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 3izb_1_S DATA FIRST_RESID 1 DATA SEQUENCE MPGVSVRDVA AQDFINAYAS FLQRQGKLEV PGYVDIVKTS SGNEMPPQDA DATA SEQUENCE EGWFYKRAAS VARHIYMRKQ VGVGKLNKLY GGAKSRGVRP YKHIDASGSI DATA SEQUENCE NRKVLQALEK IGIVEISPKG GRRISENGQR DLDRIAAQTL EEDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 P HA -0.081 nan 4.420 nan 0.000 0.216 2 P C 1.444 178.717 177.300 -0.046 0.000 1.157 2 P CA 2.725 65.816 63.100 -0.014 0.000 0.880 2 P CB -0.310 31.385 31.700 -0.008 0.000 0.791 3 G N -0.484 108.291 108.800 -0.042 0.000 2.402 3 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 3 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 3 G C 1.712 176.587 174.900 -0.042 0.000 1.162 3 G CA 0.862 45.928 45.100 -0.056 0.000 0.777 3 G HN 0.366 nan 8.290 nan 0.000 0.539 4 V N 0.575 120.484 119.914 -0.009 0.000 2.407 4 V HA -0.117 4.003 4.120 0.000 0.000 0.248 4 V C 2.671 178.741 176.094 -0.040 0.000 1.055 4 V CA 2.866 65.169 62.300 0.005 0.000 1.049 4 V CB -0.297 31.526 31.823 0.001 0.000 0.662 4 V HN 0.353 nan 8.190 nan 0.000 0.455 5 S N -0.731 114.926 115.700 -0.072 0.000 2.465 5 S HA -0.136 4.334 4.470 0.000 0.000 0.241 5 S C 1.800 176.210 174.600 -0.315 0.000 1.000 5 S CA 1.651 59.780 58.200 -0.118 0.000 0.964 5 S CB -0.503 62.671 63.200 -0.044 0.000 0.763 5 S HN 0.602 nan 8.310 nan 0.000 0.512 6 V N 1.889 121.554 119.914 -0.415 0.000 2.295 6 V HA -0.120 4.000 4.120 0.000 0.000 0.246 6 V C 2.935 178.682 176.094 -0.579 0.000 1.049 6 V CA 1.669 63.497 62.300 -0.787 0.000 1.024 6 V CB -0.698 30.599 31.823 -0.877 0.000 0.648 6 V HN 0.359 nan 8.190 nan 0.000 0.447 7 R N 1.188 121.605 120.500 -0.138 0.000 2.062 7 R HA -0.086 4.254 4.340 0.000 0.000 0.231 7 R C 1.160 177.398 176.300 -0.104 0.000 1.136 7 R CA 1.778 57.871 56.100 -0.012 0.000 0.948 7 R CB -0.721 29.610 30.300 0.053 0.000 0.845 7 R HN 0.810 nan 8.270 nan 0.000 0.430 8 D N -0.091 120.243 120.400 -0.110 0.000 3.123 8 D HA 0.113 4.753 4.640 0.000 0.000 0.305 8 D C -0.106 176.164 176.300 -0.050 0.000 1.373 8 D CA -0.560 53.401 54.000 -0.065 0.000 0.889 8 D CB -0.079 40.700 40.800 -0.035 0.000 1.070 8 D HN -0.045 nan 8.370 nan 0.000 0.494 9 V N -3.111 116.764 119.914 -0.064 0.000 2.864 9 V HA 0.912 5.032 4.120 0.000 0.000 0.314 9 V C 0.387 176.506 176.094 0.042 0.000 1.073 9 V CA -1.432 60.879 62.300 0.019 0.000 0.956 9 V CB 1.314 33.194 31.823 0.095 0.000 1.023 9 V HN 0.301 nan 8.190 nan 0.000 0.435 10 A N 2.541 125.399 122.820 0.063 0.000 2.548 10 A HA 0.545 4.865 4.320 0.000 0.000 0.247 10 A C 1.638 179.293 177.584 0.118 0.000 1.067 10 A CA 0.452 52.534 52.037 0.075 0.000 0.757 10 A CB -0.011 19.027 19.000 0.063 0.000 0.996 10 A HN 2.109 nan 8.150 nan 0.000 0.504 11 A N 2.455 125.349 122.820 0.123 0.000 1.940 11 A HA -0.256 4.064 4.320 0.000 0.000 0.219 11 A C 2.061 179.751 177.584 0.176 0.000 1.176 11 A CA 1.983 54.122 52.037 0.169 0.000 0.631 11 A CB -0.655 18.435 19.000 0.151 0.000 0.814 11 A HN 1.033 nan 8.150 nan 0.000 0.446 12 Q N -0.515 119.356 119.800 0.119 0.000 2.084 12 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 12 Q C 1.636 177.678 176.000 0.071 0.000 0.978 12 Q CA 1.822 57.673 55.803 0.080 0.000 0.844 12 Q CB -0.570 28.205 28.738 0.061 0.000 0.898 12 Q HN 0.600 nan 8.270 nan 0.000 0.426 13 D N -0.482 119.972 120.400 0.090 0.000 2.194 13 D HA -0.122 4.518 4.640 0.000 0.000 0.204 13 D C 1.405 177.757 176.300 0.086 0.000 0.964 13 D CA 0.477 54.520 54.000 0.073 0.000 0.846 13 D CB -0.082 40.770 40.800 0.087 0.000 0.962 13 D HN 0.258 nan 8.370 nan 0.000 0.490 14 F N 0.948 120.923 119.950 0.042 0.000 2.113 14 F HA -0.063 4.464 4.527 0.000 0.000 0.297 14 F C 1.964 177.824 175.800 0.099 0.000 1.103 14 F CA 1.373 59.403 58.000 0.049 0.000 1.248 14 F CB -0.483 38.527 39.000 0.016 0.000 0.999 14 F HN 0.124 nan 8.300 nan 0.000 0.475 15 I N -0.684 119.916 120.570 0.051 0.000 2.252 15 I HA -0.222 3.948 4.170 0.000 0.000 0.245 15 I C 2.151 178.252 176.117 -0.027 0.000 1.102 15 I CA 1.852 63.176 61.300 0.041 0.000 1.385 15 I CB -1.623 36.416 38.000 0.065 0.000 1.064 15 I HN 0.220 nan 8.210 nan 0.000 0.414 16 N N 1.685 120.360 118.700 -0.042 0.000 2.120 16 N HA -0.196 4.544 4.740 0.000 0.000 0.188 16 N C 1.907 177.370 175.510 -0.078 0.000 1.024 16 N CA 1.872 54.885 53.050 -0.061 0.000 0.852 16 N CB -0.069 38.392 38.487 -0.044 0.000 1.003 16 N HN 0.561 nan 8.380 nan 0.000 0.424 17 A N -0.035 122.732 122.820 -0.089 0.000 1.898 17 A HA -0.163 4.157 4.320 0.000 0.000 0.216 17 A C 2.100 179.715 177.584 0.052 0.000 1.181 17 A CA 0.941 52.942 52.037 -0.060 0.000 0.620 17 A CB -0.975 17.966 19.000 -0.098 0.000 0.819 17 A HN 0.535 nan 8.150 nan 0.000 0.442 18 Y N 0.626 120.808 120.300 -0.196 0.000 2.263 18 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 18 Y C 2.620 178.550 175.900 0.049 0.000 1.130 18 Y CA 0.561 58.623 58.100 -0.064 0.000 1.179 18 Y CB -0.791 37.481 38.460 -0.313 0.000 0.998 18 Y HN 0.300 nan 8.280 nan 0.000 