan 8.360 nan 0.000 0.466 107 S N -0.196 115.581 115.700 0.128 0.000 2.423 107 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 107 S C 1.974 176.702 174.600 0.212 0.000 1.014 107 S CA 0.785 59.093 58.200 0.180 0.000 0.965 107 S CB -0.652 62.685 63.200 0.228 0.000 0.785 107 S HN 0.315 nan 8.310 nan 0.000 0.495 108 F N 3.071 122.982 119.950 -0.065 0.000 2.146 108 F HA 0.251 4.777 4.527 -0.001 0.000 0.298 108 F C 2.479 178.087 175.800 -0.319 0.000 1.096 108 F CA 0.514 58.275 58.000 -0.399 0.000 1.275 108 F CB -1.075 37.566 39.000 -0.599 0.000 1.008 108 F HN 0.283 nan 8.300 nan 0.000 0.480 109 A N 0.473 123.127 122.820 -0.277 0.000 1.902 109 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 109 A C 2.251 179.682 177.584 -0.254 0.000 1.181 109 A CA 1.799 53.616 52.037 -0.366 0.000 0.623 109 A CB -0.775 18.104 19.000 -0.202 0.000 0.818 109 A HN 0.387 nan 8.150 nan 0.000 0.443 110 R N 0.229 120.661 120.500 -0.114 0.000 2.096 110 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 110 R C 2.106 178.408 176.300 0.004 0.000 1.127 110 R CA 1.863 57.920 56.100 -0.071 0.000 0.968 110 R CB -0.839 29.477 30.300 0.027 0.000 0.861 110 R HN 0.384 nan 8.270 nan 0.000 0.440 111 A N 0.824 123.690 122.820 0.076 0.000 1.933 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 111 A C 1.940 179.553 177.584 0.048 0.000 1.175 111 A CA 1.773 53.921 52.037 0.186 0.000 0.628 111 A CB -0.429 18.692 19.000 0.203 0.000 0.814 111 A HN 0.412 nan 8.150 nan 0.000 0.444 112 K N -0.243 120.017 120.400 -0.233 0.000 2.097 112 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 112 K C 1.514 178.070 176.600 -0.074 0.000 1.049 112 K CA 1.330 57.478 56.287 -0.232 0.000 0.933 112 K CB -0.234 31.933 32.500 -0.555 0.000 0.717 112 K HN 0.413 nan 8.250 nan 0.000 0.442 113 N N 0.042 118.665 118.700 -0.128 0.000 2.270 113 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 113 N C 1.458 176.909 175.510 -0.098 0.000 1.016 113 N CA 0.935 53.900 53.050 -0.142 0.000 0.870 113 N CB -0.151 38.199 38.487 -0.229 0.000 0.979 113 N HN 0.321 nan 8.380 nan 0.000 0.431 114 W N 1.041 122.321 121.300 -0.032 0.000 2.388 114 W HA -0.072 4.587 4.660 -0.002 0.000 0.294 114 W C 2.200 178.701 176.519 -0.030 0.000 1.212 114 W CA 0.280 57.614 57.345 -0.018 0.000 1.271 114 W CB -0.315 29.144 29.460 -0.002 0.000 1.126 114 W HN -0.189 nan 8.180 nan 0.000 0.535 115 V N 0.779 120.828 119.914 0.226 0.000 2.343 115 V HA -0.329 3.790 4.120 -0.000 0.000 0.247 115 V C 2.131 178.266 176.094 0.069 0.000 1.051 115 V CA 1.897 64.278 62.300 0.134 0.000 1.036 115 V CB -0.761 31.159 31.823 0.162 0.000 0.654 115 V HN 0.166 nan 8.190 nan 0.000 0.451 116 K N -0.213 120.219 120.400 0.053 0.000 2.057 116 