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 2j8r_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASIRDAGVAD LPGILAIYND AVGNTTAIWN ETPVDLANRQ AWFDARARQG DATA SEQUENCE YPILVASDAA GEVLGYASYG DWRPFEGFRG TVEHSVYVRD DQRGKGLGVQ DATA SEQUENCE LLQALIERAR AQGLHVMVAA IESGNAASIG LHRRLGFEIS GQMPQVGQKF DATA SEQUENCE GRWLDLTFMQ LNLDPTRSAP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.602 177.584 0.030 0.000 1.274 3 A CA 0.000 52.055 52.037 0.031 0.000 0.836 3 A CB 0.000 19.022 19.000 0.037 0.000 0.831 4 S N 0.517 116.237 115.700 0.034 0.000 2.532 4 S HA 0.764 5.235 4.470 0.001 0.000 0.301 4 S C -0.650 173.975 174.600 0.042 0.000 1.083 4 S CA -0.597 57.623 58.200 0.033 0.000 1.025 4 S CB 0.497 63.716 63.200 0.030 0.000 1.056 4 S HN 0.601 nan 8.310 nan 0.000 0.494 5 I N 4.951 125.545 120.570 0.041 0.000 2.354 5 I HA 0.537 4.708 4.170 0.001 0.000 0.292 5 I C 0.310 176.456 176.117 0.048 0.000 0.989 5 I CA -0.418 60.911 61.300 0.050 0.000 1.188 5 I CB 1.077 39.104 38.000 0.045 0.000 1.342 5 I HN 0.797 nan 8.210 nan 0.000 0.457 6 R N 3.443 123.977 120.500 0.057 0.000 2.781 6 R HA 0.536 4.877 4.340 0.001 0.000 0.269 6 R C -1.296 175.040 176.300 0.060 0.000 1.025 6 R CA -0.940 55.191 56.100 0.051 0.000 0.914 6 R CB 1.548 31.877 30.300 0.047 0.000 1.236 6 R HN 0.336 nan 8.270 nan 0.000 0.465 7 D N 0.579 121.008 120.400 0.048 0.000 2.414 7 D HA 0.210 4.851 4.640 0.001 0.000 0.242 7 D C -0.036 176.315 176.300 0.085 0.000 1.129 7 D CA 0.336 54.365 54.000 0.047 0.000 0.885 7 D CB 1.432 42.243 40.800 0.020 0.000 1.198 7 D HN 0.594 nan 8.370 nan 0.000 0.437 8 A N 1.617 124.508 122.820 0.119 0.000 2.386 8 A HA 0.558 4.879 4.320 0.001 0.000 0.248 8 A C 0.508 178.262 177.584 0.283 0.000 1.082 8 A CA -0.048 52.100 52.037 0.185 0.000 0.789 8 A CB 0.862 19.998 19.000 0.226 0.000 1.025 8 A HN 0.571 nan 8.150 nan 0.000 0.490 9 G N -0.981 107.908 108.800 0.148 0.000 2.714 9 G HA2 0.458 4.419 3.960 0.001 0.000 0.292 9 G HA3 0.458 4.419 3.960 0.001 0.000 0.292 9 G C 0.592 175.321 174.900 -0.284 0.000 1.308 9 G CA -0.059 45.072 45.100 0.052 0.000 0.964 9 G HN 0.654 nan 8.290 nan 0.000 0.484 10 V N 0.981 120.612 119.914 -0.471 0.000 2.380 10 V HA -0.220 3.901 4.120 0.001 0.000 0.251 10 V C 3.184 179.112 176.094 -0.278 0.000 1.063 10 V CA 2.705 64.677 62.300 -0.547 0.000 1.055 10 V CB -0.797 30.795 31.823 -0.386 0.000 0.657 10 V HN 0.846 nan 8.190 nan 0.000 0.455 11 A N -0.672 122.050 122.820 -0.162 0.000 2.125 11 A HA -0.201 4.120 4.320 0.001 0.000 0.219 11 A C 1.865 179.405 177.584 -0.074 0.000 1.156 11 A CA 1.647 53.627 52.037 -0.094 0.000 0.671 11 A CB -0.393 18.574 19.000 -0.055 0.000 0.794 11 A HN 0.583 nan 8.150 nan 0.000 0.459 12 D N -0.276 120.076 120.400 -0.080 0.000 2.348 12 D HA 0.047 4.688 4.640 0.001 0.000 0.211 12 D C 1.793 178.063 176.300 -0.051 0.000 0.998 12 D CA 0.254 54.233 54.000 -0.036 0.000 0.873 12 D CB -0.018 40.787 40.800 0.009 0.000 0.925 12 D HN 0.456 nan 8.370 nan 0.000 0.524 13 L N 0.974 122.137 121.223 -0.101 0.000 2.042 13 L HA -0.139 4.202 4.340 0.001 0.000 0.210 13 L C -0.418 176.413 176.870 -0.066 0.000 1.076 13 L CA 1.411 56.199 54.840 -0.086 0.000 0.749 13 L CB -1.614 40.369 42.059 -0.127 0.000 0.893 13 L HN 0.007 nan 8.230 nan 0.000 0.432 14 P HA -0.126 nan 4.420 nan 0.000 0.217 14 P C 1.589 178.878 177.300 -0.019 0.000 1.150 14 P CA 1.659 64.738 63.100 -0.035 0.000 0.832 14 P CB -0.133 31.550 31.700 -0.029 0.000 0.787 15 G N -0.431 108.362 108.800 -0.011 0.000 2.402 15 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 15 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 15 G C 1.523 176.436 174.900 0.020 0.000 1.162 15 G CA 0.410 45.520 45.100 0.016 0.000 0.777 15 G HN 0.220 nan 8.290 nan 0.000 0.539 16 I N 0.090 120.637 120.570 -0.039 0.000 2.252 16 I HA -0.108 4.062 4.170 0.001 0.000 0.245 16 I C 2.563 178.604 176.117 -0.125 0.000 1.102 16 I CA 0.481 61.681 61.300 -0.166 0.000 1.385 16 I CB -0.137 37.629 38.000 -0.391 0.000 1.064 16 I HN 0.172 nan 8.210 nan 0.000 0.414 17 L N 1.254 122.421 121.223 -0.093 0.000 2.042 17 L HA -0.180 4.160 4.340 0.001 0.000 0.210 17 L C 2.561 179.450 176.870 0.031 0.000 1.076 17 L CA 2.210 57.022 54.840 -0.047 0.000 0.749 17 L CB -0.767 41.265 42.059 -0.044 0.000 0.893 17 L HN 0.186 nan 8.230 nan 0.000 0.432 18 A N -0.275 122.561 122.820 0.027 0.000 1.902 18 A HA -0.186 4.135 4.320 0.001 0.000 0.217 18 A C 2.279 179.897 177.584 0.057 0.000 1.181 18 A CA 2.148 54.209 52.037 0.039 0.000 0.623 18 A CB -0.899 18.122 19.000 0.034 0.000 0.818 18 A HN 0.525 nan 8.150 nan 0.000 0.443 19 I N -2.137 118.488 120.570 0.092 0.000 2.179 19 I HA -0.262 3.909 4.170 0.001 0.000 0.242 19 I C 2.473 178.622 176.117 0.054 0.000 1.088 19 I CA 1.802 63.174 61.300 0.120 0.000 1.357 19 I CB -0.447 37.698 38.000 0.242 0.000 1.051 19 I HN 0.534 nan 8.210 nan 0.000 0.409 20 Y N 2.283 122.533 120.300 -0.085 0.000 2.097 20 Y HA -0.308 4.243 4.550 0.002 0.000 0.282 20 Y C 2.434 178.251 175.900 -0.138 0.000 1.152 20 Y CA 1.878 59.830 58.100 -0.247 0.000 1.136 20 Y CB -0.386 37.898 38.460 -0.293 0.000 0.975 20 Y HN 0.169 nan 8.280 nan 0.000 0.498 21 N N 0.501 119.183 118.700 -0.030 0.000 2.223 21 N HA -0.159 4.582 4.740 0.001 0.000 0.185 21 N C 1.267 176.725 175.510 -0.086 0.000 1.016 21 N CA 1.537 54.545 53.050 -0.071 0.000 0.863 21 N CB -0.446 38.059 38.487 0.031 0.000 0.983 21 N HN 0.475 nan 8.380 nan 0.000 0.429 22 D N 0.361 120.734 120.400 -0.046 0.000 2.183 22 D HA 0.027 4.668 4.640 0.001 0.000 0.203 22 D C 1.759 178.049 176.300 -0.017 0.000 0.969 22 D CA 0.759 54.752 54.000 -0.012 0.000 0.842 22 D CB -0.169 40.643 40.800 0.020 0.000 0.957 22 D HN 0.210 nan 8.370 nan 0.000 0.484 23 A N 0.345 123.127 122.820 -0.063 0.000 1.930 23 A HA -0.094 4.227 4.320 0.001 0.000 0.217 23 A C 2.444 179.994 177.584 -0.057 0.000 1.175 23 A CA 0.871 52.901 52.037 -0.012 0.000 0.627 23 A CB -0.603 18.424 19.000 