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 2fir_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.055 19.000 0.092 0.000 0.831 2 N N 1.269 120.006 118.700 0.062 0.000 2.421 2 N HA 0.703 5.442 4.740 -0.002 0.000 0.285 2 N C -0.065 175.489 175.510 0.073 0.000 1.027 2 N CA 0.163 53.250 53.050 0.063 0.000 0.918 2 N CB 1.945 40.465 38.487 0.056 0.000 1.152 2 N HN 1.094 nan 8.380 nan 0.000 0.485 3 A N 2.127 124.999 122.820 0.086 0.000 3.292 3 A HA 0.249 4.568 4.320 -0.002 0.000 0.231 3 A C 0.467 178.139 177.584 0.146 0.000 0.952 3 A CA -0.576 51.520 52.037 0.098 0.000 1.044 3 A CB -0.422 18.612 19.000 0.058 0.000 1.236 3 A HN 0.494 nan 8.150 nan 0.000 0.525 4 F N -0.239 119.716 119.950 0.007 0.000 2.175 4 F HA -0.355 4.171 4.527 -0.002 0.000 0.205 4 F C 0.214 176.015 175.800 0.002 0.000 1.360 4 F CA 2.458 60.460 58.000 0.004 0.000 2.020 4 F CB -1.392 37.611 39.000 0.004 0.000 0.476 4 F HN 0.345 nan 8.300 nan 0.000 0.259 9 R N 1.649 122.149 120.500 -0.001 0.000 2.637 9 R HA 0.572 4.910 4.340 -0.002 0.000 0.269 9 R C -1.964 174.326 176.300 -0.018 0.000 1.089 9 R CA -1.099 54.994 56.100 -0.012 0.000 1.177 9 R CB -0.688 29.602 30.300 -0.016 0.000 1.091 9 R HN -0.004 nan 8.270 nan 0.000 0.540 10 P HA 0.158 nan 4.420 nan 0.000 0.277 10 P C -0.215 177.053 177.300 -0.053 0.000 1.271 10 P CA -0.615 62.461 63.100 -0.039 0.000 0.795 10 P CB 0.348 32.023 31.700 -0.042 0.000 1.101 11 G N -0.144 108.613 108.800 -0.071 0.000 2.391 11 G HA2 0.332 4.290 3.960 -0.002 0.000 0.234 11 G HA3 0.332 4.290 3.960 -0.002 0.000 0.234 11 G C -0.307 174.526 174.900 -0.112 0.000 1.284 11 G CA 0.082 45.124 45.100 -0.098 0.000 0.873 11 G HN 0.558 nan 8.290 nan 0.000 0.549 12 S N 1.524 117.153 115.700 -0.118 0.000 2.626 12 S HA 0.376 4.845 4.470 -0.002 0.000 0.275 12 S C -0.359 174.160 174.600 -0.136 0.000 1.175 12 S CA -0.787 57.340 58.200 -0.121 0.000 0.982 12 S CB 1.036 64.192 63.200 -0.075 0.000 1.093 12 S HN 0.756 nan 8.310 nan 0.000 0.472 22 c N 0.155 119.026 118.600 0.451 0.000 2.358 22 c HA 0.925 5.494 4.570 -0.002 0.000 0.354 22 c C 1.163 175.591 174.090 0.564 0.000 1.183 22 c CA -0.376 56.186 56.329 0.388 0.000 2.150 22 c CB 1.013 43.686 42.510 0.272 0.000 2.361 22 c HN 0.883 nan 8.230 nan 0.000 0.535 23 S N 1.692 117.598 115.700 0.342 0.000 2.655 23 S HA 0.550 5.019 4.470 -0.002 0.000 0.265 23 S C -0.210 174.329 174.600 -0.101 0.000 1.240 23 S CA -0.341 58.015 58.200 0.260 0.000 0.986 23 S CB 0.313 63.588 63.200 0.124 0.000 0.985 23 S HN 0.990 nan 8.310 nan 0.000 0.562 31 F N 1.726 121.568 119.950 -0.180 0.000 2.473 31 F HA 0.181 4.707 4.527 -0.002 0.000 0.294 31 F C 1.688 177.429 175.800 -0.099 0.000 1.103 31 F CA 1.112 59.029 58.000 -0.139 0.000 1.442 31 F CB 0.005 38.923 39.000 -0.135 0.000 1.097 31 F HN -0.110 nan 8.300 nan 0.000 0.547 32 K N -1.055 119.361 120.400 0.027 0.000 5.503 32 K HA -0.321 3.998 4.320 -0.002 0.000 0.447 32 K C 0.229 176.842 176.600 0.021 0.000 0.396 32 K CA 1.931 58.217 56.287 -0.002 0.000 1.904 32 K CB -1.435 31.055 32.500 -0.017 0.000 0.786 32 K HN 0.323 nan 8.250 nan 0.000 0.639 33 D N 0.382 120.815 120.400 0.054 0.000 2.304 33 D HA 0.502 5.141 4.640 -0.002 0.000 0.250 33 D C 0.090 176.420 176.300 0.050 0.000 1.107 33 D CA 0.437 54.465 54.000 0.046 0.000 0.885 33 D CB 1.190 42.019 40.800 0.048 0.000 1.192 33 D HN 0.363 nan 8.370 nan 0.000 0.436 37 T N 2.637 117.139 114.554 -0.086 0.000 2.746 37 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 37 T C 1.581 176.418 174.700 0.229 0.000 1.039 37 T CA 1.617 63.722 62.100 0.008 0.000 1.142 37 T CB -0.085 68.777 68.868 -0.010 0.000 0.866 37 T HN 0.162 nan 8.240 nan 0.000 0.444 38 K N 1.457 121.991 120.400 0.222 0.000 2.000 38 K HA -0.174 4.145 4.320 -0.002 0.000 0.218 38 K C 2.415 179.142 176.600 0.212 0.000 1.053 38 K CA 1.945 58.389 56.287 0.262 0.000 0.946 38 K CB -0.550 32.045 32.500 0.158 0.000 0.723 38 K HN 0.496 nan 8.250 nan 0.000 0.446 39 L N -0.825 120.461 121.223 0.106 0.000 2.362 39 L HA -0.007 4.332 4.340 -0.002 0.000 0.219 39 L C 2.247 179.167 176.870 0.082 0.000 1.134 39 L CA 0.991 55.874 54.840 0.072 0.000 