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 116 K C 2.234 178.840 176.600 0.011 0.000 1.049 116 K CA 1.865 58.161 56.287 0.016 0.000 0.931 116 K CB -0.197 32.300 32.500 -0.005 0.000 0.714 116 K HN 0.583 nan 8.250 nan 0.000 0.440 117 E N 1.189 121.406 120.200 0.028 0.000 2.077 117 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 117 E C 1.981 178.547 176.600 -0.057 0.000 0.989 117 E CA 0.862 57.283 56.400 0.035 0.000 0.800 117 E CB 0.010 29.785 29.700 0.125 0.000 0.746 117 E HN 0.209 nan 8.360 nan 0.000 0.452 118 L N 0.417 121.580 121.223 -0.099 0.000 2.056 118 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 118 L C 2.695 179.506 176.870 -0.098 0.000 1.078 118 L CA 1.290 56.002 54.840 -0.214 0.000 0.749 118 L CB -0.363 41.605 42.059 -0.151 0.000 0.901 118 L HN 0.214 nan 8.230 nan 0.000 0.433 119 Q N -0.362 119.412 119.800 -0.043 0.000 2.224 119 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 119 Q C 2.198 178.191 176.000 -0.013 0.000 0.970 119 Q CA 1.145 56.933 55.803 -0.025 0.000 0.865 119 Q CB 0.057 28.784 28.738 -0.019 0.000 0.922 119 Q HN 0.495 nan 8.270 nan 0.000 0.445 120 R N -0.473 120.022 120.500 -0.008 0.000 2.206 120 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 120 R C 1.513 177.831 176.300 0.031 0.000 0.986 120 R CA 0.651 56.757 56.100 0.010 0.000 1.029 120 R CB 0.359 30.667 30.300 0.013 0.000 0.966 120 R HN 0.210 nan 8.270 nan 0.000 0.487 121 Q N -0.593 119.229 119.800 0.038 0.000 2.245 121 Q HA 0.315 4.655 4.340 -0.000 0.000 0.236 121 Q C 0.068 176.170 176.000 0.171 0.000 0.842 121 Q CA -0.189 55.685 55.803 0.119 0.000 0.945 121 Q CB 1.530 30.401 28.738 0.223 0.000 1.122 121 Q HN 0.134 nan 8.270 nan 0.000 0.506 122 A N 0.813 123.661 122.820 0.048 0.000 2.274 122 A HA 0.503 4.823 4.320 -0.000 0.000 0.297 122 A C 0.125 177.761 177.584 0.086 0.000 1.191 122 A CA -0.473 51.624 52.037 0.101 0.000 0.889 122 A CB 0.471 19.436 19.000 -0.058 0.000 1.294 122 A HN 0.095 nan 8.150 nan 0.000 0.506 123 S N 1.177 116.935 115.700 0.097 0.000 2.552 123 S HA 0.164 4.634 4.470 -0.000 0.000 0.289 123 S C -1.625 173.003 174.600 0.046 0.000 1.304 123 S CA -0.300 57.944 58.200 0.074 0.000 1.063 123 S CB 0.419 63.668 63.200 0.083 0.000 0.848 123 S HN 0.482 nan 8.310 nan 0.000 0.499 124 P HA -0.079 nan 4.420 nan 0.000 0.217 124 P C 0.102 177.413 177.300 0.018 0.000 1.148 124 P CA 1.165 64.280 63.100 0.024 0.000 0.828 124 P CB 0.018 31.733 31.700 0.024 0.000 0.783 125 N N -1.327 117.388 118.700 0.026 0.000 2.251 125 N HA 0.146 4.886 4.740 -0.000 0.000 0.217 125 N C 0.321 175.841 175.510 0.017 0.000 1.124 125 N CA -0.356 52.706 53.050 0.019 0.000 0.843 125 N CB 0.008 38.510 38.487 0.025 0.000 1.024 125 N HN 