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 3i9c_1_R DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.104 119.808 118.700 0.006 0.000 2.314 2 N HA -0.165 4.575 4.740 0.000 0.000 0.191 2 N C 0.521 176.035 175.510 0.007 0.000 1.007 2 N CA 1.314 54.367 53.050 0.006 0.000 0.883 2 N CB -0.230 38.260 38.487 0.006 0.000 0.969 2 N HN 0.320 nan 8.380 nan 0.000 0.441 3 R N 0.133 120.637 120.500 0.007 0.000 2.835 3 R HA 0.256 4.596 4.340 0.000 0.000 0.290 3 R C 1.191 177.496 176.300 0.009 0.000 1.410 3 R CA -0.190 55.915 56.100 0.009 0.000 1.590 3 R CB -0.132 30.174 30.300 0.009 0.000 1.288 3 R HN -0.019 nan 8.270 nan 0.000 0.637 4 G N 0.614 109.420 108.800 0.009 0.000 2.661 4 G HA2 -0.426 3.534 3.960 0.000 0.000 0.224 4 G HA3 -0.426 3.534 3.960 0.000 0.000 0.224 4 G C 1.257 176.164 174.900 0.011 0.000 1.114 4 G CA 1.287 46.393 45.100 0.009 0.000 0.751 4 G HN 0.564 nan 8.290 nan 0.000 0.609 5 A N -0.045 122.782 122.820 0.012 0.000 1.840 5 A HA 0.195 4.515 4.320 0.000 0.000 0.214 5 A C 2.336 179.931 177.584 0.017 0.000 1.198 5 A CA 1.592 53.638 52.037 0.016 0.000 0.608 5 A CB -0.482 18.527 19.000 0.016 0.000 0.839 5 A HN 0.383 nan 8.150 nan 0.000 0.443 6 L N 0.186 121.418 121.223 0.015 0.000 2.291 6 L HA -0.041 4.299 4.340 0.000 0.000 0.214 6 L C 1.943 178.821 176.870 0.013 0.000 1.120 6 L CA 0.971 55.820 54.840 0.015 0.000 0.799 6 L CB -0.407 41.660 42.059 0.014 0.000 0.925 6 L HN 0.339 nan 8.230 nan 0.000 0.446 7 I N -0.283 120.294 120.570 0.011 0.000 2.423 7 I HA -0.306 3.864 4.170 0.000 0.000 0.254 7 I C 2.325 178.448 176.117 0.009 0.000 1.151 7 I CA 1.379 62.685 61.300 0.009 0.000 1.421 7 I CB -1.181 36.824 38.000 0.009 0.000 1.079 7 I HN 0.425 nan 8.210 nan 0.000 0.431 8 K N 1.460 121.866 120.400 0.010 0.000 2.063 8 K HA 0.008 4.328 4.320 0.000 0.000 0.204 8 K C 2.121 178.724 176.600 0.006 0.000 1.039 8 K CA 0.385 56.677 56.287 0.008 0.000 0.957 8 K CB -0.257 32.252 32.500 0.014 0.000 0.764 8 K HN 0.106 nan 8.250 nan 0.000 0.447 9 L N 1.767 123.000 121.223 0.016 0.000 2.671 9 L HA -0.159 4.181 4.340 0.000 0.000 0.236 9 L C 1.727 178.600 176.870 0.005 0.000 1.178 9 L CA 0.463 55.314 54.840 0.019 0.000 0.829 9 L CB -0.079 41.998 42.059 0.030 0.000 0.956 9 L HN 0.187 nan 8.230 nan 0.000 0.455 10 V N -0.991 118.925 119.914 0.003 0.000 2.488 10 V HA -0.202 3.918 4.120 0.000 0.000 0.246 10 V C 2.241 178.337 176.094 0.003 0.000 1.046 10 V CA 1.255 63.558 62.300 0.005 0.000 1.053 10 V CB -0.162 31.667 31.823 0.010 0.000 0.679 10 V HN 0.368 nan 8.190 nan 0.000 0.458 11 E N 0.694 120.885 120.200 -0.014 0.000 2.118 11 E HA -0.122 4.228 4.350 0.000 0.000 0.195 11 E C 1.548 178.105 176.600 -0.070 0.000 0.992 11 E CA 0.923 57.303 56.400 -0.033 0.000 0.804 11 E CB -0.417 29.222 29.700 -0.101 0.000 0.741 11 E HN 0.474 nan 8.360 nan 0.000 0.458 12 S N 1.331 116.948 115.700 -0.138 0.000 3.944 12 S HA 0.012 4.482 4.470 0.000 0.000 0.215 12 S C 0.961 175.510 174.600 -0.084 0.000 1.220 12 S CA 0.079 58.136 58.200 -0.238 0.000 0.950 12 S CB -0.487 62.638 63.200 -0.124 0.000 1.615 12 S HN 0.290 nan 8.310 nan 0.000 0.466 13 R N -0.298 120.196 120.500 -0.010 0.000 2.541 13 R HA 0.173 4.513 4.340 0.000 0.000 0.332 13 R C -0.174 176.120 176.300 -0.010 0.000 0.951 13 R CA -0.165 55.936 56.100 0.000 0.000 1.136 13 R CB -0.155 30.147 30.300 0.004 0.000 1.449 13 R HN 0.367 nan 8.270 nan 0.000 0.531 14 Y N 1.692 121.853 120.300 -0.232 0.000 2.461 14 Y HA 0.144 4.694 4.550 0.000 0.000 0.277 14 Y C 1.321 177.172 175.900 -0.081 0.000 1.182 14 Y CA -0.511 57.483 58.100 -0.176 0.000 1.276 14 Y CB 0.556 38.854 38.460 -0.269 0.000 1.087 14 Y HN 0.029 nan 8.280 nan 0.000 0.519 15 V N 0.247 120.194 119.914 0.055 0.000 3.336 15 V HA 0.544 4.664 4.120 0.000 0.000 0.304 15 V C 0.080 176.192 176.094 0.031 0.000 1.073 15 V CA -0.992 61.421 62.300 0.189 0.000 1.074 15 V CB 1.420 33.379 31.823 0.226 0.000 1.161 15 V HN 0.295 nan 8.190 nan 0.000 0.460 16 R N -0.414 119.986 120.500 -0.166 0.000 2.799 16 R HA 0.633 4.973 4.340 0.000 0.000 0.270 16 R C -0.240 175.911 176.300 -0.248 0.000 1.010 16 R CA -0.104 55.902 56.100 -0.156 0.000 0.916 16 R CB 1.567 31.823 30.300 -0.073 0.000 1.228 16 R HN 0.657 nan 8.270 nan 0.000 0.469 17 T N -1.312 113.172 114.554 -0.118 0.000 2.993 17 T HA -0.024 4.326 4.350 0.000 0.000 0.260 17 T C 0.812 175.489 174.700 -0.039 0.000 0.939 17 T CA 0.664 62.715 62.100 -0.081 0.000 0.886 17 T CB 0.031 68.872 68.868 -0.044 0.000 1.209 17 T HN 0.718 nan 8.240 nan 0.000 0.518 18 D N 1.839 122.221 120.400 -0.031 0.000 2.158 18 D HA -0.113 4.527 4.640 0.000 0.000 0.197 18 D C 0.892 177.193 176.300 0.002 0.000 0.995 18 D CA 0.608 54.601 54.000 -0.012 0.000 0.846 