0.532 19 A N -1.125 121.624 122.820 -0.120 0.000 1.940 19 A HA -0.211 4.109 4.320 0.000 0.000 0.219 19 A C 2.570 180.057 177.584 -0.162 0.000 1.176 19 A CA 1.939 53.868 52.037 -0.180 0.000 0.631 19 A CB -1.276 17.646 19.000 -0.129 0.000 0.814 19 A HN 0.462 nan 8.150 nan 0.000 0.446 20 S N -1.335 114.241 115.700 -0.205 0.000 2.382 20 S HA -0.120 4.350 4.470 0.000 0.000 0.228 20 S C 1.688 176.087 174.600 -0.336 0.000 1.027 20 S CA 1.423 59.447 58.200 -0.294 0.000 0.991 20 S CB -0.558 62.405 63.200 -0.395 0.000 0.823 20 S HN 0.515 nan 8.310 nan 0.000 0.469 21 F N 1.504 121.397 119.950 -0.094 0.000 2.146 21 F HA 0.042 4.569 4.527 0.000 0.000 0.298 21 F C 2.089 177.821 175.800 -0.112 0.000 1.096 21 F CA 0.883 58.844 58.000 -0.065 0.000 1.275 21 F CB -0.364 38.648 39.000 0.020 0.000 1.008 21 F HN 0.168 nan 8.300 nan 0.000 0.480 22 L N -0.179 120.999 121.223 -0.074 0.000 2.131 22 L HA -0.230 4.110 4.340 0.000 0.000 0.210 22 L C 2.651 179.531 176.870 0.016 0.000 1.092 22 L CA 1.035 55.803 54.840 -0.120 0.000 0.759 22 L CB -0.692 41.198 42.059 -0.282 0.000 0.903 22 L HN 0.227 nan 8.230 nan 0.000 0.435 23 Q N 0.983 120.813 119.800 0.050 0.000 2.181 23 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 23 Q C 2.219 178.263 176.000 0.073 0.000 0.980 23 Q CA 1.567 57.437 55.803 0.111 0.000 0.862 23 Q CB -0.004 28.746 28.738 0.019 0.000 0.905 23 Q HN 0.510 nan 8.270 nan 0.000 0.429 24 R N 0.350 120.873 120.500 0.039 0.000 2.105 24 R HA -0.095 4.245 4.340 0.000 0.000 0.239 24 R C 0.843 177.170 176.300 0.046 0.000 1.135 24 R CA 0.608 56.733 56.100 0.042 0.000 0.967 24 R CB -0.294 30.040 30.300 0.058 0.000 0.861 24 R HN 0.442 nan 8.270 nan 0.000 0.442 25 Q N -0.096 119.732 119.800 0.046 0.000 2.326 25 Q HA -0.047 4.293 4.340 0.000 0.000 0.314 25 Q C 1.335 177.354 176.000 0.031 0.000 1.091 25 Q CA 0.193 56.018 55.803 0.037 0.000 0.974 25 Q CB 0.397 29.152 28.738 0.029 0.000 1.220 25 Q HN 0.348 nan 8.270 nan 0.000 0.398 26 G N 2.749 111.563 108.800 0.024 0.000 2.422 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 26 G C 0.761 175.664 174.900 0.005 0.000 1.140 26 G CA 0.448 45.558 45.100 0.016 0.000 0.775 26 G HN 0.326 nan 8.290 nan 0.000 0.545 27 K N 0.201 120.603 120.400 0.003 0.000 2.592 27 K HA 0.192 4.513 4.320 0.000 0.000 0.241 27 K C 1.374 177.943 176.600 -0.051 0.000 1.108 27 K CA 0.019 56.301 56.287 -0.008 0.000 1.213 27 K CB -1.027 31.485 32.500 0.020 0.000 1.607 27 K HN 0.262 nan 8.250 nan 0.000 0.509 28 L N -0.470 120.701 121.223 -0.087 0.000 4.351 28 L HA -0.200 4.141 4.340 0.000 0.000 0.410 28 L C -0.837 175.766 176.870 -0.445 0.000 1.150 28 L CA 0.121 54.786 54.840 -0.292 0.000 0.961 28 L CB -2.058 39.860 42.059 -0.235 0.000 2.130 28 L HN 0.353 nan 8.230 nan 0.000 0.787 29 E N 0.701 120.727 120.200 -0.291 0.000 2.265 29 E HA 0.244 4.594 4.350 0.000 0.000 0.272 29 E C 1.100 177.498 176.600 -0.337 0.000 1.067 29 E CA 0.411 56.676 56.400 -0.224 0.000 0.900 29 E CB 0.946 30.581 29.700 -0.108 0.000 1.017 29 E HN 0.293 nan 8.360 nan 0.000 0.431 30 V N 0.960 120.698 119.914 -0.294 0.000 3.563 30 V HA 0.196 4.316 4.120 0.000 0.000 0.299 30 V C -1.968 174.118 176.094 -0.013 0.000 1.290 30 V CA -1.177 60.996 62.300 -0.211 0.000 1.201 30 V CB -0.746 30.983 31.823 -0.157 0.000 1.045 30 V HN 0.392 nan 8.190 nan 0.000 0.425 31 P HA 0.196 nan 4.420 nan 0.000 0.250 31 P C 1.367 178.669 177.300 0.003 0.000 1.198 31 P CA 1.836 64.964 63.100 0.046 0.000 1.118 31 P CB -0.124 31.617 31.700 0.068 0.000 1.208 32 G N 2.178 110.958 108.800 -0.034 0.000 2.216 32 G HA2 -0.396 3.564 3.960 0.000 0.000 0.269 32 G HA3 -0.396 3.564 3.960 0.000 0.000 0.269 32 G C 0.988 175.834 174.900 -0.090 0.000 0.981 32 G CA 0.460 45.512 45.100 -0.080 0.000 0.658 32 G HN 0.395 nan 8.290 nan 0.000 0.539 33 Y N 0.466 120.719 120.300 -0.078 0.000 2.224 33 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 33 Y C 3.050 178.883 175.900 -0.112 0.000 1.146 33 Y CA 1.858 59.905 58.100 -0.090 0.000 1.182 33 Y CB -0.471 37.925 38.460 -0.107 0.000 0.983 33 Y HN 0.469 nan 8.280 nan 0.000 0.524 34 V N -2.217 117.726 119.914 0.048 0.000 2.594 34 V HA -0.222 3.898 4.120 0.000 0.000 0.253 34 V C 1.470 177.542 176.094 -0.036 0.000 1.069 34 V CA 2.064 64.329 62.300 -0.059 0.000 1.082 34 V CB -0.578 31.201 31.823 -0.073 0.000 0.680 34 V HN 0.195 nan 8.190 nan 0.000 0.469 35 D N 0.962 121.355 120.400 -0.011 0.000 2.182 35 D HA -0.085 4.555 4.640 0.000 0.000 0.201 35 D C 1.996 178.293 176.300 -0.006 0.000 0.986 35 D CA 1.761 55.758 54.000 -0.005 0.000 0.847 35 D CB -0.299 40.488 40.800 -0.022 0.000 0.942 35 D HN 0.556 nan 8.370 nan 0.000 0.467 36 I N -0.460 120.102 120.570 -0.013 0.000 2.113 36 I HA -0.143 4.027 4.170 0.000 0.000 0.238 36 I C 0.773 176.889 176.117 -0.000 0.000 1.070 36 I CA 0.697 61.992 61.300 -0.009 0.000 1.332 36 I CB 0.185 38.178 38.000 -0.012 0.000 1.044 36 I HN -0.144 nan 8.210 nan 0.000 0.402 37 V N 0.566 120.477 119.914 -0.005 0.000 3.625 37 V