0.807 39 L CB -0.504 41.574 42.059 0.031 0.000 0.927 39 L HN 0.159 nan 8.230 nan 0.000 0.447 40 F N 0.045 119.955 119.950 -0.067 0.000 2.118 40 F HA -0.080 4.446 4.527 -0.002 0.000 0.293 40 F C 2.288 178.188 175.800 0.167 0.000 1.102 40 F CA 1.140 59.102 58.000 -0.064 0.000 1.247 40 F CB -0.628 38.176 39.000 -0.326 0.000 1.017 40 F HN 0.165 nan 8.300 nan 0.000 0.475 41 W N 1.287 122.584 121.300 -0.004 0.000 2.363 41 W HA -0.225 4.434 4.660 -0.002 0.000 0.296 41 W C 2.226 178.745 176.519 -0.001 0.000 1.212 41 W CA 1.678 59.044 57.345 0.036 0.000 1.260 41 W CB -0.503 29.200 29.460 0.404 0.000 1.131 41 W HN 0.163 nan 8.180 nan 0.000 0.530 42 I N 0.406 121.036 120.570 0.101 0.000 2.151 42 I HA -0.387 3.782 4.170 -0.002 0.000 0.243 42 I C 2.432 178.469 176.117 -0.133 0.000 1.080 42 I CA 1.930 63.231 61.300 0.000 0.000 1.339 42 I CB -0.261 37.771 38.000 0.053 0.000 1.039 42 I HN -0.196 nan 8.210 nan 0.000 0.409 43 S N -1.153 114.454 115.700 -0.156 0.000 2.439 43 S HA -0.094 4.375 4.470 -0.002 0.000 0.224 43 S C 1.701 176.128 174.600 -0.287 0.000 1.029 43 S CA 0.165 58.260 58.200 -0.175 0.000 0.946 43 S CB -0.206 62.931 63.200 -0.105 0.000 0.797 43 S HN 0.457 nan 8.310 nan 0.000 0.504 44 Y N 3.242 123.184 120.300 -0.596 0.000 2.145 44 Y HA -0.145 4.404 4.550 -0.002 0.000 0.286 44 Y C 2.201 177.673 175.900 -0.714 0.000 1.145 44 Y CA 1.588 59.242 58.100 -0.743 0.000 1.148 44 Y CB -0.320 37.388 38.460 -1.252 0.000 0.981 44 Y HN 0.305 nan 8.280 nan 0.000 0.507 45 S N -1.449 113.658 115.700 -0.988 0.000 2.622 45 S HA 0.081 4.550 4.470 -0.002 0.000 0.236 45 S C 1.047 175.358 174.600 -0.481 0.000 0.956 45 S CA 0.279 57.940 58.200 -0.900 0.000 0.971 45 S CB -0.121 62.377 63.200 -1.171 0.000 0.782 45 S HN 0.515 nan 8.310 nan 0.000 0.468 46 D N 1.900 122.068 120.400 -0.386 0.000 2.183 46 D HA 0.304 4.943 4.640 -0.002 0.000 0.205 46 D C 0.968 177.159 176.300 -0.182 0.000 0.962 46 D CA 1.465 55.328 54.000 -0.228 0.000 0.849 46 D CB -0.063 40.631 40.800 -0.176 0.000 0.978 46 D HN 0.680 nan 8.370 nan 0.000 0.488 47 G N 0.459 109.131 108.800 -0.213 0.000 2.785 47 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 47 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 47 G C -0.886 173.950 174.900 -0.107 0.000 1.155 47 G CA -0.296 44.709 45.100 -0.158 0.000 0.760 47 G HN 0.267 nan 8.290 nan 0.000 0.624 48 D N 1.265 121.609 120.400 -0.093 0.000 2.352 48 D HA 0.461 5.100 4.640 -0.002 0.000 0.245 48 D C 1.562 177.834 176.300 -0.047 0.000 1.224 48 D CA -0.327 53.635 54.000 -0.063 0.000 0.879 48 D CB 1.040 41.801 40.800 -0.064 0.000 1.057 48 D HN 0.369 nan 8.370 nan 0.000 0.491 49 Q N 1.836 121.628 119.800 -0.012 0.000 2.488 49 Q HA 0.034 4.373 4.340 -0.002 0.000 0.211 49 Q C 1.372 177.312 176.000 -0.100 0.000 0.967 49 Q CA 0.582 56.390 55.803 0.009 0.000 0.926 49 Q CB 0.055 28.882 28.738 0.148 0.000 0.992 49 Q HN 0.559 nan 8.270 nan 0.000 0.506 50 c N -0.753 117.789 118.600 -0.097 0.000 2.696 50 c HA 0.317 4.885 4.570 -0.002 0.000 0.264 50 c C 2.339 176.350 174.090 -0.132 0.000 1.288 50 c CA 0.003 56.236 56.329 -0.160 0.000 1.717 50 c CB -0.939 41.523 42.510 -0.080 0.000 1.893 50 c HN 0.577 nan 8.230 nan 0.000 0.577 51 A N 1.587 124.348 122.820 -0.099 0.000 2.024 51 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 51 A C 2.162 179.695 177.584 -0.086 0.000 1.164 51 A CA 2.185 54.174 52.037 -0.080 0.000 0.643 51 A CB -0.508 18.452 19.000 -0.067 0.000 0.806 51 A HN 0.680 nan 8.150 nan 0.000 0.451 52 S N -1.385 114.250 115.700 -0.109 0.000 2.575 52 S HA 0.218 4.687 4.470 -0.002 0.000 0.215 52 S C 0.568 175.094 174.600 -0.123 0.000 0.966 52 S CA 0.552 58.689 58.200 -0.104 0.000 0.911 52 S CB -0.473 62.666 63.200 -0.101 0.000 0.780 52 S HN 0.733 nan 8.310 nan 0.000 0.514 53 S N 2.897 118.509 115.700 -0.146 0.000 3.484 53 S HA -0.062 4.407 4.470 -0.002 0.000 0.384 53 S C -1.069 173.433 174.600 -0.163 0.000 0.932 53 S CA 0.691 58.805 58.200 -0.143 0.000 1.293 53 S CB -1.252 61.892 63.200 -0.094 0.000 0.919 53 S HN 0.682 nan 8.310 nan 0.000 0.540 54 P HA 0.081 nan 4.420 nan 0.000 0.233 54 P C -0.019 177.204 177.300 -0.128 0.000 1.167 54 P CA 0.316 63.276 63.100 -0.233 0.000 0.770 54 P CB -0.228 31.187 31.700 -0.474 0.000 0.837 55 c N 2.364 120.893 118.600 -0.118 0.000 2.289 55 c HA 0.289 4.858 4.570 -0.002 0.000 0.340 55 c C 1.100 175.145 174.090 -0.075 0.000 1.152 55 c CA -0.683 55.617 56.329 -0.047 0.000 1.650 55 c CB -1.549 40.959 42.510 -0.004 0.000 2.203 55 c HN 0.323 nan 8.230 nan 0.000 0.511 56 Q N 1.711 121.460 119.800 -0.084 0.000 2.544 56 Q HA 0.167 4.506 4.340 -0.002 0.000 0.194 56 Q C 0.607 176.449 176.000 -0.262 0.000 1.104 56 Q CA -0.326 55.394 55.803 -0.138 0.000 1.131 56 Q CB 0.279 28.952 28.738 -0.108 0.000 1.210 56 Q HN 0.692 nan 8.270 nan 0.000 0.639 57 N N -0.345 118.130 118.700 -0.375 0.000 2.701 57 N HA -0.245 4.494 4.740 -0.002 0.000 0.250 57 N C 0.298 175.478 175.510 -0.551 0.000 1.046 57 N CA 1.085 53.715 53.050 -0.700 0.000 0.733 57 N CB -1.284 36.233 38.487 -1.616 0.000 0.973 57 N HN 1.011 nan 8.380 nan 0.000 0.541 58 G N -2.088 106.548 108.800 -0.274 0.000 2.136 58 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.242 58 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.242 58 G C 0.550 175.394 174.900 -0.094 0.000 0.989 58 G CA 0.556 45.562 45.100 -0.155 0.000 0.682 58 G HN 0.824 nan 8.290 nan 0.000 0.522 59 G N -0.711 108.033 108.800 -0.093 0.000 2.580 59 G HA2 0.578 4.537 3.960 -0.002 0.000 0.278 59 G HA3 0.578 4.537 3.960 -0.002 0.000 0.278 59 G C -0.023 174.892 174.900 0.024 0.000 1.212 59 G CA 0.515 45.610 45.100 -0.008 0.000 0.939 59 G HN 0.822 nan 8.290 nan 0.000 0.513 60 S N -1.317 114.444 115.700 0.101 0.000 2.502 60 S HA 0.385 4.854 4.470 -0.002 0.000 0.304 60 S C -0.512 174.206 174.600 0.196 0.000 1.097 60 S CA -0.487 57.769 58.200 0.095 0.000 1.045 60 S CB 1.351 64.573 63.200 0.037 0.000 1.019 60 S HN 0.751 nan 8.310 nan 0.000 0.481 61 c N 3.928 122.593 118.600 0.107 0.000 2.370 61 c HA 0.627 5.196 4.570 -0.002 0.000 0.354 61 c C -0.420 173.753 174.090 0.138 0.000 1.218 61 c CA -0.420 55.992 56.329 0.138 0.000 2.154 61 c CB -0.188 42.318 42.510 -0.007 0.000 2.391 61 c HN 0.831 nan 8.230 nan 0.000 0.540 62 K N 3.495 124.031 120.400 0.228 0.000 2.578 62 K HA 0.249 4.568 4.320 -0.002 0.000 0.250 62 K C -1.258 175.446 176.600 0.172 0.000 0.955 62 K CA -0.335 56.050 56.287 0.164 0.000 0.825 62 K CB 1.422 34.044 32.500 0.204 0.000 1.151 62 K HN 0.802 nan 8.250 nan 0.000 0.432 63 D N 2.214 122.675 120.400 0.102 0.000 2.399 63 D HA 0.017 4.656 4.640 -0.002 0.000 0.241 63 D C -0.160 176.187 176.300 0.078 0.000 1.133 63 D CA 0.783 54.839 54.000 0.093 0.000 0.890 63 D CB 0.835 41.657 40.800 0.037 0.000 1.201 63 D HN 0.228 nan 8.370 nan 0.000 0.432 64 Q N 1.448 121.290 119.800 0.071 0.000 3.093 64 Q HA 0.387 4.726 4.340 -0.002 0.000 0.330 64 Q C -0.668 175.339 176.000 0.012 0.000 0.947 64 Q CA -0.928 54.897 55.803 0.036 0.000 0.801 64 Q CB 0.578 29.333 28.738 0.029 0.000 1.470 64 Q HN 0.456 nan 8.270 nan 0.000 0.498 65 L N 2.902 124.122 121.223 -0.004 0.000 2.315 65 L HA 0.088 4.427 4.340 -0.002 0.000 0.283 65 L C 0.118 176.977 176.870 -0.018 0.000 1.089 65 L CA 0.241 55.069 54.840 -0.019 0.000 0.833 65 L CB 0.335 42.381 42.059 -0.023 0.000 1.170 65 L HN 0.591 nan 8.230 nan 0.000 0.442 66 Q N 1.199 120.989 119.800 -0.018 0.000 2.461 66 Q HA -0.221 4.118 4.340 -0.002 0.000 0.273 66 Q C -0.049 175.953 176.000 0.003 0.000 1.163 66 Q CA 1.134 56.931 55.803 -0.010 0.000 0.929 66 Q CB -1.472 27.254 28.738 -0.021 0.000 1.334 66 Q HN 0.943 nan 8.270 nan 0.000 0.499 67 S N -2.136 113.580 115.700 0.027 0.000 2.671 67 S HA 0.802 5.271 4.470 -0.002 0.000 0.270 67 S C -1.103 173.568 174.600 0.119 0.000 1.166 67 S CA -0.481 57.724 58.200 0.007 0.000 0.868 67 S CB 1.729 64.864 63.200 -0.108 0.000 1.190 67 S HN 0.585 nan 8.310 nan 0.000 0.494 68 Y N -1.428 118.868 120.300 -0.006 0.000 2.713 68 Y HA 0.857 5.406 4.550 -0.002 0.000 0.335 68 Y C -1.821 174.084 175.900 0.009 0.000 1.222 68 Y CA -1.546 56.561 58.100 0.012 0.000 1.061 68 Y CB 0.708 39.175 38.460 0.012 0.000 1.314 68 Y HN 0.785 nan 8.280 nan 0.000 0.453 69 I N 1.808 122.523 120.570 0.242 0.000 2.533 69 