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 2e0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNQMM RRRNMTQGRc KPVNTFVHEP DATA SEQUENCE LLLVQLVcLQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVED 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.615 176.600 0.024 0.000 0.988 1 K CA 0.000 56.299 56.287 0.020 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.431 122.647 120.200 0.026 0.000 2.480 2 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 2 E C -0.387 176.237 176.600 0.040 0.000 0.984 2 E CA 0.137 56.556 56.400 0.032 0.000 0.930 2 E CB 0.579 30.299 29.700 0.033 0.000 0.936 2 E HN 0.239 nan 8.360 nan 0.000 0.466 3 S N 3.952 119.678 115.700 0.043 0.000 2.579 3 S HA 0.068 4.538 4.470 -0.000 0.000 0.275 3 S C 0.804 175.444 174.600 0.067 0.000 1.345 3 S CA -0.324 57.905 58.200 0.048 0.000 1.031 3 S CB 1.311 64.537 63.200 0.043 0.000 0.892 3 S HN 0.651 nan 8.310 nan 0.000 0.529 4 R N 2.224 122.766 120.500 0.071 0.000 2.120 4 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 4 R C 2.580 178.961 176.300 0.136 0.000 1.123 4 R CA 1.402 57.565 56.100 0.104 0.000 0.975 4 R CB -1.034 29.322 30.300 0.093 0.000 0.866 4 R HN 0.825 nan 8.270 nan 0.000 0.446 5 A N 1.272 124.145 122.820 0.088 0.000 1.908 5 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 5 A C 2.054 179.731 177.584 0.156 0.000 1.181 5 A CA 1.580 53.670 52.037 0.089 0.000 0.627 5 A CB -0.379 18.638 19.000 0.028 0.000 0.818 5 A HN 0.247 nan 8.150 nan 0.000 0.445 6 K N -0.194 120.277 120.400 0.118 0.000 2.062 6 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 6 K C 2.183 178.853 176.600 0.116 0.000 1.051 6 K CA 1.524 57.875 56.287 0.107 0.000 0.941 6 K CB -0.196 32.345 32.500 0.069 0.000 0.719 6 K HN 0.438 nan 8.250 nan 0.000 0.440 7 K N 0.048 120.518 120.400 0.117 0.000 2.063 7 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 7 K C 2.002 178.686 176.600 0.139 0.000 1.048 7 K CA 1.624 57.972 56.287 0.102 0.000 0.928 7 K CB -0.294 32.269 32.500 0.106 0.000 0.713 7 K HN 0.155 nan 8.250 nan 0.000 0.442 8 F N 1.775 121.779 119.950 0.089 0.000 2.113 8 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 8 F C 2.209 178.084 175.800 0.125 0.000 1.103 8 F CA 1.531 59.632 58.000 0.168 0.000 1.248 8 F CB -0.181 38.910 39.000 0.151 0.000 0.999 8 F HN 0.119 nan 8.300 nan 0.000 0.475 9 Q N 0.101 120.077 119.800 0.294 0.000 2.077 9 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 9 Q C 2.413 178.422 176.000 0.016 0.000 0.989 9 Q CA 2.171 58.063 55.803 0.148 0.000 0.853 9 Q CB -0.416 28.420 28.738 0.165 0.000 0.907 9 Q HN 0.445 nan 8.270 nan 0.000 0.418 10 R N 0.644 121.149 120.500 0.009 0.000 2.083 10 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 10 R C 2.025 178.266 176.300 -0.098 0.000 1.137 10 R CA 1.851 57.937 56.100 -0.023 0.000 0.951 10 R CB 0.022 30.313 30.300 -0.014 0.000 0.851 10 R HN 0.332 nan 8.270 nan 0.000 0.434 11 Q N -1.637 117.989 119.800 -0.290 0.000 2.269 11 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 11 Q C 1.072 176.447 176.000 -1.041 0.000 0.946 11 Q CA 0.842 56.259 55.803 -0.643 0.000 0.877 11 Q CB 0.426 28.657 28.738 -0.846 0.000 0.963 11 Q HN 0.578 nan 8.270 nan 0.000 0.472 12 H N -2.021 116.752 119.070 -0.495 0.000 3.170 12 H HA 0.255 4.811 4.556 -0.000 0.000 0.264 12 H C -0.020 175.119 175.328 -0.315 0.000 1.113 12 H CA 0.045 55.691 56.048 -0.670 0.000 1.194 12 H CB 0.950 30.063 29.762 -1.083 0.000 1.553 12 H HN 0.091 nan 8.280 nan 0.000 0.538 13 M N 1.338 120.917 119.600 -0.034 0.000 2.205 13 M HA 0.224 4.704 4.480 -0.000 0.000 0.344 13 M C -0.628 