HA -0.005 4.115 4.120 0.000 0.000 0.234 37 V C 0.217 176.302 176.094 -0.016 0.000 1.619 37 V CA -0.505 61.799 62.300 0.007 0.000 0.966 37 V CB 1.013 32.847 31.823 0.018 0.000 1.056 37 V HN 0.136 nan 8.190 nan 0.000 0.505 38 K N 2.425 122.801 120.400 -0.040 0.000 2.147 38 K HA 0.142 4.462 4.320 0.000 0.000 0.205 38 K C 0.973 177.554 176.600 -0.031 0.000 1.049 38 K CA 2.169 58.390 56.287 -0.110 0.000 0.936 38 K CB -0.078 32.206 32.500 -0.361 0.000 0.722 38 K HN 0.870 nan 8.250 nan 0.000 0.446 39 T N -2.780 111.799 114.554 0.042 0.000 2.551 39 T HA 0.118 4.468 4.350 0.000 0.000 0.249 39 T C 0.995 175.709 174.700 0.023 0.000 0.851 39 T CA -0.137 61.997 62.100 0.057 0.000 1.149 39 T CB 0.627 69.577 68.868 0.137 0.000 1.456 39 T HN -0.053 nan 8.240 nan 0.000 0.514 40 S N 0.175 115.890 115.700 0.025 0.000 2.414 40 S HA -0.134 4.336 4.470 0.000 0.000 0.225 40 S C 1.736 176.354 174.600 0.030 0.000 1.041 40 S CA 2.653 60.868 58.200 0.024 0.000 1.114 40 S CB -0.572 62.721 63.200 0.154 0.000 1.064 40 S HN 0.581 nan 8.310 nan 0.000 0.420 41 S N -2.663 113.078 115.700 0.068 0.000 2.660 41 S HA 0.295 4.765 4.470 0.000 0.000 0.262 41 S C 0.785 175.424 174.600 0.065 0.000 1.006 41 S CA 0.441 58.679 58.200 0.064 0.000 1.174 41 S CB -0.001 63.244 63.200 0.076 0.000 0.939 41 S HN 0.625 nan 8.310 nan 0.000 0.438 42 G N 2.268 111.113 108.800 0.076 0.000 3.959 42 G HA2 0.274 4.234 3.960 0.000 0.000 0.298 42 G HA3 0.274 4.234 3.960 0.000 0.000 0.298 42 G C -0.355 174.590 174.900 0.074 0.000 1.211 42 G CA -0.293 44.847 45.100 0.067 0.000 1.001 42 G HN 0.295 nan 8.290 nan 0.000 0.561 43 N N 1.119 119.871 118.700 0.086 0.000 2.589 43 N HA 0.234 4.974 4.740 0.000 0.000 0.232 43 N C -0.446 175.138 175.510 0.122 0.000 1.015 43 N CA -0.168 52.956 53.050 0.124 0.000 0.931 43 N CB 0.642 39.231 38.487 0.169 0.000 1.150 43 N HN 0.057 nan 8.380 nan 0.000 0.512 44 E N 2.111 122.380 120.200 0.115 0.000 2.299 44 E HA 0.260 4.610 4.350 0.000 0.000 0.260 44 E C 0.924 177.618 176.600 0.156 0.000 0.944 44 E CA -0.607 55.869 56.400 0.127 0.000 0.815 44 E CB 1.116 30.863 29.700 0.078 0.000 1.252 44 E HN 0.419 nan 8.360 nan 0.000 0.418 45 M N 0.061 119.762 119.600 0.168 0.000 2.460 45 M HA 0.005 4.485 4.480 0.000 0.000 0.263 45 M C -1.129 175.240 176.300 0.114 0.000 1.071 45 M CA 0.541 55.949 55.300 0.180 0.000 1.096 45 M CB -1.896 30.806 32.600 0.170 0.000 1.408 45 M HN 0.162 nan 8.290 nan 0.000 0.463 46 P HA -0.050 nan 4.420 nan 0.000 0.220 46 P C -1.172 176.141 177.300 0.022 0.000 1.148 46 P CA 1.230 64.355 63.100 0.042 0.000 0.803 46 P CB -1.240 30.476 31.700 0.027 0.000 0.782 47 P HA -0.106 nan 4.420 nan 0.000 0.237 47 P C 1.444 178.729 177.300 -0.025 0.000 1.178 47 P CA 0.798 63.890 63.100 -0.013 0.000 0.766 47 P CB -0.621 31.072 31.700 -0.013 0.000 0.876 48 Q N 0.030 119.846 119.800 0.026 0.000 2.181 48 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 48 Q C 1.601 177.576 176.000 -0.042 0.000 0.980 48 Q CA 1.690 57.517 55.803 0.040 0.000 0.862 48 Q CB -0.925 27.938 28.738 0.208 0.000 0.905 48 Q HN 0.084 nan 8.270 nan 0.000 0.429 49 D N 0.957 121.307 120.400 -0.084 0.000 2.104 49 D HA -0.165 4.475 4.640 0.000 0.000 0.194 49 D C 1.915 177.925 176.300 -0.483 0.000 0.994 49 D CA 1.977 55.837 54.000 -0.233 0.000 0.830 49 D CB -0.323 40.397 40.800 -0.134 0.000 0.959 49 D HN 0.422 nan 8.370 nan 0.000 0.452 50 A N -0.292 122.345 122.820 -0.306 0.000 1.858 50 A HA -0.075 4.245 4.320 0.000 0.000 0.216 50 A C 0.745 178.109 177.584 -0.366 0.000 1.190 50 A CA 1.412 53.263 52.037 -0.310 0.000 0.617 50 A CB -0.088 18.797 19.000 -0.191 0.000 0.827 50 A HN 0.351 nan 8.150 nan 0.000 0.443 51 E N -1.693 118.338 120.200 -0.281 0.000 2.934 51 E HA 0.361 4.711 4.350 0.000 0.000 0.343 51 E C 0.224 176.721 176.600 -0.170 0.000 1.148 51 E CA 0.008 56.281 56.400 -0.212 0.000 0.803 51 E CB 0.767 30.375 29.700 -0.154 0.000 1.541 51 E HN 0.410 nan 8.360 nan 0.000 0.380 52 G N 0.631 109.357 108.800 -0.123 0.000 3.229 52 G HA2 -0.030 3.930 3.960 0.000 0.000 0.165 52 G HA3 -0.030 3.930 3.960 0.000 0.000 0.165 52 G C 0.547 175.257 174.900 -0.318 0.000 1.753 52 G CA -0.203 44.815 45.100 -0.136 0.000 1.054 52 G HN 0.442 nan 8.290 nan 0.000 0.544 53 W N 0.071 121.437 121.300 0.109 0.000 2.309 53 W HA -0.051 4.609 4.660 0.000 0.000 0.326 53 W C 2.360 178.930 176.519 0.084 0.000 1.222 53 W CA 2.231 59.638 57.345 0.102 0.000 1.237 53 W CB -0.666 28.884 29.460 0.150 0.000 1.180 53 W HN 0.208 nan 8.180 nan 0.000 0.456 54 F N -1.030 118.678 119.950 -0.404 0.000 2.118 54 F HA -0.140 4.387 4.527 0.000 0.000 0.293 54 F C 2.083 177.824 175.800 -0.099 0.000 1.102 54 F CA 1.909 59.931 58.000 0.038 0.000 1.247 54 F CB -1.157 37.978 39.000 0.225 0.000 1.017 54 F HN -0.084 nan 8.300 nan 0.000 0.475 55 Y N 0.504 120.688 120.300 -0.194 0.000 2.243 55 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 55 Y C 2.538 178.236 175.900 -0.337 0.000 1.124 55 Y CA 1.423 59.377 58.100 -0.243 0.000 1.159 