0.156 nan 8.380 nan 0.000 0.501 126 I N 1.472 122.055 120.570 0.022 0.000 2.710 126 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 126 I C -0.277 175.839 176.117 -0.001 0.000 1.181 126 I CA -0.073 61.240 61.300 0.022 0.000 1.430 126 I CB 0.664 38.682 38.000 0.029 0.000 1.367 126 I HN -0.198 nan 8.210 nan 0.000 0.577 127 V N 8.967 128.875 119.914 -0.010 0.000 2.385 127 V HA 0.276 4.396 4.120 -0.000 0.000 0.269 127 V C 0.284 176.365 176.094 -0.021 0.000 1.043 127 V CA -0.243 62.041 62.300 -0.027 0.000 0.906 127 V CB 0.876 32.668 31.823 -0.052 0.000 0.995 127 V HN 0.435 nan 8.190 nan 0.000 0.467 128 I N 4.770 125.327 120.570 -0.021 0.000 2.354 128 I HA 0.696 4.865 4.170 -0.000 0.000 0.292 128 I C 0.396 176.505 176.117 -0.012 0.000 0.989 128 I CA -0.290 61.001 61.300 -0.015 0.000 1.188 128 I CB 1.645 39.641 38.000 -0.006 0.000 1.342 128 I HN 0.637 nan 8.210 nan 0.000 0.457 129 A N 6.614 129.420 122.820 -0.023 0.000 2.337 129 A HA 0.854 5.173 4.320 -0.000 0.000 0.331 129 A C -1.206 176.405 177.584 0.045 0.000 1.137 129 A CA -0.535 51.493 52.037 -0.016 0.000 0.807 129 A CB 1.602 20.537 19.000 -0.109 0.000 1.250 129 A HN 0.616 nan 8.150 nan 0.000 0.468 130 L N 1.511 122.818 121.223 0.141 0.000 2.349 130 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 130 L C -0.054 176.986 176.870 0.283 0.000 0.996 130 L CA 0.088 55.100 54.840 0.287 0.000 0.825 130 L CB 1.909 44.235 42.059 0.445 0.000 1.243 130 L HN 0.620 nan 8.230 nan 0.000 0.412 131 S N 3.473 119.262 115.700 0.148 0.000 2.438 131 S HA 0.723 5.193 4.470 -0.000 0.000 0.316 131 S C 0.148 174.625 174.600 -0.205 0.000 1.084 131 S CA -0.216 57.958 58.200 -0.043 0.000 1.107 131 S CB 0.797 63.919 63.200 -0.129 0.000 0.981 131 S HN 0.945 nan 8.310 nan 0.000 0.466 132 G N 4.344 112.965 108.800 -0.298 0.000 2.663 132 G HA2 0.250 4.209 3.960 -0.000 0.000 0.320 132 G HA3 0.250 4.209 3.960 -0.000 0.000 0.320 132 G C -0.051 174.576 174.900 -0.455 0.000 0.937 132 G CA -0.591 44.017 45.100 -0.820 0.000 1.332 132 G HN 0.703 nan 8.290 nan 0.000 0.461 133 N N 1.169 119.617 118.700 -0.420 0.000 2.434 133 N HA 0.259 4.999 4.740 -0.000 0.000 0.266 133 N C 0.738 176.157 175.510 -0.152 0.000 1.223 133 N CA -0.396 52.526 53.050 -0.215 0.000 0.972 133 N CB 0.432 38.835 38.487 -0.140 0.000 1.207 133 N HN 0.466 nan 8.380 nan 0.000 0.525 134 K N -0.749 119.587 120.400 -0.107 0.000 3.167 134 K HA -0.194 4.126 4.320 -0.000 0.000 0.272 134 K C 0.243 176.794 176.600 -0.083 0.000 1.137 134 K CA 0.573 56.810 56.287 -0.082 0.000 0.800 134 K CB -2.040 30.435 32.500 -0.042 0.000 1.253 134 K HN 0.529 nan 8.250 nan 0.000 0.497 135 A N 1.479 124.239 122.820 -0.099 0.000 2.125 135 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 