18 D CB -0.769 40.025 40.800 -0.010 0.000 0.941 18 D HN 0.415 nan 8.370 nan 0.000 0.456 19 L N 1.649 122.879 121.223 0.012 0.000 2.514 19 L HA 0.129 4.469 4.340 0.000 0.000 0.280 19 L C -1.599 175.309 176.870 0.062 0.000 1.223 19 L CA -1.257 53.607 54.840 0.040 0.000 0.864 19 L CB -0.419 41.688 42.059 0.081 0.000 1.118 19 L HN -0.094 nan 8.230 nan 0.000 0.494 20 P HA 0.111 nan 4.420 nan 0.000 0.274 20 P C -0.619 176.801 177.300 0.200 0.000 1.264 20 P CA -0.360 62.795 63.100 0.091 0.000 0.795 20 P CB 0.544 32.272 31.700 0.047 0.000 1.064 21 E N -0.178 120.121 120.200 0.164 0.000 2.191 21 E HA 0.538 4.888 4.350 0.000 0.000 0.274 21 E C -1.079 175.664 176.600 0.238 0.000 0.948 21 E CA -0.458 56.011 56.400 0.116 0.000 0.802 21 E CB 0.822 30.529 29.700 0.012 0.000 1.137 21 E HN 0.348 nan 8.360 nan 0.000 0.397 22 F N 0.134 120.030 119.950 -0.090 0.000 2.665 22 F HA 0.564 5.091 4.527 0.000 0.000 0.308 22 F C -1.182 174.573 175.800 -0.074 0.000 1.112 22 F CA -1.284 56.665 58.000 -0.086 0.000 0.972 22 F CB 1.120 40.049 39.000 -0.119 0.000 1.295 22 F HN 0.264 nan 8.300 nan 0.000 0.440 23 R N 1.437 121.958 120.500 0.034 0.000 2.574 23 R HA 0.540 4.880 4.340 0.000 0.000 0.288 23 R C -3.316 173.011 176.300 0.045 0.000 1.004 23 R CA -1.931 54.147 56.100 -0.037 0.000 0.895 23 R CB 1.956 32.224 30.300 -0.053 0.000 1.191 23 R HN 0.412 nan 8.270 nan 0.000 0.444 24 P HA -0.249 nan 4.420 nan 0.000 0.262 24 P C 0.535 177.859 177.300 0.040 0.000 1.126 24 P CA 2.150 65.278 63.100 0.046 0.000 0.755 24 P CB 0.279 31.987 31.700 0.015 0.000 0.716 25 G N 3.316 112.135 108.800 0.031 0.000 2.981 25 G HA2 -0.170 3.790 3.960 0.000 0.000 0.198 25 G HA3 -0.170 3.790 3.960 0.000 0.000 0.198 25 G C -0.561 174.350 174.900 0.019 0.000 1.806 25 G CA 0.107 45.220 45.100 0.022 0.000 1.374 25 G HN 0.709 nan 8.290 nan 0.000 0.555 26 D N 1.406 121.830 120.400 0.039 0.000 2.419 26 D HA 0.450 5.090 4.640 0.000 0.000 0.236 26 D C 0.328 176.636 176.300 0.013 0.000 1.165 26 D CA 0.781 54.798 54.000 0.028 0.000 0.882 26 D CB 0.910 41.738 40.800 0.047 0.000 1.201 26 D HN 0.458 nan 8.370 nan 0.000 0.443 27 T N 0.246 114.785 114.554 -0.024 0.000 2.771 27 T HA 0.460 4.810 4.350 0.000 0.000 0.281 27 T C -0.727 173.916 174.700 -0.095 0.000 0.982 27 T CA -0.814 61.249 62.100 -0.060 0.000 0.978 27 T CB 0.781 69.604 68.868 -0.075 0.000 0.930 27 T HN 0.335 nan 8.240 nan 0.000 0.447 28 V N 5.348 125.179 119.914 -0.138 0.000 2.881 28 V HA 0.772 4.892 4.120 0.000 0.000 0.316 28 V C -0.506 175.485 176.094 -0.171 0.000 1.070 28 V CA -1.139 61.041 62.300 -0.200 0.000 0.976 28 V CB 1.864 33.445 31.823 -0.404 0.000 1.038 28 V HN 0.904 nan 8.190 nan 0.000 0.446 29 R N 3.871 124.279 120.500 -0.153 0.000 2.360 29 R HA 0.540 4.880 4.340 0.000 0.000 0.318 29 R C -1.345 174.896 176.300 -0.098 0.000 0.950 29 R CA -0.291 55.741 56.100 -0.114 0.000 0.837 29 R CB 1.286 31.535 30.300 -0.085 0.000 1.165 29 R HN 0.741 nan 8.270 nan 0.000 0.458 30 V N 1.402 121.277 119.914 -0.065 0.000 2.435 30 V HA 0.572 4.692 4.120 0.000 0.000 0.290 30 V C -0.275 175.803 176.094 -0.025 0.000 1.030 30 V CA -0.559 61.693 62.300 -0.081 0.000 0.881 30 V CB 1.957 33.671 31.823 -0.182 0.000 0.983 30 V HN 0.644 nan 8.190 nan 0.000 0.445 31 S N 5.513 121.203 115.700 -0.016 0.000 2.415 31 S HA 0.473 4.943 4.470 0.000 0.000 0.313 31 S C -0.710 173.925 174.600 0.059 0.000 1.067 31 S CA -0.193 58.023 58.200 0.028 0.000 1.099 31 S CB -0.058 63.147 63.200 0.007 0.000 0.991 31 S HN 0.793 nan 8.310 nan 0.000 0.491 32 Y N 2.786 123.042 120.300 -0.073 0.000 2.335 32 Y HA 0.349 4.899 4.550 0.000 0.000 0.323 32 Y C 0.358 176.251 175.900 -0.011 0.000 1.224 32 Y CA -0.851 57.209 58.100 -0.067 0.000 1.241 32 Y CB 0.753 39.182 38.460 -0.051 0.000 1.235 32 Y HN 0.389 nan 8.280 nan 0.000 0.492 33 K N 4.006 124.155 120.400 -0.418 0.000 2.253 33 K HA 0.515 4.835 4.320 0.000 0.000 0.277 33 K C -1.467 174.999 176.600 -0.225 0.000 1.053 33 K CA -0.539 55.594 56.287 -0.256 0.000 0.892 33 K CB 1.051 33.399 32.500 -0.252 0.000 1.102 33 K HN 0.338 nan 8.250 nan 0.000 0.469 34 V N 2.885 122.773 119.914 -0.044 0.000 2.680 34 V HA 0.279 4.399 4.120 0.000 0.000 0.309 34 V C -0.539 175.561 176.094 0.009 0.000 1.052 34 V CA -1.207 61.106 62.300 0.022 0.000 0.908 34 V CB 1.736 33.620 31.823 0.101 0.000 1.001 34 V HN 0.571 nan 8.190 nan 0.000 0.431 35 K N 2.800 123.209 120.400 0.014 0.000 2.265 35 K HA 0.272 4.592 4.320 0.000 0.000 0.242 35 K C 0.209 176.819 176.600 0.017 0.000 1.137 35 K CA -0.081 56.211 56.287 0.010 0.000 1.082 35 K CB -0.028 32.477 32.500 0.007 0.000 1.731 35 K HN 0.857 nan 8.250 nan 0.000 0.392 36 E N 1.319 121.530 120.200 0.018 0.000 2.129 36 E HA 0.430 