55 Y CB -0.831 37.574 38.460 -0.090 0.000 1.008 55 Y HN -0.043 nan 8.280 nan 0.000 0.527 56 K N 0.086 120.391 120.400 -0.158 0.000 2.097 56 K HA -0.230 4.090 4.320 0.000 0.000 0.206 56 K C 2.258 178.653 176.600 -0.342 0.000 1.049 56 K CA 1.190 57.339 56.287 -0.229 0.000 0.933 56 K CB -0.052 32.318 32.500 -0.216 0.000 0.717 56 K HN 0.020 nan 8.250 nan 0.000 0.442 57 R N 0.755 120.962 120.500 -0.487 0.000 2.096 57 R HA -0.090 4.250 4.340 0.000 0.000 0.235 57 R C 1.834 177.894 176.300 -0.400 0.000 1.127 57 R CA 1.717 57.511 56.100 -0.510 0.000 0.968 57 R CB -0.522 29.519 30.300 -0.431 0.000 0.861 57 R HN 0.220 nan 8.270 nan 0.000 0.440 58 A N -0.023 122.531 122.820 -0.443 0.000 1.898 58 A HA -0.002 4.318 4.320 0.000 0.000 0.216 58 A C 2.347 179.835 177.584 -0.161 0.000 1.181 58 A CA 1.663 53.502 52.037 -0.330 0.000 0.620 58 A CB -0.997 17.702 19.000 -0.502 0.000 0.819 58 A HN 0.468 nan 8.150 nan 0.000 0.442 59 A N -0.505 122.221 122.820 -0.156 0.000 1.898 59 A HA 0.148 4.469 4.320 0.000 0.000 0.216 59 A C 2.594 180.342 177.584 0.273 0.000 1.181 59 A CA 2.307 54.356 52.037 0.020 0.000 0.620 59 A CB -1.194 17.775 19.000 -0.052 0.000 0.819 59 A HN 0.826 nan 8.150 nan 0.000 0.442 60 S N 0.037 115.766 115.700 0.049 0.000 2.368 60 S HA -0.014 4.456 4.470 0.000 0.000 0.224 60 S C 2.094 176.649 174.600 -0.075 0.000 1.029 60 S CA 2.161 60.350 58.200 -0.018 0.000 0.988 60 S CB -1.179 61.959 63.200 -0.102 0.000 0.838 60 S HN 1.056 nan 8.310 nan 0.000 0.462 61 V N -1.173 118.678 119.914 -0.105 0.000 2.515 61 V HA 0.124 4.244 4.120 0.000 0.000 0.250 61 V C 2.564 178.702 176.094 0.073 0.000 1.058 61 V CA 1.362 63.620 62.300 -0.070 0.000 1.064 61 V CB -1.448 30.363 31.823 -0.021 0.000 0.675 61 V HN 0.512 nan 8.190 nan 0.000 0.461 62 A N 1.798 124.679 122.820 0.103 0.000 1.908 62 A HA -0.236 4.084 4.320 0.000 0.000 0.218 62 A C 2.388 180.051 177.584 0.133 0.000 1.181 62 A CA 2.443 54.568 52.037 0.147 0.000 0.627 62 A CB -0.637 18.521 19.000 0.263 0.000 0.818 62 A HN 0.671 nan 8.150 nan 0.000 0.445 63 R N -0.462 120.128 120.500 0.150 0.000 2.081 63 R HA -0.139 4.201 4.340 0.000 0.000 0.235 63 R C 1.891 178.327 176.300 0.226 0.000 1.131 63 R CA 2.330 58.527 56.100 0.163 0.000 0.960 63 R CB -1.215 29.245 30.300 0.266 0.000 0.856 63 R HN 0.748 nan 8.270 nan 0.000 0.436 64 H N -0.560 118.580 119.070 0.116 0.000 2.321 64 H HA -0.050 4.506 4.556 0.000 0.000 0.300 64 H C 2.119 177.501 175.328 0.091 0.000 1.087 64 H CA 1.346 57.457 56.048 0.104 0.000 1.319 64 H CB -0.013 29.826 29.762 0.129 0.000 1.379 64 H HN 0.188 nan 8.280 nan 0.000 0.501 65 I N 0.494 121.209 120.570 0.242 0.000 2.208 65 I HA -0.354 3.816 4.170 0.000 0.000 0.245 65 I C 2.257 178.456 176.117 0.137 0.000 1.097 65 I CA 1.143 62.542 61.300 0.165 0.000 1.363 65 I CB -0.152 37.932 38.000 0.141 0.000 1.051 65 I HN 0.279 nan 8.210 nan 0.000 0.413 66 Y N 1.186 121.493 120.300 0.012 0.000 2.081 66 Y HA -0.373 4.177 4.550 0.000 0.000 0.280 66 Y C 2.484 178.364 175.900 -0.034 0.000 1.163 66 Y CA 2.355 60.437 58.100 -0.030 0.000 1.135 66 Y CB -0.112 38.303 38.460 -0.076 0.000 0.970 66 Y HN 0.114 nan 8.280 nan 0.000 0.498 67 M N -0.286 119.308 119.600 -0.009 0.000 2.099 67 M HA -0.094 4.386 4.480 0.000 0.000 0.262 67 M C 1.719 177.961 176.300 -0.097 0.000 1.067 67 M CA 1.511 56.758 55.300 -0.087 0.000 1.124 67 M CB -0.394 32.196 32.600 -0.017 0.000 1.353 67 M HN 0.135 nan 8.290 nan 0.000 0.410 68 R N 1.175 121.650 120.500 -0.041 0.000 0.931 68 R HA 0.294 4.634 4.340 0.000 0.000 0.071 68 R C 0.194 176.470 176.300 -0.039 0.000 0.967 68 R CA 0.028 56.104 56.100 -0.040 0.000 2.105 68 R CB -0.054 30.235 30.300 -0.019 0.000 0.777 68 R HN 0.181 nan 8.270 nan 0.000 0.745 69 K N -0.673 119.722 120.400 -0.009 0.000 8.543 69 K HA -0.139 4.181 4.320 0.000 0.000 1.056 69 K C -1.309 175.288 176.600 -0.005 0.000 1.759 69 K CA -0.188 56.100 56.287 0.003 0.000 1.044 69 K CB -1.073 31.427 32.500 0.001 0.000 1.949 69 K HN 0.302 nan 8.250 nan 0.000 0.368 70 Q N 0.162 119.960 119.800 -0.003 0.000 2.584 70 Q HA 0.551 4.891 4.340 0.000 0.000 0.235 70 Q C 0.496 176.505 176.000 0.014 0.000 1.079 70 Q CA 0.236 56.044 55.803 0.009 0.000 0.977 70 Q CB 0.703 29.444 28.738 0.005 0.000 1.293 70 Q HN 0.492 nan 8.270 nan 0.000 0.553 71 V N -2.556 117.371 119.914 0.023 0.000 5.000 71 V HA 0.926 5.046 4.120 0.000 0.000 0.311 71 V C 0.002 176.115 176.094 0.031 0.000 1.608 71 V CA -0.319 62.002 62.300 0.035 0.000 0.814 71 V CB 1.055 32.913 31.823 0.059 0.000 1.241 71 V HN 0.927 nan 8.190 nan 0.000 0.451 72 G N -0.797 108.026 108.800 0.040 0.000 2.362 72 G HA2 0.403 4.363 3.960 0.000 0.000 0.288 72 G HA3 0.403 4.363 3.960 0.000 0.000 0.288 72 G C 0.204 175.128 174.900 0.041 0.000 1.305 72 G CA 0.535 45.655 45.100 0.033 0.000 0.910 72 G HN 1.637 nan 8.290 nan 0.000 0.518 73 V N -1.326 118.608 119.914 0.033 0.000 2.358 73 V HA 0.215 4.335 4.120 0.000 0.000 0.246 73 V C 2.640 178.756 176.094 0.038 0.000 1.047 73 V CA 3.015 