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 3ora_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N 1.173 121.674 120.500 0.002 0.000 2.090 3 R HA 0.061 4.401 4.340 0.000 0.000 0.228 3 R C 0.959 177.260 176.300 0.001 0.000 1.110 3 R CA 0.831 56.932 56.100 0.001 0.000 0.973 3 R CB -0.498 29.803 30.300 0.001 0.000 0.869 3 R HN -0.021 nan 8.270 nan 0.000 0.440 4 R N 1.976 122.476 120.500 0.001 0.000 2.539 4 R HA 0.079 4.419 4.340 0.000 0.000 0.275 4 R C -0.337 175.964 176.300 0.001 0.000 1.077 4 R CA -0.051 56.050 56.100 0.001 0.000 1.097 4 R CB 1.105 31.406 30.300 0.001 0.000 1.018 4 R HN 0.088 nan 8.270 nan 0.000 0.483 5 V N 5.453 125.368 119.914 0.001 0.000 2.699 5 V HA 0.255 4.375 4.120 0.000 0.000 0.311 5 V C 0.907 177.002 176.094 0.002 0.000 1.160 5 V CA -0.852 61.449 62.300 0.002 0.000 1.313 5 V CB -0.858 30.966 31.823 0.002 0.000 1.553 5 V HN 0.818 nan 8.190 nan 0.000 0.630 6 I N 1.012 121.583 120.570 0.001 0.000 2.993 6 I HA 0.163 4.333 4.170 0.000 0.000 0.301 6 I C 1.433 177.551 176.117 0.002 0.000 1.229 6 I CA 1.240 62.540 61.300 0.001 0.000 1.435 6 I CB 1.174 39.174 38.000 0.000 0.000 1.328 6 I HN 0.394 nan 8.210 nan 0.000 0.584 7 G N 5.506 114.307 108.800 0.002 0.000 2.508 7 G HA2 0.090 4.050 3.960 0.000 0.000 0.212 7 G HA3 0.090 4.050 3.960 0.000 0.000 0.212 7 G C 0.451 175.353 174.900 0.002 0.000 1.206 7 G CA 0.412 45.514 45.100 0.002 0.000 0.822 7 G HN 0.670 nan 8.290 nan 0.000 0.550 8 Q N -1.916 117.885 119.800 0.002 0.000 2.919 8 Q HA 0.209 4.549 4.340 0.000 0.000 0.323 8 Q C -0.359 175.641 176.000 0.000 0.000 0.829 8 Q CA -0.607 55.197 55.803 0.001 0.000 0.803 8 Q CB 1.172 29.911 28.738 0.003 0.000 1.423 8 Q HN 0.493 nan 8.270 nan 0.000 0.478 9 R N 0.289 120.789 120.500 -0.000 0.000 2.424 9 R HA 0.667 5.007 4.340 0.000 0.000 0.166 9 R C -0.636 175.664 176.300 -0.000 0.000 1.347 9 R CA -0.318 55.781 56.100 -0.001 0.000 1.274 9 R CB 0.096 30.394 30.300 -0.003 0.000 1.949 9 R HN 0.444 nan 8.270 nan 0.000 0.537 10 K N 0.653 121.053 120.400 -0.000 0.000 2.318 10 K HA 0.220 4.540 4.320 0.000 0.000 0.288 10 K C -0.410 176.190 176.600 0.000 0.000 1.661 10 K CA -0.013 56.275 56.287 0.001 0.000 0.879 10 K CB -1.302 31.198 32.500 0.001 0.000 1.414 10 K HN 0.698 nan 8.250 nan 0.000 0.435 11 I N -0.089 120.481 120.570 0.001 0.000 3.004 11 I HA 0.493 4.663 4.170 0.000 0.000 0.287 11 I C 0.310 176.428 176.117 0.002 0.000 1.144 11 I CA -1.106 60.194 61.300 -0.000 0.000 1.353 11 I CB 0.529 38.529 38.000 -0.001 0.000 1.417 11 I HN 0.389 nan 8.210 nan 0.000 0.602 12 L N 3.074 124.297 121.223 0.001 0.000 2.395 12 L HA 0.673 5.013 4.340 0.000 0.000 0.269 12 L C -2.469 174.405 176.870 0.006 0.000 1.133 12 L CA -1.951 52.890 54.840 0.002 0.000 0.812 12 L CB -0.815 41.243 42.059 -0.001 0.000 1.125 12 L HN 0.559 nan 8.230 nan 0.000 0.452 13 P HA 0.059 nan 4.420 nan 0.000 0.302 13 P C -0.680 176.634 177.300 0.023 0.000 1.301 13 P CA -0.404 62.708 63.100 0.021 0.000 0.745 13 P CB 0.440 32.153 31.700 0.021 0.000 1.331 14 D N -0.069 120.360 120.400 0.048 0.000 2.383 14 D HA 0.040 4.680 4.640 0.000 0.000 0.252 14 D C -1.224 175.102 176.300 0.044 0.000 1.166 14 D CA -1.752 52.276 54.000 0.047 0.000 0.879 14 D CB 0.608 41.473 40.800 0.108 0.000 1.164 14 D HN 0.049 nan 8.370 nan 0.000 0.462 15 P HA -0.202 nan 4.420 nan 0.000 0.216 15 P C 0.932 178.255 177.300 0.038 0.000 1.167 15 P CA 1.609 64.716 63.100 0.012 0.000 0.914 15 P CB 0.403 32.097 31.700 -0.010 0.000 0.793 16 K N -2.985 117.458 120.400 0.073 0.000 2.244 16 K HA 0.077 4.397 4.320 0.000 0.000 0.200 16 K C 2.138 178.830 176.600 0.153 0.000 1.052 16 K CA 0.280 56.634 56.287 0.112 0.000 0.980 16 K CB -0.166 32.430 32.500 0.159 0.000 0.838 16 K HN 0.066 nan 8.250 nan 0.000 0.481 17 F N 0.781 120.764 119.950 0.055 0.000 2.135 17 F HA 0.167 4.694 4.527 0.000 0.000 0.280 17 F C 0.695 176.504 175.800 0.016 0.000 1.109 17 F CA 1.650 59.686 58.000 0.060 0.000 1.163 17 F CB 0.535 39.600 39.000 0.108 0.000 1.062 17 F HN 0.123 nan 8.300 nan 0.000 0.496 18 G N 1.026 109.975 108.800 0.247 0.000 2.857 18 G HA2 0.059 4.019 3.960 0.000 0.000 0.166 18 G HA3 0.059 4.019 3.960 0.000 0.000 0.166 18 G C -0.792 174.222 174.900 0.191 0.000 1.060 18 G CA -0.023 45.130 45.100 0.088 0.000 0.976 18 G HN 0.504 nan 8.290 nan 0.000 0.549 19 S N -0.130 115.716 115.700 0.243 0.000 2.474 19 S HA 0.561 5.031 4.470 0.000 0.000 0.321 19 S C 1.441 176.077 174.600 0.061 0.000 1.080 19 S CA -0.394 57.905 58.200 0.166 0.000 1.106 19 S CB 0.983 64.235 63.200 0.086 0.000 0.984 19 S HN 0.299 nan 8.310 nan 0.000 0.464 20 E N 3.902 124.129 120.200 0.045 0.000 2.038 20 E HA -0.140 4.210 4.350 0.000 0.000 0.195 20 E C 1.700 178.315 176.600 0.025 0.000 1.000 20 E CA 1.355 57.772 56.400 0.029 0.000 0.803 20 E CB -0.344 29.371 29.700 0.025 0.000 0.750 20 E HN 0.622 nan 8.360 nan 0.000 0.448 21 L N 0.648 121.878 121.223 0.012 0.000 2.005 21 L HA -0.127 4.213 4.340 0.000 0.000 0.207 21 L C 2.688 179.589 176.870 0.052 0.000 1.072 21 L CA 1.105 55.960 54.840 0.024 0.000 0.744 21 L CB -0.870 41.184 42.059 -0.009 0.000 0.895 21 L HN 0.100 nan 8.230 nan 0.000 0.433 22 L N -0.672 