4.780 4.350 0.000 0.000 0.283 36 E C 0.589 177.196 176.600 0.013 0.000 1.080 36 E CA -0.414 55.997 56.400 0.018 0.000 0.867 36 E CB 0.396 30.108 29.700 0.021 0.000 1.056 36 E HN 0.450 nan 8.360 nan 0.000 0.404 37 G N 4.530 113.337 108.800 0.011 0.000 2.509 37 G HA2 -0.380 3.580 3.960 0.000 0.000 0.256 37 G HA3 -0.380 3.580 3.960 0.000 0.000 0.256 37 G C 0.482 175.386 174.900 0.007 0.000 1.152 37 G CA 0.186 45.291 45.100 0.008 0.000 0.951 37 G HN 0.759 nan 8.290 nan 0.000 0.559 38 N N 1.382 120.086 118.700 0.006 0.000 2.282 38 N HA 0.036 4.776 4.740 0.000 0.000 0.185 38 N C 1.275 176.787 175.510 0.003 0.000 1.099 38 N CA 1.029 54.082 53.050 0.004 0.000 0.878 38 N CB 0.124 38.613 38.487 0.004 0.000 0.993 38 N HN 1.095 nan 8.380 nan 0.000 0.481 39 R N 0.087 120.589 120.500 0.003 0.000 2.527 39 R HA 0.547 4.887 4.340 0.000 0.000 0.236 39 R C -0.882 175.419 176.300 0.000 0.000 1.257 39 R CA -0.208 55.893 56.100 0.002 0.000 1.088 39 R CB 0.173 30.475 30.300 0.003 0.000 1.396 39 R HN -0.147 nan 8.270 nan 0.000 0.571 40 T N 0.234 114.787 114.554 -0.002 0.000 3.933 40 T HA 0.307 4.657 4.350 0.000 0.000 0.357 40 T C -1.475 173.220 174.700 -0.007 0.000 1.077 40 T CA -0.818 61.278 62.100 -0.007 0.000 1.082 40 T CB 1.155 70.013 68.868 -0.017 0.000 1.158 40 T HN 0.763 nan 8.240 nan 0.000 0.472 41 R N 2.089 122.588 120.500 -0.002 0.000 3.228 41 R HA 0.907 5.247 4.340 0.000 0.000 0.229 41 R C -1.087 175.212 176.300 -0.000 0.000 1.583 41 R CA -0.943 55.157 56.100 0.001 0.000 1.035 41 R CB 0.361 30.668 30.300 0.012 0.000 1.696 41 R HN 0.316 nan 8.270 nan 0.000 0.523 42 I N 0.562 121.139 120.570 0.011 0.000 2.406 42 I HA 0.288 4.458 4.170 0.000 0.000 0.290 42 I C -0.901 175.245 176.117 0.048 0.000 0.999 42 I CA -0.155 61.157 61.300 0.020 0.000 1.124 42 I CB 1.764 39.770 38.000 0.010 0.000 1.289 42 I HN 0.479 nan 8.210 nan 0.000 0.441 43 Q N 5.026 124.875 119.800 0.082 0.000 2.333 43 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 43 Q C -1.458 174.622 176.000 0.134 0.000 0.989 43 Q CA -0.754 55.111 55.803 0.103 0.000 0.842 43 Q CB 1.214 30.021 28.738 0.115 0.000 1.262 43 Q HN 0.466 nan 8.270 nan 0.000 0.451 44 D N 3.123 123.593 120.400 0.117 0.000 2.256 44 D HA 0.229 4.869 4.640 0.000 0.000 0.250 44 D C -1.270 175.166 176.300 0.226 0.000 1.093 44 D CA 0.153 54.231 54.000 0.131 0.000 0.882 44 D CB 0.678 41.520 40.800 0.070 0.000 1.185 44 D HN 0.374 nan 8.370 nan 0.000 0.437 45 F N 1.842 121.812 119.950 0.034 0.000 2.460 45 F HA 0.296 4.823 4.527 0.000 0.000 0.341 45 F C -0.560 175.258 175.800 0.031 0.000 1.130 45 F CA -1.094 56.939 58.000 0.055 0.000 0.962 45 F CB 1.235 40.316 39.000 0.136 0.000 1.171 45 F HN 0.202 nan 8.300 nan 0.000 0.436 46 E N 4.668 124.714 120.200 -0.256 0.000 2.220 46 E HA 0.652 5.002 4.350 0.000 0.000 0.256 46 E C -0.837 175.529 176.600 -0.389 0.000 0.881 46 E CA -0.554 55.678 56.400 -0.280 0.000 0.766 46 E CB 1.276 30.898 29.700 -0.129 0.000 1.187 46 E HN 0.932 nan 8.360 nan 0.000 0.419 47 G N 2.945 111.495 108.800 -0.417 0.000 2.550 47 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 47 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 47 G C -1.114 173.655 174.900 -0.219 0.000 1.402 47 G CA -0.904 43.997 45.100 -0.332 0.000 0.784 47 G HN 0.409 nan 8.290 nan 0.000 0.482 48 I N 0.016 120.495 120.570 -0.152 0.000 2.882 48 I HA 0.340 4.510 4.170 0.000 0.000 0.286 48 I C 0.794 176.881 176.117 -0.050 0.000 1.139 48 I CA -0.303 60.942 61.300 -0.090 0.000 1.379 48 I CB 1.553 39.502 38.000 -0.086 0.000 1.410 48 I HN 0.224 nan 8.210 nan 0.000 0.594 49 V N 6.239 126.162 119.914 0.016 0.000 2.407 49 V HA 0.238 4.358 4.120 0.000 0.000 0.278 49 V C 0.531 176.639 176.094 0.022 0.000 1.037 49 V CA 0.036 62.400 62.300 0.107 0.000 0.900 49 V CB 0.988 32.964 31.823 0.254 0.000 0.983 49 V HN 0.635 nan 8.190 nan 0.000 0.459 50 I N 6.187 126.742 120.570 -0.025 0.000 3.462 50 I HA 0.394 4.564 4.170 0.000 0.000 0.290 50 I C 0.822 176.811 176.117 -0.213 0.000 1.236 50 I CA 0.633 61.840 61.300 -0.154 0.000 1.418 50 I CB -0.142 37.727 38.000 -0.218 0.000 1.102 50 I HN 0.684 nan 8.210 nan 0.000 0.441 51 R N 1.180 121.618 120.500 -0.104 0.000 2.644 51 R HA 0.371 4.711 4.340 0.000 0.000 0.257 51 R C -2.318 174.006 176.300 0.040 0.000 1.082 51 R CA -0.408 55.630 56.100 -0.104 0.000 0.927 51 R CB 0.794 30.929 30.300 -0.276 0.000 1.258 51 R HN 0.015 nan 8.270 nan 0.000 0.459 52 I N 5.239 125.829 120.570 0.033 0.000 2.476 52 I HA 0.371 4.541 4.170 0.000 0.000 0.281 52 I C -0.055 176.074 176.117 0.020 0.000 1.040 52 I CA -0.898 60.437 61.300 0.058 0.000 1.094 52 I CB 1.737 39.727 38.000 -0.018 0.000 1.219 52 I HN 0.505 nan 8.210 nan 0.000 0.450 53 