175.761 176.300 0.149 0.000 1.085 13 M CA -0.330 55.012 55.300 0.070 0.000 1.001 13 M CB 1.580 34.239 32.600 0.097 0.000 1.626 13 M HN -0.021 nan 8.290 nan 0.000 0.442 14 D N 0.899 121.395 120.400 0.161 0.000 2.714 14 D HA 0.310 4.950 4.640 -0.000 0.000 0.264 14 D C 0.379 176.827 176.300 0.245 0.000 1.231 14 D CA 0.040 54.151 54.000 0.184 0.000 0.802 14 D CB 0.780 41.695 40.800 0.192 0.000 1.319 14 D HN 0.431 nan 8.370 nan 0.000 0.528 15 S N 0.446 116.234 115.700 0.145 0.000 2.402 15 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 15 S C 1.008 175.663 174.600 0.092 0.000 1.030 15 S CA 0.968 59.241 58.200 0.121 0.000 1.003 15 S CB 0.124 63.371 63.200 0.078 0.000 0.813 15 S HN 0.512 nan 8.310 nan 0.000 0.477 16 D N 0.659 121.095 120.400 0.059 0.000 2.395 16 D HA 0.222 4.862 4.640 -0.000 0.000 0.213 16 D C -0.121 176.142 176.300 -0.062 0.000 1.110 16 D CA 0.116 54.112 54.000 -0.005 0.000 0.835 16 D CB 0.533 41.330 40.800 -0.006 0.000 0.965 16 D HN 0.205 nan 8.370 nan 0.000 0.505 17 S N 0.259 115.901 115.700 -0.097 0.000 2.616 17 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 17 S C 0.443 174.737 174.600 -0.511 0.000 1.234 17 S CA -0.613 57.435 58.200 -0.253 0.000 1.028 17 S CB 1.527 64.602 63.200 -0.209 0.000 0.988 17 S HN 0.099 nan 8.310 nan 0.000 0.522 18 S N 1.235 116.681 115.700 -0.424 0.000 2.216 18 S HA 0.352 4.822 4.470 -0.000 0.000 0.156 18 S C -2.747 171.631 174.600 -0.370 0.000 1.665 18 S CA -1.277 56.670 58.200 -0.422 0.000 1.262 18 S CB -0.138 62.916 63.200 -0.243 0.000 1.207 18 S HN 0.476 nan 8.310 nan 0.000 0.427 19 P HA 0.171 nan 4.420 nan 0.000 0.266 19 P C -0.033 177.143 177.300 -0.207 0.000 1.193 19 P CA 0.170 63.008 63.100 -0.437 0.000 0.770 19 P CB 0.504 31.724 31.700 -0.800 0.000 0.836 20 S N 0.517 116.155 115.700 -0.104 0.000 2.610 20 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 20 S C 0.299 174.889 174.600 -0.016 0.000 1.274 20 S CA -0.555 57.617 58.200 -0.047 0.000 1.023 20 S CB 0.380 63.565 63.200 -0.024 0.000 0.962 20 S HN 0.623 nan 8.310 nan 0.000 0.523 21 S N 2.364 118.063 115.700 -0.001 0.000 2.572 21 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 21 S C 0.513 175.131 174.600 0.030 0.000 1.341 21 S CA -0.325 57.887 58.200 0.020 0.000 1.043 21 S CB 0.505 63.717 63.200 0.019 0.000 0.887 21 S HN 0.771 nan 8.310 nan 0.000 0.516 22 S N 0.768 116.496 115.700 0.046 0.000 3.486 22 S HA -0.163 4.306 4.470 -0.000 0.000 0.371 22 S C 0.586 175.215 174.600 0.048 0.000 1.001 22 S CA 0.760 58.990 58.200 0.050 0.000 1.164 22 S CB -2.162 61.061 63.200 0.039 0.000 0.911 22 S HN 1.412 nan 8.310 nan 0.000 0.472 23 S N -0.715 115.020 115.700 0.058 0.000 2.677 23 S HA 0.618 5.088 4.470 -0.000 0.000 0.290 23 S C 0.847 175.499 174.600 0.087 0.000 1.124 23 S CA 0.114 58.349 58.200 0.060 0.000 1.017 23 S CB 1.619 64.849 63.200 0.051 0.000 1.215 23 S HN 0.213 nan 8.310 nan 0.000 0.524 24 T N -0.495 114.108 114.554 0.081 0.000 3.105 24 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 24 T C 1.001 175.744 174.700 0.072 0.000 1.047 24 T CA -0.104 62.038 62.100 0.071 0.000 0.944 24 T CB -0.870 68.020 68.868 0.037 0.000 1.016 24 T HN 0.574 nan 8.240 nan 0.000 0.544 25 Y N 0.396 120.682 120.300 -0.024 0.000 2.128 25 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 25 Y C 2.398 178.247 175.900 -0.085 0.000 1.154 25 Y CA 1.560 59.619 58.100 -0.068 0.000 1.149 25 Y CB -0.599 37.817 38.460 -0.074 0.000 0.976 25 Y HN 0.320 nan 8.280 nan 0.000 0.505 26 c N 0.870 119.505 118.600 0.059 0.000 2.446 26 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 26 c C 2.499 