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 69 I C -1.152 175.090 176.117 0.209 0.000 1.056 69 I CA -0.738 60.613 61.300 0.085 0.000 1.057 69 I CB 1.930 39.921 38.000 -0.016 0.000 1.240 69 I HN 0.721 nan 8.210 nan 0.000 0.423 70 c N 5.861 124.516 118.600 0.091 0.000 2.307 70 c HA 0.488 5.057 4.570 -0.002 0.000 0.340 70 c C -0.250 173.788 174.090 -0.087 0.000 1.275 70 c CA -0.459 55.943 56.329 0.121 0.000 1.811 70 c CB -0.409 42.184 42.510 0.138 0.000 2.372 70 c HN 0.400 nan 8.230 nan 0.000 0.531 71 F N 2.413 122.389 119.950 0.044 0.000 2.361 71 F HA 0.377 4.903 4.527 -0.002 0.000 0.364 71 F C 0.698 176.515 175.800 0.029 0.000 1.120 71 F CA -0.372 57.647 58.000 0.032 0.000 1.102 71 F CB 0.500 39.514 39.000 0.024 0.000 1.183 71 F HN 0.525 nan 8.300 nan 0.000 0.476 72 c N 4.171 122.848 118.600 0.128 0.000 2.364 72 c HA 0.573 5.142 4.570 -0.002 0.000 0.356 72 c C 0.631 174.806 174.090 0.142 0.000 1.201 72 c CA -1.265 55.136 56.329 0.120 0.000 2.227 72 c CB 0.797 43.374 42.510 0.113 0.000 2.387 72 c HN 0.663 nan 8.230 nan 0.000 0.546 73 L N 2.545 123.869 121.223 0.168 0.000 2.464 73 L HA 0.178 4.517 4.340 -0.002 0.000 0.264 73 L C -1.141 175.840 176.870 0.185 0.000 1.199 73 L CA -0.825 54.124 54.840 0.182 0.000 0.818 73 L CB 0.403 42.593 42.059 0.217 0.000 1.102 73 L HN 0.505 nan 8.230 nan 0.000 0.473 74 P HA -0.274 nan 4.420 nan 0.000 0.220 74 P C 0.730 178.006 177.300 -0.040 0.000 1.155 74 P CA 1.767 64.890 63.100 0.039 0.000 0.880 74 P CB 0.134 31.849 31.700 0.024 0.000 0.790 75 A N -3.122 119.619 122.820 -0.131 0.000 2.251 75 A HA 0.178 4.497 4.320 -0.002 0.000 0.209 75 A C 0.317 177.367 177.584 -0.890 0.000 1.187 75 A CA 0.328 52.069 52.037 -0.494 0.000 0.823 75 A CB -0.740 17.879 19.000 -0.636 0.000 0.846 75 A HN 0.086 nan 8.150 nan 0.000 0.486 76 F N -0.619 119.300 119.950 -0.050 0.000 2.593 76 F HA 0.581 5.107 4.527 -0.002 0.000 0.320 76 F C 0.273 176.050 175.800 -0.038 0.000 1.060 76 F CA -0.874 57.084 58.000 -0.070 0.000 0.940 76 F CB 1.630 40.558 39.000 -0.120 0.000 1.268 76 F HN 0.337 nan 8.300 nan 0.000 0.475 77 E N 0.044 120.328 120.200 0.139 0.000 2.442 77 E HA 0.804 5.153 4.350 -0.002 0.000 0.271 77 E C -0.731 175.913 176.600 0.073 0.000 1.002 77 E CA -1.449 54.995 56.400 0.074 0.000 0.864 77 E CB 2.201 31.919 29.700 0.029 0.000 1.573 77 E HN 1.059 nan 8.360 nan 0.000 0.456 78 G N 0.139 108.961 108.800 0.037 0.000 2.587 78 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 78 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 78 G C 0.100 175.012 174.900 0.020 0.000 1.236 78 G CA -0.078 45.042 45.100 0.033 0.000 0.820 78 G HN 0.695 nan 8.290 nan 0.000 0.645 79 R N 0.140 120.648 120.500 0.013 0.000 2.117 79 R HA -0.106 4.233 4.340 -0.002 0.000 0.243 79 R C 1.203 177.547 176.300 0.073 0.000 1.143 79 R CA 2.006 58.110 56.100 0.006 0.000 0.968 79 R CB -0.159 30.138 30.300 -0.005 0.000 0.863 79 R HN 0.466 nan 8.270 nan 0.000 0.444 80 N N -0.603 118.147 118.700 0.084 0.000 2.282 80 N HA 0.105 4.844 4.740 -0.002 0.000 0.240 80 N C -0.393 175.141 175.510 0.041 0.000 1.182 80 N CA 0.483 53.590 53.050 0.094 0.000 0.874 80 N CB 0.593 39.134 38.487 0.090 0.000 1.126 80 N HN 0.230 nan 8.380 nan 0.000 0.516 81 c N 1.860 120.487 118.600 0.044 0.000 4.331 81 c HA -0.132 4.437 4.570 -0.002 0.000 0.293 81 c C 2.041 176.152 174.090 0.034 0.000 1.436 81 c CA 0.817 57.172 56.329 0.044 0.000 1.993 81 c CB -2.061 40.442 42.510 -0.012 0.000 1.266 81 c HN 0.581 nan 8.230 nan 0.000 0.795 82 E N 0.399 120.638 120.200 0.064 0.000 2.208 82 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 82 E C 0.414 177.135 176.600 0.202 0.000 0.988 82 E CA 1.142 57.599 56.400 0.096 0.000 0.828 82 E CB -0.260 29.490 29.700 0.084 0.000 0.763 82 E HN 0.679 nan 8.360 nan 0.000 0.478 83 T N 2.707 117.374 114.554 0.189 0.000 2.761 83 T HA 0.151 4.500 4.350 -0.002 0.000 0.296 83 T C -0.298 174.546 174.700 0.239 0.000 0.934 83 T CA -0.248 61.978 62.100 0.211 0.000 1.091 83 T CB 0.378 69.314 68.868 0.114 0.000 0.896 83 T HN 0.158 nan 8.240 nan 0.000 0.515 84 H N 3.103 122.237 119.070 0.108 0.000 2.604 84 H HA 0.173 4.728 4.556 -0.002 0.000 0.306 84 H C 0.946 176.200 175.328 -0.123 0.000 1.075 84 H CA -0.419 55.603 56.048 -0.042 0.000 1.357 84 H CB 1.385 31.165 29.762 0.030 0.000 1.426 84 H HN 0.627 nan 8.280 nan 0.000 0.470 85 K N 1.675 121.986 120.400 -0.149 0.000 2.211 85 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 85 K C 0.656 177.215 176.600 -0.068 0.000 1.050 85 K CA 0.828 57.054 56.287 -0.101 0.000 0.945 85 K CB 0.296 32.709 32.500 -0.145 0.000 0.732 85 K HN 0.550 nan 8.250 nan 0.000 0.451 86 D N 1.031 121.386 120.400 -0.075 0.000 2.348 86 D HA -0.083 4.556 4.640 -0.002 0.000 0.216 86 D C 0.454 176.749 176.300 -0.008 0.000 0.970 86 D CA 0.957 54.935 54.000 -0.037 0.000 0.889 86 D CB 0.090 40.871 40.800 -0.032 0.000 0.912 86 D HN 0.121 nan 8.370 nan 0.000 0.524 87 D N 0.098 120.502 120.400 0.008 0.000 2.388 87 D HA 0.038 4.677 4.640 -0.002 0.000 0.221 87 D C 0.987 177.286 176.300 -0.001 0.000 1.133 87 D CA 0.116 54.113 54.000 -0.005 0.000 0.831 87 D CB 0.538 41.322 40.800 -0.028 0.000 0.962 87 D HN -0.063 nan 8.370 nan 0.000 0.502 88 Q N -0.060 119.738 119.800 -0.002 0.000 2.194 88 Q HA 0.189 4.527 4.340 -0.002 0.000 0.214 88 Q C 0.115 176.110 176.000 -0.008 0.000 0.838 88 Q CA -0.273 55.528 55.803 -0.003 0.000 0.972 88 Q CB 0.417 29.152 28.738 -0.004 0.000 1.131 88 Q HN 0.126 nan 8.270 nan 0.000 0.498 89 L N 2.608 123.826 121.223 -0.009 0.000 2.400 89 L HA 0.244 4.583 4.340 -0.002 0.000 0.262 89 L C -0.267 176.598 176.870 -0.010 0.000 1.309 89 L CA 0.183 55.018 54.840 -0.009 0.000 1.186 89 L CB -0.768 41.288 42.059 -0.005 0.000 1.375 89 L HN 0.091 nan 8.230 nan 0.000 0.433 90 I N -2.318 118.245 120.570 -0.013 0.000 2.892 90 I HA 0.331 4.500 4.170 -0.002 0.000 0.306 90 I C 0.930 177.034 176.117 -0.021 0.000 1.078 90 I CA -1.036 60.253 61.300 -0.019 0.000 1.032 90 I CB 1.418 39.408 38.000 -0.017 0.000 1.229 90 I HN 0.006 nan 8.210 nan 0.000 0.435 91 c N 1.237 119.819 118.600 -0.030 0.000 2.419 91 c HA -0.086 4.483 4.570 -0.002 0.000 0.283 91 c C 2.496 176.576 174.090 -0.017 0.000 1.373 91 c CA 0.791 57.105 56.329 -0.025 0.000 1.781 91 c CB -1.329 41.159 42.510 -0.037 0.000 1.886 91 c HN 0.774 nan 8.230 nan 0.000 0.520 92 V N -0.437 119.467 119.914 -0.017 0.000 3.461 92 V HA 0.072 4.191 4.120 -0.002 0.000 0.267 92 V C 0.615 176.703 176.094 -0.010 0.000 1.186 92 V CA 1.254 63.547 62.300 -0.012 0.000 1.154 92 V CB -0.871 30.945 31.823 -0.012 0.000 0.802 92 V HN 0.520 nan 8.190 nan 0.000 0.474 93 N N 1.918 120.612 118.700 -0.010 0.000 2.589 93 N HA 0.158 4.897 4.740 -0.002 0.000 0.232 93 N C 0.179 175.683 175.510 -0.010 0.000 1.015 93 N CA -0.127 52.917 53.050 -0.009 0.000 0.931 93 N CB -0.217 38.264 38.487 -0.010 0.000 1.150 93 N HN 0.320 nan 8.380 nan 0.000 0.512 94 E N 2.115 122.310 120.200 -0.008 0.000 2.269 94 E HA -0.330 4.019 4.350 -0.002 0.000 0.223 94 E C -0.293 176.302 176.600 -0.008 0.000 1.244 94 E CA 0.515 56.910 56.400 -0.008 0.000 0.713 94 E CB -1.505 28.189 29.700 -0.010 0.000 1.178 94 E HN 0.850 nan 8.360 nan 0.000 0.370 95 N N -0.944 117.753 118.700 -0.005 0.000 2.725 95 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 95 N C 0.738 176.245 175.510 -0.004 0.000 1.103 95 N CA 2.328 55.377 53.050 -0.000 0.000 0.707 95 N CB -1.211 37.277 38.487 0.003 0.000 1.043 95 N HN 0.787 nan 8.380 nan 0.000 0.553 96 G N -1.540 107.254 108.800 -0.009 0.000 2.200 96 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.267 96 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.267 96 G C 1.553 176.449 174.900 -0.008 0.000 0.993 96 G CA 1.250 46.344 45.100 -0.010 0.000 0.701 96 G HN 1.802 nan 8.290 nan 0.000 0.524 97 G N -2.615 106.179 108.800 -0.009 0.000 2.179 97 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 97 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 97 G C 0.668 175.561 174.900 -0.012 0.000 0.977 97 G CA 0.658 45.752 45.100 -0.011 0.000 0.641 97 G HN 1.532 nan 8.290 nan 0.000 0.533 98 c N 0.346 118.940 118.600 -0.010 0.000 2.605 98 c HA 0.481 5.050 4.570 -0.002 0.000 0.404 98 c C 1.909 175.981 174.090 -0.032 0.000 1.284 98 c CA 0.319 56.640 56.329 -0.013 0.000 2.199 98 c CB 