R N 5.880 126.401 120.500 0.034 0.000 2.229 53 R HA 0.660 5.000 4.340 0.000 0.000 0.332 53 R C -0.795 175.504 176.300 -0.001 0.000 0.989 53 R CA -0.764 55.346 56.100 0.016 0.000 0.842 53 R CB 1.197 31.511 30.300 0.023 0.000 1.119 53 R HN 0.511 nan 8.270 nan 0.000 0.456 54 R N 2.306 122.796 120.500 -0.016 0.000 2.428 54 R HA 0.248 4.588 4.340 0.000 0.000 0.294 54 R C -0.566 175.718 176.300 -0.027 0.000 1.000 54 R CA -0.917 55.164 56.100 -0.032 0.000 0.960 54 R CB 1.198 31.476 30.300 -0.037 0.000 1.076 54 R HN 0.672 nan 8.270 nan 0.000 0.475 55 N N 0.618 119.293 118.700 -0.041 0.000 2.679 55 N HA 0.151 4.891 4.740 0.000 0.000 0.240 55 N C 0.079 175.579 175.510 -0.016 0.000 1.537 55 N CA 0.761 53.796 53.050 -0.025 0.000 0.793 55 N CB 0.954 39.425 38.487 -0.027 0.000 1.391 55 N HN 0.893 nan 8.380 nan 0.000 0.524 56 G N 1.383 110.183 108.800 0.000 0.000 2.601 56 G HA2 -0.447 3.513 3.960 0.000 0.000 0.306 56 G HA3 -0.447 3.513 3.960 0.000 0.000 0.306 56 G C 0.777 175.696 174.900 0.032 0.000 1.172 56 G CA 0.695 45.822 45.100 0.046 0.000 0.966 56 G HN 0.430 nan 8.290 nan 0.000 0.542 57 F N 3.570 123.474 119.950 -0.076 0.000 2.044 57 F HA 0.131 4.658 4.527 0.000 0.000 0.286 57 F C 2.063 177.731 175.800 -0.221 0.000 1.173 57 F CA 1.393 59.315 58.000 -0.130 0.000 1.141 57 F CB -0.418 38.589 39.000 0.012 0.000 1.012 57 F HN 0.550 nan 8.300 nan 0.000 0.482 58 N N 1.658 119.942 118.700 -0.694 0.000 2.874 58 N HA -0.022 4.718 4.740 0.000 0.000 0.316 58 N C -0.452 174.856 175.510 -0.337 0.000 1.205 58 N CA 0.272 52.889 53.050 -0.720 0.000 1.180 58 N CB -0.548 37.686 38.487 -0.421 0.000 1.450 58 N HN 0.346 nan 8.380 nan 0.000 0.528 59 T N -1.060 113.302 114.554 -0.320 0.000 2.948 59 T HA 0.597 4.947 4.350 0.000 0.000 0.285 59 T C 0.169 174.839 174.700 -0.051 0.000 1.019 59 T CA -0.439 61.573 62.100 -0.146 0.000 1.013 59 T CB 2.121 70.914 68.868 -0.124 0.000 1.117 59 T HN 0.427 nan 8.240 nan 0.000 0.533 60 T N -0.705 113.879 114.554 0.051 0.000 2.787 60 T HA 0.757 5.107 4.350 0.000 0.000 0.297 60 T C -1.161 173.722 174.700 0.304 0.000 1.221 60 T CA -1.055 61.153 62.100 0.179 0.000 1.006 60 T CB 1.345 70.227 68.868 0.022 0.000 1.328 60 T HN 1.154 nan 8.240 nan 0.000 0.509 61 F N -1.096 118.915 119.950 0.101 0.000 2.645 61 F HA 0.828 5.355 4.527 0.000 0.000 0.310 61 F C -0.619 175.245 175.800 0.107 0.000 1.102 61 F CA -0.972 57.103 58.000 0.125 0.000 0.952 61 F CB 1.735 40.905 39.000 0.283 0.000 1.326 61 F HN 0.879 nan 8.300 nan 0.000 0.456 62 T N -0.054 114.518 114.554 0.031 0.000 2.841 62 T HA 0.762 5.112 4.350 0.000 0.000 0.283 62 T C -1.233 173.491 174.700 0.041 0.000 1.000 62 T CA -0.750 61.282 62.100 -0.113 0.000 0.977 62 T CB 1.491 70.296 68.868 -0.105 0.000 0.979 62 T HN 0.763 nan 8.240 nan 0.000 0.446 63 V N 2.869 122.814 119.914 0.052 0.000 2.459 63 V HA 0.671 4.791 4.120 0.000 0.000 0.295 63 V C 0.208 176.320 176.094 0.029 0.000 1.029 63 V CA -1.069 61.269 62.300 0.063 0.000 0.874 63 V CB 1.368 33.229 31.823 0.063 0.000 0.985 63 V HN 1.051 nan 8.190 nan 0.000 0.438 64 R N 3.951 124.413 120.500 -0.062 0.000 2.589 64 R HA 0.781 5.121 4.340 0.000 0.000 0.293 64 R C -0.836 175.402 176.300 -0.103 0.000 0.963 64 R CA -0.682 55.404 56.100 -0.024 0.000 0.905 64 R CB 1.690 31.970 30.300 -0.034 0.000 1.144 64 R HN 0.963 nan 8.270 nan 0.000 0.459 65 K N 1.229 121.617 120.400 -0.020 0.000 2.557 65 K HA 0.235 4.555 4.320 0.000 0.000 0.261 65 K C -1.738 174.876 176.600 0.022 0.000 0.932 65 K CA -0.929 55.327 56.287 -0.051 0.000 0.829 65 K CB 2.132 34.547 32.500 -0.141 0.000 1.358 65 K HN 0.263 nan 8.250 nan 0.000 0.430 66 V N 2.437 122.346 119.914 -0.009 0.000 2.372 66 V HA 0.189 4.309 4.120 0.000 0.000 0.261 66 V C -0.391 175.700 176.094 -0.005 0.000 1.055 66 V CA -0.114 62.189 62.300 0.006 0.000 0.930 66 V CB 0.893 32.713 31.823 -0.006 0.000 1.031 66 V HN 0.781 nan 8.190 nan 0.000 0.479 67 S N 5.350 121.067 115.700 0.030 0.000 2.433 67 S HA 0.531 5.001 4.470 0.000 0.000 0.310 67 S C -0.605 174.040 174.600 0.075 0.000 1.097 67 S CA -0.401 57.795 58.200 -0.007 0.000 1.103 67 S CB -0.044 63.198 63.200 0.070 0.000 0.992 67 S HN 0.627 nan 8.310 nan 0.000 0.469 68 Y N 2.210 122.527 120.300 0.029 0.000 2.983 68 Y HA -0.246 4.304 4.550 0.000 0.000 0.185 68 Y C 1.464 177.374 175.900 0.017 0.000 1.476 68 Y CA 1.136 59.248 58.100 0.021 0.000 0.866 68 Y CB -1.713 36.758 38.460 0.020 0.000 1.331 68 Y HN 1.233 nan 8.280 nan 0.000 0.403 69 G N -0.498 108.378 108.800 0.126 0.000 2.280 69 G HA2 -0.163 3.797 3.960 0.000 0.000 0.282 69 G HA3 -0.163 3.797 3.960 0.000 0.000 0.282 69 G C -0.139 174.803 174.900 0.070 0.000 1.000 69 G CA 0.464 45.614 45.100 0.082 0.000 0.751 69 G HN 