176.497 174.090 -0.153 0.000 1.275 26 c CA 1.224 57.511 56.329 -0.070 0.000 1.727 26 c CB -1.381 41.212 42.510 0.137 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.486 27 N N 0.964 119.681 118.700 0.027 0.000 2.036 27 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 27 N C 1.804 177.279 175.510 -0.057 0.000 1.037 27 N CA 1.487 54.584 53.050 0.079 0.000 0.855 27 N CB -0.621 37.919 38.487 0.088 0.000 1.033 27 N HN 0.658 nan 8.380 nan 0.000 0.423 28 Q N -0.443 119.273 119.800 -0.140 0.000 2.020 28 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 28 Q C 1.814 177.639 176.000 -0.292 0.000 0.982 28 Q CA 1.013 56.698 55.803 -0.197 0.000 0.838 28 Q CB -0.152 28.457 28.738 -0.216 0.000 0.899 28 Q HN 0.324 nan 8.270 nan 0.000 0.423 29 M N -0.153 119.140 119.600 -0.511 0.000 2.200 29 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 29 M C 2.061 178.187 176.300 -0.290 0.000 1.066 29 M CA 1.159 56.089 55.300 -0.616 0.000 1.127 29 M CB -0.643 31.154 32.600 -1.338 0.000 1.379 29 M HN 0.257 nan 8.290 nan 0.000 0.420 30 M N -0.894 118.562 119.600 -0.241 0.000 2.159 30 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 30 M C 2.166 178.416 176.300 -0.083 0.000 1.063 30 M CA 1.491 56.681 55.300 -0.183 0.000 1.110 30 M CB -1.234 31.022 32.600 -0.573 0.000 1.374 30 M HN 0.288 nan 8.290 nan 0.000 0.411 31 R N 0.163 120.618 120.500 -0.075 0.000 2.062 31 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 31 R C 2.296 178.568 176.300 -0.047 0.000 1.128 31 R CA 1.041 57.123 56.100 -0.029 0.000 0.960 31 R CB 0.056 30.341 30.300 -0.024 0.000 0.855 31 R HN 0.282 nan 8.270 nan 0.000 0.432 32 R N -0.137 120.309 120.500 -0.091 0.000 2.120 32 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 32 R C 1.513 177.777 176.300 -0.061 0.000 1.123 32 R CA 0.887 56.935 56.100 -0.087 0.000 0.975 32 R CB -0.048 30.172 30.300 -0.133 0.000 0.866 32 R HN 0.092 nan 8.270 nan 0.000 0.446 33 R N 0.872 121.341 120.500 -0.051 0.000 2.391 33 R HA 0.112 4.451 4.340 -0.000 0.000 0.249 33 R C -0.079 176.209 176.300 -0.019 0.000 0.957 33 R CA -0.128 55.961 56.100 -0.018 0.000 1.093 33 R CB -0.409 29.918 30.300 0.045 0.000 1.156 33 R HN 0.228 nan 8.270 nan 0.000 0.526 34 N N 0.223 118.914 118.700 -0.014 0.000 2.776 34 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 34 N C 0.121 175.633 175.510 0.004 0.000 1.111 34 N CA 0.883 53.933 53.050 0.001 0.000 0.711 34 N CB -1.330 37.157 38.487 -0.001 0.000 1.065 34 N HN 0.326 nan 8.380 nan 0.000 0.556 35 M N -0.629 118.971 119.600 -0.001 0.000 2.419 35 M HA 0.074 4.554 4.480 -0.000 0.000 0.252 35 M C 1.010 177.353 176.300 0.072 0.000 1.143 35 M CA 0.538 55.840 55.300 0.003 0.000 0.985 35 M CB 0.305 32.869 32.600 -0.060 0.000 1.489 35 M HN 0.207 nan 8.290 nan 0.000 0.484 36 T N -3.228 111.390 114.554 0.108 0.000 3.252 36 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 36 T C 0.199 175.048 174.700 0.248 0.000 1.013 36 T CA -0.526 61.696 62.100 0.203 0.000 0.914 36 T CB 0.200 69.191 68.868 0.203 0.000 1.131 36 T HN 0.029 nan 8.240 nan 0.000 0.529 37 Q N 1.224 121.115 119.800 0.151 0.000 2.314 37 Q HA 0.492 4.832 4.340 -0.000 0.000 0.257 37 Q C 1.385 177.431 176.000 0.077 0.000 0.975 37 Q CA 0.766 56.656 55.803 0.144 0.000 0.933 37 Q CB 0.991 29.771 28.738 0.070 0.000 1.195 37 Q HN 0.657 nan 8.270 nan 0.000 0.426 38 G N 2.770 111.615 108.800 0.074 0.000 2.328 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 38 G C 0.294 174.714 174.900 -0.800 0.000 1.014 38 G CA 0.891 45.809 45.100 -0.303 0.000 0.620 38 G HN 0.641 nan 8.290 nan 0.000 0.530 39 R N -0.815 119.378 