65.337 62.300 0.036 0.000 1.035 73 V CB -1.231 30.604 31.823 0.021 0.000 0.658 73 V HN 1.929 nan 8.190 nan 0.000 0.452 74 G N 0.057 108.872 108.800 0.025 0.000 2.422 74 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 74 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 74 G C 1.598 176.505 174.900 0.011 0.000 1.146 74 G CA 1.055 46.165 45.100 0.017 0.000 0.769 74 G HN 0.575 nan 8.290 nan 0.000 0.547 75 K N -0.463 119.946 120.400 0.016 0.000 2.097 75 K HA 0.080 4.400 4.320 0.000 0.000 0.205 75 K C 2.318 178.913 176.600 -0.008 0.000 1.050 75 K CA 0.600 56.890 56.287 0.004 0.000 0.938 75 K CB -0.342 32.169 32.500 0.017 0.000 0.718 75 K HN 0.214 nan 8.250 nan 0.000 0.442 76 L N 1.225 122.476 121.223 0.046 0.000 2.056 76 L HA -0.128 4.213 4.340 0.000 0.000 0.207 76 L C 1.627 178.520 176.870 0.039 0.000 1.078 76 L CA 1.535 56.445 54.840 0.116 0.000 0.749 76 L CB -0.683 41.510 42.059 0.224 0.000 0.901 76 L HN 0.254 nan 8.230 nan 0.000 0.433 77 N N -0.240 118.489 118.700 0.048 0.000 2.104 77 N HA -0.178 4.562 4.740 0.000 0.000 0.190 77 N C 1.565 177.070 175.510 -0.009 0.000 1.024 77 N CA 1.368 54.460 53.050 0.070 0.000 0.853 77 N CB -0.098 38.413 38.487 0.041 0.000 1.008 77 N HN 0.397 nan 8.380 nan 0.000 0.424 78 K N -0.118 120.219 120.400 -0.105 0.000 2.391 78 K HA 0.260 4.580 4.320 0.000 0.000 0.197 78 K C 1.535 177.987 176.600 -0.248 0.000 1.087 78 K CA -0.274 55.936 56.287 -0.129 0.000 1.012 78 K CB 0.507 32.977 32.500 -0.051 0.000 0.925 78 K HN -0.025 nan 8.250 nan 0.000 0.547 79 L N 0.669 121.684 121.223 -0.347 0.000 2.425 79 L HA -0.402 3.938 4.340 0.000 0.000 0.231 79 L C 2.175 178.641 176.870 -0.673 0.000 1.140 79 L CA 2.245 56.754 54.840 -0.552 0.000 0.856 79 L CB -0.961 40.760 42.059 -0.563 0.000 0.960 79 L HN 0.252 nan 8.230 nan 0.000 0.446 80 Y N -1.336 119.017 120.300 0.088 0.000 2.269 80 Y HA 0.207 4.757 4.550 0.000 0.000 0.294 80 Y C 1.580 177.508 175.900 0.046 0.000 1.120 80 Y CA 0.332 58.470 58.100 0.062 0.000 1.159 80 Y CB -1.014 37.477 38.460 0.052 0.000 1.024 80 Y HN 0.126 nan 8.280 nan 0.000 0.532 81 G N -0.640 108.161 108.800 0.003 0.000 2.471 81 G HA2 0.532 4.492 3.960 0.000 0.000 0.332 81 G HA3 0.532 4.492 3.960 0.000 0.000 0.332 81 G C 0.157 175.084 174.900 0.044 0.000 1.176 81 G CA -0.171 44.963 45.100 0.056 0.000 0.949 81 G HN 0.402 nan 8.290 nan 0.000 0.488 82 G N -1.445 107.404 108.800 0.083 0.000 2.773 82 G HA2 0.649 4.609 3.960 0.000 0.000 0.186 82 G HA3 0.649 4.609 3.960 0.000 0.000 0.186 82 G C 0.282 175.240 174.900 0.097 0.000 1.411 82 G CA 0.112 45.281 45.100 0.114 0.000 1.054 82 G HN 2.046 nan 8.290 nan 0.000 0.579 83 A N -1.233 121.662 122.820 0.126 0.000 4.917 83 A HA 0.124 4.444 4.320 0.000 0.000 0.151 83 A C -0.111 177.558 177.584 0.142 0.000 1.184 83 A CA -0.080 52.036 52.037 0.132 0.000 1.123 83 A CB -1.817 17.234 19.000 0.086 0.000 0.701 83 A HN 0.560 nan 8.150 nan 0.000 0.536 84 K N 0.699 121.191 120.400 0.154 0.000 2.154 84 K HA 0.646 4.966 4.320 0.000 0.000 0.264 84 K C 0.868 177.526 176.600 0.096 0.000 1.008 84 K CA 0.082 56.432 56.287 0.105 0.000 0.937 84 K CB 0.897 33.451 32.500 0.090 0.000 1.002 84 K HN 0.465 nan 8.250 nan 0.000 0.469 85 S N 0.951 116.682 115.700 0.052 0.000 2.579 85 S HA 0.198 4.668 4.470 0.000 0.000 0.275 85 S C -0.289 174.305 174.600 -0.010 0.000 1.345 85 S CA -0.463 57.751 58.200 0.022 0.000 1.031 85 S CB 0.311 63.518 63.200 0.012 0.000 0.892 85 S HN 0.372 nan 8.310 nan 0.000 0.529 86 R N 1.386 121.852 120.500 -0.057 0.000 2.532 86 R HA 0.410 4.751 4.340 0.000 0.000 0.295 86 R C 1.238 177.487 176.300 -0.086 0.000 0.968 86 R CA -0.342 55.690 56.100 -0.113 0.000 0.916 86 R CB 1.002 31.152 30.300 -0.250 0.000 1.124 86 R HN 0.759 nan 8.270 nan 0.000 0.463 87 G N 0.457 109.212 108.800 -0.074 0.000 2.920 87 G HA2 0.142 4.102 3.960 0.000 0.000 0.208 87 G HA3 0.142 4.102 3.960 0.000 0.000 0.208 87 G C 0.501 175.364 174.900 -0.061 0.000 1.159 87 G CA 0.346 45.414 45.100 -0.053 0.000 0.784 87 G HN 0.464 nan 8.290 nan 0.000 0.535 88 V N -1.100 118.760 119.914 -0.091 0.000 0.838 88 V HA -0.184 3.936 4.120 0.000 0.000 0.288 88 V C 2.123 178.152 176.094 -0.108 0.000 2.866 88 V CA 0.820 63.055 62.300 -0.108 0.000 3.837 88 V CB -1.266 30.512 31.823 -0.076 0.000 1.126 88 V HN 0.433 nan 8.190 nan 0.000 1.193 89 R N 1.189 121.636 120.500 -0.087 0.000 2.062 89 R HA 0.131 4.471 4.340 0.000 0.000 0.226 89 R C 0.419 176.669 176.300 -0.084 0.000 1.125 89 R CA 1.622 57.679 56.100 -0.072 0.000 0.966 89 R CB -2.368 27.906 30.300 -0.043 0.000 0.861 89 R HN 0.663 nan 8.270 nan 0.000 0.433 90 P HA -0.274 nan 4.420 nan 0.000 0.231 90 P C -0.157 177.060 177.300 -0.138 0.000 0.994 90 P CA 0.609 63.649 63.100 -0.100 0.000 1.035 90 P CB -0.592 31.061 31.700 -0.079 0.000 0.646 91 Y N -1.584 118.714 120.300 -0.003 0.000 2.800 91 Y HA -0.248 4.302 4.550 0.000 0.000 0.396 91 Y C 1.892 177.757 175.900 -0.059 0.000 1.439 91 Y CA 0.265 58.356 58.100 -0.015 0.000 1.428 91 Y CB -0.632 37.835 38.460 0.011 0.000 1.529 91 Y HN 0.196 nan 8.280 nan 0.000 0.422 92 K N 2.468 122.938 120.400 0.118 0.000 2.293 92 K HA 0.188 4.508 4.320 0.000 0.000 0.198 92 K C 0.358 176.887 176.600 -0.118 0.000 1.066 92 K CA 0.679 56.894 56.287 -0.121 0.000 1.070 92 K CB -0.143 32.253 32.500 -0.173 0.000 1.374 92 K HN 0.639 nan 8.250 nan 0.000 0.461 93 H N -0.594 118.556 119.070 0.133 0.000 2.737 93 H HA 0.483 5.039 4.556 0.000 0.000 0.358 93 H C -0.255 174.994 175.328 -0.132 0.000 1.187 93 H CA -0.774 55.286 56.048 0.020 0.000 1.221 93 H CB 1.629 31.407 29.762 0.027 0.000 1.799 93 H HN 0.106 nan 8.280 nan 0.000 0.568 94 I N 0.825 121.313 120.570 -0.136 0.000 2.436 94 I HA 0.081 4.251 4.170 0.000 0.000 0.289 94 I C -0.370 175.705 176.117 -0.072 0.000 1.010 94 I CA -0.247 60.890 61.300 -0.271 0.000 1.098 94 I CB 1.597 39.366 38.000 -0.386 0.000 1.266 94 I HN 0.534 nan 8.210 nan 0.000 0.434 95 D N 5.286 125.672 120.400 -0.023 0.000 2.643 95 D HA 0.383 5.023 4.640 0.000 0.000 0.244 95 D C 1.202 177.513 176.300 0.019 0.000 1.257 95 D CA 0.050 54.063 54.000 0.021 0.000 0.831 95 D CB 0.658 41.489 40.800 0.052 0.000 1.043 95 D HN 0.662 nan 8.370 nan 0.000 0.488 96 A N 0.274 123.085 122.820 -0.014 0.000 3.771 96 A HA -0.293 4.027 4.320 0.000 0.000 0.960 96 A C 1.290 178.881 177.584 0.012 0.000 1.208 96 A CA 1.475 53.505 52.037 -0.012 0.000 3.240 96 A CB -0.709 18.276 19.000 -0.026 0.000 1.643 96 A HN 0.274 nan 8.150 nan 0.000 0.993 97 S N -2.199 113.512 115.700 0.018 0.000 3.078 97 S HA 0.373 4.843 4.470 0.000 0.000 0.248 97 S C 1.085 175.691 174.600 0.011 0.000 0.857 97 S CA 0.563 58.785 58.200 0.037 0.000 1.139 97 S CB 0.265 63.536 63.200 0.118 0.000 1.186 97 S HN 1.319 nan 8.310 nan 0.000 0.567 98 G N 1.520 110.314 108.800 -0.011 0.000 2.408 98 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 98 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 98 G C 1.473 176.338 174.900 -0.058 0.000 1.150 98 G CA 1.256 46.343 45.100 -0.021 0.000 0.776 98 G HN 0.518 nan 8.290 nan 0.000 0.542 99 S N 0.507 116.150 115.700 -0.095 0.000 2.387 99 S HA -0.065 4.405 4.470 0.000 0.000 0.226 99 S C 2.466 176.939 174.600 -0.211 0.000 1.026 99 S CA 1.104 59.209 58.200 -0.158 0.000 0.972 99 S CB -0.317 62.792 63.200 -0.151 0.000 0.814 99 S HN 0.455 nan 8.310 nan 0.000 0.477 100 I N 1.936 122.367 120.570 -0.232 0.000 2.252 100 I HA -0.146 4.024 4.170 0.000 0.000 0.245 100 I C 2.189 178.238 176.117 -0.114 0.000 1.102 100 I CA 1.883 62.973 61.300 -0.350 0.000 1.385 100 I CB -1.266 36.368 38.000 -0.611 0.000 1.064 100 I HN 0.431 nan 8.210 nan 0.000 0.414 101 N N 1.478 120.170 118.700 -0.012 0.000 2.142 101 N HA -0.249 4.491 4.740 0.000 0.000 0.186 101 N C 2.186 177.712 175.510 0.028 0.000 1.023 101 N CA 1.052 54.139 53.050 0.062 0.000 0.852 101 N CB -0.372 38.173 38.487 0.097 0.000 0.998 101 N HN 0.266 nan 8.380 nan 0.000 0.424 102 R N 0.420 120.902 120.500 -0.029 0.000 2.075 102 R HA -0.104 4.236 4.340 0.000 0.000 0.232 102 R C 1.895 178.166 176.300 -0.050 0.000 1.126 102 R CA 1.383 57.451 56.100 -0.053 0.000 0.963 102 R CB -0.140 30.095 30.300 -0.109 0.000 0.858 102 R HN 0.166 nan 8.270 nan 0.000 0.435 103 K N 0.090 120.452 120.400 -0.062 0.000 2.057 103 K HA -0.068 4.252 4.320 0.000 0.000 0.207 103 K C 1.829 178.553 176.600 0.207 0.000 1.049 103 K CA 1.340 57.640 56.287 0.022 0.000 0.931 103 K CB -0.328 32.188 32.500 0.027 0.000 0.714 103 K HN 0.032 nan 8.250 nan 0.000 0.440 104 V N 0.812 120.832 119.914 0.176 0.000 2.358 104 V HA -0.202 3.918 4.120 0.000 0.000 0.246 104 V C 2.231 178.350 176.094 0.042 0.000 1.047 104 V CA 1.699 64.039 62.300 0.067 0.000 1.035 104 V CB -0.343 31.467 31.823 -0.022 0.000 0.658 104 V HN 0.275 nan 8.190 nan 0.000 0.452 105 L N -0.796 120.452 121.223 0.042 0.000 2.093 105 L HA -0.201 4.140 4.340 0.000 0.000 0.208 105 L C 2.622 179.513 176.870 0.035 0.000 1.085 105 L CA 1.426 56.286 54.840 0.033 0.000 0.755 105 L CB -0.511 41.567 42.059 0.031 0.000 0.904 105 L HN 0.360 nan 8.230 nan 0.000 0.435 106 Q N -0.332 119.491 119.800 0.037 0.000 2.084 106 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 106 Q C 2.466 178.492 176.000 0.045 0.000 0.978 106 Q CA 1.642 57.463 55.803 0.029 0.000 0.844 106 Q CB -0.253 28.491 28.738 0.010 0.000 0.898 106 Q HN 0.565 nan 8.270 nan 0.000 0.426 107 A N 0.783 123.652 122.820 0.083 0.000 1.902 107 A HA -0.167 4.153 4.320 0.000 0.000 0.217 107 A C 2.049 179.669 177.584 0.059 0.000 1.181 107 A CA 1.162 53.253 52.037 0.090 0.000 0.623 107 A CB -0.685 18.426 19.000 0.184 0.000 0.818 107 A HN 0.296 nan 8.150 nan 0.000 0.443 108 L N -0.731 120.522 121.223 0.049 0.000 2.093 108 L HA -0.159 4.181 4.340 0.000 0.000 0.208 108 L C 2.625 179.517 176.870 0.036 0.000 1.085 108 L CA 1.163 56.026 54.840 0.038 0.000 0.755 108 L CB -0.574 41.505 42.059 0.033 0.000 0.904 108 L HN 0.351 nan 8.230 nan 0.000 0.435 109 E N 0.483 120.703 120.200 0.033 0.000 2.077 109 E HA -0.186 4.164 4.350 0.000 