0.046 0.000 0.815 23 A HN 0.128 nan 8.150 nan 0.000 0.443 24 V N -0.234 119.548 119.914 -0.219 0.000 2.343 24 V HA -0.184 3.937 4.120 0.001 0.000 0.247 24 V C 2.702 178.764 176.094 -0.054 0.000 1.051 24 V CA 2.113 64.295 62.300 -0.197 0.000 1.036 24 V CB -1.152 30.498 31.823 -0.288 0.000 0.654 24 V HN 0.611 nan 8.190 nan 0.000 0.451 25 G N -0.771 108.026 108.800 -0.005 0.000 2.494 25 G HA2 -0.119 3.842 3.960 0.001 0.000 0.216 25 G HA3 -0.119 3.842 3.960 0.001 0.000 0.216 25 G C 1.171 176.191 174.900 0.201 0.000 1.140 25 G CA 0.668 45.816 45.100 0.080 0.000 0.801 25 G HN 0.630 nan 8.290 nan 0.000 0.536 26 N N -0.933 117.863 118.700 0.161 0.000 2.181 26 N HA 0.158 4.898 4.740 0.001 0.000 0.207 26 N C 0.378 175.988 175.510 0.166 0.000 1.182 26 N CA 0.443 53.578 53.050 0.141 0.000 0.893 26 N CB 1.076 39.596 38.487 0.055 0.000 1.032 26 N HN 0.329 nan 8.380 nan 0.000 0.513 27 T N -2.645 112.060 114.554 0.252 0.000 2.831 27 T HA 0.294 4.645 4.350 0.001 0.000 0.287 27 T C 0.617 175.522 174.700 0.341 0.000 1.070 27 T CA -0.613 61.629 62.100 0.236 0.000 1.010 27 T CB 1.584 70.543 68.868 0.153 0.000 1.264 27 T HN -0.030 nan 8.240 nan 0.000 0.532 28 T N -2.109 112.623 114.554 0.295 0.000 3.176 28 T HA 0.508 4.859 4.350 0.001 0.000 0.263 28 T C 1.795 176.735 174.700 0.399 0.000 1.021 28 T CA 0.183 62.490 62.100 0.344 0.000 0.905 28 T CB -0.272 68.772 68.868 0.293 0.000 1.057 28 T HN 0.832 nan 8.240 nan 0.000 0.558 29 A N 1.155 124.118 122.820 0.238 0.000 1.968 29 A HA 0.435 4.756 4.320 0.001 0.000 0.217 29 A C 0.876 178.518 177.584 0.096 0.000 1.169 29 A CA 0.452 52.557 52.037 0.114 0.000 0.638 29 A CB -0.224 18.809 19.000 0.055 0.000 0.812 29 A HN 0.606 nan 8.150 nan 0.000 0.446 30 I N -1.963 118.733 120.570 0.210 0.000 2.466 30 I HA 0.511 4.682 4.170 0.001 0.000 0.289 30 I C -1.567 174.746 176.117 0.327 0.000 1.026 30 I CA -1.164 60.243 61.300 0.178 0.000 1.078 30 I CB 1.312 39.389 38.000 0.129 0.000 1.249 30 I HN 0.217 nan 8.210 nan 0.000 0.429 31 W N 7.103 128.394 121.300 -0.015 0.000 1.694 31 W HA 0.424 5.085 4.660 0.002 0.000 0.425 31 W C -0.269 176.215 176.519 -0.058 0.000 0.615 31 W CA -0.639 56.675 57.345 -0.052 0.000 2.237 31 W CB -1.057 28.386 29.460 -0.028 0.000 1.478 31 W HN 0.365 nan 8.180 nan 0.000 0.427 32 N N 0.045 118.810 118.700 0.107 0.000 2.229 32 N HA 0.199 4.940 4.740 0.001 0.000 0.298 32 N C 0.289 175.757 175.510 -0.071 0.000 1.114 32 N CA -0.473 52.595 53.050 0.031 0.000 0.776 32 N CB 2.069 40.594 38.487 0.064 0.000 1.501 32 N HN 0.158 nan 8.380 nan 0.000 0.474 33 E N -0.571 119.577 120.200 -0.087 0.000 2.562 33 E HA 0.072 4.423 4.350 0.001 0.000 0.214 33 E C -0.360 176.199 176.600 -0.067 0.000 0.979 33 E CA 0.119 56.440 56.400 -0.131 0.000 1.002 33 E CB 1.003 30.592 29.700 -0.186 0.000 1.048 33 E HN 0.325 nan 8.360 nan 0.000 0.488 34 T N 2.843 117.379 114.554 -0.029 0.000 2.758 34 T HA 0.292 4.643 4.350 0.001 0.000 0.285 34 T C -2.541 172.174 174.700 0.025 0.000 0.981 34 T CA -2.389 59.710 62.100 -0.002 0.000 0.965 34 T CB 1.017 69.891 68.868 0.010 0.000 0.927 34 T HN -0.119 nan 8.240 nan 0.000 0.448 35 P HA 0.338 nan 4.420 nan 0.000 0.274 35 P C -0.304 177.043 177.300 0.078 0.000 1.237 35 P CA -0.439 62.694 63.100 0.054 0.000 0.793 35 P CB 0.833 32.550 31.700 0.028 0.000 0.977 36 V N -1.562 118.422 119.914 0.116 0.000 3.177 36 V HA 0.671 4.792 4.120 0.001 0.000 0.319 36 V C -0.238 175.868 176.094 0.020 0.000 1.125 36 V CA -0.826 61.505 62.300 0.051 0.000 1.029 36 V CB 1.481 33.301 31.823 -0.006 0.000 1.119 36 V HN 0.639 nan 8.190 nan 0.000 0.452 37 D N -0.002 120.394 120.400 -0.007 0.000 2.506 37 D HA 0.347 4.988 4.640 0.001 0.000 0.254 37 D C 0.708 176.992 176.300 -0.027 0.000 1.089 37 D CA -0.810 53.184 54.000 -0.010 0.000 1.050 37 D CB 1.224 42.022 40.800 -0.004 0.000 1.221 37 D HN 0.475 nan 8.370 nan 0.000 0.589 38 L N 0.581 121.790 121.223 -0.023 0.000 2.079 38 L HA -0.035 4.306 4.340 0.001 0.000 0.210 38 L C 2.191 179.050 176.870 -0.018 0.000 1.081 38 L CA 2.415 57.238 54.840 -0.029 0.000 0.752 38 L CB -1.148 40.894 42.059 -0.028 0.000 0.896 38 L HN 0.630 nan 8.230 nan 0.000 0.433 39 A N -0.487 122.328 122.820 -0.009 0.000 1.940 39 A HA -0.287 4.034 4.320 0.001 0.000 0.219 39 A C 2.258 179.854 177.584 0.019 0.000 1.176 39 A CA 1.896 53.936 52.037 0.005 0.000 0.631 39 A CB -0.983 18.020 19.000 0.005 0.000 0.814 39 A HN 0.678 nan 8.150 nan 0.000 0.446 40 N N -0.284 118.416 118.700 0.001 0.000 2.084 40 N HA -0.192 4.549 4.740 0.001 0.000 0.190 40 N C 1.775 177.300 175.510 0.026 0.000 1.030 40 N CA 1.332 54.380 53.050 -0.004 0.000 0.849 40 N CB -0.282 38.172 38.487 -0.055 0.000 1.012 40 N HN 0.298 nan 8.380 nan 0.000 0.423 41 R N 0.694 121.192 120.500 -0.004 0.000 2.115 41 R HA -0.080 4.261 4.340 0.001 0.000 0.230 41 R C 2.124 178.588 176.300 0.272 0.000 1.111 41 R CA 0.782 56.941 56.100 0.099 0.000 0.976 41 R CB -0.785 29.499 30.300 -0.027 0.000 0.870 41 R HN 0.457 nan 8.270 nan 0.000 0.445 42 Q N 0.755 120.633 119.800 0.129 0.000 2.119 42 Q HA -0.004 4.337 4.340 0.001 0.000 0.201 42 Q C 1.852 177.963 176.000 0.185 0.000 0.972 42 Q CA 1.913 57.784 55.803 0.113 0.000 0.847 42 Q CB -0.244 28.509 28.738 0.026 0.000 0.903 42 Q HN 0.265 nan 8.270 nan 0.000 0.433 43 A N -0.388 122.525 122.820 0.156 0.000 1.902 43 A HA -0.162 4.158 4.320 0.001 0.000 0.217 43 A C 1.917 179.617 177.584 0.193 0.000 1.181 43 A CA 1.395 53.517 52.037 0.141 0.000 0.623 43 A CB -1.369 17.694 19.000 0.105 0.000 0.818 43 A HN 0.757 nan 8.150 nan 0.000 0.443 44 W N -0.174 121.145 121.300 0.031 0.000 2.358 44 W HA -0.203 4.459 4.660 0.003 0.000 0.303 44 W C 1.776 178.331 176.519 0.061 0.000 1.208 44 W CA 1.768 59.128 57.345 0.025 0.000 1.274 44 W CB -0.613 28.834 29.460 -0.021 0.000 1.138 44 W HN 0.332 nan 8.180 nan 0.000 0.515 45 F N 1.945 121.811 119.950 -0.140 0.000 2.095 45 F HA -0.266 4.262 4.527 0.001 0.000 0.298 45 F C 2.134 177.770 