135 A C 1.866 179.403 177.584 -0.078 0.000 1.156 135 A CA 1.673 53.662 52.037 -0.079 0.000 0.671 135 A CB -0.254 18.693 19.000 -0.089 0.000 0.794 135 A HN 0.621 nan 8.150 nan 0.000 0.459 136 D N 0.041 120.384 120.400 -0.095 0.000 2.350 136 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 136 D C 0.961 177.221 176.300 -0.066 0.000 0.968 136 D CA 0.575 54.520 54.000 -0.092 0.000 0.894 136 D CB -0.263 40.462 40.800 -0.125 0.000 0.909 136 D HN 0.501 nan 8.370 nan 0.000 0.520 137 L N 0.727 121.918 121.223 -0.053 0.000 2.978 137 L HA 0.349 4.689 4.340 -0.000 0.000 0.239 137 L C 1.982 178.839 176.870 -0.022 0.000 1.293 137 L CA -0.376 54.444 54.840 -0.033 0.000 1.085 137 L CB 0.314 42.359 42.059 -0.023 0.000 1.432 137 L HN -0.058 nan 8.230 nan 0.000 0.512 138 A N 1.144 123.948 122.820 -0.027 0.000 2.125 138 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 138 A C 2.086 179.664 177.584 -0.011 0.000 1.156 138 A CA 1.605 53.632 52.037 -0.017 0.000 0.671 138 A CB -0.490 18.493 19.000 -0.028 0.000 0.794 138 A HN 0.732 nan 8.150 nan 0.000 0.459 139 N N -0.434 118.257 118.700 -0.014 0.000 2.550 139 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 139 N C 0.648 176.157 175.510 -0.002 0.000 1.110 139 N CA 0.978 54.023 53.050 -0.009 0.000 0.912 139 N CB -0.120 38.361 38.487 -0.011 0.000 0.968 139 N HN 0.495 nan 8.380 nan 0.000 0.448 140 K N 0.460 120.860 120.400 0.000 0.000 2.564 140 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 140 K C -0.088 176.521 176.600 0.013 0.000 1.053 140 K CA -0.509 55.782 56.287 0.007 0.000 1.072 140 K CB 1.000 33.505 32.500 0.007 0.000 0.822 140 K HN 0.087 nan 8.250 nan 0.000 0.497 141 R N 0.764 121.272 120.500 0.013 0.000 2.583 141 R HA -0.020 4.320 4.340 -0.000 0.000 0.274 141 R C 0.365 176.678 176.300 0.022 0.000 0.998 141 R CA 0.655 56.769 56.100 0.022 0.000 1.081 141 R CB 0.554 30.868 30.300 0.024 0.000 0.940 141 R HN 0.247 nan 8.270 nan 0.000 0.413 142 A N 4.309 127.145 122.820 0.025 0.000 2.340 142 A HA 0.217 4.537 4.320 -0.000 0.000 0.213 142 A C -0.505 177.071 177.584 -0.013 0.000 1.299 142 A CA -0.177 51.870 52.037 0.017 0.000 0.994 142 A CB 0.821 19.840 19.000 0.032 0.000 1.132 142 A HN 0.390 nan 8.150 nan 0.000 0.519 143 V N 1.788 121.681 119.914 -0.035 0.000 2.350 143 V HA 0.238 4.358 4.120 -0.000 0.000 0.285 143 V C -0.814 175.221 176.094 -0.099 0.000 1.014 143 V CA -0.825 61.370 62.300 -0.176 0.000 0.831 143 V CB 1.117 32.704 31.823 -0.392 0.000 1.000 143 V HN 0.481 nan 8.190 nan 0.000 0.433 144 D N 2.569 122.917 120.400 -0.087 0.000 2.458 144 D HA -0.008 4.632 4.640 -0.000 0.000 0.243 144 D C 0.862 177.183 176.300 0.036 0.000 1.146 144 D CA 0.140 54.144 