120.525 121.223 -0.044 0.000 2.079 22 L HA -0.239 4.101 4.340 0.000 0.000 0.210 22 L C 2.581 179.492 176.870 0.067 0.000 1.081 22 L CA 1.466 56.299 54.840 -0.013 0.000 0.752 22 L CB -0.377 41.563 42.059 -0.198 0.000 0.896 22 L HN 0.279 nan 8.230 nan 0.000 0.433 23 A N -0.201 122.638 122.820 0.032 0.000 1.927 23 A HA -0.328 3.992 4.320 0.000 0.000 0.220 23 A C 2.399 180.002 177.584 0.032 0.000 1.185 23 A CA 2.420 54.473 52.037 0.026 0.000 0.639 23 A CB -0.507 18.506 19.000 0.022 0.000 0.820 23 A HN 0.529 nan 8.150 nan 0.000 0.451 24 K N -2.472 117.959 120.400 0.052 0.000 2.334 24 K HA 0.150 4.470 4.320 0.000 0.000 0.195 24 K C 1.560 178.191 176.600 0.052 0.000 1.045 24 K CA 0.294 56.602 56.287 0.035 0.000 1.004 24 K CB -0.114 32.402 32.500 0.026 0.000 0.837 24 K HN 0.390 nan 8.250 nan 0.000 0.510 25 F N 1.421 121.347 119.950 -0.040 0.000 2.134 25 F HA -0.221 4.306 4.527 0.000 0.000 0.299 25 F C 1.702 177.484 175.800 -0.030 0.000 1.097 25 F CA 1.618 59.602 58.000 -0.026 0.000 1.264 25 F CB -0.216 38.767 39.000 -0.028 0.000 1.001 25 F HN -0.115 nan 8.300 nan 0.000 0.479 26 V N -0.129 119.851 119.914 0.110 0.000 2.233 26 V HA -0.342 3.778 4.120 0.000 0.000 0.247 26 V C 2.127 178.159 176.094 -0.104 0.000 1.050 26 V CA 2.323 64.622 62.300 -0.003 0.000 1.010 26 V CB -1.466 30.364 31.823 0.011 0.000 0.637 26 V HN 0.334 nan 8.190 nan 0.000 0.444 27 N N 1.019 119.675 118.700 -0.074 0.000 2.069 27 N HA -0.115 4.625 4.740 0.000 0.000 0.191 27 N C 1.860 177.295 175.510 -0.124 0.000 1.031 27 N CA 2.074 55.076 53.050 -0.081 0.000 0.852 27 N CB -0.657 37.798 38.487 -0.053 0.000 1.018 27 N HN 0.464 nan 8.380 nan 0.000 0.423 28 I N 0.622 121.092 120.570 -0.167 0.000 2.181 28 I HA -0.273 3.897 4.170 0.000 0.000 0.247 28 I C 2.039 178.020 176.117 -0.228 0.000 1.081 28 I CA 0.942 62.118 61.300 -0.206 0.000 1.340 28 I CB -0.810 37.025 38.000 -0.276 0.000 1.036 28 I HN 0.161 nan 8.210 nan 0.000 0.417 29 L N 0.212 121.262 121.223 -0.288 0.000 1.863 29 L HA -0.092 4.248 4.340 0.000 0.000 0.225 29 L C 1.482 178.275 176.870 -0.129 0.000 1.098 29 L CA 1.306 56.017 54.840 -0.216 0.000 0.814 29 L CB -0.433 41.497 42.059 -0.214 0.000 0.888 29 L HN 0.208 nan 8.230 nan 0.000 0.431 30 M N -1.856 117.684 119.600 -0.100 0.000 7.319 30 M HA -0.251 4.229 4.480 0.000 0.000 0.290 30 M C -0.256 176.012 176.300 -0.054 0.000 0.480 30 M CA 1.669 56.929 55.300 -0.067 0.000 1.311 30 M CB -0.893 31.669 32.600 -0.063 0.000 0.421 30 M HN 0.462 nan 8.290 nan 0.000 0.257 31 V N -0.287 119.603 119.914 -0.040 0.000 2.890 31 V HA 0.111 4.231 4.120 0.000 0.000 0.270 31 V C -1.356 174.724 176.094 -0.024 0.000 1.889 31 V CA 0.387 62.668 62.300 -0.032 0.000 0.897 31 V CB 1.705 33.511 31.823 -0.029 0.000 1.373 31 V HN 1.053 nan 8.190 nan 0.000 0.417 32 D N 2.714 123.102 120.400 -0.020 0.000 2.737 32 D HA -0.135 4.505 4.640 0.000 0.000 0.233 32 D C 1.070 177.360 176.300 -0.016 0.000 1.155 32 D CA 2.552 56.542 54.000 -0.016 0.000 0.667 32 D CB -1.265 39.527 40.800 -0.013 0.000 1.060 32 D HN 2.046 nan 8.370 nan 0.000 0.427 33 G N -0.313 108.475 108.800 -0.019 0.000 2.361 33 G HA2 -0.413 3.547 3.960 0.000 0.000 0.294 33 G HA3 -0.413 3.547 3.960 0.000 0.000 0.294 33 G C 0.184 175.073 174.900 -0.018 0.000 1.004 33 G CA 0.847 45.936 45.100 -0.019 0.000 0.870 33 G HN 0.483 nan 8.290 nan 0.000 0.510 34 K N 0.034 120.422 120.400 -0.020 0.000 2.423 34 K HA 0.312 4.632 4.320 0.000 0.000 0.234 34 K C 0.397 176.984 176.600 -0.022 0.000 1.051 34 K CA -0.463 55.813 56.287 -0.018 0.000 1.021 34 K CB 1.030 33.521 32.500 -0.015 0.000 1.474 34 K HN 0.205 nan 8.250 nan 0.000 0.474 35 K N 2.126 122.512 120.400 -0.023 0.000 2.222 35 K HA 0.097 4.417 4.320 0.000 0.000 0.243 35 K C 0.035 176.620 176.600 -0.025 0.000 1.160 35 K CA 0.041 56.312 56.287 -0.027 0.000 1.090 35 K CB 0.225 32.708 32.500 -0.028 0.000 1.694 35 K HN 0.473 nan 8.250 nan 0.000 0.361 36 S N 0.750 116.436 115.700 -0.023 0.000 4.997 36 S HA -0.044 4.426 4.470 0.000 0.000 0.169 36 S C 0.923 175.514 174.600 -0.016 0.000 1.122 36 S CA 0.064 58.252 58.200 -0.020 0.000 1.305 36 S CB 0.005 63.197 63.200 -0.013 0.000 1.806 36 S HN 0.492 nan 8.310 nan 0.000 0.547 37 T N 2.297 116.844 114.554 -0.012 0.000 3.155 37 T HA 0.252 4.602 4.350 0.000 0.000 0.264 37 T C 1.435 176.129 174.700 -0.009 0.000 1.160 37 T CA 1.060 63.156 62.100 -0.007 0.000 1.075 37 T CB -0.205 68.660 68.868 -0.005 0.000 0.921 37 T HN 0.527 nan 8.240 nan 0.000 0.533 38 A N 1.234 124.042 122.820 -0.019 0.000 2.195 38 A HA 0.157 4.477 4.320 0.000 0.000 0.210 38 A C 1.875 179.447 177.584 -0.020 0.000 1.165 38 A CA 0.184 52.206 52.037 -0.025 0.000 0.806 38 A CB 0.086 19.062 19.000 -0.040 0.000 0.847 38 A HN 0.490 nan 8.150 nan 0.000 0.482 39 E N -0.618 119.566 120.200 -0.028 0.000 2.498 39 E HA 0.112 4.462 4.350 0.000 0.000 0.203 39 E C 1.004 177.589 176.600 -0.025 0.000 1.013 39 E CA 0.104 56.474 56.400 -0.050 0.000 0.927 39 E CB 0.448 30.096 29.700 -0.086 0.000 1.012 39 E HN 0.387 nan 8.360 nan 0.000 0.482 40 S N 0.747 116.446 115.700 -0.002 0.000 2.562 40 S HA 0.134 4.604 4.470 0.000 0.000 0.221 40 S C 1.276 175.897 174.600 0.035 0.000 