175.800 -0.273 0.000 1.104 45 F CA 2.662 60.437 58.000 -0.375 0.000 1.232 45 F CB -0.636 38.275 39.000 -0.147 0.000 0.987 45 F HN -0.192 nan 8.300 nan 0.000 0.475 46 D N 0.358 120.774 120.400 0.026 0.000 2.149 46 D HA -0.098 4.543 4.640 0.001 0.000 0.201 46 D C 2.368 178.581 176.300 -0.146 0.000 0.972 46 D CA 1.280 55.244 54.000 -0.059 0.000 0.835 46 D CB -0.622 40.215 40.800 0.061 0.000 0.966 46 D HN 0.407 nan 8.370 nan 0.000 0.476 47 A N 1.441 124.196 122.820 -0.109 0.000 1.902 47 A HA -0.169 4.152 4.320 0.001 0.000 0.217 47 A C 2.196 179.675 177.584 -0.175 0.000 1.181 47 A CA 1.022 53.002 52.037 -0.095 0.000 0.623 47 A CB -0.245 18.753 19.000 -0.004 0.000 0.818 47 A HN 0.026 nan 8.150 nan 0.000 0.443 48 R N -0.469 119.853 120.500 -0.296 0.000 2.081 48 R HA -0.087 4.253 4.340 0.001 0.000 0.235 48 R C 2.493 178.600 176.300 -0.321 0.000 1.131 48 R CA 1.386 57.305 56.100 -0.301 0.000 0.960 48 R CB -0.990 29.004 30.300 -0.510 0.000 0.856 48 R HN 0.526 nan 8.270 nan 0.000 0.436 49 A N 1.243 123.819 122.820 -0.407 0.000 1.908 49 A HA -0.187 4.133 4.320 0.001 0.000 0.218 49 A C 2.229 179.666 177.584 -0.246 0.000 1.181 49 A CA 1.397 53.225 52.037 -0.347 0.000 0.627 49 A CB -0.482 18.284 19.000 -0.390 0.000 0.818 49 A HN 0.242 nan 8.150 nan 0.000 0.445 50 R N -0.816 119.555 120.500 -0.215 0.000 2.127 50 R HA -0.135 4.206 4.340 0.001 0.000 0.238 50 R C 1.960 178.130 176.300 -0.216 0.000 1.134 50 R CA 1.610 57.607 56.100 -0.171 0.000 0.975 50 R CB -0.175 30.048 30.300 -0.127 0.000 0.865 50 R HN 0.671 nan 8.270 nan 0.000 0.447 51 Q N -1.191 118.415 119.800 -0.323 0.000 2.360 51 Q HA 0.097 4.438 4.340 0.001 0.000 0.202 51 Q C 0.643 176.299 176.000 -0.573 0.000 0.915 51 Q CA 0.426 55.911 55.803 -0.531 0.000 0.943 51 Q CB 1.185 29.389 28.738 -0.890 0.000 1.064 51 Q HN 0.540 nan 8.270 nan 0.000 0.511 52 G N 0.697 109.302 108.800 -0.325 0.000 2.148 52 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 52 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 52 G C -0.266 174.626 174.900 -0.012 0.000 0.981 52 G CA -0.116 44.889 45.100 -0.159 0.000 0.670 52 G HN 0.433 nan 8.290 nan 0.000 0.528 53 Y N 1.400 121.626 120.300 -0.122 0.000 2.313 53 Y HA 0.421 4.972 4.550 0.001 0.000 0.332 53 Y C -1.347 174.323 175.900 -0.384 0.000 1.071 53 Y CA -2.224 55.731 58.100 -0.242 0.000 1.169 53 Y CB 1.487 39.832 38.460 -0.193 0.000 1.192 53 Y HN 0.066 nan 8.280 nan 0.000 0.487 54 P HA 0.294 nan 4.420 nan 0.000 0.279 54 P C -0.811 176.321 177.300 -0.280 0.000 1.252 54 P CA -0.168 62.767 63.100 -0.274 0.000 0.811 54 P CB 1.888 33.472 31.700 -0.194 0.000 1.035 55 I N 1.729 122.184 120.570 -0.191 0.000 2.468 55 I HA 0.313 4.484 4.170 0.001 0.000 0.284 55 I C -0.074 176.067 176.117 0.041 0.000 1.038 55 I CA -0.643 60.611 61.300 -0.077 0.000 1.083 55 I CB 1.427 39.291 38.000 -0.226 0.000 1.223 55 I HN 0.105 nan 8.210 nan 0.000 0.443 56 L N 6.800 128.099 121.223 0.127 0.000 2.331 56 L HA 0.770 5.111 4.340 0.001 0.000 0.275 56 L C -0.318 176.679 176.870 0.212 0.000 1.022 56 L CA -1.132 53.788 54.840 0.133 0.000 0.812 56 L CB 1.987 44.106 42.059 0.101 0.000 1.257 56 L HN 0.337 nan 8.230 nan 0.000 0.435 57 V N -0.888 119.128 119.914 0.170 0.000 2.823 57 V HA 0.898 5.018 4.120 0.001 0.000 0.312 57 V C -0.301 175.874 176.094 0.134 0.000 1.072 57 V CA -0.788 61.627 62.300 0.191 0.000 0.937 57 V CB 1.676 33.600 31.823 0.168 0.000 1.013 57 V HN 0.819 nan 8.190 nan 0.000 0.430 58 A N 3.176 126.076 122.820 0.133 0.000 2.260 58 A HA 0.876 5.197 4.320 0.001 0.000 0.314 58 A C 0.297 177.933 177.584 0.087 0.000 1.257 58 A CA 0.093 52.186 52.037 0.093 0.000 0.871 58 A CB 0.461 19.511 19.000 0.084 0.000 1.166 58 A HN 1.791 nan 8.150 nan 0.000 0.522 59 S N 1.753 117.494 115.700 0.068 0.000 2.599 59 S HA 0.782 5.253 4.470 0.001 0.000 0.294 59 S C -0.735 173.892 174.600 0.045 0.000 1.094 59 S CA -0.627 57.608 58.200 0.059 0.000 0.931 59 S CB 1.663 64.895 63.200 0.055 0.000 1.093 59 S HN 0.743 nan 8.310 nan 0.000 0.488 60 D N 0.488 120.912 120.400 0.040 0.000 2.569 60 D HA 0.643 5.283 4.640 0.001 0.000 0.266 60 D C 1.341 177.658 176.300 0.027 0.000 1.164 60 D CA -0.509 53.510 54.000 0.032 0.000 1.071 60 D CB 0.238 41.057 40.800 0.030 0.000 1.183 60 D HN 0.596 nan 8.370 nan 0.000 0.613 61 A N -0.335 122.499 122.820 0.023 0.000 1.978 61 A HA 0.025 4.346 4.320 0.001 0.000 0.220 61 A C 2.044 179.639 177.584 0.018 0.000 1.170 61 A CA 2.259 54.308 52.037 0.019 0.000 0.636 61 A CB -1.314 17.695 19.000 0.016 0.000 0.810 61 A HN 0.687 nan 8.150 nan 0.000 0.448 62 A N -2.017 120.815 122.820 0.019 0.000 2.206 62 A HA 0.394 4.715 4.320 0.001 0.000 0.211 62 A C 1.865 179.460 177.584 0.019 0.000 1.158 62 A CA 1.245 53.293 52.037 0.018 0.000 0.761 62 A CB -0.890 18.121 19.000 0.017 0.000 0.801 62 A HN 1.908 nan 8.150 nan 0.000 0.473 63 G N -0.739 108.075 108.800 0.023 0.000 2.159 63 G HA2 -0.234 3.727 3.960 0.001 0.000 0.256 63 G HA3 -0.234 3.727 3.960 0.001 0.000 0.256 63 G C -0.097 174.821 174.900 0.030 0.000 0.977 63 G CA 0.301 45.416 45.100 0.025 0.000 0.652 63 G HN 0.618 nan 8.290 nan 0.000 0.531 64 E N -0.230 119.990 120.200 0.033 0.000 2.383 64 E HA 0.373 4.724 4.350 0.001 0.000 0.264 64 E C 0.393 177.026 176.600 0.055 0.000 1.050 64 E CA -0.393 56.030 56.400 0.039 0.000 0.896 64 E CB 1.498 31.220 29.700 0.037 0.000 0.982 64 E HN 0.091 nan 8.360 nan 0.000 0.424 65 V N 5.329 125.282 119.914 0.065 0.000 2.387 65 V HA -0.009 4.112 4.120 0.001 0.000 0.260 65 V C 1.062 177.221 176.094 0.109 0.000 1.054 65 V CA 0.243 62.601 62.300 0.097 0.000 0.967 65 V CB 0.238 32.125 31.823 0.107 0.000 1.036 65 V HN 0.640 nan 8.190 nan 0.000 0.481 66 L N 4.224 125.512 121.223 0.107 0.000 2.567 66 L HA 0.473 4.814 4.340 0.001 0.000 0.225 66 L C 1.034 177.978 176.870 0.123 0.000 1.119 66 L CA 0.578 55.477 54.840 0.098 0.000 0.871 66 L CB 0.035 42.138 42.059 0.073 0.000 1.036 66 L HN 0.808 nan 8.230 nan 