54.000 0.006 0.000 0.877 144 D CB 0.583 41.385 40.800 0.003 0.000 1.176 144 D HN 0.416 nan 8.370 nan 0.000 0.461 145 F N 3.223 123.186 119.950 0.021 0.000 2.069 145 F HA -0.220 4.306 4.527 -0.000 0.000 0.298 145 F C 2.152 178.007 175.800 0.091 0.000 1.113 145 F CA 1.625 59.695 58.000 0.116 0.000 1.214 145 F CB -0.194 38.884 39.000 0.130 0.000 0.978 145 F HN 0.473 nan 8.300 nan 0.000 0.474 146 Q N 0.848 120.757 119.800 0.183 0.000 2.170 146 Q HA -0.195 4.144 4.340 -0.000 0.000 0.203 146 Q C 1.994 177.952 176.000 -0.071 0.000 0.976 146 Q CA 2.059 57.895 55.803 0.055 0.000 0.858 146 Q CB -0.389 28.430 28.738 0.135 0.000 0.907 146 Q HN 0.615 nan 8.270 nan 0.000 0.433 147 E N -0.740 119.424 120.200 -0.061 0.000 2.077 147 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 147 E C 1.818 178.357 176.600 -0.102 0.000 0.989 147 E CA 1.006 57.373 56.400 -0.054 0.000 0.800 147 E CB -0.198 29.483 29.700 -0.032 0.000 0.746 147 E HN 0.481 nan 8.360 nan 0.000 0.452 148 A N 0.929 123.566 122.820 -0.305 0.000 1.930 148 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 148 A C 2.117 179.262 177.584 -0.732 0.000 1.175 148 A CA 1.598 53.337 52.037 -0.496 0.000 0.627 148 A CB -0.426 18.083 19.000 -0.819 0.000 0.815 148 A HN 0.131 nan 8.150 nan 0.000 0.443 149 Q N 0.115 119.460 119.800 -0.759 0.000 2.084 149 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 149 Q C 2.253 178.118 176.000 -0.225 0.000 0.978 149 Q CA 2.251 57.765 55.803 -0.482 0.000 0.844 149 Q CB -0.529 28.028 28.738 -0.301 0.000 0.898 149 Q HN 0.553 nan 8.270 nan 0.000 0.426 150 S N -1.163 114.451 115.700 -0.144 0.000 2.368 150 S HA -0.195 4.274 4.470 -0.000 0.000 0.225 150 S C 1.815 176.373 174.600 -0.071 0.000 1.030 150 S CA 1.196 59.354 58.200 -0.070 0.000 0.999 150 S CB -0.677 62.508 63.200 -0.026 0.000 0.844 150 S HN 0.664 nan 8.310 nan 0.000 0.459 151 Y N 2.146 122.364 120.300 -0.137 0.000 2.128 151 Y HA -0.074 4.479 4.550 0.003 0.000 0.284 151 Y C 2.357 178.181 175.900 -0.127 0.000 1.154 151 Y CA 1.451 59.480 58.100 -0.119 0.000 1.149 151 Y CB -1.057 37.345 38.460 -0.097 0.000 0.976 151 Y HN 0.291 nan 8.280 nan 0.000 0.505 152 A N 0.262 122.878 122.820 -0.340 0.000 1.902 152 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 152 A C 1.958 179.395 177.584 -0.245 0.000 1.181 152 A CA 1.959 53.802 52.037 -0.324 0.000 0.623 152 A CB -0.914 18.007 19.000 -0.132 0.000 0.818 152 A HN 0.555 nan 8.150 nan 0.000 0.443 153 D N 0.382 120.682 120.400 -0.167 0.000 2.104 153 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 153 D C 1.242 177.460 176.300 -0.136 0.000 0.994 153 D CA 1.490 55.424 54.000 -0.109 0.000 0.830 153 D CB -0.467 40.292 40.800 -0.068 0.000 0.959 153 D