0.000 0.193 109 E C 2.178 178.794 176.600 0.026 0.000 0.989 109 E CA 1.020 57.437 56.400 0.028 0.000 0.800 109 E CB -0.015 29.699 29.700 0.023 0.000 0.746 109 E HN 0.396 nan 8.360 nan 0.000 0.452 110 K N 0.854 121.271 120.400 0.027 0.000 2.026 110 K HA -0.099 4.221 4.320 0.000 0.000 0.208 110 K C 2.315 178.930 176.600 0.025 0.000 1.048 110 K CA 0.594 56.895 56.287 0.024 0.000 0.929 110 K CB -0.746 31.767 32.500 0.022 0.000 0.713 110 K HN 0.245 nan 8.250 nan 0.000 0.439 111 I N -0.086 120.501 120.570 0.029 0.000 2.286 111 I HA -0.173 3.997 4.170 0.000 0.000 0.248 111 I C 0.967 177.103 176.117 0.030 0.000 1.115 111 I CA 1.759 63.077 61.300 0.031 0.000 1.392 111 I CB -0.013 38.008 38.000 0.036 0.000 1.065 111 I HN 0.440 nan 8.210 nan 0.000 0.418 112 G N 0.055 108.874 108.800 0.031 0.000 2.175 112 G HA2 -0.223 3.737 3.960 0.000 0.000 0.182 112 G HA3 -0.223 3.737 3.960 0.000 0.000 0.182 112 G C 0.713 175.634 174.900 0.034 0.000 1.003 112 G CA 0.218 45.336 45.100 0.029 0.000 0.666 112 G HN 0.406 nan 8.290 nan 0.000 0.506 113 I N 0.289 120.883 120.570 0.040 0.000 2.179 113 I HA 0.008 4.178 4.170 0.000 0.000 0.242 113 I C 1.653 177.798 176.117 0.047 0.000 1.088 113 I CA 2.015 63.345 61.300 0.049 0.000 1.357 113 I CB -0.199 37.837 38.000 0.060 0.000 1.051 113 I HN 0.366 nan 8.210 nan 0.000 0.409 114 V N -1.519 118.420 119.914 0.042 0.000 2.960 114 V HA 0.685 4.805 4.120 0.000 0.000 0.315 114 V C -0.757 175.357 176.094 0.033 0.000 1.087 114 V CA -0.655 61.670 62.300 0.041 0.000 0.982 114 V CB 2.247 34.096 31.823 0.043 0.000 1.039 114 V HN 0.085 nan 8.190 nan 0.000 0.437 115 E N 2.439 122.658 120.200 0.031 0.000 2.392 115 E HA 0.649 4.999 4.350 0.000 0.000 0.269 115 E C -1.545 175.069 176.600 0.023 0.000 0.924 115 E CA -0.874 55.541 56.400 0.024 0.000 0.784 115 E CB 2.055 31.769 29.700 0.023 0.000 1.292 115 E HN 1.011 nan 8.360 nan 0.000 0.447 116 I N 1.851 122.432 120.570 0.018 0.000 2.436 116 I HA 0.519 4.689 4.170 0.000 0.000 0.289 116 I C -1.052 175.073 176.117 0.013 0.000 1.010 116 I CA -0.324 60.986 61.300 0.016 0.000 1.098 116 I CB 1.481 39.490 38.000 0.015 0.000 1.266 116 I HN 0.442 nan 8.210 nan 0.000 0.434 117 S N 8.568 124.275 115.700 0.012 0.000 2.632 117 S HA 0.453 4.923 4.470 0.000 0.000 0.271 117 S C -1.282 173.323 174.600 0.008 0.000 1.260 117 S CA -0.913 57.292 58.200 0.009 0.000 1.010 117 S CB 1.067 64.272 63.200 0.008 0.000 0.965 117 S HN 0.656 nan 8.310 nan 0.000 0.534 118 P HA -0.077 nan 4.420 nan 0.000 0.212 118 P C 1.061 178.363 177.300 0.005 0.000 1.180 118 P CA 1.208 64.311 63.100 0.005 0.000 0.906 118 P CB 0.222 31.924 31.700 0.004 0.000 0.782 119 K N -0.373 120.029 120.400 0.004 0.000 2.168 119 K HA 0.122 4.443 4.320 0.000 0.000 0.201 119 K C 2.313 178.916 176.600 0.004 0.000 1.049 119 K CA 1.489 57.778 56.287 0.003 0.000 0.974 119 K CB -1.233 31.268 32.500 0.002 0.000 0.792 119 K HN 0.119 nan 8.250 nan 0.000 0.463 120 G N -0.517 108.286 108.800 0.004 0.000 2.422 120 G HA2 0.203 4.163 3.960 0.000 0.000 0.218 120 G HA3 0.203 4.163 3.960 0.000 0.000 0.218 120 G C 0.731 175.635 174.900 0.007 0.000 1.146 120 G CA 0.899 46.001 45.100 0.004 0.000 0.769 120 G HN 0.698 nan 8.290 nan 0.000 0.547 121 G N -0.975 107.832 108.800 0.011 0.000 2.341 121 G HA2 0.024 3.984 3.960 0.000 0.000 0.196 121 G HA3 0.024 3.984 3.960 0.000 0.000 0.196 121 G C -0.776 174.136 174.900 0.020 0.000 1.231 121 G CA -0.271 44.838 45.100 0.016 0.000 1.155 121 G HN 0.504 nan 8.290 nan 0.000 0.529 122 R N 1.028 121.544 120.500 0.027 0.000 2.312 122 R HA 0.749 5.089 4.340 0.000 0.000 0.311 122 R C 0.465 176.784 176.300 0.031 0.000 1.004 122 R CA -0.210 55.910 56.100 0.033 0.000 0.902 122 R CB 0.766 31.093 30.300 0.044 0.000 1.073 122 R HN 0.576 nan 8.270 nan 0.000 0.457 123 R N 2.806 123.323 120.500 0.029 0.000 2.778 123 R HA 0.439 4.779 4.340 0.000 0.000 0.277 123 R C -0.482 175.840 176.300 0.037 0.000 0.977 123 R CA -1.284 54.833 56.100 0.027 0.000 0.950 123 R CB 1.644 31.954 30.300 0.018 0.000 1.165 123 R HN 0.372 nan 8.270 nan 0.000 0.474 124 I N 0.377 120.972 120.570 0.043 0.000 2.662 124 I HA 0.138 4.308 4.170 0.000 0.000 0.291 124 I C 0.292 176.436 176.117 0.046 0.000 1.046 124 I CA 0.639 61.973 61.300 0.056 0.000 1.361 124 I CB 1.681 39.732 38.000 0.085 0.000 1.429 124 I HN 0.506 nan 8.210 nan 0.000 0.558 125 S N 2.949 118.678 115.700 0.048 0.000 2.768 125 S HA 0.318 4.788 4.470 0.000 0.000 0.300 125 S C 0.913 175.538 174.600 0.042 0.000 1.122 125 S CA -0.321 57.902 58.200 0.038 0.000 0.995 125 S CB 1.228 64.448 63.200 0.034 0.000 1.195 125 S HN 0.673 nan 8.310 nan 0.000 0.547 126 E N 1.227 121.447 120.200 0.033 0.000 2.106 126 E HA -0.084 4.266 4.350 0.000 0.000 0.192 126 E C 1.504 178.121 176.600 0.030 0.000 0.984 126 E CA 1.739 58.158 56.400 0.031 0.000 0.806 126 E CB -0.193 29.520 29.700 0.022 0.000 0.750 126 E HN 0.568 nan 8.360 nan 0.000 0.458 127 N N -0.204 118.513 118.700 0.029 0.000 2.142 127 N HA -0.104 4.636 4.740 