0.975 40 S CA 0.391 58.603 58.200 0.019 0.000 0.918 40 S CB 0.184 63.393 63.200 0.015 0.000 0.772 40 S HN 0.239 nan 8.310 nan 0.000 0.531 41 I N 1.392 121.983 120.570 0.035 0.000 3.654 41 I HA 0.301 4.471 4.170 0.000 0.000 0.337 41 I C -0.767 175.402 176.117 0.088 0.000 1.568 41 I CA -0.008 61.326 61.300 0.056 0.000 1.115 41 I CB 0.468 38.495 38.000 0.044 0.000 1.300 41 I HN -0.064 nan 8.210 nan 0.000 0.471 42 V N -0.169 119.794 119.914 0.082 0.000 2.888 42 V HA 0.349 4.469 4.120 0.000 0.000 0.309 42 V C 0.071 176.275 176.094 0.183 0.000 1.114 42 V CA -0.397 61.971 62.300 0.113 0.000 0.940 42 V CB 2.099 33.952 31.823 0.050 0.000 1.021 42 V HN 0.448 nan 8.190 nan 0.000 0.426 43 Y N 1.536 121.832 120.300 -0.007 0.000 4.929 43 Y HA -0.328 4.222 4.550 0.000 0.000 0.253 43 Y C 1.711 177.613 175.900 0.003 0.000 0.946 43 Y CA 0.952 59.044 58.100 -0.014 0.000 1.905 43 Y CB -1.109 37.344 38.460 -0.012 0.000 1.400 43 Y HN 0.685 nan 8.280 nan 0.000 0.531 44 S N -1.232 114.564 115.700 0.160 0.000 2.691 44 S HA 0.481 4.951 4.470 0.000 0.000 0.258 44 S C 1.077 175.723 174.600 0.077 0.000 1.078 44 S CA 0.401 58.657 58.200 0.094 0.000 1.000 44 S CB 0.390 63.638 63.200 0.080 0.000 0.942 44 S HN 0.393 nan 8.310 nan 0.000 0.521 45 A N 0.927 123.804 122.820 0.094 0.000 2.500 45 A HA 0.547 4.867 4.320 0.000 0.000 0.267 45 A C 1.174 178.818 177.584 0.099 0.000 1.290 45 A CA -0.064 52.025 52.037 0.088 0.000 0.928 45 A CB -0.112 18.945 19.000 0.096 0.000 1.066 45 A HN 0.490 nan 8.150 nan 0.000 0.516 46 L N -1.684 119.596 121.223 0.096 0.000 2.577 46 L HA 0.343 4.683 4.340 0.000 0.000 0.225 46 L C 1.183 178.073 176.870 0.033 0.000 1.053 46 L CA 1.256 56.144 54.840 0.080 0.000 0.866 46 L CB -0.038 42.075 42.059 0.089 0.000 1.132 46 L HN 0.163 nan 8.230 nan 0.000 0.486 47 E N -0.025 120.186 120.200 0.018 0.000 2.515 47 E HA -0.014 4.336 4.350 0.000 0.000 0.201 47 E C 0.411 177.015 176.600 0.006 0.000 1.071 47 E CA 0.798 57.195 56.400 -0.006 0.000 0.880 47 E CB -0.302 29.389 29.700 -0.014 0.000 0.828 47 E HN 0.492 nan 8.360 nan 0.000 0.540 48 T N 0.463 115.030 114.554 0.021 0.000 3.228 48 T HA 0.212 4.562 4.350 0.000 0.000 0.278 48 T C 0.830 175.542 174.700 0.021 0.000 1.014 48 T CA -0.205 61.907 62.100 0.020 0.000 0.904 48 T CB 0.336 69.219 68.868 0.025 0.000 1.110 48 T HN 0.035 nan 8.240 nan 0.000 0.541 49 L N 0.063 121.299 121.223 0.021 0.000 3.664 49 L HA 0.523 4.863 4.340 0.000 0.000 0.341 49 L C 1.321 178.201 176.870 0.016 0.000 1.247 49 L CA 0.260 55.113 54.840 0.021 0.000 1.133 49 L CB -0.234 41.845 42.059 0.034 0.000 1.498 49 L HN 0.232 nan 8.230 nan 0.000 0.628 50 A N 0.064 122.889 122.820 0.008 0.000 1.997 50 A HA -0.066 4.254 4.320 0.000 0.000 0.212 50 A C 1.804 179.388 177.584 -0.001 0.000 1.178 50 A CA 1.054 53.091 52.037 0.001 0.000 0.698 50 A CB 0.054 19.045 19.000 -0.014 0.000 0.842 50 A HN 0.610 nan 8.150 nan 0.000 0.458 51 Q N -1.191 118.609 119.800 -0.001 0.000 2.350 51 Q HA 0.222 4.562 4.340 0.000 0.000 0.225 51 Q C 1.539 177.540 176.000 0.001 0.000 0.878 51 Q CA -0.303 55.499 55.803 -0.001 0.000 0.935 51 Q CB 0.081 28.818 28.738 -0.002 0.000 1.099 51 Q HN 0.505 nan 8.270 nan 0.000 0.527 52 R N 0.829 121.331 120.500 0.003 0.000 0.820 52 R HA 0.077 4.417 4.340 0.000 0.000 0.062 52 R C 1.428 177.729 176.300 0.002 0.000 0.487 52 R CA 1.092 57.194 56.100 0.003 0.000 2.109 52 R CB -0.607 29.695 30.300 0.005 0.000 0.493 52 R HN 0.049 nan 8.270 nan 0.000 0.791 53 S N 0.267 115.968 115.700 0.002 0.000 2.763 53 S HA 0.168 4.638 4.470 0.000 0.000 0.237 53 S C -0.110 174.489 174.600 -0.000 0.000 0.966 53 S CA -0.200 58.000 58.200 -0.000 0.000 1.017 53 S CB -0.448 62.750 63.200 -0.003 0.000 0.780 53 S HN 0.508 nan 8.310 nan 0.000 0.476 54 G N 0.861 109.663 108.800 0.003 0.000 2.448 54 G HA2 0.582 4.542 3.960 0.000 0.000 0.324 54 G HA3 0.582 4.542 3.960 0.000 0.000 0.324 54 G C -1.397 173.506 174.900 0.006 0.000 1.203 54 G CA -0.975 44.128 45.100 0.005 0.000 0.954 54 G HN 0.341 nan 8.290 nan 0.000 0.480 55 K N 1.491 121.896 120.400 0.008 0.000 2.432 55 K HA 0.646 4.966 4.320 0.000 0.000 0.226 55 K C 0.292 176.897 176.600 0.009 0.000 1.057 55 K CA -0.356 55.936 56.287 0.008 0.000 1.034 55 K CB 1.080 33.585 32.500 0.008 0.000 1.561 55 K HN 0.708 nan 8.250 nan 0.000 0.492 56 S N 0.954 116.657 115.700 0.006 0.000 3.756 56 S HA -0.210 4.260 4.470 0.000 0.000 0.640 56 S C 0.192 174.795 174.600 0.005 0.000 2.059 56 S CA 0.489 58.691 58.200 0.004 0.000 2.224 56 S CB -0.335 62.869 63.200 0.007 0.000 0.327 56 S HN 0.744 nan 8.310 nan 0.000 1.789 57 E N 0.359 120.561 120.200 0.003 0.000 2.558 57 E HA 0.286 4.636 4.350 0.000 0.000 0.205 57 E C 0.799 177.408 176.600 0.015 0.000 1.006 57 E CA 0.282 56.681 56.400 -0.002 0.000 0.961 57 E CB 0.035 29.723 29.700 -0.019 0.000 1.044 57 E HN 0.500 nan 8.360 nan 0.000 0.465 58 L N -0.994 120.243 121.223 0.023 0.000 2.693 58 L HA 0.281 4.621 4.340 0.000 0.000 0.242 58 L C 0.833 177.724 176.870 0.035 0.000 1.157 58 L CA 0.787 55.647 54.840 0.033 0.000 0.929 58 L CB -0.929 41.146 42.059 0.027 0.000 1.103 58 L HN 0.160 nan 8.230 nan 0.000 0.430 59 E N -1.865 118.353 120.200 0.031 