1.242 43.754 42.510 0.003 0.000 2.647 98 c HN 0.616 nan 8.230 nan 0.000 0.604 99 E N 0.381 120.549 120.200 -0.054 0.000 2.076 99 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 99 E C 1.409 177.929 176.600 -0.133 0.000 0.979 99 E CA 1.304 57.653 56.400 -0.086 0.000 0.807 99 E CB 0.259 29.901 29.700 -0.098 0.000 0.761 99 E HN 0.753 nan 8.360 nan 0.000 0.454 100 Q N -1.279 118.420 119.800 -0.168 0.000 2.653 100 Q HA 0.153 4.492 4.340 -0.002 0.000 0.212 100 Q C -0.352 175.573 176.000 -0.124 0.000 0.951 100 Q CA -0.485 55.143 55.803 -0.291 0.000 0.535 100 Q CB 0.274 28.684 28.738 -0.545 0.000 3.737 100 Q HN 0.065 nan 8.270 nan 0.000 0.401 101 Y N 0.106 120.390 120.300 -0.028 0.000 2.307 101 Y HA 0.356 4.904 4.550 -0.002 0.000 0.324 101 Y C -0.058 175.826 175.900 -0.027 0.000 1.238 101 Y CA -1.705 56.383 58.100 -0.020 0.000 1.280 101 Y CB 0.999 39.453 38.460 -0.009 0.000 1.248 101 Y HN 0.311 nan 8.280 nan 0.000 0.508 102 c N 1.508 120.194 118.600 0.143 0.000 2.498 102 c HA 0.821 5.390 4.570 -0.002 0.000 0.316 102 c C -0.667 173.407 174.090 -0.026 0.000 1.209 102 c CA -0.323 56.029 56.329 0.038 0.000 1.518 102 c CB 0.405 42.922 42.510 0.013 0.000 2.147 102 c HN 0.798 nan 8.230 nan 0.000 0.483 103 S N 4.110 119.754 115.700 -0.093 0.000 2.605 103 S HA 0.384 4.853 4.470 -0.002 0.000 0.308 103 S C -1.165 173.167 174.600 -0.446 0.000 1.113 103 S CA -0.392 57.672 58.200 -0.227 0.000 1.049 103 S CB 0.998 64.082 63.200 -0.193 0.000 1.001 103 S HN 0.824 nan 8.310 nan 0.000 0.480 104 D N 2.239 122.430 120.400 -0.348 0.000 2.389 104 D HA 0.182 4.821 4.640 -0.002 0.000 0.247 104 D C -0.369 175.676 176.300 -0.425 0.000 1.128 104 D CA 0.481 54.304 54.000 -0.295 0.000 0.884 104 D CB 0.488 41.209 40.800 -0.132 0.000 1.194 104 D HN 0.594 nan 8.370 nan 0.000 0.441 105 H N 0.081 119.150 119.070 -0.002 0.000 2.953 105 H HA 0.156 4.711 4.556 -0.002 0.000 0.290 105 H C -0.150 175.176 175.328 -0.004 0.000 1.113 105 H CA -0.525 55.521 56.048 -0.002 0.000 1.454 105 H CB 1.196 30.958 29.762 -0.001 0.000 1.525 105 H HN 0.115 nan 8.280 nan 0.000 0.505 106 T N 1.679 116.287 114.554 0.090 0.000 2.853 106 T HA 0.294 4.643 4.350 -0.002 0.000 0.298 106 T C 1.385 176.112 174.700 0.045 0.000 0.978 106 T CA 1.503 63.632 62.100 0.048 0.000 1.152 106 T CB -0.017 68.867 68.868 0.026 0.000 0.914 106 T HN 0.966 nan 8.240 nan 0.000 0.539 107 G N 3.371 112.190 108.800 0.031 0.000 2.308 107 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.221 107 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.221 107 G C 0.508 175.422 174.900 0.023 0.000 1.032 107 G CA 0.646 45.758 45.100 0.021 0.000 0.623 107 G HN 1.179 nan 8.290 nan 0.000 0.506 108 T N -0.287 114.293 114.554 0.043 0.000 2.841 108 T HA 0.623 4.972 4.350 -0.002 0.000 0.276 108 T C 0.062 174.801 174.700 0.066 0.000 1.003 108 T CA 0.335 62.460 62.100 0.043 0.000 0.995 108 T CB 1.730 70.613 68.868 0.025 0.000 1.260 108 T HN 0.360 nan 8.240 nan 0.000 0.581 109 K N 0.795 121.234 120.400 0.065 0.000 2.237 109 K HA 0.321 4.640 4.320 -0.002 0.000 0.270 109 K C 0.343 177.018 176.600 0.126 0.000 1.015 109 K CA -0.636 55.692 56.287 0.068 0.000 0.949 109 K CB 0.528 33.058 32.500 0.051 0.000 0.976 109 K HN 0.658 nan 8.250 nan 0.000 0.472 110 R N 0.580 121.125 120.500 0.075 0.000 2.707 110 R HA 0.176 4.515 4.340 -0.002 0.000 0.270 110 R C -0.524 175.831 176.300 0.093 0.000 1.083 110 R CA -0.405 55.717 56.100 0.038 0.000 1.182 110 R CB 0.510 30.790 30.300 -0.034 0.000 1.084 110 R HN 0.511 nan 8.270 nan 0.000 0.528 111 S N -0.302 115.441 115.700 0.072 0.000 2.566 111 S HA 0.644 5.113 4.470 -0.002 0.000 0.298 111 S C -0.536 174.097 174.600 0.055 0.000 1.083 111 S CA -1.013 57.256 58.200 0.115 0.000 0.978 111 S CB 1.130 64.476 63.200 0.244 0.000 1.073 111 S HN 0.660 nan 8.310 nan 0.000 0.491 112 c N 1.737 120.371 118.600 0.057 0.000 2.391 112 c HA 0.793 5.362 4.570 -0.002 0.000 0.339 112 c C 0.619 174.749 174.090 0.066 0.000 1.205 112 c CA -0.723 55.636 56.329 0.049 0.000 1.937 112 c CB 0.771 43.297 42.510 0.026 0.000 2.341 112 c HN 0.948 nan 8.230 nan 0.000 0.516 113 R N 0.413 120.966 