120.500 -0.512 0.000 2.728 39 R HA 0.504 4.844 4.340 -0.000 0.000 0.274 39 R C -1.369 174.981 176.300 0.083 0.000 1.030 39 R CA -0.008 55.855 56.100 -0.394 0.000 0.876 39 R CB 0.155 30.326 30.300 -0.215 0.000 1.259 39 R HN 0.431 nan 8.270 nan 0.000 0.468 40 c N 2.072 120.782 118.600 0.183 0.000 2.225 40 c HA 0.374 4.944 4.570 -0.000 0.000 0.328 40 c C 0.618 174.815 174.090 0.179 0.000 1.187 40 c CA -0.585 55.883 56.329 0.231 0.000 1.665 40 c CB -0.304 42.294 42.510 0.147 0.000 2.253 40 c HN 0.711 nan 8.230 nan 0.000 0.497 41 K N 4.451 124.971 120.400 0.200 0.000 2.472 41 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 41 K C -1.571 175.162 176.600 0.221 0.000 1.028 41 K CA -0.527 55.846 56.287 0.144 0.000 1.045 41 K CB 0.692 33.239 32.500 0.077 0.000 0.902 41 K HN 0.345 nan 8.250 nan 0.000 0.478 42 P HA -0.153 nan 4.420 nan 0.000 0.216 42 P C -0.495 176.917 177.300 0.186 0.000 1.153 42 P CA 0.768 63.945 63.100 0.128 0.000 0.848 42 P CB 0.153 31.895 31.700 0.069 0.000 0.787 43 V N -4.604 115.394 119.914 0.141 0.000 3.012 43 V HA 0.679 4.799 4.120 -0.000 0.000 0.307 43 V C -1.216 174.889 176.094 0.019 0.000 1.166 43 V CA -0.977 61.388 62.300 0.107 0.000 0.974 43 V CB 2.481 34.348 31.823 0.074 0.000 1.040 43 V HN 0.029 nan 8.190 nan 0.000 0.428 44 N N 0.888 119.553 118.700 -0.058 0.000 2.636 44 N HA 0.461 5.201 4.740 -0.000 0.000 0.261 44 N C -1.524 173.789 175.510 -0.327 0.000 1.195 44 N CA -0.246 52.667 53.050 -0.228 0.000 0.902 44 N CB 2.730 40.980 38.487 -0.394 0.000 1.627 44 N HN 0.878 nan 8.380 nan 0.000 0.491 45 T N 2.276 116.533 114.554 -0.496 0.000 2.807 45 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 45 T C -0.925 173.355 174.700 -0.700 0.000 0.993 45 T CA -0.224 61.535 62.100 -0.570 0.000 0.970 45 T CB 0.448 68.810 68.868 -0.843 0.000 0.950 45 T HN 0.244 nan 8.240 nan 0.000 0.441 46 F N 1.694 121.472 119.950 -0.286 0.000 2.450 46 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 46 F C 0.101 175.603 175.800 -0.498 0.000 1.093 46 F CA -0.957 56.863 58.000 -0.300 0.000 1.003 46 F CB 1.429 40.389 39.000 -0.067 0.000 1.151 46 F HN 0.167 nan 8.300 nan 0.000 0.474 47 V N 3.142 122.917 119.914 -0.231 0.000 2.435 47 V HA 0.268 4.388 4.120 -0.000 0.000 0.290 47 V C -0.345 175.606 176.094 -0.238 0.000 1.030 47 V CA -0.830 61.333 62.300 -0.229 0.000 0.881 47 V CB 1.211 33.039 31.823 0.009 0.000 0.983 47 V HN 0.626 nan 8.190 nan 0.000 0.445 48 H N 3.887 123.020 119.070 0.105 0.000 2.423 48 H HA 0.551 5.106 4.556 -0.000 0.000 0.227 48 H C -0.375 174.978 175.328 0.041 0.000 1.596 48 H CA -0.283 55.797 56.048 0.052 0.000 1.207 48 H CB 0.338 30.102 29.762 0.002 0.000 1.595 48 H HN 0.620 nan 8.280 nan 0.000 0.534 49 E N 0.988 121.264 120.200 0.127 0.000 2.390 49 E HA 0.313 4.663 4.350 -0.000 0.000 0.277 49 E C -2.842 173.809 176.600 0.085 0.000 0.939 49 E CA -2.197 54.262 56.400 0.097 0.000 0.769 49 E CB 2.458 32.221 29.700 0.104 0.000 1.251 49 E HN 0.078 nan 8.360 nan 0.000 0.450 50 P HA -0.029 nan 4.420 nan 0.000 0.264 50 P C 1.088 178.433 177.300 0.075 0.000 1.183 50 P CA -0.146 62.990 63.100 0.059 0.000 0.763 50 P CB 0.471 32.197 31.700 0.043 0.000 0.807 51 L N 4.708 125.980 121.223 0.082 0.000 2.089 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 51 L C 1.820 178.737 176.870 0.079 0.000 1.079 51 L CA 1.884 56.786 54.840 0.102 0.000 0.758 51 L CB -1.378 40.739 42.059 0.097 0.000 0.891 51 L HN 0.292 nan 8.230 nan 0.000 0.433 52 L N -1.185 120.071 121.223 0.054 0.000 2.079 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 52 L C 2.239 179.129 176.870 0.033 0.000 1.081 