0.000 0.459 67 G N -0.661 108.242 108.800 0.171 0.000 2.355 67 G HA2 0.377 4.338 3.960 0.001 0.000 0.296 67 G HA3 0.377 4.338 3.960 0.001 0.000 0.296 67 G C -2.150 172.929 174.900 0.299 0.000 1.507 67 G CA -0.479 44.741 45.100 0.200 0.000 0.823 67 G HN -0.026 nan 8.290 nan 0.000 0.569 68 Y N -1.591 118.829 120.300 0.201 0.000 2.625 68 Y HA 0.921 5.471 4.550 0.001 0.000 0.338 68 Y C -0.379 175.682 175.900 0.269 0.000 1.123 68 Y CA -1.095 57.138 58.100 0.223 0.000 1.046 68 Y CB 1.463 40.078 38.460 0.257 0.000 1.299 68 Y HN 1.680 nan 8.280 nan 0.000 0.464 69 A N 1.331 124.367 122.820 0.360 0.000 2.594 69 A HA 0.865 5.186 4.320 0.001 0.000 0.295 69 A C -1.100 176.689 177.584 0.341 0.000 1.071 69 A CA -0.004 52.184 52.037 0.253 0.000 0.685 69 A CB 1.620 20.700 19.000 0.132 0.000 1.285 69 A HN 1.422 nan 8.150 nan 0.000 0.405 70 S N -0.959 114.935 115.700 0.324 0.000 2.655 70 S HA 0.830 5.300 4.470 0.001 0.000 0.266 70 S C -1.868 172.879 174.600 0.245 0.000 1.149 70 S CA -0.076 58.244 58.200 0.201 0.000 0.818 70 S CB 1.038 64.454 63.200 0.360 0.000 1.130 70 S HN 1.875 nan 8.310 nan 0.000 0.476 71 Y N -1.186 119.204 120.300 0.150 0.000 2.638 71 Y HA 0.886 5.437 4.550 0.001 0.000 0.335 71 Y C -0.080 175.751 175.900 -0.115 0.000 1.155 71 Y CA -0.522 57.611 58.100 0.054 0.000 1.046 71 Y CB 0.839 39.296 38.460 -0.004 0.000 1.303 71 Y HN 0.970 nan 8.280 nan 0.000 0.460 72 G N -0.148 108.737 108.800 0.142 0.000 2.682 72 G HA2 0.364 4.325 3.960 0.001 0.000 0.303 72 G HA3 0.364 4.325 3.960 0.001 0.000 0.303 72 G C -1.854 173.099 174.900 0.088 0.000 1.341 72 G CA -1.081 44.043 45.100 0.039 0.000 0.784 72 G HN 0.584 nan 8.290 nan 0.000 0.497 73 D N -0.735 119.826 120.400 0.269 0.000 2.449 73 D HA 0.087 4.728 4.640 0.001 0.000 0.236 73 D C 0.123 176.575 176.300 0.253 0.000 1.149 73 D CA -0.058 54.101 54.000 0.264 0.000 0.878 73 D CB 1.720 42.677 40.800 0.262 0.000 1.198 73 D HN 0.396 nan 8.370 nan 0.000 0.446 74 W N 2.651 123.964 121.300 0.020 0.000 2.644 74 W HA 0.109 4.770 4.660 0.001 0.000 0.279 74 W C 0.165 176.609 176.519 -0.125 0.000 1.164 74 W CA 0.485 57.792 57.345 -0.062 0.000 1.457 74 W CB 0.468 29.858 29.460 -0.117 0.000 1.087 74 W HN 0.144 nan 8.180 nan 0.000 0.573 75 R N 0.740 121.042 120.500 -0.331 0.000 2.686 75 R HA 0.242 4.583 4.340 0.001 0.000 0.283 75 R C -2.194 174.031 176.300 -0.126 0.000 0.978 75 R CA -1.856 53.919 56.100 -0.541 0.000 0.897 75 R CB 1.948 31.439 30.300 -1.349 0.000 1.192 75 R HN -0.235 nan 8.270 nan 0.000 0.457 76 P HA 0.079 nan 4.420 nan 0.000 0.238 76 P C -1.197 175.762 177.300 -0.569 0.000 1.714 76 P CA 0.394 63.302 63.100 -0.320 0.000 0.908 76 P CB -0.216 31.238 31.700 -0.410 0.000 1.893 77 F N -1.184 118.874 119.950 0.180 0.000 2.591 77 F HA 0.287 4.814 4.527 0.001 0.000 0.309 77 F C 1.577 177.509 175.800 0.219 0.000 1.098 77 F CA -0.914 57.220 58.000 0.222 0.000 0.937 77 F CB 1.406 40.604 39.000 0.330 0.000 1.250 77 F HN -0.194 nan 8.300 nan 0.000 0.447 78 E N 1.495 121.862 120.200 0.278 0.000 2.130 78 E HA -0.168 4.183 4.350 0.001 0.000 0.196 78 E C 2.104 178.779 176.600 0.125 0.000 0.998 78 E CA 1.406 57.906 56.400 0.166 0.000 0.806 78 E CB -0.126 29.634 29.700 0.100 0.000 0.738 78 E HN 0.953 nan 8.360 nan 0.000 0.459 79 G N 0.158 108.988 108.800 0.050 0.000 2.498 79 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 79 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 79 G C 0.874 175.618 174.900 -0.259 0.000 1.119 79 G CA 0.275 45.271 45.100 -0.173 0.000 0.766 79 G HN 0.172 nan 8.290 nan 0.000 0.552 80 F N 0.408 120.451 119.950 0.155 0.000 2.660 80 F HA 0.216 4.744 4.527 0.001 0.000 0.302 80 F C 2.330 178.239 175.800 0.181 0.000 1.103 80 F CA -0.351 57.764 58.000 0.192 0.000 1.340 80 F CB 0.310 39.459 39.000 0.249 0.000 1.048 80 F HN 0.087 nan 8.300 nan 0.000 0.551 81 R N -0.005 120.649 120.500 0.256 0.000 2.293 81 R HA -0.023 4.318 4.340 0.001 0.000 0.219 81 R C 1.778 178.190 176.300 0.187 0.000 1.091 81 R CA 1.296 57.526 56.100 0.217 0.000 1.004 81 R CB -0.862 29.529 30.300 0.152 0.000 0.865 81 R HN 0.285 nan 8.270 nan 0.000 0.469 82 G N 0.326 109.222 108.800 0.161 0.000 3.088 82 G HA2 0.049 4.010 3.960 0.001 0.000 0.217 82 G HA3 0.049 4.010 3.960 0.001 0.000 0.217 82 G C -0.331 174.653 174.900 0.139 0.000 1.159 82 G CA -0.132 45.048 45.100 0.135 0.000 0.760 82 G HN 0.223 nan 8.290 nan 0.000 0.550 83 T N 0.671 115.336 114.554 0.185 0.000 2.824 83 T HA 0.543 4.894 4.350 0.001 0.000 0.282 83 T C -0.449 174.317 174.700 0.111 0.000 0.993 83 T CA -0.435 61.745 62.100 0.134 0.000 0.967 83 T CB 2.239 71.262 68.868 0.258 0.000 0.960 83 T HN 0.304 nan 8.240 nan 0.000 0.441 84 V N 0.562 120.441 119.914 -0.059 0.000 2.914 84 V HA 0.749 4.870 4.120 0.001 0.000 0.314 84 V C -0.579 175.468 176.094 -0.079 0.000 1.084 84 V CA -1.124 61.125 62.300 -0.085 0.000 0.963 84 V CB 2.107 33.709 31.823 -0.368 0.000 1.025 84 V HN 0.899 nan 8.190 nan 0.000 0.432 85 E N 1.888 122.112 120.200 0.040 0.000 2.151 85 E HA 0.513 4.863 4.350 0.001 0.000 0.275 85 E C -0.972 175.698 176.600 0.117 0.000 0.936 85 E CA -0.635 55.773 56.400 0.014 0.000 0.777 85 E CB 1.238 31.025 29.700 0.145 0.000 1.108 85 E HN 1.086 nan 8.360 nan 0.000 0.401 86 H N 0.587 119.715 119.070 0.096 0.000 2.615 86 H HA 0.689 5.246 4.556 0.002 0.000 0.346 86 H C -1.018 174.374 175.328 0.106 0.000 1.200 86 H CA -0.839 55.310 56.048 0.168 0.000 1.264 86 H CB 1.648 31.523 29.762 0.187 0.000 1.699 86 H HN 0.181 nan 8.280 nan 0.000 0.567 87 S N 0.526 116.405 115.700 0.298 0.000 2.541 87 S HA 0.576 5.047 4.470 0.001 0.000 0.280 87 S C -1.404 173.252 174.600 0.093 0.000 1.112 87 S CA -0.828 57.444 58.200 0.119 0.000 0.925 87 S CB 1.799 65.157 63.200 0.264 0.000 1.067 87 S HN 0.551 nan 8.310 nan 0.000 0.479 88 V N 3.243 123.034 119.914 -0.204 0.000 2.612 88 V HA 0.485 4.606 4.120 0.001 0.000 0.301 88 V C -1.919 173.887 176.094 -0.480 0.000 1.059 88 V CA -0.609 