0.000 1.964 59 E HA 0.307 4.657 4.350 0.000 0.000 0.242 59 E C 1.238 177.869 176.600 0.052 0.000 1.079 59 E CA 0.331 56.756 56.400 0.041 0.000 1.600 59 E CB -0.581 29.153 29.700 0.057 0.000 3.831 59 E HN 0.007 nan 8.360 nan 0.000 0.963 60 A N 0.162 123.023 122.820 0.067 0.000 4.395 60 A HA -0.299 4.021 4.320 0.000 0.000 0.264 60 A C 1.194 178.969 177.584 0.317 0.000 0.822 60 A CA 2.246 54.358 52.037 0.124 0.000 1.118 60 A CB -2.260 16.763 19.000 0.038 0.000 1.060 60 A HN 0.532 nan 8.150 nan 0.000 0.780 61 F N -2.506 117.396 119.950 -0.080 0.000 2.570 61 F HA 0.231 4.758 4.527 0.000 0.000 0.290 61 F C 1.356 177.128 175.800 -0.046 0.000 0.910 61 F CA 0.305 58.252 58.000 -0.088 0.000 1.119 61 F CB 0.511 39.424 39.000 -0.146 0.000 0.922 61 F HN 0.112 nan 8.300 nan 0.000 0.703 62 E N 0.999 121.280 120.200 0.134 0.000 2.413 62 E HA -0.049 4.301 4.350 0.000 0.000 0.204 62 E C 1.269 177.886 176.600 0.028 0.000 1.275 62 E CA 0.191 56.633 56.400 0.070 0.000 1.090 62 E CB -0.133 29.605 29.700 0.065 0.000 1.145 62 E HN 0.247 nan 8.360 nan 0.000 0.472 63 V N -0.798 119.114 119.914 -0.002 0.000 2.436 63 V HA 0.025 4.145 4.120 0.000 0.000 0.240 63 V C 1.689 177.766 176.094 -0.029 0.000 1.040 63 V CA 1.271 63.561 62.300 -0.017 0.000 1.052 63 V CB -0.099 31.706 31.823 -0.030 0.000 0.707 63 V HN 0.326 nan 8.190 nan 0.000 0.469 64 A N -0.993 121.786 122.820 -0.069 0.000 2.476 64 A HA 0.428 4.748 4.320 0.000 0.000 0.263 64 A C 1.611 179.179 177.584 -0.027 0.000 1.342 64 A CA 0.245 52.246 52.037 -0.060 0.000 0.926 64 A CB -0.183 18.753 19.000 -0.107 0.000 1.019 64 A HN 0.467 nan 8.150 nan 0.000 0.515 65 L N -2.183 119.040 121.223 0.000 0.000 2.515 65 L HA 0.215 4.555 4.340 0.000 0.000 0.202 65 L C 1.857 178.755 176.870 0.047 0.000 1.056 65 L CA 0.547 55.410 54.840 0.037 0.000 0.847 65 L CB 0.321 42.414 42.059 0.057 0.000 1.131 65 L HN 0.307 nan 8.230 nan 0.000 0.484 66 E N 0.171 120.394 120.200 0.037 0.000 2.427 66 E HA -0.055 4.295 4.350 0.000 0.000 0.196 66 E C 1.284 177.905 176.600 0.035 0.000 1.028 66 E CA 0.645 57.068 56.400 0.039 0.000 0.864 66 E CB 0.141 29.860 29.700 0.033 0.000 0.813 66 E HN 0.512 nan 8.360 nan 0.000 0.514 67 N N -0.984 117.730 118.700 0.024 0.000 2.523 67 N HA 0.022 4.762 4.740 0.000 0.000 0.209 67 N C 0.008 175.527 175.510 0.015 0.000 1.039 67 N CA 0.277 53.335 53.050 0.013 0.000 1.002 67 N CB 0.560 39.046 38.487 -0.002 0.000 1.270 67 N HN -0.127 nan 8.380 nan 0.000 0.481 68 V N 3.033 122.964 119.914 0.027 0.000 2.085 68 V HA 0.058 4.178 4.120 0.000 0.000 0.282 68 V C 0.135 176.298 176.094 0.114 0.000 1.787 68 V CA 0.333 62.672 62.300 0.065 0.000 1.715 68 V CB -1.349 30.535 31.823 0.102 0.000 1.501 68 V HN 0.226 nan 8.190 nan 0.000 0.506 69 R N 3.911 124.466 120.500 0.091 0.000 2.198 69 R HA 0.394 4.734 4.340 0.000 0.000 0.339 69 R C -2.833 173.569 176.300 0.169 0.000 1.020 69 R CA -1.873 54.300 56.100 0.122 0.000 0.864 69 R CB 0.783 31.145 30.300 0.103 0.000 1.105 69 R HN 0.154 nan 8.270 nan 0.000 0.463 70 P HA 0.129 nan 4.420 nan 0.000 0.268 70 P C -0.479 176.920 177.300 0.165 0.000 1.541 70 P CA -0.013 63.221 63.100 0.223 0.000 1.093 70 P CB 1.350 33.203 31.700 0.255 0.000 1.551 71 T N 1.248 115.906 114.554 0.173 0.000 2.975 71 T HA 0.191 4.541 4.350 0.000 0.000 0.257 71 T C 0.051 174.788 174.700 0.062 0.000 1.003 71 T CA 0.141 62.303 62.100 0.103 0.000 0.932 71 T CB 0.306 69.225 68.868 0.085 0.000 1.087 71 T HN -0.006 nan 8.240 nan 0.000 0.512 72 V N 2.061 122.030 119.914 0.091 0.000 2.567 72 V HA 0.538 4.658 4.120 0.000 0.000 0.298 72 V C -0.771 175.381 176.094 0.096 0.000 1.047 72 V CA -1.254 61.066 62.300 0.033 0.000 0.880 72 V CB 1.784 33.540 31.823 -0.111 0.000 1.009 72 V HN 0.276 nan 8.190 nan 0.000 0.429 73 E N 3.436 123.679 120.200 0.072 0.000 2.171 73 E HA 0.623 4.973 4.350 0.000 0.000 0.271 73 E C -0.093 176.535 176.600 0.047 0.000 0.916 73 E CA -0.627 55.822 56.400 0.081 0.000 0.774 73 E CB 2.427 32.182 29.700 0.091 0.000 1.128 73 E HN 0.719 nan 8.360 nan 0.000 0.403 74 V N 1.872 121.811 119.914 0.042 0.000 3.566 74 V HA 0.407 4.527 4.120 0.000 0.000 0.301 74 V C -0.166 175.931 176.094 0.004 0.000 1.105 74 V CA -0.195 62.116 62.300 0.019 0.000 1.142 74 V CB 0.837 32.669 31.823 0.015 0.000 1.107 74 V HN 0.782 nan 8.190 nan 0.000 0.481 75 K N 0.542 120.928 120.400 -0.024 0.000 2.587 75 K HA 0.589 4.909 4.320 0.000 0.000 0.276 75 K C -1.228 175.333 176.600 -0.066 0.000 0.956 75 K CA 0.320 56.584 56.287 -0.039 0.000 0.857 75 K CB 1.993 34.461 32.500 -0.053 0.000 1.431 75 K HN 1.422 nan 8.250 nan 0.000 0.420 76 S N 2.875 118.548 115.700 -0.045 0.000 2.774 76 S HA 0.740 5.210 4.470 0.000 0.000 0.297 76 S C -0.999 173.586 174.600 -0.026 0.000 1.143 76 S CA -0.926 57.250 58.200 -0.040 0.000 1.090 76 S CB 1.047 64.242 63.200 -0.009 0.000 1.019 76 S HN 0.452 nan 8.310 nan 0.000 0.482 77 R N 2.380 122.861 120.500 -0.031 0.000 2.512 77 R HA 0.399 4.739 4.340 0.000 0.000 0.291 77 R C -0.955 175.390 176.300 0.075 0.000 1.097 77 R CA -0.309 55.792 56.100 0.002 0.000 0.940 77 R CB 1.843 32.130 30.300 -0.023 0.000 1.198 77 R HN 0.933 nan 8.270 nan 0.000 0.429 78 R N 1.699 