52 L CA 1.730 56.592 54.840 0.036 0.000 0.752 52 L CB -0.583 41.492 42.059 0.027 0.000 0.896 52 L HN 0.307 nan 8.230 nan 0.000 0.433 53 L N -1.917 119.333 121.223 0.045 0.000 2.156 53 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 53 L C 2.292 179.189 176.870 0.046 0.000 1.095 53 L CA 0.975 55.840 54.840 0.041 0.000 0.770 53 L CB -0.517 41.572 42.059 0.050 0.000 0.914 53 L HN 0.057 nan 8.230 nan 0.000 0.439 54 V N -1.297 118.661 119.914 0.073 0.000 2.453 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 54 V C 2.368 178.470 176.094 0.013 0.000 1.048 54 V CA 1.347 63.703 62.300 0.093 0.000 1.049 54 V CB -0.517 31.427 31.823 0.202 0.000 0.672 54 V HN 0.474 nan 8.190 nan 0.000 0.457 55 Q N -0.293 119.507 119.800 -0.001 0.000 2.119 55 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 55 Q C 2.236 178.190 176.000 -0.077 0.000 0.972 55 Q CA 1.385 57.151 55.803 -0.061 0.000 0.847 55 Q CB -0.204 28.516 28.738 -0.029 0.000 0.903 55 Q HN 0.537 nan 8.270 nan 0.000 0.433 56 L N 0.023 121.223 121.223 -0.039 0.000 2.362 56 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 56 L C 2.083 178.920 176.870 -0.055 0.000 1.134 56 L CA 0.218 55.034 54.840 -0.040 0.000 0.807 56 L CB -0.208 41.844 42.059 -0.011 0.000 0.927 56 L HN 0.088 nan 8.230 nan 0.000 0.447 57 V N -1.046 118.838 119.914 -0.050 0.000 2.568 57 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 57 V C 2.325 178.348 176.094 -0.119 0.000 1.072 57 V CA 1.580 63.862 62.300 -0.030 0.000 1.084 57 V CB -0.720 31.105 31.823 0.002 0.000 0.676 57 V HN 0.610 nan 8.190 nan 0.000 0.469 58 c N -0.293 118.141 118.600 -0.275 0.000 2.443 58 c HA 0.016 4.586 4.570 -0.000 0.000 0.290 58 c C 1.857 175.578 174.090 -0.615 0.000 1.476 58 c CA 0.589 56.541 56.329 -0.628 0.000 1.772 58 c CB -1.525 40.669 42.510 -0.527 0.000 1.714 58 c HN 0.537 nan 8.230 nan 0.000 0.562 59 L N -0.759 120.308 121.223 -0.259 0.000 2.959 59 L HA 0.175 4.514 4.340 -0.000 0.000 0.259 59 L C 1.126 178.001 176.870 0.009 0.000 1.185 59 L CA 0.099 54.878 54.840 -0.102 0.000 0.998 59 L CB -0.299 41.735 42.059 -0.043 0.000 1.337 59 L HN 0.385 nan 8.230 nan 0.000 0.555 60 Q N 0.035 119.875 119.800 0.067 0.000 3.036 60 Q HA 0.198 4.538 4.340 -0.000 0.000 0.195 60 Q C -0.056 176.074 176.000 0.217 0.000 1.139 60 Q CA -0.773 55.104 55.803 0.123 0.000 0.544 60 Q CB 0.525 29.320 28.738 0.096 0.000 4.824 60 Q HN 0.085 nan 8.270 nan 0.000 0.325 61 E N 1.967 122.267 120.200 0.166 0.000 2.292 61 E HA -0.032 4.318 4.350 -0.000 0.000 0.265 61 E C -0.868 175.783 176.600 0.085 0.000 1.093 61 E CA 0.087 56.555 56.400 0.114 0.000 0.922 61 E CB 0.393 30.125 29.700 0.054 0.000 1.001 61 E HN 0.145 nan 8.360 nan 0.000 0.444 62 K N 4.211 124.623 120.400 0.019 0.000 2.379 62 K HA 0.148 4.468 4.320 -0.000 0.000 0.284 62 K C -0.481 175.986 176.600 -0.222 0.000 1.044 62 K CA -0.417 55.697 56.287 -0.289 0.000 0.974 62 K CB 0.603 33.002 32.500 -0.170 0.000 0.962 62 K HN 0.411 nan 8.250 nan 0.000 0.474 63 V N 0.215 119.954 119.914 -0.291 0.000 3.160 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 63 V C -0.385 175.605 176.094 -0.174 0.000 1.181 63 V CA -1.006 61.188 62.300 -0.175 0.000 1.047 63 V CB 1.755 33.503 31.823 -0.126 0.000 1.068 63 V HN 0.660 nan 8.190 nan 0.000 0.441 64 T N 1.738 116.224 114.554 -0.114 0.000 2.851 64 T HA 0.325 4.675 4.350 -0.000 0.000 0.298 64 T C 0.318 174.969 174.700 -0.082 0.000 0.977 64 T CA -0.020 62.025 62.100 -0.092 0.000 1.126 64 T CB 0.216 69.046 68.868 -0.063 0.000 0.916 64 T HN 0.983 nan 8.240 nan 0.000 0.529 65 c N 3.652 122.208 118.600 -0.072 0.000 2.705 65 