61.571 62.300 -0.200 0.000 0.886 88 V CB 1.377 33.159 31.823 -0.069 0.000 1.007 88 V HN 0.916 nan 8.190 nan 0.000 0.426 89 Y N 3.045 123.149 120.300 -0.326 0.000 2.338 89 Y HA 0.689 5.240 4.550 0.001 0.000 0.333 89 Y C -0.126 175.686 175.900 -0.146 0.000 0.968 89 Y CA -0.909 57.030 58.100 -0.268 0.000 1.123 89 Y CB 2.258 40.464 38.460 -0.423 0.000 1.165 89 Y HN 0.378 nan 8.280 nan 0.000 0.452 90 V N 4.040 124.000 119.914 0.077 0.000 2.483 90 V HA 0.432 4.553 4.120 0.001 0.000 0.295 90 V C 0.161 176.315 176.094 0.100 0.000 1.035 90 V CA -1.235 61.110 62.300 0.076 0.000 0.896 90 V CB 1.646 33.492 31.823 0.038 0.000 0.986 90 V HN 0.702 nan 8.190 nan 0.000 0.447 91 R N 2.120 122.682 120.500 0.104 0.000 2.640 91 R HA -0.006 4.334 4.340 0.001 0.000 0.270 91 R C 1.128 177.469 176.300 0.069 0.000 1.024 91 R CA 0.158 56.315 56.100 0.095 0.000 1.085 91 R CB 0.451 30.804 30.300 0.088 0.000 0.963 91 R HN 0.964 nan 8.270 nan 0.000 0.426 92 D N 1.721 122.158 120.400 0.063 0.000 2.311 92 D HA -0.213 4.427 4.640 0.001 0.000 0.212 92 D C 0.686 177.007 176.300 0.035 0.000 0.972 92 D CA 1.347 55.375 54.000 0.047 0.000 0.887 92 D CB -0.004 40.821 40.800 0.042 0.000 0.915 92 D HN 0.677 nan 8.370 nan 0.000 0.497 93 D N -0.772 119.650 120.400 0.036 0.000 2.349 93 D HA -0.082 4.559 4.640 0.001 0.000 0.214 93 D C 0.919 177.236 176.300 0.028 0.000 1.063 93 D CA 0.111 54.128 54.000 0.028 0.000 0.847 93 D CB -0.201 40.615 40.800 0.027 0.000 0.933 93 D HN 0.142 nan 8.370 nan 0.000 0.513 94 Q N 0.589 120.409 119.800 0.034 0.000 2.189 94 Q HA 0.231 4.572 4.340 0.001 0.000 0.221 94 Q C 0.076 176.091 176.000 0.026 0.000 0.848 94 Q CA -0.186 55.636 55.803 0.032 0.000 1.007 94 Q CB 1.028 29.790 28.738 0.041 0.000 1.116 94 Q HN 0.331 nan 8.270 nan 0.000 0.481 95 R N -0.522 119.992 120.500 0.023 0.000 2.615 95 R HA 0.361 4.702 4.340 0.001 0.000 0.270 95 R C 0.981 177.288 176.300 0.012 0.000 1.081 95 R CA 0.620 56.730 56.100 0.017 0.000 1.154 95 R CB 0.351 30.661 30.300 0.016 0.000 1.063 95 R HN 0.300 nan 8.270 nan 0.000 0.519 96 G N 1.036 109.841 108.800 0.008 0.000 2.148 96 G HA2 -0.325 3.636 3.960 0.001 0.000 0.254 96 G HA3 -0.325 3.636 3.960 0.001 0.000 0.254 96 G C 0.350 175.255 174.900 0.007 0.000 0.981 96 G CA 0.413 45.517 45.100 0.006 0.000 0.670 96 G HN 0.602 nan 8.290 nan 0.000 0.528 97 K N -0.163 120.242 120.400 0.009 0.000 2.455 97 K HA 0.451 4.772 4.320 0.001 0.000 0.206 97 K C 1.651 178.255 176.600 0.008 0.000 1.027 97 K CA 0.103 56.396 56.287 0.010 0.000 1.113 97 K CB 0.682 33.191 32.500 0.015 0.000 0.850 97 K HN 1.166 nan 8.250 nan 0.000 0.503 98 G N 1.790 110.591 108.800 0.002 0.000 2.187 98 G HA2 -0.296 3.665 3.960 0.001 0.000 0.261 98 G HA3 -0.296 3.665 3.960 0.001 0.000 0.261 98 G C 0.738 175.636 174.900 -0.003 0.000 1.000 98 G CA 0.316 45.414 45.100 -0.003 0.000 0.718 98 G HN 0.321 nan 8.290 nan 0.000 0.519 99 L N -0.253 120.973 121.223 0.004 0.000 2.156 99 L HA 0.078 4.419 4.340 0.001 0.000 0.208 99 L C 3.035 179.904 176.870 -0.003 0.000 1.095 99 L CA 1.422 56.268 54.840 0.011 0.000 0.770 99 L CB -0.640 41.434 42.059 0.026 0.000 0.914 99 L HN 0.352 nan 8.230 nan 0.000 0.439 100 G N -0.158 108.630 108.800 -0.020 0.000 2.402 100 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 100 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 100 G C 1.592 176.448 174.900 -0.074 0.000 1.162 100 G CA 0.808 45.878 45.100 -0.050 0.000 0.777 100 G HN 0.166 nan 8.290 nan 0.000 0.539 101 V N 0.317 120.193 119.914 -0.064 0.000 2.343 101 V HA -0.236 3.884 4.120 0.001 0.000 0.247 101 V C 2.792 178.860 176.094 -0.043 0.000 1.051 101 V CA 2.175 64.435 62.300 -0.067 0.000 1.036 101 V CB -0.592 31.204 31.823 -0.044 0.000 0.654 101 V HN 0.400 nan 8.190 nan 0.000 0.451 102 Q N -0.552 119.235 119.800 -0.022 0.000 2.061 102 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 102 Q C 2.325 178.324 176.000 -0.001 0.000 0.984 102 Q CA 1.839 57.639 55.803 -0.005 0.000 0.846 102 Q CB -0.175 28.568 28.738 0.008 0.000 0.902 102 Q HN 0.569 nan 8.270 nan 0.000 0.421 103 L N -0.042 121.181 121.223 -0.001 0.000 2.017 103 L HA -0.217 4.124 4.340 0.001 0.000 0.208 103 L C 2.372 179.235 176.870 -0.012 0.000 1.073 103 L CA 0.519 55.366 54.840 0.012 0.000 0.745 103 L CB -0.386 41.687 42.059 0.022 0.000 0.894 103 L HN 0.291 nan 8.230 nan 0.000 0.432 104 L N -0.372 120.813 121.223 -0.062 0.000 2.056 104 L HA -0.223 4.118 4.340 0.001 0.000 0.207 104 L C 2.525 179.365 176.870 -0.050 0.000 1.078 104 L CA 1.744 56.517 54.840 -0.111 0.000 0.749 104 L CB -0.591 41.336 42.059 -0.220 0.000 0.901 104 L HN 0.251 nan 8.230 nan 0.000 0.433 105 Q N -1.004 118.778 119.800 -0.031 0.000 2.084 105 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 105 Q C 2.222 178.226 176.000 0.006 0.000 0.978 105 Q CA 1.665 57.463 55.803 -0.009 0.000 0.844 105 Q CB -0.305 28.428 28.738 -0.009 0.000 0.898 105 Q HN 0.676 nan 8.270 nan 0.000 0.426 106 A N 0.485 123.313 122.820 0.014 0.000 1.930 106 A HA -0.154 4.167 4.320 0.001 0.000 0.217 106 A C 1.991 179.607 177.584 0.054 0.000 1.175 106 A CA 0.938 52.993 52.037 0.032 0.000 0.627 106 A CB -0.501 18.520 19.000 0.036 0.000 0.815 106 A HN 0.317 nan 8.150 nan 0.000 0.443 107 L N -0.023 121.237 121.223 0.061 0.000 2.093 107 L HA -0.079 4.261 4.340 0.001 0.000 0.208 107 L C 2.246 179.197 176.870 0.136 0.000 1.085 107 L CA 1.512 56.429 54.840 0.128 0.000 0.755 107 L CB -0.354 41.775 42.059 0.116 0.000 0.904 107 L HN 0.439 nan 8.230 nan 0.000 0.435 108 I N -0.811 119.788 120.570 0.049 0.000 2.226 108 I HA -0.301 3.870 4.170 0.001 0.000 0.245 108 I C 2.317 178.442 176.117 0.012 0.000 1.100 108 I CA 1.366 62.670 61.300 0.007 0.000 1.374 108 I CB -0.355 37.635 38.000 -0.017 0.000 1.057 108 I HN 0.344 nan 8.210 nan 0.000 0.413 109 E N 0.350 120.566 120.200 0.027 0.000 2.110 109 E HA -0.185 4.165 4.350 0.001 0.000 0.193 109 E C 2.347 178.980 176.600 0.055 0.000 0.988 