120.500 0.088 0.000 2.905 113 R HA 0.815 5.154 4.340 -0.002 0.000 0.260 113 R C -1.393 174.946 176.300 0.064 0.000 1.086 113 R CA -0.441 55.726 56.100 0.112 0.000 0.978 113 R CB 1.590 31.998 30.300 0.181 0.000 1.215 113 R HN 0.726 nan 8.270 nan 0.000 0.480 114 c N -0.351 118.287 118.600 0.062 0.000 2.889 114 c HA 0.418 4.987 4.570 -0.002 0.000 0.307 114 c C -0.113 173.978 174.090 0.002 0.000 1.251 114 c CA -0.847 55.442 56.329 -0.067 0.000 1.593 114 c CB 1.522 44.036 42.510 0.007 0.000 2.104 114 c HN 0.697 nan 8.230 nan 0.000 0.476 115 H N 1.325 120.246 119.070 -0.249 0.000 2.679 115 H HA 0.118 4.673 4.556 -0.002 0.000 0.369 115 H C 0.288 175.738 175.328 0.203 0.000 1.178 115 H CA 0.621 56.670 56.048 0.002 0.000 1.419 115 H CB 0.759 30.448 29.762 -0.122 0.000 1.458 115 H HN 0.643 nan 8.280 nan 0.000 0.605 116 E N 0.710 120.938 120.200 0.046 0.000 2.481 116 E HA -0.024 4.325 4.350 -0.002 0.000 0.263 116 E C 0.737 177.517 176.600 0.301 0.000 0.992 116 E CA 1.352 57.834 56.400 0.136 0.000 0.938 116 E CB 0.389 30.104 29.700 0.026 0.000 0.933 116 E HN 0.943 nan 8.360 nan 0.000 0.453 117 G N 2.818 111.694 108.800 0.127 0.000 2.176 117 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.253 117 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.253 117 G C -0.366 174.395 174.900 -0.232 0.000 0.979 117 G CA 0.418 45.492 45.100 -0.044 0.000 0.641 117 G HN 0.467 nan 8.290 nan 0.000 0.530 118 Y N 0.280 120.607 120.300 0.046 0.000 2.581 118 Y HA 0.674 5.223 4.550 -0.002 0.000 0.345 118 Y C 0.404 176.312 175.900 0.013 0.000 1.036 118 Y CA -0.307 57.803 58.100 0.018 0.000 1.042 118 Y CB 2.374 40.838 38.460 0.005 0.000 1.289 118 Y HN 0.559 nan 8.280 nan 0.000 0.471 119 S N 0.861 116.666 115.700 0.175 0.000 2.569 119 S HA 0.595 5.064 4.470 -0.002 0.000 0.280 119 S C -1.658 172.988 174.600 0.078 0.000 1.111 119 S CA -0.883 57.376 58.200 0.098 0.000 0.887 119 S CB 1.761 64.997 63.200 0.059 0.000 1.095 119 S HN 0.582 nan 8.310 nan 0.000 0.476 120 L N 2.554 123.809 121.223 0.054 0.000 2.462 120 L HA 0.379 4.718 4.340 -0.002 0.000 0.272 120 L C -0.166 176.722 176.870 0.030 0.000 1.166 120 L CA -0.240 54.622 54.840 0.036 0.000 0.880 120 L CB 0.002 42.082 42.059 0.034 0.000 1.142 120 L HN 0.784 nan 8.230 nan 0.000 0.473 121 L N 4.354 125.591 121.223 0.023 0.000 2.470 121 L HA 0.279 4.618 4.340 -0.002 0.000 0.243 121 L C 1.624 178.503 176.870 0.014 0.000 1.227 121 L CA 1.237 56.088 54.840 0.018 0.000 0.824 121 L CB 0.337 42.404 42.059 0.014 0.000 1.175 121 L HN 0.834 nan 8.230 nan 0.000 0.503 122 A N 0.665 123.492 122.820 0.011 0.000 1.873 122 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 122 A C 1.536 179.125 177.584 0.009 0.000 1.193 122 A CA 1.932 53.974 52.037 0.010 0.000 0.629 122 A CB -1.183 17.822 19.000 0.007 0.000 0.826 122 A HN 0.924 nan 8.150 nan 0.000 0.447 123 D N -1.514 118.891 120.400 0.007 0.000 2.354 123 D HA 0.127 4.765 4.640 -0.002 0.000 0.216 123 D C 1.309 177.615 176.300 0.009 0.000 0.970 123 D CA 1.347 55.351 54.000 0.006 0.000 0.905 123 D CB -1.027 39.775 40.800 0.003 0.000 0.903 123 D HN 1.128 nan 8.370 nan 0.000 0.508 124 G N -0.606 108.201 108.800 0.012 0.000 2.162 124 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 124 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 124 G C 0.946 175.854 174.900 0.014 0.000 0.976 124 G CA 1.364 46.474 45.100 0.016 0.000 0.655 124 G HN 1.029 nan 8.290 nan 0.000 0.533 125 V N -4.359 115.558 119.914 0.005 0.000 3.431 125 V HA 0.569 4.688 4.120 -0.002 0.000 0.255 125 V C 1.072 177.156 176.094 -0.016 0.000 1.403 125 V CA 1.153 63.451 62.300 -0.003 0.000 1.101 125 V CB 0.503 32.323 31.823 -0.005 0.000 0.891 125 V HN 0.378 nan 8.190 nan 0.000 0.446 126 S N 0.364 116.056 115.700 -0.013 0.000 2.616 126 S HA 0.645 5.114 4.470 -0.002 0.000 0.277 126 S C -0.281 174.309 174.600 -0.016 0.000 1.234 126 S CA -0.196 57.991 58.200 -0.021 0.000 1.028 126 S CB 1.473 64.666 63.200 -0.011 0.000 0.988 126 S HN 0.640 nan 8.310 nan 0.000 0.522 127 c N 1.317 119.899 118.600 -0.030 0.000 2.493 127 c HA 0.856 5.425 4.570 -0.002 0.000 0.326 127 c C 0.540 