122.253 120.500 0.089 0.000 2.787 78 R HA 0.714 5.054 4.340 0.000 0.000 0.271 78 R C -1.049 175.319 176.300 0.112 0.000 0.993 78 R CA -0.530 55.654 56.100 0.141 0.000 0.993 78 R CB 1.823 32.121 30.300 -0.003 0.000 1.155 78 R HN 0.223 nan 8.270 nan 0.000 0.486 79 V N -1.512 118.487 119.914 0.143 0.000 2.559 79 V HA 0.661 4.781 4.120 0.000 0.000 0.289 79 V C 0.096 176.211 176.094 0.035 0.000 1.036 79 V CA 0.078 62.435 62.300 0.095 0.000 0.887 79 V CB 0.903 32.809 31.823 0.139 0.000 1.022 79 V HN 1.143 nan 8.190 nan 0.000 0.442 80 G N 2.333 111.126 108.800 -0.012 0.000 2.526 80 G HA2 0.367 4.327 3.960 0.000 0.000 0.225 80 G HA3 0.367 4.327 3.960 0.000 0.000 0.225 80 G C 1.042 175.899 174.900 -0.073 0.000 1.120 80 G CA 0.212 45.297 45.100 -0.026 0.000 0.904 80 G HN 2.825 nan 8.290 nan 0.000 0.498 81 G N -1.582 107.169 108.800 -0.082 0.000 2.198 81 G HA2 0.065 4.026 3.960 0.000 0.000 0.257 81 G HA3 0.065 4.026 3.960 0.000 0.000 0.257 81 G C 0.431 175.235 174.900 -0.160 0.000 1.042 81 G CA 0.824 45.868 45.100 -0.093 0.000 0.791 81 G HN 1.778 nan 8.290 nan 0.000 0.502 82 S N -0.831 114.717 115.700 -0.253 0.000 2.690 82 S HA 0.702 5.172 4.470 0.000 0.000 0.291 82 S C 0.973 175.392 174.600 -0.302 0.000 1.138 82 S CA 0.047 57.961 58.200 -0.478 0.000 1.013 82 S CB 1.647 64.153 63.200 -1.157 0.000 1.053 82 S HN 0.857 nan 8.310 nan 0.000 0.539 83 T N -0.929 113.470 114.554 -0.258 0.000 3.258 83 T HA 0.308 4.658 4.350 0.000 0.000 0.259 83 T C -0.222 174.529 174.700 0.085 0.000 0.963 83 T CA -0.330 61.738 62.100 -0.054 0.000 0.919 83 T CB -0.880 67.991 68.868 0.005 0.000 1.110 83 T HN 0.522 nan 8.240 nan 0.000 0.550 84 Y N 2.152 122.471 120.300 0.031 0.000 2.526 84 Y HA 0.140 4.690 4.550 0.000 0.000 0.330 84 Y C 1.057 176.869 175.900 -0.145 0.000 1.156 84 Y CA -0.779 57.307 58.100 -0.024 0.000 1.419 84 Y CB 0.536 38.966 38.460 -0.051 0.000 1.250 84 Y HN 0.223 nan 8.280 nan 0.000 0.540 85 Q N 3.878 123.586 119.800 -0.152 0.000 2.907 85 Q HA 0.244 4.584 4.340 0.000 0.000 0.262 85 Q C -1.282 174.288 176.000 -0.718 0.000 0.997 85 Q CA -0.432 55.206 55.803 -0.275 0.000 0.797 85 Q CB 1.478 30.175 28.738 -0.069 0.000 1.228 85 Q HN 0.428 nan 8.270 nan 0.000 0.466 86 V N 3.787 123.316 119.914 -0.642 0.000 2.368 86 V HA 0.225 4.345 4.120 0.000 0.000 0.266 86 V C -1.636 174.279 176.094 -0.298 0.000 1.045 86 V CA -1.418 60.483 62.300 -0.666 0.000 0.899 86 V CB 0.345 31.879 31.823 -0.482 0.000 1.006 86 V HN 0.434 nan 8.190 nan 0.000 0.470 87 P HA 0.270 nan 4.420 nan 0.000 0.270 87 P C -0.290 176.978 177.300 -0.053 0.000 1.227 87 P CA 0.280 63.333 63.100 -0.079 0.000 0.788 87 P CB 1.776 33.466 31.700 -0.016 0.000 0.926 88 V N -0.032 119.866 119.914 -0.025 0.000 3.101 88 V HA 0.340 4.460 4.120 0.000 0.000 0.311 88 V C -0.874 175.220 176.094 0.001 0.000 1.536 88 V CA -0.426 61.866 62.300 -0.014 0.000 1.004 88 V CB 1.886 33.701 31.823 -0.013 0.000 1.040 88 V HN 0.613 nan 8.190 nan 0.000 0.480 89 E N -0.296 119.908 120.200 0.008 0.000 2.549 89 E HA 0.843 5.193 4.350 0.000 0.000 0.200 89 E C -0.931 175.687 176.600 0.030 0.000 0.732 89 E CA 0.237 56.647 56.400 0.017 0.000 0.987 89 E CB 1.244 30.949 29.700 0.009 0.000 1.810 89 E HN 1.063 nan 8.360 nan 0.000 0.377 90 V N -3.277 116.658 119.914 0.034 0.000 3.121 90 V HA 0.658 4.778 4.120 0.000 0.000 0.308 90 V C -1.020 175.093 176.094 0.032 0.000 1.492 90 V CA -1.130 61.193 62.300 0.038 0.000 1.034 90 V CB 1.737 33.593 31.823 0.055 0.000 1.066 90 V HN 0.512 nan 8.190 nan 0.000 0.472 91 R N -0.378 120.141 120.500 0.031 0.000 2.919 91 R HA 0.556 4.896 4.340 0.000 0.000 0.260 91 R C -2.138 174.181 176.300 0.031 0.000 1.067 91 R CA -1.958 54.159 56.100 0.027 0.000 1.003 91 R CB 2.229 32.541 30.300 0.020 0.000 1.192 91 R HN 0.544 nan 8.270 nan 0.000 0.488 92 P HA -0.237 nan 4.420 nan 0.000 0.219 92 P C 1.275 178.592 177.300 0.028 0.000 1.153 92 P CA 1.105 64.224 63.100 0.030 0.000 0.865 92 P CB 0.132 31.848 31.700 0.026 0.000 0.788 93 V N 0.298 120.226 119.914 0.022 0.000 2.220 93 V HA -0.337 3.783 4.120 0.000 0.000 0.250 93 V C 2.484 178.586 176.094 0.014 0.000 1.053 93 V CA 2.424 64.733 62.300 0.016 0.000 1.019 93 V CB -1.049 30.781 31.823 0.013 0.000 0.646 93 V HN 0.156 nan 8.190 nan 0.000 0.455 94 R N -0.800 119.711 120.500 0.018 0.000 2.119 94 R HA -0.009 4.331 4.340 0.000 0.000 0.222 94 R C 2.411 178.728 176.300 0.029 0.000 1.088 94 R CA 0.540 56.648 56.100 0.013 0.000 0.984 94 R CB -0.415 29.905 30.300 0.034 0.000 0.884 94 R HN 0.414 nan 8.270 nan 0.000 0.447 95 R N 0.899 121.428 120.500 0.047 0.000 2.153 95 R HA -0.151 4.189 4.340 0.000 0.000 0.252 95 R C 1.329 177.662 176.300 0.055 0.000 1.158 95 R CA 1.562 57.700 56.100 0.063 0.000 0.975 95 R CB -0.227 30.107 30.300 0.056 0.000 0.871 95 R HN 0.384 nan 8.270 nan 0.000 0.450 96 N N -0.580 118.143 118.700 0.039 0.000 2.513 96 N HA 0.025 4.765 4.740 0.000 0.000 0.196 96 N C 1.700 177.221 175.510 0.017 0.000 1.041 96 N CA 1.002 54.079 53.050 0.044 0.000 0.916 96 N CB -0.660 37.858 38.487 0.052 0.000 1.172 96 N HN 0.074 nan 8.380 nan 0.000 0.444 97 A N 2.116 124.934 122.820 -0.004 0.000 1.997 97 A HA -0.116 4.204 4.320 