109 E CA 0.733 57.149 56.400 0.027 0.000 0.804 109 E CB 0.005 29.719 29.700 0.024 0.000 0.745 109 E HN 0.353 nan 8.360 nan 0.000 0.458 110 R N 0.409 120.967 120.500 0.098 0.000 2.075 110 R HA -0.040 4.301 4.340 0.001 0.000 0.232 110 R C 2.249 178.660 176.300 0.185 0.000 1.126 110 R CA 1.142 57.327 56.100 0.143 0.000 0.963 110 R CB -0.726 29.677 30.300 0.173 0.000 0.858 110 R HN 0.139 nan 8.270 nan 0.000 0.435 111 A N 1.155 124.080 122.820 0.175 0.000 1.902 111 A HA -0.179 4.142 4.320 0.001 0.000 0.217 111 A C 2.294 179.874 177.584 -0.007 0.000 1.181 111 A CA 1.529 53.570 52.037 0.007 0.000 0.623 111 A CB -0.456 18.384 19.000 -0.267 0.000 0.818 111 A HN 0.243 nan 8.150 nan 0.000 0.443 112 R N -0.490 120.005 120.500 -0.007 0.000 2.092 112 R HA -0.057 4.284 4.340 0.001 0.000 0.231 112 R C 2.219 178.531 176.300 0.020 0.000 1.119 112 R CA 1.316 57.409 56.100 -0.011 0.000 0.970 112 R CB -0.354 29.932 30.300 -0.023 0.000 0.864 112 R HN 0.437 nan 8.270 nan 0.000 0.440 113 A N 0.286 123.129 122.820 0.039 0.000 2.015 113 A HA -0.179 4.142 4.320 0.001 0.000 0.219 113 A C 1.926 179.546 177.584 0.060 0.000 1.163 113 A CA 1.187 53.251 52.037 0.045 0.000 0.646 113 A CB -0.351 18.678 19.000 0.048 0.000 0.806 113 A HN 0.514 nan 8.150 nan 0.000 0.448 114 Q N -1.128 118.724 119.800 0.087 0.000 2.472 114 Q HA 0.217 4.558 4.340 0.001 0.000 0.208 114 Q C 1.004 177.055 176.000 0.086 0.000 0.958 114 Q CA 0.720 56.588 55.803 0.109 0.000 0.932 114 Q CB -0.187 28.667 28.738 0.193 0.000 1.007 114 Q HN 0.845 nan 8.270 nan 0.000 0.508 115 G N 0.508 109.345 108.800 0.061 0.000 2.132 115 G HA2 -0.250 3.711 3.960 0.001 0.000 0.234 115 G HA3 -0.250 3.711 3.960 0.001 0.000 0.234 115 G C -0.144 174.792 174.900 0.060 0.000 0.989 115 G CA 0.172 45.304 45.100 0.053 0.000 0.676 115 G HN 0.293 nan 8.290 nan 0.000 0.522 116 L N -0.936 120.315 121.223 0.046 0.000 2.453 116 L HA 0.504 4.845 4.340 0.001 0.000 0.261 116 L C 1.652 178.555 176.870 0.056 0.000 1.179 116 L CA -0.442 54.419 54.840 0.034 0.000 0.813 116 L CB 0.751 42.775 42.059 -0.059 0.000 1.110 116 L HN 0.245 nan 8.230 nan 0.000 0.466 117 H N 0.304 119.344 119.070 -0.051 0.000 2.506 117 H HA 0.330 4.886 4.556 0.001 0.000 0.289 117 H C -0.562 174.709 175.328 -0.094 0.000 1.009 117 H CA 0.331 56.343 56.048 -0.060 0.000 1.303 117 H CB 0.725 30.465 29.762 -0.037 0.000 1.453 117 H HN 0.204 nan 8.280 nan 0.000 0.526 118 V N 1.486 121.331 119.914 -0.115 0.000 2.888 118 V HA 0.307 4.428 4.120 0.001 0.000 0.309 118 V C -0.803 175.175 176.094 -0.194 0.000 1.114 118 V CA -0.756 61.418 62.300 -0.210 0.000 0.940 118 V CB 2.180 33.896 31.823 -0.178 0.000 1.021 118 V HN 0.165 nan 8.190 nan 0.000 0.426 119 M N 4.547 124.032 119.600 -0.192 0.000 2.227 119 M HA 0.675 5.156 4.480 0.001 0.000 0.335 119 M C -0.735 175.586 176.300 0.035 0.000 1.053 119 M CA -0.870 54.390 55.300 -0.066 0.000 0.973 119 M CB 1.981 34.612 32.600 0.051 0.000 1.623 119 M HN 0.614 nan 8.290 nan 0.000 0.434 120 V N 0.532 120.389 119.914 -0.096 0.000 2.581 120 V HA 1.016 5.137 4.120 0.001 0.000 0.303 120 V C -0.487 175.473 176.094 -0.223 0.000 1.041 120 V CA -0.720 61.432 62.300 -0.246 0.000 0.907 120 V CB 1.443 32.738 31.823 -0.880 0.000 0.994 120 V HN 0.910 nan 8.190 nan 0.000 0.442 121 A N 3.359 126.048 122.820 -0.219 0.000 2.342 121 A HA 0.960 5.281 4.320 0.001 0.000 0.323 121 A C 0.064 177.516 177.584 -0.220 0.000 1.125 121 A CA -0.281 51.454 52.037 -0.503 0.000 0.785 121 A CB 1.526 20.104 19.000 -0.704 0.000 1.221 121 A HN 2.215 nan 8.150 nan 0.000 0.463 122 A N 3.065 125.734 122.820 -0.252 0.000 2.328 122 A HA 0.676 4.997 4.320 0.001 0.000 0.318 122 A C -0.603 176.756 177.584 -0.374 0.000 1.347 122 A CA -0.234 51.671 52.037 -0.221 0.000 0.842 122 A CB -0.195 18.727 19.000 -0.130 0.000 1.148 122 A HN 0.704 nan 8.150 nan 0.000 0.499 123 I N 1.428 121.784 120.570 -0.357 0.000 2.474 123 I HA 0.287 4.458 4.170 0.001 0.000 0.294 123 I C 0.426 176.437 176.117 -0.177 0.000 1.005 123 I CA -0.691 60.442 61.300 -0.279 0.000 1.113 123 I CB 1.926 39.769 38.000 -0.262 0.000 1.289 123 I HN 0.628 nan 8.210 nan 0.000 0.436 124 E N 3.937 124.119 120.200 -0.031 0.000 2.417 124 E HA 0.034 4.385 4.350 0.001 0.000 0.261 124 E C 0.611 177.268 176.600 0.096 0.000 1.000 124 E CA 0.152 56.680 56.400 0.213 0.000 0.919 124 E CB 0.978 30.917 29.700 0.398 0.000 0.955 124 E HN 0.688 nan 8.360 nan 0.000 0.455 125 S N 3.197 118.953 115.700 0.094 0.000 2.423 125 S HA -0.181 4.289 4.470 0.001 0.000 0.238 125 S C 1.513 176.136 174.600 0.039 0.000 1.028 125 S CA 1.269 59.495 58.200 0.043 0.000 1.000 125 S CB -0.027 63.200 63.200 0.045 0.000 0.797 125 S HN 0.726 nan 8.310 nan 0.000 0.487 126 G N 1.104 109.939 108.800 0.058 0.000 2.920 126 G HA2 -0.061 3.900 3.960 0.001 0.000 0.208 126 G HA3 -0.061 3.900 3.960 0.001 0.000 0.208 126 G C 0.567 175.488 174.900 0.034 0.000 1.159 126 G CA -0.244 44.881 45.100 0.042 0.000 0.784 126 G HN 0.369 nan 8.290 nan 0.000 0.535 127 N N 1.502 120.223 118.700 0.035 0.000 3.050 127 N HA 0.308 5.049 4.740 0.001 0.000 0.289 127 N C 1.638 177.156 175.510 0.013 0.000 1.209 127 N CA 0.274 53.338 53.050 0.024 0.000 1.154 127 N CB 0.562 39.060 38.487 0.018 0.000 1.444 127 N HN 0.104 nan 8.380 nan 0.000 0.529 128 A N 2.544 125.373 122.820 0.015 0.000 1.908 128 A HA -0.167 4.154 4.320 0.001 0.000 0.218 128 A C 2.211 179.806 177.584 0.018 0.000 1.181 128 A CA 1.896 53.942 52.037 0.015 0.000 0.627 128 A CB -0.719 18.290 19.000 0.014 0.000 0.818 128 A HN 0.591 nan 8.150 nan 0.000 0.445 129 A N -0.871 121.959 122.820 0.016 0.000 1.883 129 A HA -0.156 4.165 4.320 0.001 0.000 0.217 129 A C 2.524 180.124 177.584 0.027 0.000 1.186 129 A CA 2.383 54.430 52.037 0.017 0.000 0.624 129 A CB -1.091 17.916 19.000 0.011 0.000 0.822 129 A HN 0.602 nan 8.150 nan 0.000 0.444 130 S N -0.617 115.104 115.700 0.034 0.000 2.368 130 S HA -0.100 4.371 4.470 0.001 0.000 0.224 130 S C 