0.918 nan 8.290 nan 0.000 0.515 70 V N -0.417 119.544 119.914 0.079 0.000 2.623 70 V HA 0.726 4.846 4.120 0.000 0.000 0.304 70 V C 0.836 176.963 176.094 0.055 0.000 1.054 70 V CA -0.514 61.823 62.300 0.062 0.000 0.882 70 V CB 1.700 33.565 31.823 0.070 0.000 1.002 70 V HN 0.688 nan 8.190 nan 0.000 0.424 71 G N 2.838 111.662 108.800 0.040 0.000 2.441 71 G HA2 0.500 4.460 3.960 0.000 0.000 0.243 71 G HA3 0.500 4.460 3.960 0.000 0.000 0.243 71 G C -0.745 174.185 174.900 0.050 0.000 1.281 71 G CA -0.013 45.111 45.100 0.040 0.000 0.854 71 G HN 0.651 nan 8.290 nan 0.000 0.560 72 V N 1.999 121.959 119.914 0.078 0.000 2.932 72 V HA 0.473 4.593 4.120 0.000 0.000 0.307 72 V C -0.636 175.546 176.094 0.148 0.000 1.147 72 V CA -0.828 61.523 62.300 0.085 0.000 0.951 72 V CB 2.282 34.163 31.823 0.097 0.000 1.031 72 V HN 0.911 nan 8.190 nan 0.000 0.426 73 E N 3.175 123.413 120.200 0.064 0.000 2.272 73 E HA 0.670 5.020 4.350 0.000 0.000 0.269 73 E C -1.265 175.272 176.600 -0.106 0.000 0.877 73 E CA -0.954 55.487 56.400 0.069 0.000 0.755 73 E CB 3.108 32.815 29.700 0.011 0.000 1.192 73 E HN 0.493 nan 8.360 nan 0.000 0.422 74 R N 2.145 122.560 120.500 -0.142 0.000 2.599 74 R HA 0.542 4.882 4.340 0.000 0.000 0.295 74 R C -0.551 175.283 176.300 -0.777 0.000 0.963 74 R CA -0.711 55.024 56.100 -0.607 0.000 0.883 74 R CB 1.777 31.459 30.300 -1.030 0.000 1.171 74 R HN 0.440 nan 8.270 nan 0.000 0.450 75 I N 3.438 123.525 120.570 -0.805 0.000 2.336 75 I HA 0.352 4.522 4.170 0.000 0.000 0.292 75 I C -0.664 174.923 176.117 -0.882 0.000 0.991 75 I CA -0.372 60.531 61.300 -0.662 0.000 1.227 75 I CB 0.861 38.653 38.000 -0.347 0.000 1.366 75 I HN 0.373 nan 8.210 nan 0.000 0.466 76 F N 6.463 126.054 119.950 -0.598 0.000 2.520 76 F HA 0.402 4.929 4.527 0.000 0.000 0.322 76 F C -2.279 173.368 175.800 -0.256 0.000 1.103 76 F CA -2.478 55.209 58.000 -0.522 0.000 0.926 76 F CB 1.928 40.490 39.000 -0.731 0.000 1.154 76 F HN 0.223 nan 8.300 nan 0.000 0.453 77 P HA 0.107 nan 4.420 nan 0.000 0.268 77 P C 1.118 178.596 177.300 0.298 0.000 1.541 77 P CA 0.122 63.305 63.100 0.138 0.000 1.093 77 P CB 0.511 32.257 31.700 0.077 0.000 1.551 78 L N 3.414 124.899 121.223 0.436 0.000 2.125 78 L HA -0.296 4.044 4.340 0.000 0.000 0.234 78 L C 0.873 178.047 176.870 0.508 0.000 1.110 78 L CA 2.053 57.221 54.840 0.547 0.000 0.832 78 L CB -0.450 41.812 42.059 0.339 0.000 0.922 78 L HN 0.562 nan 8.230 nan 0.000 0.449 79 H N -0.790 118.383 119.070 0.172 0.000 2.820 79 H HA 0.099 4.655 4.556 0.000 0.000 0.291 79 H C 0.538 176.018 175.328 0.253 0.000 1.412 79 H CA -0.416 55.771 56.048 0.232 0.000 1.176 79 H CB 0.048 30.033 29.762 0.371 0.000 1.467 79 H HN 0.214 nan 8.280 nan 0.000 0.517 80 S N 1.127 117.026 115.700 0.332 0.000 2.601 80 S HA 0.099 4.569 4.470 0.000 0.000 0.271 80 S C -1.482 173.250 174.600 0.221 0.000 1.305 80 S CA -1.475 56.892 58.200 0.279 0.000 1.022 80 S CB 1.285 64.669 63.200 0.307 0.000 0.940 80 S HN 0.153 nan 8.310 nan 0.000 0.525 81 P HA 0.135 nan 4.420 nan 0.000 0.222 81 P C 0.949 178.257 177.300 0.014 0.000 1.157 81 P CA 0.501 63.661 63.100 0.100 0.000 0.816 81 P CB 0.011 31.772 31.700 0.102 0.000 0.813 82 L N -1.191 120.005 121.223 -0.046 0.000 2.456 82 L HA -0.055 4.285 4.340 0.000 0.000 0.224 82 L C 1.104 177.814 176.870 -0.266 0.000 1.148 82 L CA 0.837 55.502 54.840 -0.292 0.000 0.825 82 L CB -1.139 40.502 42.059 -0.697 0.000 0.937 82 L HN -0.047 nan 8.230 nan 0.000 0.450 83 I N -0.053 120.504 120.570 -0.022 0.000 2.452 83 I HA -0.037 4.133 4.170 0.000 0.000 0.287 83 I C 1.343 177.458 176.117 -0.003 0.000 1.079 83 I CA 0.277 61.599 61.300 0.038 0.000 1.387 83 I CB 1.105 39.175 38.000 0.116 0.000 1.404 83 I HN 0.262 nan 8.210 nan 0.000 0.522 84 Q N 7.617 127.404 119.800 -0.022 0.000 2.042 84 Q HA 0.028 4.368 4.340 0.000 0.000 0.194 84 Q C 0.198 176.191 176.000 -0.010 0.000 0.978 84 Q CA 0.832 56.622 55.803 -0.021 0.000 0.828 84 Q CB 0.478 29.199 28.738 -0.027 0.000 0.901 84 Q HN 0.710 nan 8.270 nan 0.000 0.461 85 K N -0.781 119.610 120.400 -0.014 0.000 2.349 85 K HA 0.519 4.839 4.320 0.000 0.000 0.243 85 K C -0.532 176.048 176.600 -0.034 0.000 1.058 85 K CA -0.778 55.497 56.287 -0.020 0.000 0.871 85 K CB 1.597 34.084 32.500 -0.022 0.000 1.337 85 K HN 0.227 nan 8.250 nan 0.000 0.469 86 I N 0.976 121.512 120.570 -0.057 0.000 2.727 86 I HA 0.097 4.267 4.170 0.000 0.000 0.324 86 I C -1.319 174.713 176.117 -0.141 0.000 1.479 86 I CA -0.366 60.869 61.300 -0.108 0.000 0.802 86 I CB 0.423 38.348 38.000 -0.126 0.000 1.934 86 I HN 0.748 nan 8.210 nan 0.000 0.587 87 D N 2.848 123.191 120.400 -0.095 0.000 2.658 87 D HA 0.004 4.644 4.640 0.000 0.000 0.230 87 D C 0.117 176.346 176.300 -0.118 0.000 1.118 87 D CA 0.768 54.717 54.000 -0.085 0.000 0.848 87 D CB 0.617 41.381 40.800 -0.059 0.000 1.160 87 D HN 0.454 nan 8.370 nan 0.000 0.497 88 I N 2.765 123.270 120.570 -0.108 0.000 2.428 88 I HA 0.330 4.500 4.170 0.000 0.000 0.296 88 I C 0.647 176.719 176.117 -0.074 0.000 0.985 88 I CA -0.460 60.770 61.300 -0.117 0.000 1.260 88 I CB 1.593 39.536 38.000 -0.095 0.000 1.389 88 I HN 0.286 nan 8.210 nan 0.000 0.484 89 V N 2.299 122.169 119.914 -0.073 0.000 2.599 89 V HA 0.388 4.508 4.120 0.000 0.000 0.237 89 V C 0.582 176.652 176.094 -0.039 0.000 1.081 89 V CA 0.647 62.914 62.300 -0.054 0.000 1.107 89 V CB -0.596 31.192 31.823 -0.060 0.000 0.808 89 V HN 0.889 nan 8.190 nan 0.000 0.486 90 Q N 0.468 120.245 119.800 -0.039 0.000 2.423 90 Q HA 0.622 4.962 4.340 0.000 0.000 0.278 90 Q C -1.072 174.919 176.000 -0.014 0.000 1.097 90 Q CA -0.724 55.064 55.803 -0.025 0.000 0.809 90 Q CB 2.108 30.830 28.738 -0.027 0.000 1.391 90 Q HN 0.673 nan 8.270 nan 0.000 0.428 91 R N 0.945 121.443 120.500 -0.003 0.000 2.750 91 R HA 0.927 5.267 4.340 0.000 0.000 0.281 91 R C -0.515 175.791 176.300 0.010 0.000 0.972 91 R CA -1.075 55.031 56.100 0.009 0.000 0.912 91 R CB 1.935 32.245 30.300 0.016 0.000 1.187 91 R HN 0.711 nan 8.270 nan 0.000 0.464 92 G N 0.754 109.564 108.800 0.016 0.000 2.695 92 G HA2 0.358 4.318 3.960 0.000 0.000 0.290 92 G HA3 0.358 4.318 3.960 0.000 0.000 0.290 92 G C -1.042 173.874 174.900 0.026 0.000 1.410 92 G CA -0.887 44.224 45.100 0.018 0.000 0.844 92 G HN 0.180 nan 8.290 nan 0.000 0.478 93 R N 0.453 120.971 120.500 0.029 0.000 2.248 93 R HA 0.416 4.756 4.340 0.000 0.000 0.328 93 R C 1.010 177.342 176.300 0.054 0.000 1.067 93 R CA 0.338 56.459 56.100 0.035 0.000 0.924 93 R CB 1.202 31.520 30.300 0.030 0.000 1.013 93 R HN 0.575 nan 8.270 nan 0.000 0.454 94 A N 3.149 126.003 122.820 0.057 0.000 1.887 94 A HA -0.053 4.267 4.320 0.000 0.000 0.212 94 A C 1.422 179.061 177.584 0.091 0.000 1.198 94 A CA 0.918 53.008 52.037 0.087 0.000 0.628 94 A CB -0.019 19.023 19.000 0.071 0.000 0.847 94 A HN 0.740 nan 8.150 nan 0.000 0.449 95 R N -1.946 118.585 120.500 0.052 0.000 3.953 95 R HA -0.197 4.143 4.340 0.000 0.000 0.448 95 R C 0.407 176.722 176.300 0.025 0.000 1.016 95 R CA 2.095 58.212 56.100 0.029 0.000 1.398 95 R CB -1.639 28.671 30.300 0.017 0.000 2.021 95 R HN 0.746 nan 8.270 nan 0.000 0.538 96 R N -2.365 118.171 120.500 0.059 0.000 2.922 96 R HA 0.775 5.115 4.340 0.000 0.000 0.256 96 R C 0.276 176.620 176.300 0.073 0.000 1.138 96 R CA 0.003 56.142 56.100 0.065 0.000 0.995 96 R CB 0.893 31.258 30.300 0.108 0.000 1.226 96 R HN 0.024 nan 8.270 nan 0.000 0.481 97 A N 0.811 123.675 122.820 0.073 0.000 2.265 97 A HA 0.362 4.682 4.320 0.000 0.000 0.226 97 A C -0.438 177.174 177.584 0.046 0.000 1.937 97 A CA 0.378 52.446 52.037 0.052 0.000 0.771 97 A CB -0.263 18.764 19.000 0.045 0.000 1.421 97 A HN 0.373 nan 8.150 nan 0.000 0.570 98 K N 1.412 121.849 120.400 0.061 0.000 2.284 98 K HA 0.463 4.783 4.320 0.000 0.000 0.287 98 K C -1.110 175.524 176.600 0.055 0.000 1.081 98 K CA -0.097 56.185 56.287 -0.010 0.000 0.910 98 K CB 0.609 33.178 32.500 0.116 0.000 1.088 98 K HN 0.346 nan 8.250 nan 0.000 0.478 99 L N 1.911 123.098 121.223 -0.060 0.000 2.956 99 L HA 0.338 4.678 4.340 0.000 0.000 0.232 99 L C 0.026 176.805 176.870 -0.153 0.000 1.291 99 L CA -0.253 54.627 54.840 0.066 0.000 1.122 99 L CB -0.715 41.345 42.059 0.002 0.000 1.461 99 L HN 0.479 nan 8.230 nan 0.000 0.470 100 Y N -0.155 120.172 120.300 0.046 0.000 2.574 100 Y HA -0.161 4.389 4.550 0.000 0.000 0.294 100 Y C 2.158 178.047 175.900 -0.018 0.000 1.142 100 Y CA 0.976 59.069 58.100 -0.012 0.000 1.314 100 Y CB -0.659 37.822 38.460 0.035 0.000 0.991 100 Y HN 0.552 nan 8.280 nan 0.000 0.555 101 F N 0.503 120.549 119.950 0.160 0.000 2.202 101 F HA -0.232 4.295 4.527 0.000 0.000 0.301 101 F C 1.909 177.748 175.800 0.065 0.000 1.082 101 F CA 0.953 59.010 58.000 0.094 0.000 1.313 101 F CB -1.451 37.588 39.000 0.066 0.000 1.024 101 F HN 0.092 nan 8.300 nan 0.000 0.495 102 I N -0.076 120.063 120.570 -0.718 0.000 2.454 102 I HA -0.108 4.062 4.170 0.000 0.000 0.254 102 I C 2.338 178.367 176.117 -0.146 0.000 1.156 102 I CA 1.115 62.147 61.300 -0.446 0.000 1.433 102 I CB -0.900 36.762 38.000 -0.563 0.000 1.082 102 I HN 0.010 nan 8.210 nan 0.000 0.432 103 R N 1.510 121.958 120.500 -0.087 0.000 2.134 103 R HA -0.206 4.134 4.340 0.000 0.000 0.248 103 R C 1.979 178.283 176.300 0.008 0.000 1.143 103 R CA 2.317 58.409 56.100 -0.012 0.000 0.957 103 R CB -0.705 29.621 30.300 0.043 0.000 0.867 103 R HN 0.622 nan 8.270 nan 0.000 0.441 104 N N 0.594 119.314 118.700 0.034 0.000 2.174 104 N HA -0.087 4.654 