0.000 0.000 0.221 97 A C 2.335 179.825 177.584 -0.157 0.000 1.172 97 A CA 1.103 53.112 52.037 -0.045 0.000 0.645 97 A CB -0.902 18.072 19.000 -0.043 0.000 0.813 97 A HN 0.198 nan 8.150 nan 0.000 0.454 98 L N -1.146 119.956 121.223 -0.202 0.000 1.961 98 L HA -0.225 4.115 4.340 0.000 0.000 0.210 98 L C 3.062 179.411 176.870 -0.869 0.000 1.072 98 L CA 1.103 55.643 54.840 -0.499 0.000 0.749 98 L CB -0.972 40.927 42.059 -0.267 0.000 0.889 98 L HN 0.489 nan 8.230 nan 0.000 0.432 99 A N 1.322 123.871 122.820 -0.451 0.000 1.997 99 A HA -0.391 3.929 4.320 0.000 0.000 0.237 99 A C 2.232 179.636 177.584 -0.301 0.000 1.807 99 A CA 3.296 55.188 52.037 -0.240 0.000 0.863 99 A CB -1.179 17.823 19.000 0.002 0.000 0.821 99 A HN 0.595 nan 8.150 nan 0.000 0.500 100 M N -1.932 117.596 119.600 -0.120 0.000 2.255 100 M HA -0.218 4.262 4.480 0.000 0.000 0.259 100 M C 1.842 177.999 176.300 -0.239 0.000 1.071 100 M CA 2.675 57.928 55.300 -0.078 0.000 1.074 100 M CB -1.016 31.582 32.600 -0.004 0.000 1.384 100 M HN 0.361 nan 8.290 nan 0.000 0.415 101 R N 0.418 120.641 120.500 -0.462 0.000 2.211 101 R HA -0.107 4.233 4.340 0.000 0.000 0.240 101 R C 1.600 177.664 176.300 -0.394 0.000 1.144 101 R CA 2.264 58.060 56.100 -0.507 0.000 0.992 101 R CB -0.188 29.698 30.300 -0.691 0.000 0.869 101 R HN 0.748 nan 8.270 nan 0.000 0.462 102 W N -2.032 119.263 121.300 -0.008 0.000 2.940 102 W HA 0.283 4.943 4.660 0.000 0.000 0.297 102 W C 1.134 177.646 176.519 -0.013 0.000 1.149 102 W CA -0.478 56.860 57.345 -0.011 0.000 1.564 102 W CB -0.268 29.187 29.460 -0.008 0.000 1.010 102 W HN -0.022 nan 8.180 nan 0.000 0.578 103 I N 1.831 122.496 120.570 0.158 0.000 2.953 103 I HA -0.218 3.952 4.170 0.000 0.000 0.271 103 I C 1.999 178.153 176.117 0.061 0.000 1.286 103 I CA 1.248 62.611 61.300 0.104 0.000 1.449 103 I CB -0.329 37.714 38.000 0.072 0.000 1.086 103 I HN -0.186 nan 8.210 nan 0.000 0.483 104 V N -3.279 116.660 119.914 0.042 0.000 3.621 104 V HA 0.107 4.227 4.120 0.000 0.000 0.285 104 V C 1.769 177.885 176.094 0.037 0.000 1.346 104 V CA 0.429 62.738 62.300 0.015 0.000 1.104 104 V CB 0.118 31.921 31.823 -0.032 0.000 0.913 104 V HN 0.278 nan 8.190 nan 0.000 0.432 105 E N 1.823 122.068 120.200 0.075 0.000 2.076 105 E HA 0.139 4.489 4.350 0.000 0.000 0.190 105 E C 1.935 178.562 176.600 0.046 0.000 0.979 105 E CA 1.342 57.785 56.400 0.070 0.000 0.807 105 E CB -0.111 29.652 29.700 0.106 0.000 0.761 105 E HN 0.675 nan 8.360 nan 0.000 0.454 106 A N -0.172 122.676 122.820 0.046 0.000 2.387 106 A HA 0.520 4.840 4.320 0.000 0.000 0.234 106 A C 1.601 179.201 177.584 0.026 0.000 1.253 106 A CA 0.608 52.663 52.037 0.030 0.000 0.894 106 A CB -0.032 18.984 19.000 0.026 0.000 0.963 106 A HN 0.332 nan 8.150 nan 0.000 0.508 107 A N 0.803 123.640 122.820 0.028 0.000 1.833 107 A HA -0.007 4.313 4.320 0.000 0.000 0.215 107 A C 1.915 179.509 177.584 0.017 0.000 1.275 107 A CA 1.052 53.103 52.037 0.023 0.000 0.602 107 A CB -0.484 18.528 19.000 0.021 0.000 0.929 107 A HN 0.378 nan 8.150 nan 0.000 0.462 108 R N 0.084 120.592 120.500 0.013 0.000 2.357 108 R HA 0.003 4.343 4.340 0.000 0.000 0.202 108 R C -0.251 176.055 176.300 0.010 0.000 1.047 108 R CA 0.633 56.739 56.100 0.010 0.000 1.034 108 R CB -0.134 30.170 30.300 0.005 0.000 0.875 108 R HN 0.387 nan 8.270 nan 0.000 0.473 109 K N 0.454 120.862 120.400 0.013 0.000 2.526 109 K HA 0.180 4.500 4.320 0.000 0.000 0.214 109 K C -0.221 176.386 176.600 0.011 0.000 1.088 109 K CA -0.235 56.059 56.287 0.012 0.000 1.058 109 K CB 1.247 33.755 32.500 0.014 0.000 1.653 109 K HN -0.078 nan 8.250 nan 0.000 0.521 110 R N -0.809 119.697 120.500 0.009 0.000 3.326 110 R HA 0.406 4.746 4.340 0.000 0.000 0.149 110 R C 0.420 176.725 176.300 0.007 0.000 0.820 110 R CA 0.072 56.177 56.100 0.008 0.000 0.573 110 R CB -0.102 30.204 30.300 0.009 0.000 1.019 110 R HN 0.221 nan 8.270 nan 0.000 0.362 111 G N -0.877 107.927 108.800 0.007 0.000 2.797 111 G HA2 0.169 4.129 3.960 0.000 0.000 0.209 111 G HA3 0.169 4.129 3.960 0.000 0.000 0.209 111 G C -0.836 174.068 174.900 0.007 0.000 1.080 111 G CA -0.078 45.025 45.100 0.006 0.000 0.897 111 G HN 0.454 nan 8.290 nan 0.000 0.641 112 D N 1.302 121.707 120.400 0.008 0.000 2.515 112 D HA 0.116 4.756 4.640 0.000 0.000 0.232 112 D C 1.348 177.653 176.300 0.009 0.000 1.157 112 D CA 0.474 54.480 54.000 0.009 0.000 0.871 112 D CB 1.328 42.134 40.800 0.011 0.000 1.200 112 D HN 0.112 nan 8.370 nan 0.000 0.466 113 K N 0.771 121.176 120.400 0.009 0.000 1.993 113 K HA -0.009 4.311 4.320 0.000 0.000 0.220 113 K C 0.869 177.476 176.600 0.011 0.000 1.028 113 K CA 0.545 56.837 56.287 0.009 0.000 0.994 113 K CB -0.268 32.237 32.500 0.009 0.000 0.788 113 K HN 0.299 nan 8.250 nan 0.000 0.445 114 S N 0.844 116.552 115.700 0.012 0.000 2.617 114 S HA 0.036 4.506 4.470 0.000 0.000 0.259 114 S C 1.123 175.734 174.600 0.017 0.000 1.301 114 S CA -0.396 57.813 58.200 0.015 0.000 0.984 114 S CB 0.572 63.782 63.200 0.016 0.000 0.954 114 S HN 0.224 nan 8.310 nan 0.000 0.572 115 M N 1.003 120.615 119.600 0.020 0.000 2.419 115 M HA 0.086 4.566 4.480 0.000 0.000 0.264 115 M C 1.682 178.002 176.300 0.032 0.000 