1.913 176.603 174.600 0.150 0.000 1.029 130 S CA 1.361 59.611 58.200 0.083 0.000 0.988 130 S CB -0.533 62.690 63.200 0.039 0.000 0.838 130 S HN 0.468 nan 8.310 nan 0.000 0.462 131 I N 1.191 121.790 120.570 0.048 0.000 2.226 131 I HA -0.098 4.073 4.170 0.001 0.000 0.245 131 I C 2.670 178.833 176.117 0.076 0.000 1.100 131 I CA 1.176 62.495 61.300 0.031 0.000 1.374 131 I CB -0.796 37.204 38.000 -0.001 0.000 1.057 131 I HN 0.446 nan 8.210 nan 0.000 0.413 132 G N 0.887 109.720 108.800 0.055 0.000 2.422 132 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 132 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 132 G C 1.757 176.685 174.900 0.047 0.000 1.146 132 G CA 0.520 45.648 45.100 0.047 0.000 0.769 132 G HN 0.354 nan 8.290 nan 0.000 0.547 133 L N -0.602 120.641 121.223 0.034 0.000 2.046 133 L HA -0.091 4.250 4.340 0.001 0.000 0.208 133 L C 2.749 179.579 176.870 -0.067 0.000 1.077 133 L CA 1.578 56.398 54.840 -0.033 0.000 0.747 133 L CB -0.342 41.665 42.059 -0.086 0.000 0.896 133 L HN 0.262 nan 8.230 nan 0.000 0.432 134 H N -0.488 118.541 119.070 -0.070 0.000 2.389 134 H HA -0.062 4.495 4.556 0.002 0.000 0.299 134 H C 2.324 177.732 175.328 0.133 0.000 1.081 134 H CA 1.090 57.082 56.048 -0.093 0.000 1.345 134 H CB 0.113 29.678 29.762 -0.328 0.000 1.393 134 H HN 0.303 nan 8.280 nan 0.000 0.520 135 R N 1.167 121.785 120.500 0.198 0.000 2.091 135 R HA -0.077 4.264 4.340 0.001 0.000 0.238 135 R C 2.307 178.680 176.300 0.120 0.000 1.136 135 R CA 0.779 56.973 56.100 0.156 0.000 0.959 135 R CB -0.433 29.924 30.300 0.096 0.000 0.856 135 R HN 0.383 nan 8.270 nan 0.000 0.437 136 R N 0.239 120.789 120.500 0.084 0.000 2.189 136 R HA 0.025 4.366 4.340 0.001 0.000 0.223 136 R C 1.669 178.005 176.300 0.061 0.000 1.092 136 R CA 0.651 56.782 56.100 0.052 0.000 0.989 136 R CB -0.078 30.237 30.300 0.024 0.000 0.876 136 R HN 0.154 nan 8.270 nan 0.000 0.457 137 L N -0.436 120.856 121.223 0.115 0.000 2.653 137 L HA 0.235 4.576 4.340 0.001 0.000 0.231 137 L C 0.894 177.835 176.870 0.118 0.000 1.153 137 L CA 0.155 55.072 54.840 0.128 0.000 0.933 137 L CB 0.568 42.733 42.059 0.177 0.000 1.175 137 L HN 0.432 nan 8.230 nan 0.000 0.473 138 G N -0.431 108.429 108.800 0.099 0.000 2.175 138 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 138 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 138 G C 0.166 175.053 174.900 -0.022 0.000 0.982 138 G CA -0.495 44.604 45.100 -0.002 0.000 0.641 138 G HN 0.190 nan 8.290 nan 0.000 0.527 139 F N 1.990 121.953 119.950 0.021 0.000 2.471 139 F HA 0.491 5.019 4.527 0.001 0.000 0.353 139 F C 1.098 176.911 175.800 0.022 0.000 1.113 139 F CA 0.138 58.160 58.000 0.036 0.000 1.262 139 F CB 0.655 39.728 39.000 0.122 0.000 1.146 139 F HN 0.071 nan 8.300 nan 0.000 0.578 140 E N 3.150 123.447 120.200 0.161 0.000 2.244 140 E HA 0.362 4.713 4.350 0.001 0.000 0.266 140 E C -0.725 175.934 176.600 0.099 0.000 0.914 140 E CA -1.033 55.425 56.400 0.096 0.000 0.794 140 E CB 2.350 32.070 29.700 0.033 0.000 1.210 140 E HN 0.270 nan 8.360 nan 0.000 0.414 141 I N 2.354 122.968 120.570 0.074 0.000 2.533 141 I HA -0.065 4.105 4.170 0.001 0.000 0.284 141 I C 1.182 177.338 176.117 0.065 0.000 1.109 141 I CA 0.741 62.081 61.300 0.066 0.000 1.412 141 I CB 0.359 38.388 38.000 0.049 0.000 1.396 141 I HN 0.545 nan 8.210 nan 0.000 0.543 142 S N 3.239 118.992 115.700 0.087 0.000 2.787 142 S HA 0.427 4.897 4.470 0.001 0.000 0.255 142 S C 0.379 175.068 174.600 0.148 0.000 1.051 142 S CA -0.186 58.065 58.200 0.085 0.000 1.124 142 S CB 0.823 64.044 63.200 0.036 0.000 1.104 142 S HN 0.802 nan 8.310 nan 0.000 0.623 143 G N 0.703 109.616 108.800 0.188 0.000 2.768 143 G HA2 0.582 4.543 3.960 0.001 0.000 0.297 143 G HA3 0.582 4.543 3.960 0.001 0.000 0.297 143 G C -1.876 173.086 174.900 0.103 0.000 1.430 143 G CA -0.652 44.585 45.100 0.228 0.000 1.030 143 G HN 0.160 nan 8.290 nan 0.000 0.553 144 Q N 1.757 121.596 119.800 0.065 0.000 2.589 144 Q HA 0.327 4.668 4.340 0.001 0.000 0.245 144 Q C -0.767 175.242 176.000 0.014 0.000 0.931 144 Q CA -0.307 55.506 55.803 0.018 0.000 0.730 144 Q CB 2.168 30.921 28.738 0.025 0.000 1.315 144 Q HN 0.573 nan 8.270 nan 0.000 0.469 145 M N 3.979 123.571 119.600 -0.014 0.000 2.044 145 M HA 0.402 4.882 4.480 0.001 0.000 0.333 145 M C -2.422 173.881 176.300 0.005 0.000 1.004 145 M CA -1.902 53.397 55.300 -0.003 0.000 0.954 145 M CB 1.287 33.880 32.600 -0.012 0.000 1.468 145 M HN 0.132 nan 8.290 nan 0.000 0.414 146 P HA 0.060 nan 4.420 nan 0.000 0.276 146 P C -0.703 176.556 177.300 -0.069 0.000 1.235 146 P CA 0.347 63.434 63.100 -0.022 0.000 0.772 146 P CB 0.749 32.428 31.700 -0.035 0.000 0.871 147 Q N 0.310 120.075 119.800 -0.059 0.000 2.461 147 Q HA -0.173 4.168 4.340 0.001 0.000 0.273 147 Q C 0.915 176.822 176.000 -0.154 0.000 1.163 147 Q CA 0.741 56.452 55.803 -0.153 0.000 0.929 147 Q CB -2.340 26.113 28.738 -0.476 0.000 1.334 147 Q HN 0.541 nan 8.270 nan 0.000 0.499 148 V N -4.265 115.655 119.914 0.011 0.000 3.461 148 V HA 0.331 4.452 4.120 0.001 0.000 0.267 148 V C 0.929 177.142 176.094 0.198 0.000 1.186 148 V CA 1.167 63.508 62.300 0.068 0.000 1.154 148 V CB 0.605 32.486 31.823 0.097 0.000 0.802 148 V HN 0.368 nan 8.190 nan 0.000 0.474 149 G N 0.234 109.153 108.800 0.198 0.000 2.798 149 G HA2 0.723 4.684 3.960 0.001 0.000 0.286 149 G HA3 0.723 4.684 3.960 0.001 0.000 0.286 149 G C -1.439 173.412 174.900 -0.082 0.000 1.389 149 G CA -0.511 44.638 45.100 0.082 0.000 0.894 149 G HN 0.623 nan 8.290 nan 0.000 0.488 150 Q N -1.097 118.547 119.800 -0.261 0.000 2.472 150 Q HA 0.742 5.083 4.340 0.001 0.000 0.281 150 Q C -1.566 174.179 176.000 -0.425 0.000 0.997 150 Q CA -1.134 54.500 55.803 -0.282 0.000 0.828 150 Q CB 2.684 31.319 28.738 -0.172 0.000 1.443 150 Q HN 0.556 nan 8.270 nan 0.000 0.390 151 K N 1.081 121.228 120.400 -0.421 0.000 2.622 151 K HA 0.377 4.698 4.320 0.001 0.000 0.273 151 K C -1.375 175.030 176.600 -0.325 0.000 0.957 151 K CA -0.593 55.391 56.287 -0.504 0.000 0.861 151 K CB 1.100 33.185 32.500 -0.690 0.000 1.405 151 K HN 0.610 nan 8.250 nan 0.000 0.406 152 F N 1.311 121.163 119.950 -0.163 0.000 3.084 152 F HA -0.214 4.314 4.527 0.001 0.000 0.286 152 F C 0.983 176.685 175.800 -0.163 0.000 0.855 152 F CA 1.652 59.569 58.000 -0.138 0.000 1.091 152 F CB -1.935 36.993 39.000 -0.121 0.000 1.177 152 F HN 0.969 nan 8.300 nan 0.000 0.542 153 G N 0.117 108.855 108.800 -0.104 0.000 2.143 153 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 153 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 153 G C 0.249 174.995 174.900 -0.257 0.000 0.991 153 G CA 0.333 45.326 45.100 -0.177 0.000 0.689 153 G HN 0.964 nan 8.290 nan 0.000 0.522 154 R N -1.653 118.694 120.500 -0.256 0.000 2.808 154 R HA 0.650 4.991 4.340 0.001 0.000 0.272 154 R C -0.343 175.782 176.300 -0.292 0.000 0.995 154 R CA -1.476 54.453 56.100 -0.285 0.000 0.917 154 R CB 1.105 31.335 30.300 -0.116 0.000 1.217 154 R HN 0.134 nan 8.270 nan 0.000 0.471 155 W N 1.835 123.069 121.300 -0.110 0.000 2.170 155 W HA 0.388 5.048 4.660 0.001 0.000 0.336 155 W C -0.142 176.262 176.519 -0.191 0.000 1.283 155 W CA -0.640 56.618 57.345 -0.144 0.000 1.224 155 W CB 0.694 30.102 29.460 -0.087 0.000 1.132 155 W HN 0.179 nan 8.180 nan 0.000 0.571 156 L N 2.552 123.768 121.223 -0.011 0.000 2.370 156 L HA 0.403 4.744 4.340 0.001 0.000 0.266 156 L C -0.680 176.187 176.870 -0.005 0.000 1.002 156 L CA -1.184 53.545 54.840 -0.186 0.000 0.818 156 L CB 1.673 43.258 42.059 -0.790 0.000 1.325 156 L HN 0.249 nan 8.230 nan 0.000 0.418 157 D N 1.991 122.462 120.400 0.118 0.000 2.163 157 D HA 0.562 5.202 4.640 0.001 0.000 0.248 157 D C -0.882 175.598 176.300 0.300 0.000 1.035 157 D CA -0.262 53.838 54.000 0.167 0.000 0.872 157 D CB 2.603 43.455 40.800 0.085 0.000 1.183 157 D HN 0.061 nan 8.370 nan 0.000 0.445 158 L N 1.078 122.405 121.223 0.172 0.000 2.329 158 L HA 0.472 4.812 4.340 0.001 0.000 0.279 158 L C -0.557 176.193 176.870 -0.199 0.000 1.014 158 L CA -0.095 54.712 54.840 -0.055 0.000 0.814 158 L CB 1.994 43.883 42.059 -0.282 0.000 1.257 158 L HN 0.225 nan 8.230 nan 0.000 0.424 159 T N 5.090 119.501 114.554 -0.239 0.000 2.792 159 T HA 0.501 4.852 4.350 0.001 0.000 0.280 159 T C -0.635 173.924 174.700 -0.235 0.000 0.990 159 T CA -0.011 61.981 62.100 -0.179 0.000 0.960 159 T CB 0.385 69.198 68.868 -0.092 0.000 0.939 159 T HN 0.274 nan 8.240 nan 0.000 0.439 160 F N 3.057 122.969 119.950 -0.064 0.000 2.421 160 F HA 0.625 5.153 4.527 0.001 0.000 0.337 160 F C 0.506 176.251 175.800 -0.091 0.000 1.105 160 F CA -1.016 56.928 58.000 -0.093 0.000 1.049 160 F CB 1.309 40.289 39.000 -0.033 0.000 1.139 160 F HN 0.186 nan 8.300 nan 0.000 0.479 161 M N 3.518 123.187 119.600 0.115 0.000 2.518 161 M HA 0.401 4.881 4.480 0.001 0.000 0.300 161 M C -1.207 175.201 176.300 0.179 0.000 1.175 161 M CA -0.735 54.627 55.300 0.104 0.000 0.890 161 M CB 2.915 35.526 32.600 0.018 0.000 1.710 161 M HN 0.598 nan 8.290 nan 0.000 0.453 162 Q N 1.811 121.742 119.800 0.219 0.000 2.416 162 Q HA 0.832 5.173 4.340 0.001 0.000 0.281 162 Q C -2.100 173.826 176.000 -0.124 0.000 1.067 162 Q CA -1.159 54.703 55.803 0.099 0.000 0.809 162 Q CB 2.925 31.588 28.738 -0.125 0.000 1.418 162 Q HN 0.635 nan 8.270 nan 0.000 0.411 163 L N 2.143 123.104 121.223 -0.436 0.000 2.406 163 L HA 0.495 4.836 4.340 0.001 0.000 0.272 163 L C -1.529 175.074 176.870 -0.444 0.000 0.980 163 L CA -0.372 54.061 54.840 -0.678 0.000 0.831 163 L CB 2.021 43.242 42.059 -1.396 0.000 1.253 163 L HN 0.836 nan 8.230 nan 0.000 0.406 164 N N 4.990 123.471 118.700 -0.365 0.000 2.411 164 N HA 0.172 4.913 4.740 0.001 0.000 0.259 164 N C 0.616 175.915 175.510 -0.351 0.000 1.103 164 N CA 0.007 52.823 53.050 -0.389 0.000 0.954 164 N CB 0.969 39.254 38.487 -0.337 0.000 1.085 164 N HN 0.842 nan 8.380 nan 0.000 0.485 165 L N 1.628 122.641 121.223 -0.350 0.000 2.395 165 L HA 0.101 4.442 4.340 0.001 0.000 0.218 165 L C 0.390 177.165 176.870 -0.159 0.000 1.130 165 L CA 0.652 55.354 54.840 -0.230 0.000 0.826 165 L CB -0.010 41.942 42.059 -0.179 0.000 0.941 165 L HN 0.445 nan 8.230 nan 0.000 0.451 166 D N -0.930 119.362 120.400 -0.181 0.000 2.978 166 D HA 0.105 4.746 4.640 0.001 0.000 0.268 166 D C -1.875 174.418 176.300 -0.011 0.000 1.252 166 D CA -1.218 52.754 54.000 -0.046 0.000 0.771 166 D CB 0.844 41.683 40.800 0.065 0.000 1.361 166 D HN -0.148 nan 8.370 nan 0.000 0.558 167 P HA -0.108 nan 4.420 nan 0.000 0.228 167 P C 1.046 178.359 177.300 0.022 0.000 1.151 167 P CA 0.955 64.037 63.100 -0.031 0.000 0.770 167 P CB -0.008 31.650 31.700 -0.069 0.000 0.786 168 T N -4.300 110.267 114.554 0.022 0.000 3.081 168 T HA 0.078 4.429 4.350 0.001 0.000 0.250 168 T C 1.092 175.811 174.700 0.031 0.000 1.100 168 T CA -0.243 61.869 62.100 0.019 0.000 1.038 168 T CB -0.323 68.548 68.868 0.005 0.000 0.962 168 T HN -0.006 nan 8.240 nan 0.000 0.516 169 R N 1.815 122.354 120.500 0.065 0.000 2.272 169 R HA 0.311 4.652 4.340 0.001 0.000 0.334 169 R C 1.388 177.698 176.300 0.016 0.000 1.117 169 R CA -0.005 56.119 56.100 0.039 0.000 0.966 169 R CB 0.231 30.560 30.300 0.048 0.000 1.049 169 R HN 0.221 nan 8.270 nan 0.000 0.477 170 S N 2.691 118.388 115.700 -0.007 0.000 2.399 170 S HA -0.021 4.449 4.470 0.001 0.000 0.231 170 S C 0.368 174.938 174.600 -0.050 0.000 1.022 170 S CA 1.264 59.454 58.200 -0.018 0.000 0.983 170 S CB 0.151 63.342 63.200 -0.015 0.000 0.803 170 S HN 0.709 nan 8.310 nan 0.000 0.480 171 A N 0.889 123.665 122.820 -0.074 0.000 2.587 171 A HA 0.733 5.054 4.320 0.001 0.000 0.293 171 A C -2.683 174.821 177.584 -0.132 0.000 1.087 171 A CA -1.536 50.442 52.037 -0.098 0.000 0.692 171 A CB 0.686 19.648 19.000 -0.064 0.000 1.291 171 A HN 0.337 nan 8.150 nan 0.000 0.407 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.013 63.100 -0.146 0.000 0.800 172 P CB 0.000 31.623 31.700 -0.129 0.000 0.726