4.740 0.000 0.000 0.191 104 N C 0.748 176.283 175.510 0.041 0.000 1.059 104 N CA 0.531 53.607 53.050 0.044 0.000 0.889 104 N CB -0.494 38.032 38.487 0.065 0.000 1.069 104 N HN 0.094 nan 8.380 nan 0.000 0.461 105 L N 2.690 123.953 121.223 0.066 0.000 2.415 105 L HA 0.077 4.417 4.340 0.000 0.000 0.269 105 L C -0.229 176.669 176.870 0.046 0.000 1.244 105 L CA -0.217 54.660 54.840 0.062 0.000 1.113 105 L CB -0.480 41.631 42.059 0.087 0.000 1.352 105 L HN 0.252 nan 8.230 nan 0.000 0.433 106 S N 1.439 117.148 115.700 0.015 0.000 2.519 106 S HA 0.765 5.235 4.470 0.000 0.000 0.309 106 S C -0.618 173.982 174.600 -0.001 0.000 1.100 106 S CA -0.689 57.505 58.200 -0.010 0.000 1.059 106 S CB 2.370 65.548 63.200 -0.038 0.000 1.008 106 S HN 0.630 nan 8.310 nan 0.000 0.478 107 D N 3.201 123.601 120.400 -0.001 0.000 5.307 107 D HA -0.030 4.610 4.640 0.000 0.000 0.301 107 D C 0.688 176.989 176.300 0.002 0.000 1.916 107 D CA -0.558 53.443 54.000 0.002 0.000 0.900 107 D CB -0.298 40.507 40.800 0.009 0.000 2.375 107 D HN 0.499 nan 8.370 nan 0.000 0.561 108 R N 0.521 121.026 120.500 0.008 0.000 2.300 108 R HA 0.110 4.450 4.340 0.000 0.000 0.199 108 R C 1.309 177.618 176.300 0.016 0.000 0.920 108 R CA 0.468 56.573 56.100 0.009 0.000 1.046 108 R CB 0.339 30.645 30.300 0.009 0.000 0.984 108 R HN 0.199 nan 8.270 nan 0.000 0.493 109 E N 0.656 120.870 120.200 0.022 0.000 2.140 109 E HA -0.089 4.261 4.350 0.000 0.000 0.191 109 E C 1.770 178.399 176.600 0.047 0.000 0.973 109 E CA 0.477 56.900 56.400 0.037 0.000 0.829 109 E CB 0.072 29.799 29.700 0.045 0.000 0.781 109 E HN 0.357 nan 8.360 nan 0.000 0.466 110 I N 0.962 121.549 120.570 0.029 0.000 2.286 110 I HA -0.299 3.871 4.170 0.000 0.000 0.248 110 I C 2.418 178.549 176.117 0.023 0.000 1.115 110 I CA 0.949 62.260 61.300 0.018 0.000 1.392 110 I CB 0.098 38.082 38.000 -0.028 0.000 1.065 110 I HN 0.028 nan 8.210 nan 0.000 0.418 111 R N 0.038 120.546 120.500 0.015 0.000 2.113 111 R HA -0.247 4.093 4.340 0.000 0.000 0.231 111 R C 2.505 178.821 176.300 0.027 0.000 1.129 111 R CA 1.844 57.952 56.100 0.013 0.000 0.915 111 R CB -0.645 29.660 30.300 0.008 0.000 0.837 111 R HN 0.293 nan 8.270 nan 0.000 0.430 112 R N 1.186 121.705 120.500 0.032 0.000 2.113 112 R HA -0.216 4.124 4.340 0.000 0.000 0.244 112 R C 1.802 178.133 176.300 0.053 0.000 1.142 112 R CA 1.876 57.998 56.100 0.036 0.000 0.953 112 R CB -0.125 30.196 30.300 0.035 0.000 0.860 112 R HN -0.041 nan 8.270 nan 0.000 0.438 113 K N 0.020 120.469 120.400 0.081 0.000 2.288 113 K HA 0.099 4.419 4.320 0.000 0.000 0.201 113 K C 0.363 177.035 176.600 0.120 0.000 1.048 113 K CA 0.696 57.060 56.287 0.128 0.000 0.956 113 K CB 0.186 32.833 32.500 0.246 0.000 0.746 113 K HN 0.177 nan 8.250 nan 0.000 0.461 114 L N 2.800 124.069 121.223 0.077 0.000 2.433 114 L HA 0.325 4.665 4.340 0.000 0.000 0.256 114 L C -0.069 176.820 176.870 0.032 0.000 1.063 114 L CA -0.799 54.074 54.840 0.055 0.000 0.922 114 L CB 0.853 42.931 42.059 0.032 0.000 1.238 114 L HN 0.053 nan 8.230 nan 0.000 0.466 115 R N 1.669 122.188 120.500 0.031 0.000 2.571 115 R HA 0.689 5.029 4.340 0.000 0.000 0.259 115 R C -0.033 176.276 176.300 0.015 0.000 1.226 115 R CA -0.651 55.461 56.100 0.020 0.000 1.157 115 R CB 0.624 30.936 30.300 0.019 0.000 1.220 115 R HN 0.315 nan 8.270 nan 0.000 0.605 116 A N 1.048 123.874 122.820 0.010 0.000 2.354 116 A HA 0.049 4.369 4.320 0.000 0.000 0.281 116 A C -0.157 177.433 177.584 0.009 0.000 1.174 116 A CA -0.387 51.655 52.037 0.008 0.000 0.828 116 A CB 0.014 19.016 19.000 0.004 0.000 1.099 116 A HN 0.683 nan 8.150 nan 0.000 0.516 117 D N 2.472 122.879 120.400 0.011 0.000 2.767 117 D HA 0.031 4.671 4.640 0.000 0.000 0.231 117 D C 1.202 177.506 176.300 0.008 0.000 1.105 117 D CA 0.083 54.089 54.000 0.011 0.000 1.024 117 D CB -0.405 40.403 40.800 0.014 0.000 1.123 117 D HN 0.560 nan 8.370 nan 0.000 0.470 118 R N 0.732 121.236 120.500 0.006 0.000 2.447 118 R HA -0.160 4.180 4.340 0.000 0.000 0.215 118 R C 1.758 178.061 176.300 0.004 0.000 1.130 118 R CA 0.741 56.844 56.100 0.004 0.000 1.075 118 R CB 0.188 30.490 30.300 0.003 0.000 0.824 118 R HN 0.308 nan 8.270 nan 0.000 0.484 119 K N 0.784 121.187 120.400 0.005 0.000 2.056 119 K HA -0.035 4.285 4.320 0.000 0.000 0.205 119 K C 1.391 177.994 176.600 0.005 0.000 1.035 119 K CA 0.540 56.830 56.287 0.004 0.000 0.955 119 K CB 0.173 32.676 32.500 0.005 0.000 0.769 119 K HN -0.014 nan 8.250 nan 0.000 0.447 120 R N 0.759 121.263 120.500 0.006 0.000 2.366 120 R HA 0.040 4.380 4.340 0.000 0.000 0.201 120 R C 1.640 177.944 176.300 0.007 0.000 1.057 120 R CA 0.276 56.380 56.100 0.007 0.000 1.086 120 R CB -0.078 30.228 30.300 0.011 0.000 0.914 120 R HN 0.377 