1.082 115 M CA 0.545 55.859 55.300 0.023 0.000 1.119 115 M CB -1.382 31.231 32.600 0.022 0.000 1.398 115 M HN 0.773 nan 8.290 nan 0.000 0.453 116 A N -0.859 121.981 122.820 0.033 0.000 2.261 116 A HA 0.144 4.464 4.320 0.000 0.000 0.208 116 A C 1.587 179.189 177.584 0.031 0.000 1.223 116 A CA 0.611 52.671 52.037 0.038 0.000 0.833 116 A CB -0.417 18.605 19.000 0.038 0.000 0.830 116 A HN 0.427 nan 8.150 nan 0.000 0.483 117 L N -2.453 118.786 121.223 0.026 0.000 2.806 117 L HA 0.229 4.569 4.340 0.000 0.000 0.242 117 L C 2.216 179.098 176.870 0.020 0.000 1.068 117 L CA 0.537 55.389 54.840 0.021 0.000 0.923 117 L CB -0.076 41.993 42.059 0.016 0.000 1.364 117 L HN 0.196 nan 8.230 nan 0.000 0.511 118 R N -0.279 120.234 120.500 0.021 0.000 2.090 118 R HA 0.004 4.344 4.340 0.000 0.000 0.228 118 R C 1.900 178.214 176.300 0.024 0.000 1.110 118 R CA 1.637 57.749 56.100 0.020 0.000 0.973 118 R CB -0.069 30.242 30.300 0.018 0.000 0.869 118 R HN 0.246 nan 8.270 nan 0.000 0.440 119 L N -1.245 119.998 121.223 0.032 0.000 2.586 119 L HA 0.363 4.703 4.340 0.000 0.000 0.204 119 L C 2.138 179.036 176.870 0.047 0.000 1.053 119 L CA 0.662 55.528 54.840 0.042 0.000 0.856 119 L CB -0.114 41.979 42.059 0.055 0.000 1.192 119 L HN 0.048 nan 8.230 nan 0.000 0.484 120 A N 0.471 123.322 122.820 0.052 0.000 1.858 120 A HA -0.166 4.154 4.320 0.000 0.000 0.216 120 A C 1.471 179.075 177.584 0.033 0.000 1.190 120 A CA 1.849 53.917 52.037 0.053 0.000 0.617 120 A CB -0.810 18.223 19.000 0.055 0.000 0.827 120 A HN 0.567 nan 8.150 nan 0.000 0.443 121 N N -0.137 118.578 118.700 0.026 0.000 2.441 121 N HA 0.036 4.776 4.740 0.000 0.000 0.225 121 N C 0.775 176.293 175.510 0.013 0.000 1.208 121 N CA 0.394 53.455 53.050 0.017 0.000 0.847 121 N CB 0.430 38.926 38.487 0.015 0.000 1.121 121 N HN 0.654 nan 8.380 nan 0.000 0.479 122 E N -0.558 119.650 120.200 0.014 0.000 2.617 122 E HA 0.073 4.423 4.350 0.000 0.000 0.208 122 E C 1.031 177.631 176.600 0.001 0.000 0.888 122 E CA -0.171 56.234 56.400 0.010 0.000 1.485 122 E CB 0.322 30.032 29.700 0.016 0.000 1.482 122 E HN 0.068 nan 8.360 nan 0.000 0.813 123 L N 2.538 123.761 121.223 0.000 0.000 2.633 123 L HA -0.033 4.307 4.340 0.000 0.000 0.235 123 L C 2.014 178.863 176.870 -0.035 0.000 1.163 123 L CA 1.520 56.343 54.840 -0.028 0.000 0.859 123 L CB -1.031 41.013 42.059 -0.024 0.000 0.973 123 L HN 0.121 nan 8.230 nan 0.000 0.451 124 S N -1.012 114.679 115.700 -0.016 0.000 2.355 124 S HA -0.170 4.300 4.470 0.000 0.000 0.222 124 S C 1.360 175.948 174.600 -0.019 0.000 1.031 124 S CA 0.956 59.147 58.200 -0.015 0.000 0.993 124 S CB -0.444 62.753 63.200 -0.006 0.000 0.859 124 S HN 0.341 nan 8.310 nan 0.000 0.453 125 D N 2.755 123.146 120.400 -0.016 0.000 2.393 125 D HA 0.060 4.700 4.640 0.000 0.000 0.220 125 D C 1.858 178.143 176.300 -0.024 0.000 0.974 125 D CA 0.979 54.970 54.000 -0.016 0.000 0.931 125 D CB -0.466 40.328 40.800 -0.009 0.000 0.889 125 D HN 0.596 nan 8.370 nan 0.000 0.512 126 A N 0.730 123.527 122.820 -0.038 0.000 1.855 126 A HA 0.059 4.379 4.320 0.000 0.000 0.215 126 A C 2.275 179.835 177.584 -0.040 0.000 1.191 126 A CA 1.860 53.864 52.037 -0.055 0.000 0.613 126 A CB -0.752 18.187 19.000 -0.102 0.000 0.829 126 A HN 0.272 nan 8.150 nan 0.000 0.442 127 A N 0.386 123.187 122.820 -0.032 0.000 1.874 127 A HA -0.052 4.268 4.320 0.000 0.000 0.214 127 A C 1.997 179.571 177.584 -0.016 0.000 1.189 127 A CA 1.489 53.513 52.037 -0.021 0.000 0.615 127 A CB -0.533 18.458 19.000 -0.016 0.000 0.830 127 A HN 0.731 nan 8.150 nan 0.000 0.443 128 E N -1.592 118.599 120.200 -0.015 0.000 2.170 128 E HA -0.109 4.241 4.350 0.000 0.000 0.191 128 E C 0.118 176.710 176.600 -0.014 0.000 0.981 128 E CA 0.713 57.105 56.400 -0.012 0.000 0.830 128 E CB -0.250 29.444 29.700 -0.010 0.000 0.775 128 E HN 0.381 nan 8.360 nan 0.000 0.470 129 N N 0.624 119.314 118.700 -0.016 0.000 2.878 129 N HA -0.114 4.626 4.740 0.000 0.000 0.247 129 N C -0.961 174.539 175.510 -0.017 0.000 1.021 129 N CA 1.052 54.091 53.050 -0.019 0.000 0.873 129 N CB -1.044 37.430 38.487 -0.022 0.000 1.128 129 N HN 0.260 nan 8.380 nan 0.000 0.571 130 K N 1.773 122.165 120.400 -0.013 0.000 2.110 130 K HA 0.451 4.771 4.320 0.000 0.000 0.260 130 K C 1.292 177.886 176.600 -0.010 0.000 1.126 130 K CA 0.859 57.139 56.287 -0.011 0.000 1.005 130 K CB 0.117 32.612 32.500 -0.008 0.000 1.336 130 K HN 0.514 nan 8.250 nan 0.000 0.369 131 G N 1.109 109.902 108.800 -0.012 0.000 2.298 131 G HA2 -0.180 3.780 3.960 0.000 0.000 0.309 131 G HA3 -0.180 3.780 3.960 0.000 0.000 0.309 131 G C -0.986 173.906 174.900 -0.014 0.000 1.279 131 G CA -1.015 44.078 45.100 -0.010 0.000 1.042 131 G HN 0.211 nan 8.290 nan 0.000 0.480 132 T N 1.464 116.013 114.554 -0.010 0.000 2.782 132 T HA 0.606 4.956 4.350 0.000 0.000 0.298 132 T C 0.903 175.602 174.700 -0.001 0.000 0.944 132 T CA 1.232 63.325 62.100 -0.011 0.000 1.001 132 T CB 0.716 69.579 68.868 -0.008 0.000 0.932 132 T HN 1.901 nan 8.240 nan 0.000 0.524 133 A N 2.712 125.529 122.820 -0.005 0.000 2.679 133 A HA 0.322 4.642 4.320 0.000 0.000 0.168 133 A C 1.044 178.635 177.584 0.012 0.000 1.561 133 A CA 0.114 52.161 52.037 