0.000 0.000 0.186 127 N C 1.857 177.387 175.510 0.033 0.000 1.023 127 N CA 1.284 54.351 53.050 0.029 0.000 0.852 127 N CB -0.424 38.081 38.487 0.030 0.000 0.998 127 N HN 0.319 nan 8.380 nan 0.000 0.424 128 G N 1.958 110.784 108.800 0.044 0.000 2.402 128 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 128 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 128 G C 1.541 176.464 174.900 0.039 0.000 1.162 128 G CA 0.707 45.839 45.100 0.054 0.000 0.777 128 G HN 0.497 nan 8.290 nan 0.000 0.539 129 Q N -0.071 119.759 119.800 0.051 0.000 2.167 129 Q HA 0.001 4.342 4.340 0.000 0.000 0.202 129 Q C 2.428 178.398 176.000 -0.050 0.000 0.970 129 Q CA 1.068 56.889 55.803 0.031 0.000 0.855 129 Q CB -0.359 28.466 28.738 0.145 0.000 0.911 129 Q HN 0.463 nan 8.270 nan 0.000 0.438 130 R N 1.012 121.501 120.500 -0.018 0.000 2.073 130 R HA -0.164 4.176 4.340 0.000 0.000 0.234 130 R C 1.169 177.433 176.300 -0.060 0.000 1.134 130 R CA 2.126 58.207 56.100 -0.031 0.000 0.952 130 R CB -0.001 30.294 30.300 -0.008 0.000 0.850 130 R HN 0.295 nan 8.270 nan 0.000 0.433 131 D N 0.227 120.602 120.400 -0.042 0.000 2.117 131 D HA -0.114 4.526 4.640 0.000 0.000 0.198 131 D C 1.908 178.139 176.300 -0.115 0.000 0.982 131 D CA 0.987 54.963 54.000 -0.041 0.000 0.828 131 D CB -0.069 40.759 40.800 0.046 0.000 0.967 131 D HN 0.216 nan 8.370 nan 0.000 0.464 132 L N 0.693 121.816 121.223 -0.166 0.000 2.017 132 L HA -0.175 4.165 4.340 0.000 0.000 0.208 132 L C 1.762 178.454 176.870 -0.296 0.000 1.073 132 L CA 1.193 55.836 54.840 -0.328 0.000 0.745 132 L CB -0.283 41.541 42.059 -0.391 0.000 0.894 132 L HN -0.007 nan 8.230 nan 0.000 0.432 133 D N -0.640 119.589 120.400 -0.285 0.000 2.123 133 D HA -0.165 4.475 4.640 0.000 0.000 0.200 133 D C 2.167 178.369 176.300 -0.164 0.000 0.976 133 D CA 0.856 54.707 54.000 -0.248 0.000 0.831 133 D CB -0.221 40.440 40.800 -0.232 0.000 0.974 133 D HN 0.166 nan 8.370 nan 0.000 0.469 134 R N 0.671 121.079 120.500 -0.154 0.000 2.096 134 R HA -0.141 4.199 4.340 0.000 0.000 0.235 134 R C 2.358 178.526 176.300 -0.220 0.000 1.127 134 R CA 1.268 57.281 56.100 -0.145 0.000 0.968 134 R CB -0.246 29.983 30.300 -0.119 0.000 0.861 134 R HN 0.300 nan 8.270 nan 0.000 0.440 135 I N -1.423 118.928 120.570 -0.365 0.000 2.439 135 I HA 0.034 4.204 4.170 0.000 0.000 0.251 135 I C 2.200 178.139 176.117 -0.297 0.000 1.139 135 I CA 1.495 62.401 61.300 -0.657 0.000 1.438 135 I CB -0.636 36.617 38.000 -1.246 0.000 1.085 135 I HN 0.019 nan 8.210 nan 0.000 0.427 136 A N 1.342 124.112 122.820 -0.083 0.000 2.024 136 A HA -0.051 4.269 4.320 0.000 0.000 0.220 136 A C 2.557 180.172 177.584 0.052 0.000 1.164 136 A CA 1.960 54.069 52.037 0.120 0.000 0.643 136 A CB -1.243 17.805 19.000 0.081 0.000 0.806 136 A HN 0.643 nan 8.150 nan 0.000 0.451 137 A N -0.782 122.026 122.820 -0.021 0.000 1.917 137 A HA -0.279 4.041 4.320 0.000 0.000 0.219 137 A C 2.193 179.790 177.584 0.023 0.000 1.182 137 A CA 1.926 53.958 52.037 -0.008 0.000 0.633 137 A CB -0.562 18.419 19.000 -0.032 0.000 0.819 137 A HN 0.680 nan 8.150 nan 0.000 0.448 138 Q N -0.533 119.288 119.800 0.035 0.000 2.123 138 Q HA -0.150 4.190 4.340 0.000 0.000 0.199 138 Q C 2.197 178.254 176.000 0.096 0.000 0.966 138 Q CA 2.131 57.987 55.803 0.089 0.000 0.845 138 Q CB -0.310 28.540 28.738 0.187 0.000 0.907 138 Q HN 0.825 nan 8.270 nan 0.000 0.439 139 T N -0.540 114.078 114.554 0.105 0.000 2.708 139 T HA -0.202 4.148 4.350 0.000 0.000 0.266 139 T C 1.796 176.552 174.700 0.094 0.000 1.037 139 T CA 1.283 63.451 62.100 0.113 0.000 1.146 139 T CB -0.453 68.504 68.868 0.149 0.000 0.865 139 T HN 0.285 nan 8.240 nan 0.000 0.435 140 L N 1.261 122.535 121.223 0.085 0.000 2.093 140 L HA 0.100 4.440 4.340 0.000 0.000 0.208 140 L C 2.783 179.682 176.870 0.047 0.000 1.085 140 L CA 1.981 56.860 54.840 0.064 0.000 0.755 140 L CB -0.624 41.463 42.059 0.047 0.000 0.904 140 L HN 0.432 nan 8.230 nan 0.000 0.435 141 E N -0.734 119.492 120.200 0.043 0.000 2.077 141 E HA -0.308 4.042 4.350 0.000 0.000 0.193 141 E C 2.024 178.644 176.600 0.032 0.000 0.989 141 E CA 1.306 57.726 56.400 0.034 0.000 0.800 141 E CB 0.039 29.759 29.700 0.034 0.000 0.746 141 E HN 0.534 nan 8.360 nan 0.000 0.452 142 E N 0.958 121.181 120.200 0.038 0.000 2.051 142 E HA -0.210 4.140 4.350 0.000 0.000 0.192 142 E C 1.791 178.408 176.600 0.029 0.000 0.991 142 E CA 1.691 58.110 56.400 0.032 0.000 0.799 142 E CB -0.237 29.483 29.700 0.035 0.000 0.748 142 E HN 0.206 nan 8.360 nan 0.000 0.449 143 D N -0.297 120.125 120.400 0.037 0.000 2.097 143 D HA -0.095 4.545 4.640 0.000 0.000 0.197 143 D C 0.364 176.681 176.300 0.028 0.000 0.984 143 D CA 0.813 54.835 54.000 0.036 0.000 0.826 143 D CB 0.140 40.968 40.800 0.048 0.000 0.973 143 D HN 0.124 nan 8.370 nan 0.000 0.460 144 E N 0.000 120.216 120.200 0.026 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.020 0.000 0.976 144 E CB 0.000 29.712 29.700 0.019 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440