nan 8.270 nan 0.000 0.476 121 I N 0.050 120.623 120.570 0.005 0.000 2.726 121 I HA -0.139 4.031 4.170 0.000 0.000 0.243 121 I C 1.221 177.339 176.117 0.002 0.000 1.082 121 I CA 0.567 61.869 61.300 0.003 0.000 1.447 121 I CB -0.021 37.980 38.000 0.002 0.000 1.250 121 I HN 0.022 nan 8.210 nan 0.000 0.453 122 D N 0.931 121.332 120.400 0.002 0.000 2.271 122 D HA -0.230 4.410 4.640 0.000 0.000 0.207 122 D C 2.000 178.301 176.300 0.001 0.000 0.983 122 D CA 1.145 55.146 54.000 0.001 0.000 0.878 122 D CB -0.229 40.572 40.800 0.001 0.000 0.920 122 D HN 0.459 nan 8.370 nan 0.000 0.479 123 Q N 0.027 119.828 119.800 0.002 0.000 2.083 123 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 123 Q C 1.418 177.420 176.000 0.002 0.000 0.969 123 Q CA 1.023 56.827 55.803 0.003 0.000 0.838 123 Q CB 0.147 28.887 28.738 0.004 0.000 0.900 123 Q HN 0.250 nan 8.270 nan 0.000 0.436 124 D N 0.242 120.643 120.400 0.003 0.000 2.077 124 D HA -0.099 4.541 4.640 0.000 0.000 0.197 124 D C 1.125 177.425 176.300 -0.000 0.000 0.983 124 D CA 0.892 54.893 54.000 0.002 0.000 0.841 124 D CB -0.049 40.751 40.800 0.001 0.000 0.992 124 D HN -0.025 nan 8.370 nan 0.000 0.450 125 R N 0.653 121.152 120.500 -0.001 0.000 2.400 125 R HA 0.207 4.547 4.340 0.000 0.000 0.207 125 R C 0.524 176.823 176.300 -0.001 0.000 1.192 125 R CA 0.114 56.212 56.100 -0.002 0.000 1.181 125 R CB -0.938 29.360 30.300 -0.002 0.000 0.947 125 R HN 0.190 nan 8.270 nan 0.000 0.479 126 A N 0.118 122.938 122.820 -0.001 0.000 1.922 126 A HA 0.398 4.718 4.320 0.000 0.000 0.192 126 A C 1.645 179.229 177.584 -0.000 0.000 2.007 126 A CA 0.353 52.390 52.037 -0.000 0.000 1.054 126 A CB -0.616 18.384 19.000 0.000 0.000 1.106 126 A HN 0.192 nan 8.150 nan 0.000 0.639 127 A N -0.022 122.798 122.820 0.000 0.000 2.259 127 A HA 0.019 4.339 4.320 0.000 0.000 0.212 127 A C 1.457 179.041 177.584 -0.000 0.000 1.178 127 A CA 1.557 53.594 52.037 0.000 0.000 0.734 127 A CB -0.521 18.480 19.000 0.001 0.000 0.774 127 A HN 0.640 nan 8.150 nan 0.000 0.481 128 E N -1.480 118.719 120.200 -0.001 0.000 2.364 128 E HA 0.062 4.412 4.350 0.000 0.000 0.203 128 E C 2.085 178.684 176.600 -0.002 0.000 0.888 128 E CA -0.169 56.230 56.400 -0.002 0.000 0.989 128 E CB 0.182 29.880 29.700 -0.003 0.000 0.985 128 E HN 0.496 nan 8.360 nan 0.000 0.499 129 R N 0.974 121.472 120.500 -0.002 0.000 2.046 129 R HA 0.147 4.487 4.340 0.000 0.000 0.223 129 R C 2.049 178.347 176.300 -0.002 0.000 1.179 129 R CA 0.958 57.056 56.100 -0.002 0.000 0.952 129 R CB -0.291 30.008 30.300 -0.002 0.000 0.843 129 R HN -0.024 nan 8.270 nan 0.000 0.439 130 A N 0.909 123.728 122.820 -0.002 0.000 2.276 130 A HA 0.081 4.401 4.320 0.000 0.000 0.205 130 A C 1.581 179.164 177.584 -0.001 0.000 1.234 130 A CA 1.135 53.171 52.037 -0.001 0.000 0.797 130 A CB -0.462 18.538 19.000 -0.001 0.000 0.769 130 A HN 0.452 nan 8.150 nan 0.000 0.491 131 A N 0.520 123.339 122.820 -0.002 0.000 1.922 131 A HA 0.133 4.453 4.320 0.000 0.000 0.216 131 A C 1.833 179.415 177.584 -0.002 0.000 1.370 131 A CA 0.959 52.995 52.037 -0.002 0.000 0.627 131 A CB -0.361 18.638 19.000 -0.002 0.000 1.060 131 A HN 0.390 nan 8.150 nan 0.000 0.487 132 K N 0.842 121.240 120.400 -0.002 0.000 2.362 132 K HA -0.184 4.136 4.320 0.000 0.000 0.202 132 K C 1.407 178.006 176.600 -0.003 0.000 1.045 132 K CA 1.595 57.880 56.287 -0.003 0.000 0.936 132 K CB -0.173 32.325 32.500 -0.003 0.000 0.747 132 K HN 0.836 nan 8.250 nan 0.000 0.467 133 E N 0.992 121.191 120.200 -0.002 0.000 2.465 133 E HA -0.010 4.340 4.350 0.000 0.000 0.191 133 E C -0.184 176.415 176.600 -0.002 0.000 1.053 133 E CA -0.043 56.356 56.400 -0.002 0.000 0.869 133 E CB 0.263 29.962 29.700 -0.002 0.000 0.977 133 E HN 0.065 nan 8.360 nan 0.000 0.483 134 E N 1.433 121.632 120.200 -0.002 0.000 1.963 134 E HA 0.357 4.707 4.350 0.000 0.000 0.274 134 E C -0.593 176.006 176.600 -0.002 0.000 1.061 134 E CA 0.330 56.729 56.400 -0.002 0.000 0.847 134 E CB 0.441 30.140 29.700 -0.001 0.000 1.083 134 E HN 0.349 nan 8.360 nan 0.000 0.402 135 A N 4.866 127.685 122.820 -0.002 0.000 2.416 135 A HA -0.211 4.109 4.320 0.000 0.000 0.293 135 A C 0.227 177.810 177.584 -0.002 0.000 1.452 135 A CA 1.145 53.181 52.037 -0.002 0.000 0.738 135 A CB -1.235 17.765 19.000 -0.002 0.000 1.123 135 A HN 0.567 nan 8.150 nan 0.000 0.389 136 Q N -0.789 119.010 119.800 -0.002 0.000 3.796 136 Q HA 0.111 4.451 4.340 0.000 0.000 0.203 136 Q C -0.610 175.389 176.000 -0.002 0.000 0.746 136 Q CA -0.399 55.403 55.803 -0.002 0.000 0.887 136 Q CB 0.304 29.041 28.738 -0.003 0.000 1.565 136 Q HN 0.674 nan 8.270 nan 0.000 0.394 137 K N 0.000 120.399 120.400 -0.002 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543