HN 0.377 nan 8.370 nan 0.000 0.452 154 D N 0.066 120.361 120.400 -0.173 0.000 2.264 154 D HA -0.059 4.580 4.640 -0.000 0.000 0.208 154 D C 1.001 177.181 176.300 -0.200 0.000 0.966 154 D CA 0.608 54.512 54.000 -0.161 0.000 0.864 154 D CB -0.152 40.564 40.800 -0.140 0.000 0.933 154 D HN 0.235 nan 8.370 nan 0.000 0.499 155 N N -0.126 118.391 118.700 -0.305 0.000 2.204 155 N HA 0.018 4.758 4.740 -0.000 0.000 0.219 155 N C -0.559 174.834 175.510 -0.195 0.000 1.151 155 N CA 0.048 52.925 53.050 -0.288 0.000 0.867 155 N CB 0.854 39.044 38.487 -0.495 0.000 1.043 155 N HN -0.213 nan 8.380 nan 0.000 0.516 156 S N 0.801 116.410 115.700 -0.151 0.000 3.711 156 S HA -0.153 4.317 4.470 -0.000 0.000 0.374 156 S C -0.165 174.387 174.600 -0.079 0.000 0.969 156 S CA 0.470 58.614 58.200 -0.094 0.000 1.198 156 S CB -1.567 61.592 63.200 -0.070 0.000 0.903 156 S HN 0.331 nan 8.310 nan 0.000 0.493 157 L N 0.990 122.162 121.223 -0.086 0.000 2.346 157 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 157 L C 0.333 177.214 176.870 0.019 0.000 1.007 157 L CA -0.862 53.957 54.840 -0.035 0.000 0.818 157 L CB 1.290 43.327 42.059 -0.035 0.000 1.284 157 L HN 0.260 nan 8.230 nan 0.000 0.424 158 L N 3.516 124.758 121.223 0.031 0.000 2.342 158 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 158 L C -1.163 175.775 176.870 0.113 0.000 1.095 158 L CA 0.067 54.934 54.840 0.044 0.000 0.843 158 L CB 0.428 42.481 42.059 -0.010 0.000 1.201 158 L HN 0.479 nan 8.230 nan 0.000 0.445 159 F N 7.156 127.091 119.950 -0.025 0.000 2.420 159 F HA 0.646 5.172 4.527 -0.002 0.000 0.342 159 F C -0.613 175.184 175.800 -0.004 0.000 1.113 159 F CA -0.825 57.170 58.000 -0.008 0.000 1.059 159 F CB 1.328 40.316 39.000 -0.021 0.000 1.128 159 F HN 0.485 nan 8.300 nan 0.000 0.475 160 M N 4.607 123.769 119.600 -0.731 0.000 2.421 160 M HA 0.265 4.745 4.480 -0.000 0.000 0.287 160 M C -1.096 174.723 176.300 -0.802 0.000 1.183 160 M CA -0.677 54.181 55.300 -0.737 0.000 0.916 160 M CB 2.797 35.203 32.600 -0.322 0.000 1.701 160 M HN 0.517 nan 8.290 nan 0.000 0.470 161 E N 1.680 121.545 120.200 -0.557 0.000 2.301 161 E HA 0.493 4.843 4.350 -0.000 0.000 0.275 161 E C -0.547 175.924 176.600 -0.214 0.000 1.030 161 E CA -0.122 56.105 56.400 -0.287 0.000 0.852 161 E CB 1.658 31.330 29.700 -0.047 0.000 1.060 161 E HN 0.669 nan 8.360 nan 0.000 0.401 162 T N -1.131 113.310 114.554 -0.189 0.000 2.901 162 T HA 0.525 4.875 4.350 -0.000 0.000 0.293 162 T C -0.536 174.083 174.700 -0.136 0.000 1.084 162 T CA -0.934 61.075 62.100 -0.152 0.000 1.008 162 T CB 1.805 70.585 68.868 -0.147 0.000 1.170 162 T HN 0.216 nan 8.240 nan 0.000 0.509 163 S N -0.372 115.251 115.700 -0.128 0.000 2.775 163 S HA 0.587 5.057 