c HA 0.121 4.691 4.570 -0.000 0.000 0.382 65 c C 2.242 176.316 174.090 -0.028 0.000 1.322 65 c CA -0.878 55.425 56.329 -0.044 0.000 2.290 65 c CB 0.055 42.544 42.510 -0.035 0.000 2.650 65 c HN 0.834 nan 8.230 nan 0.000 0.695 66 K N 2.107 122.505 120.400 -0.004 0.000 2.211 66 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 66 K C 1.226 177.822 176.600 -0.006 0.000 1.047 66 K CA 1.516 57.804 56.287 0.003 0.000 0.935 66 K CB -0.518 32.000 32.500 0.030 0.000 0.728 66 K HN 0.836 nan 8.250 nan 0.000 0.452 67 N N -0.558 118.132 118.700 -0.018 0.000 2.313 67 N HA 0.043 4.783 4.740 -0.000 0.000 0.207 67 N C 0.943 176.436 175.510 -0.029 0.000 1.141 67 N CA 0.742 53.776 53.050 -0.027 0.000 0.830 67 N CB 0.368 38.826 38.487 -0.048 0.000 1.008 67 N HN 0.194 nan 8.380 nan 0.000 0.481 68 G N -0.640 108.142 108.800 -0.029 0.000 2.234 68 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 68 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 68 G C -0.108 174.772 174.900 -0.034 0.000 0.987 68 G CA 0.226 45.308 45.100 -0.030 0.000 0.625 68 G HN 0.515 nan 8.290 nan 0.000 0.532 69 Q N -0.126 119.652 119.800 -0.038 0.000 2.421 69 Q HA 0.443 4.783 4.340 -0.000 0.000 0.255 69 Q C 1.484 177.456 176.000 -0.046 0.000 1.013 69 Q CA 0.423 56.205 55.803 -0.036 0.000 0.895 69 Q CB 0.853 29.569 28.738 -0.037 0.000 1.271 69 Q HN 0.407 nan 8.270 nan 0.000 0.460 70 G N 1.262 110.039 108.800 -0.040 0.000 3.233 70 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.234 70 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.234 70 G C 0.314 175.157 174.900 -0.095 0.000 1.137 70 G CA -0.234 44.827 45.100 -0.065 0.000 0.763 70 G HN 0.676 nan 8.290 nan 0.000 0.549 71 N N 0.479 119.150 118.700 -0.048 0.000 2.714 71 N HA 0.155 4.895 4.740 -0.000 0.000 0.298 71 N C -0.462 174.997 175.510 -0.084 0.000 1.298 71 N CA -0.469 52.590 53.050 0.015 0.000 1.007 71 N CB -0.524 38.062 38.487 0.165 0.000 1.318 71 N HN -0.082 nan 8.380 nan 0.000 0.516 72 c N 0.547 118.955 118.600 -0.319 0.000 2.397 72 c HA 0.597 5.167 4.570 -0.000 0.000 0.343 72 c C -0.736 172.965 174.090 -0.648 0.000 1.188 72 c CA -0.446 55.715 56.329 -0.281 0.000 1.992 72 c CB -0.060 42.363 42.510 -0.144 0.000 2.358 72 c HN 0.477 nan 8.230 nan 0.000 0.518 73 Y N 0.775 121.036 120.300 -0.064 0.000 2.457 73 Y HA 0.473 5.023 4.550 0.000 0.000 0.343 73 Y C 0.008 175.875 175.900 -0.056 0.000 0.994 73 Y CA -0.620 57.452 58.100 -0.048 0.000 1.031 73 Y CB 1.243 39.674 38.460 -0.047 0.000 1.246 73 Y HN 0.508 nan 8.280 nan 0.000 0.449 74 K N 2.231 122.679 120.400 0.080 0.000 2.206 74 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 74 K C -0.414 176.258 176.600 0.120 0.000 0.967 74 K CA -0.594 55.729 56.287 0.059 0.000 0.844 74 K CB 0.911 33.422 32.500 0.017 0.000 1.099 74 K HN 0.797 nan 8.250 nan 0.000 0.441 75 S N 2.972 118.753 115.700 0.136 0.000 2.560 75 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 75 S C 0.772 175.505 174.600 0.223 0.000 1.327 75 S CA -0.520 57.758 58.200 0.130 0.000 1.055 75 S CB 0.951 64.186 63.200 0.058 0.000 0.868 75 S HN 0.668 nan 8.310 nan 0.000 0.506 76 N N 1.623 120.406 118.700 0.137 0.000 2.205 76 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 76 N C -0.032 175.567 175.510 0.148 0.000 1.015 76 N CA 1.029 54.166 53.050 0.144 0.000 0.862 76 N CB -0.120 38.414 38.487 0.079 0.000 0.986 76 N HN 0.636 nan 8.380 nan 0.000 0.429 77 S N -1.415 114.260 115.700 -0.041 0.000 2.600 77 S HA 0.428 4.898 4.470 -0.000 0.000 0.300 77 S C -0.312 173.898 174.600 -0.650 0.000 1.087 77 S CA -1.012 57.032 58.200 -0.260 0.000 0.965 77 S CB 1.991 