174.688 174.090 0.096 0.000 1.200 127 c CA -0.608 55.724 56.329 0.006 0.000 1.739 127 c CB 1.421 43.868 42.510 -0.106 0.000 2.300 127 c HN 0.809 nan 8.230 nan 0.000 0.500 128 T N 3.575 118.228 114.554 0.166 0.000 2.886 128 T HA 0.546 4.895 4.350 -0.002 0.000 0.292 128 T C -2.869 171.923 174.700 0.154 0.000 1.012 128 T CA -1.049 61.147 62.100 0.159 0.000 0.982 128 T CB 1.559 70.467 68.868 0.066 0.000 1.018 128 T HN 0.512 nan 8.240 nan 0.000 0.451 129 P HA 0.183 nan 4.420 nan 0.000 0.268 129 P C 0.496 177.713 177.300 -0.137 0.000 1.204 129 P CA -0.095 62.861 63.100 -0.240 0.000 0.768 129 P CB 0.707 32.219 31.700 -0.313 0.000 0.842 130 T N -1.335 113.127 114.554 -0.153 0.000 3.054 130 T HA 0.268 4.617 4.350 -0.002 0.000 0.255 130 T C 0.717 175.358 174.700 -0.098 0.000 1.035 130 T CA -0.117 61.930 62.100 -0.087 0.000 0.941 130 T CB -0.357 68.485 68.868 -0.044 0.000 1.026 130 T HN 0.342 nan 8.240 nan 0.000 0.533 131 V N -2.148 117.679 119.914 -0.145 0.000 3.074 131 V HA 0.579 4.698 4.120 -0.002 0.000 0.314 131 V C 1.180 177.174 176.094 -0.167 0.000 1.117 131 V CA -1.058 61.169 62.300 -0.121 0.000 1.014 131 V CB 2.144 33.914 31.823 -0.089 0.000 1.057 131 V HN 0.094 nan 8.190 nan 0.000 0.438 132 E N 0.265 120.361 120.200 -0.174 0.000 2.072 132 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 132 E C -0.312 175.973 176.600 -0.525 0.000 0.985 132 E CA 1.355 57.546 56.400 -0.347 0.000 0.801 132 E CB 0.081 29.552 29.700 -0.382 0.000 0.750 132 E HN 0.767 nan 8.360 nan 0.000 0.452 133 Y N 1.347 121.607 120.300 -0.067 0.000 2.837 133 Y HA 0.296 4.846 4.550 -0.000 0.000 0.356 133 Y C -2.099 173.748 175.900 -0.088 0.000 1.035 133 Y CA -2.569 55.494 58.100 -0.061 0.000 1.165 133 Y CB 0.893 39.331 38.460 -0.036 0.000 1.147 133 Y HN 0.072 nan 8.280 nan 0.000 0.628 134 P HA 0.132 nan 4.420 nan 0.000 0.274 134 P C 0.152 177.445 177.300 -0.013 0.000 1.231 134 P CA -0.321 62.668 63.100 -0.185 0.000 0.790 134 P CB 1.188 32.542 31.700 -0.576 0.000 0.951 135 C N -0.737 118.586 119.300 0.038 0.000 2.700 135 C HA 0.568 5.027 4.460 -0.002 0.000 0.397 135 C C 1.647 176.687 174.990 0.084 0.000 1.301 135 C CA 0.528 59.581 59.018 0.057 0.000 2.219 135 C CB -0.978 26.767 27.740 0.008 0.000 2.699 135 C HN 0.998 nan 8.230 nan 0.000 0.669 136 G N 1.477 110.296 108.800 0.032 0.000 2.155 136 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.257 136 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.257 136 G C -0.142 174.787 174.900 0.048 0.000 0.983 136 G CA 0.566 45.677 45.100 0.019 0.000 0.676 136 G HN 0.907 nan 8.290 nan 0.000 0.528 137 K N -0.153 120.290 120.400 0.071 0.000 2.324 137 K HA 0.590 4.909 4.320 -0.002 0.000 0.253 137 K C -0.105 176.533 176.600 0.062 0.000 0.932 137 K CA -0.875 55.453 56.287 0.069 0.000 0.799 137 K CB 2.041 34.592 32.500 0.085 0.000 1.154 137 K HN 0.174 nan 8.250 nan 0.000 0.425 138 I N 4.941 125.539 120.570 0.048 0.000 2.310 138 I HA 0.127 4.296 4.170 -0.002 0.000 0.287 138 I C -1.538 174.612 176.117 0.054 0.000 1.073 138 I CA -2.071 59.255 61.300 0.044 0.000 1.216 138 I CB 1.056 39.072 38.000 0.026 0.000 1.415 138 I HN 0.280 nan 8.210 nan 0.000 0.480 139 P HA -0.226 nan 4.420 nan 0.000 0.215 139 P C 1.753 179.093 177.300 0.066 0.000 1.157 139 P CA 1.497 64.656 63.100 0.100 0.000 0.874 139 P CB 0.020 31.845 31.700 0.208 0.000 0.790 140 I N -4.385 116.218 120.570 0.054 0.000 2.700 140 I HA -0.158 4.011 4.170 -0.002 0.000 0.261 140 I C 1.905 178.037 176.117 0.025 0.000 1.219 140 I CA 1.599 62.920 61.300 0.036 0.000 1.463 140 I CB -0.949 37.066 38.000 0.025 0.000 1.092 140 I HN -0.130 nan 8.210 nan 0.000 0.452 141 L N 1.086 122.324 121.223 0.024 0.000 2.127 141 L HA 0.057 4.396 4.340 -0.002 0.000 0.203 141 L C 1.846 178.725 176.870 0.015 0.000 1.080 141 L CA 0.543 55.394 54.840 0.017 0.000 0.768 141 L CB -0.471 41.597 42.059 0.016 0.000 0.924 141 L HN 0.477 nan 8.230 nan 0.000 0.444 142 E N 0.000 120.211 120.200 0.018 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.407 56.400 0.012 0.000 0.976 142 E CB 0.000 29.707 29.700 0.011 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440