4.470 -0.000 0.000 0.277 163 S C 1.058 175.556 174.600 -0.170 0.000 1.156 163 S CA -0.154 57.953 58.200 -0.156 0.000 1.081 163 S CB 0.529 63.624 63.200 -0.174 0.000 1.054 163 S HN 1.130 nan 8.310 nan 0.000 0.482 164 A N 4.802 127.534 122.820 -0.148 0.000 2.015 164 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 164 A C 1.973 179.306 177.584 -0.418 0.000 1.163 164 A CA 1.588 53.565 52.037 -0.100 0.000 0.646 164 A CB -0.391 18.672 19.000 0.104 0.000 0.806 164 A HN 0.805 nan 8.150 nan 0.000 0.448 165 K N -0.339 119.544 120.400 -0.862 0.000 2.057 165 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 165 K C 1.981 178.182 176.600 -0.664 0.000 1.050 165 K CA 1.946 57.325 56.287 -1.513 0.000 0.935 165 K CB -0.196 31.595 32.500 -1.182 0.000 0.715 165 K HN 0.587 nan 8.250 nan 0.000 0.439 166 T N -3.001 111.325 114.554 -0.380 0.000 3.037 166 T HA 0.062 4.411 4.350 -0.000 0.000 0.251 166 T C 0.979 175.592 174.700 -0.144 0.000 1.079 166 T CA 0.783 62.754 62.100 -0.216 0.000 1.067 166 T CB 0.073 68.844 68.868 -0.163 0.000 0.948 166 T HN 0.395 nan 8.240 nan 0.000 0.496 167 S N -0.226 115.390 115.700 -0.139 0.000 2.541 167 S HA -0.217 4.253 4.470 -0.000 0.000 0.262 167 S C 0.193 174.756 174.600 -0.062 0.000 1.321 167 S CA 0.479 58.634 58.200 -0.074 0.000 1.243 167 S CB -2.715 60.458 63.200 -0.045 0.000 1.531 167 S HN 0.775 nan 8.310 nan 0.000 0.656 168 M N 2.626 122.174 119.600 -0.088 0.000 2.338 168 M HA 0.139 4.619 4.480 -0.000 0.000 0.360 168 M C 0.617 176.871 176.300 -0.077 0.000 1.547 168 M CA 1.487 56.738 55.300 -0.081 0.000 1.001 168 M CB -0.375 32.166 32.600 -0.098 0.000 2.008 168 M HN 0.428 nan 8.290 nan 0.000 0.464 169 N N 1.961 120.624 118.700 -0.062 0.000 2.732 169 N HA -0.191 4.548 4.740 -0.000 0.000 0.250 169 N C 0.497 175.977 175.510 -0.049 0.000 1.097 169 N CA 0.992 54.002 53.050 -0.065 0.000 0.812 169 N CB -1.526 36.898 38.487 -0.106 0.000 1.148 169 N HN 0.558 nan 8.380 nan 0.000 0.572 170 V N 0.580 120.489 119.914 -0.008 0.000 2.255 170 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 170 V C 2.028 178.202 176.094 0.133 0.000 1.038 170 V CA 1.943 64.278 62.300 0.059 0.000 1.008 170 V CB -0.229 31.645 31.823 0.085 0.000 0.645 170 V HN 0.352 nan 8.190 nan 0.000 0.449 171 N N 0.088 118.874 118.700 0.143 0.000 2.244 171 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 171 N C 1.802 177.373 175.510 0.101 0.000 1.016 171 N CA 1.176 54.347 53.050 0.202 0.000 0.866 171 N CB -0.284 38.317 38.487 0.191 0.000 0.980 171 N HN 0.523 nan 8.380 nan 0.000 0.430 172 E N 0.998 121.222 120.200 0.040 0.000 2.085 172 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 172 E C 1.951 178.521 176.600 -0.049 0.000 0.994 172 E CA 