0.015 0.000 1.139 133 A CB 0.383 19.389 19.000 0.009 0.000 1.395 133 A HN 0.869 nan 8.150 nan 0.000 0.483 134 V N -2.791 117.106 119.914 -0.028 0.000 3.415 134 V HA 0.373 4.493 4.120 0.000 0.000 0.315 134 V C 1.189 177.215 176.094 -0.113 0.000 1.516 134 V CA 0.947 63.213 62.300 -0.058 0.000 1.122 134 V CB -0.126 31.666 31.823 -0.051 0.000 0.988 134 V HN 0.275 nan 8.190 nan 0.000 0.474 135 K N 1.501 121.836 120.400 -0.109 0.000 2.025 135 K HA -0.166 4.154 4.320 0.000 0.000 0.207 135 K C 2.110 178.593 176.600 -0.194 0.000 1.049 135 K CA 2.042 58.254 56.287 -0.125 0.000 0.933 135 K CB 0.012 32.457 32.500 -0.093 0.000 0.714 135 K HN 0.389 nan 8.250 nan 0.000 0.438 136 K N 1.121 121.352 120.400 -0.281 0.000 2.148 136 K HA -0.090 4.230 4.320 0.000 0.000 0.204 136 K C 2.106 178.382 176.600 -0.541 0.000 1.050 136 K CA 1.034 57.054 56.287 -0.444 0.000 0.942 136 K CB -0.108 31.990 32.500 -0.671 0.000 0.724 136 K HN 0.017 nan 8.250 nan 0.000 0.446 137 R N 0.658 120.857 120.500 -0.502 0.000 2.062 137 R HA -0.026 4.314 4.340 0.000 0.000 0.229 137 R C 1.224 177.335 176.300 -0.315 0.000 1.128 137 R CA 1.389 57.248 56.100 -0.401 0.000 0.960 137 R CB -0.135 30.040 30.300 -0.209 0.000 0.855 137 R HN 0.166 nan 8.270 nan 0.000 0.432 138 E N 0.706 120.736 120.200 -0.283 0.000 2.358 138 E HA -0.084 4.266 4.350 0.000 0.000 0.195 138 E C 1.114 177.609 176.600 -0.175 0.000 1.010 138 E CA 0.360 56.587 56.400 -0.288 0.000 0.856 138 E CB -0.120 29.458 29.700 -0.202 0.000 0.795 138 E HN 0.343 nan 8.360 nan 0.000 0.504 139 D N 0.242 120.543 120.400 -0.165 0.000 2.378 139 D HA -0.063 4.577 4.640 0.000 0.000 0.227 139 D C 1.425 177.681 176.300 -0.073 0.000 1.012 139 D CA 0.251 54.184 54.000 -0.112 0.000 0.905 139 D CB 0.632 41.350 40.800 -0.137 0.000 0.895 139 D HN 0.027 nan 8.370 nan 0.000 0.532 140 V N -0.472 119.401 119.914 -0.068 0.000 2.949 140 V HA -0.051 4.069 4.120 0.000 0.000 0.245 140 V C 1.422 177.616 176.094 0.167 0.000 1.086 140 V CA 0.541 62.858 62.300 0.028 0.000 1.097 140 V CB -0.371 31.470 31.823 0.031 0.000 0.762 140 V HN 0.273 nan 8.190 nan 0.000 0.470 141 H N 0.342 119.396 119.070 -0.026 0.000 2.611 141 H HA 0.090 4.646 4.556 0.000 0.000 0.283 141 H C 1.651 176.975 175.328 -0.006 0.000 1.075 141 H CA -0.223 55.819 56.048 -0.009 0.000 1.184 141 H CB 0.380 30.138 29.762 -0.008 0.000 1.294 141 H HN 0.271 nan 8.280 nan 0.000 0.619 142 R N -0.233 120.329 120.500 0.103 0.000 2.144 142 R HA 0.144 4.484 4.340 0.000 0.000 0.195 142 R C 1.657 177.991 176.300 0.056 0.000 1.077 142 R CA 0.253 56.387 56.100 0.057 0.000 1.120 142 R CB -0.127 30.188 30.300 0.025 0.000 1.060 142 R HN 0.291 nan 8.270 nan 0.000 0.520 143 M N 0.788 120.421 119.600 0.054 0.000 2.561 143 M HA 0.207 4.687 4.480 0.000 0.000 0.238 143 M C 1.487 177.833 176.300 0.076 0.000 1.131 143 M CA 0.259 55.600 55.300 0.068 0.000 1.046 143 M CB 0.263 32.892 32.600 0.049 0.000 1.532 143 M HN 0.125 nan 8.290 nan 0.000 0.497 144 A N 0.518 123.376 122.820 0.065 0.000 2.179 144 A HA 0.026 4.346 4.320 0.000 0.000 0.224 144 A C 1.801 179.412 177.584 0.045 0.000 1.759 144 A CA 0.686 52.751 52.037 0.046 0.000 0.688 144 A CB -0.519 18.493 19.000 0.020 0.000 1.342 144 A HN 0.270 nan 8.150 nan 0.000 0.543 145 E N 0.465 120.676 120.200 0.017 0.000 2.007 145 E HA -0.088 4.262 4.350 0.000 0.000 0.194 145 E C 2.016 178.633 176.600 0.029 0.000 0.999 145 E CA 2.220 58.626 56.400 0.010 0.000 0.811 145 E CB -0.722 28.971 29.700 -0.011 0.000 0.762 145 E HN 0.441 nan 8.360 nan 0.000 0.450 146 A N 0.357 123.197 122.820 0.033 0.000 1.927 146 A HA -0.219 4.101 4.320 0.000 0.000 0.220 146 A C 1.350 178.951 177.584 0.028 0.000 1.185 146 A CA 1.818 53.870 52.037 0.026 0.000 0.639 146 A CB -0.802 18.215 19.000 0.029 0.000 0.820 146 A HN 0.321 nan 8.150 nan 0.000 0.451 147 N N 0.156 118.897 118.700 0.068 0.000 2.558 147 N HA 0.346 5.086 4.740 0.000 0.000 0.233 147 N C -0.745 174.878 175.510 0.188 0.000 1.038 147 N CA -0.091 53.023 53.050 0.106 0.000 0.934 147 N CB 0.423 39.030 38.487 0.200 0.000 1.175 147 N HN 0.475 nan 8.380 nan 0.000 0.512 148 K N 0.809 121.223 120.400 0.023 0.000 3.253 148 K HA 0.509 4.829 4.320 0.000 0.000 0.174 148 K C -0.552 175.890 176.600 -0.262 0.000 1.071 148 K CA -0.715 55.598 56.287 0.044 0.000 0.836 148 K CB 0.473 33.008 32.500 0.059 0.000 0.922 148 K HN 0.104 nan 8.250 nan 0.000 0.565 149 A N 1.152 123.440 122.820 -0.887 0.000 3.181 149 A HA 0.545 4.865 4.320 0.000 0.000 0.293 149 A C -0.418 176.504 177.584 -1.104 0.000 1.346 149 A CA -0.439 51.081 52.037 -0.860 0.000 1.018 149 A CB -0.892 17.693 19.000 -0.692 0.000 1.093 149 A HN 0.559 nan 8.150 nan 0.000 0.629 150 F N -1.386 118.500 119.950 -0.106 0.000 1.975 150 F HA 0.562 5.089 4.527 0.000 0.000 0.259 150 F C 1.096 176.795 175.800 -0.169 0.000 1.011 150 F CA 0.270 58.142 58.000 -0.213 0.000 1.196 150 F CB -0.077 38.734 39.000 -0.315 0.000 1.427 150 F HN 0.243 nan 8.300 nan 0.000 0.669 151 A N 0.000 122.882 122.820 0.104 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.056 52.037 0.031 0.000 0.836 151 A CB 0.000 19.013 19.000 0.022 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486