65.129 63.200 -0.103 0.000 1.089 77 S HN 0.291 nan 8.310 nan 0.000 0.496 78 S N 1.667 116.927 115.700 -0.734 0.000 2.584 78 S HA 0.540 5.010 4.470 -0.000 0.000 0.270 78 S C -0.318 174.164 174.600 -0.197 0.000 1.346 78 S CA -0.272 57.640 58.200 -0.480 0.000 1.018 78 S CB -0.060 62.981 63.200 -0.265 0.000 0.899 78 S HN 0.645 nan 8.310 nan 0.000 0.542 79 M N 1.602 121.135 119.600 -0.112 0.000 2.446 79 M HA 0.299 4.779 4.480 -0.000 0.000 0.294 79 M C -1.367 174.936 176.300 0.006 0.000 1.158 79 M CA -0.556 54.749 55.300 0.009 0.000 0.899 79 M CB 2.224 34.853 32.600 0.049 0.000 1.687 79 M HN 0.820 nan 8.290 nan 0.000 0.455 80 H N 3.099 122.194 119.070 0.041 0.000 3.046 80 H HA 0.361 4.917 4.556 0.000 0.000 0.303 80 H C -0.430 174.938 175.328 0.066 0.000 1.002 80 H CA 0.484 56.583 56.048 0.085 0.000 1.460 80 H CB -0.116 29.727 29.762 0.135 0.000 1.493 80 H HN 0.482 nan 8.280 nan 0.000 0.559 81 I N -0.865 119.787 120.570 0.137 0.000 3.239 81 I HA 0.717 4.887 4.170 -0.000 0.000 0.314 81 I C -0.752 175.420 176.117 0.091 0.000 1.126 81 I CA -0.930 60.363 61.300 -0.012 0.000 0.973 81 I CB 2.772 40.767 38.000 -0.010 0.000 1.252 81 I HN 0.284 nan 8.210 nan 0.000 0.463 82 T N 1.145 115.731 114.554 0.054 0.000 2.928 82 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 82 T C -1.362 173.409 174.700 0.117 0.000 1.000 82 T CA -0.395 61.799 62.100 0.157 0.000 0.989 82 T CB 1.268 70.305 68.868 0.281 0.000 1.005 82 T HN 0.518 nan 8.240 nan 0.000 0.442 83 D N 1.888 122.343 120.400 0.091 0.000 2.249 83 D HA 0.348 4.988 4.640 -0.000 0.000 0.246 83 D C -0.387 175.992 176.300 0.131 0.000 1.114 83 D CA -0.219 53.824 54.000 0.071 0.000 0.854 83 D CB 0.961 41.797 40.800 0.059 0.000 1.132 83 D HN 0.464 nan 8.370 nan 0.000 0.461 84 c N 3.421 122.096 118.600 0.125 0.000 2.281 84 c HA 0.479 5.049 4.570 -0.000 0.000 0.325 84 c C 0.426 174.672 174.090 0.260 0.000 1.282 84 c CA -0.812 55.629 56.329 0.188 0.000 1.640 84 c CB -0.196 42.339 42.510 0.040 0.000 2.288 84 c HN 0.343 nan 8.230 nan 0.000 0.507 85 R N 2.535 123.226 120.500 0.318 0.000 2.439 85 R HA 0.479 4.819 4.340 -0.000 0.000 0.310 85 R C -0.844 175.552 176.300 0.161 0.000 0.955 85 R CA -0.843 55.401 56.100 0.240 0.000 0.853 85 R CB 1.422 31.796 30.300 0.123 0.000 1.171 85 R HN 0.573 nan 8.270 nan 0.000 0.449 86 L N 2.888 124.103 121.223 -0.013 0.000 2.578 86 L HA -0.008 4.332 4.340 -0.000 0.000 0.279 86 L C 0.468 177.236 176.870 -0.171 0.000 1.227 86 L CA 0.829 55.446 54.840 -0.372 0.000 0.900 86 L CB 0.661 42.534 42.059 -0.310 0.000 1.144 86 L HN 0.776 nan 8.230 nan 0.000 0.496 87 T N 1.007 115.447 114.554 -0.190 0.000 2.860 87 T HA 0.147 4.497 4.350 -0.000 0.000 0.299 87 T C 1.165 175.819 174.700 -0.076 0.000 1.045 87 T CA -0.386 61.660 62.100 -0.090 0.000 1.071 87 T CB 0.473 69.299 68.868 -0.070 0.000 0.985 87 T HN 0.645 nan 8.240 nan 0.000 0.537 88 N N 1.636 120.311 118.700 -0.042 0.000 2.205 88 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 88 N C 2.116 177.607 175.510 -0.031 0.000 1.015 88 N CA 1.503 54.535 53.050 -0.030 0.000 0.862 88 N CB -0.793 37.684 38.487 -0.016 0.000 0.986 88 N HN 0.905 nan 8.380 nan 0.000 0.429 89 G N -0.921 107.859 108.800 -0.034 0.000 2.650 89 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 89 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 89 G C 0.399 175.277 174.900 -0.036 0.000 1.136 89 G CA -0.019 45.064 45.100 -0.029 0.000 0.789 89 G HN 0.153 nan 8.290 nan 0.000 0.536 90 S N 1.256 116.923 115.700 -0.056 0.000 2.510 90 S HA 0.372 4.842 4.470 -0.000 0.000 0.279 90 S C 0.087 174.667 174.600 -0.033 0.000 