0.428 56.829 56.400 0.002 0.000 0.801 172 E CB -0.192 29.495 29.700 -0.022 0.000 0.743 172 E HN 0.357 nan 8.360 nan 0.000 0.453 173 I N -0.506 119.994 120.570 -0.117 0.000 2.315 173 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 173 I C 1.371 177.295 176.117 -0.322 0.000 1.117 173 I CA 0.972 62.133 61.300 -0.233 0.000 1.404 173 I CB 0.066 37.873 38.000 -0.322 0.000 1.071 173 I HN 0.060 nan 8.210 nan 0.000 0.419 174 F N 0.026 119.723 119.950 -0.421 0.000 2.146 174 F HA -0.226 4.301 4.527 0.000 0.000 0.298 174 F C 2.411 178.079 175.800 -0.221 0.000 1.096 174 F CA 1.207 58.834 58.000 -0.622 0.000 1.275 174 F CB -0.428 37.636 39.000 -1.559 0.000 1.008 174 F HN 0.033 nan 8.300 nan 0.000 0.480 175 M N -0.349 119.304 119.600 0.088 0.000 2.175 175 M HA -0.077 4.402 4.480 -0.000 0.000 0.264 175 M C 2.517 178.881 176.300 0.107 0.000 1.063 175 M CA 1.441 56.844 55.300 0.172 0.000 1.119 175 M CB -1.709 30.979 32.600 0.147 0.000 1.377 175 M HN 0.178 nan 8.290 nan 0.000 0.415 176 A N 0.488 123.326 122.820 0.029 0.000 1.933 176 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 176 A C 2.262 179.846 177.584 0.000 0.000 1.175 176 A CA 1.243 53.283 52.037 0.004 0.000 0.628 176 A CB -0.769 18.212 19.000 -0.031 0.000 0.814 176 A HN 0.437 nan 8.150 nan 0.000 0.444 177 I N -0.352 120.214 120.570 -0.008 0.000 2.202 177 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 177 I C 3.001 179.136 176.117 0.029 0.000 1.091 177 I CA 0.999 62.295 61.300 -0.005 0.000 1.368 177 I CB -0.373 37.615 38.000 -0.019 0.000 1.058 177 I HN 0.350 nan 8.210 nan 0.000 0.410 178 A N 0.679 123.604 122.820 0.175 0.000 1.917 178 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 178 A C 2.360 179.944 177.584 -0.001 0.000 1.182 178 A CA 2.169 54.274 52.037 0.114 0.000 0.633 178 A CB -0.621 18.575 19.000 0.327 0.000 0.819 178 A HN 0.373 nan 8.150 nan 0.000 0.448 179 K N -0.752 119.669 120.400 0.036 0.000 2.147 179 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 179 K C 1.450 178.035 176.600 -0.024 0.000 1.049 179 K CA 1.314 57.610 56.287 0.016 0.000 0.936 179 K CB -0.001 32.516 32.500 0.028 0.000 0.722 179 K HN 0.193 nan 8.250 nan 0.000 0.446 180 K N 0.390 120.760 120.400 -0.051 0.000 2.400 180 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 180 K C 0.812 177.336 176.600 -0.127 0.000 1.033 180 K CA 0.229 56.475 56.287 -0.068 0.000 1.021 180 K CB 0.089 32.556 32.500 -0.056 0.000 0.808 180 K HN 0.172 nan 8.250 nan 0.000 0.505 181 L N 0.000 121.077 121.223 -0.243 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 181 L CA 0.000 54.568 54.840 -0.453 0.000 0.813 181 L CB 0.000 41.354 42.059 -1.174 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502