1.284 90 S CA -0.172 57.988 58.200 -0.067 0.000 1.059 90 S CB 0.406 63.527 63.200 -0.132 0.000 0.901 90 S HN 0.360 nan 8.310 nan 0.000 0.491 91 R N 3.017 123.506 120.500 -0.018 0.000 2.476 91 R HA 0.185 4.525 4.340 -0.000 0.000 0.305 91 R C -0.936 175.386 176.300 0.036 0.000 0.965 91 R CA -0.755 55.358 56.100 0.021 0.000 0.867 91 R CB 0.835 31.143 30.300 0.014 0.000 1.176 91 R HN 0.647 nan 8.270 nan 0.000 0.447 92 Y N 5.235 125.523 120.300 -0.021 0.000 2.904 92 Y HA -0.052 4.498 4.550 -0.000 0.000 0.336 92 Y C -1.069 174.828 175.900 -0.005 0.000 1.263 92 Y CA -0.336 57.759 58.100 -0.008 0.000 1.547 92 Y CB 0.622 39.082 38.460 -0.001 0.000 1.272 92 Y HN 0.481 nan 8.280 nan 0.000 0.596 93 P HA 0.052 nan 4.420 nan 0.000 0.257 93 P C -0.871 176.166 177.300 -0.439 0.000 1.281 93 P CA 0.169 62.588 63.100 -1.135 0.000 0.826 93 P CB 0.031 31.187 31.700 -0.907 0.000 1.237 94 N N 0.770 119.332 118.700 -0.231 0.000 2.401 94 N HA 0.094 4.834 4.740 -0.000 0.000 0.255 94 N C -1.145 174.317 175.510 -0.080 0.000 1.110 94 N CA -0.178 52.799 53.050 -0.121 0.000 0.949 94 N CB -0.120 38.317 38.487 -0.082 0.000 1.110 94 N HN -0.045 nan 8.380 nan 0.000 0.490 95 c N 3.635 122.211 118.600 -0.040 0.000 2.335 95 c HA 0.760 5.330 4.570 -0.000 0.000 0.318 95 c C 0.300 174.358 174.090 -0.054 0.000 1.150 95 c CA -1.103 55.201 56.329 -0.042 0.000 1.466 95 c CB -0.880 41.719 42.510 0.148 0.000 2.024 95 c HN 0.791 nan 8.230 nan 0.000 0.429 96 A N 3.171 125.881 122.820 -0.183 0.000 2.317 96 A HA 0.852 5.172 4.320 -0.000 0.000 0.327 96 A C -1.285 176.131 177.584 -0.280 0.000 1.178 96 A CA -0.239 51.740 52.037 -0.097 0.000 0.817 96 A CB 0.604 19.571 19.000 -0.055 0.000 1.189 96 A HN 0.780 nan 8.150 nan 0.000 0.489 97 Y N 0.617 120.936 120.300 0.032 0.000 2.485 97 Y HA 0.545 5.095 4.550 -0.000 0.000 0.345 97 Y C 0.585 176.517 175.900 0.054 0.000 0.998 97 Y CA -0.574 57.554 58.100 0.048 0.000 1.059 97 Y CB 1.947 40.445 38.460 0.064 0.000 1.234 97 Y HN 0.708 nan 8.280 nan 0.000 0.461 98 R N 0.719 121.339 120.500 0.200 0.000 2.357 98 R HA 0.429 4.769 4.340 -0.000 0.000 0.296 98 R C -0.790 175.623 176.300 0.188 0.000 1.052 98 R CA -0.284 55.906 56.100 0.149 0.000 0.988 98 R CB 0.720 31.080 30.300 0.100 0.000 1.025 98 R HN 0.545 nan 8.270 nan 0.000 0.469 99 T N 1.844 116.493 114.554 0.159 0.000 2.743 99 T HA 0.251 4.601 4.350 -0.000 0.000 0.292 99 T C -0.508 174.258 174.700 0.110 0.000 0.972 99 T CA -0.478 61.722 62.100 0.167 0.000 0.967 99 T CB 1.008 69.980 68.868 0.173 0.000 0.926 99 T HN 0.426 nan 8.240 nan 0.000 0.459 100 S N 5.775 121.539 115.700 0.107 0.000 2.622 100 S HA 0.391 4.861 4.470 -0.000 0.000 0.283 100 S C -2.645 171.994 174.600 0.065 0.000 1.197 100 S CA -1.261 56.982 58.200 0.072 0.000 1.146 100 S CB 0.908 64.148 63.200 0.068 0.000 1.007 100 S HN 0.405 nan 8.310 nan 0.000 0.478 101 P HA 0.298 nan 4.420 nan 0.000 0.271 101 P C -0.347 176.978 177.300 0.041 0.000 1.216 101 P CA -0.276 62.850 63.100 0.043 0.000 0.771 101 P CB 0.487 32.190 31.700 0.004 0.000 0.864 102 K N 0.350 120.777 120.400 0.046 0.000 2.617 102 K HA 0.512 4.832 4.320 -0.000 0.000 0.293 102 K C -1.294 175.287 176.600 -0.031 0.000 1.034 102 K CA -1.056 55.237 56.287 0.010 0.000 0.884 102 K CB 1.451 33.964 32.500 0.021 0.000 1.541 102 K HN 0.199 nan 8.250 nan 0.000 0.409 103 E N 1.273 121.426 120.200 -0.077 0.000 2.129 103 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 103 E C -0.921 175.654 176.600 -0.042 0.000 0.900 103 E CA -1.076 55.243 56.400 -0.134 0.000 0.755 103 E CB 1.552 31.102 29.700 -0.249 0.000 1.117 103 E HN 0.259 nan 8.360 nan 0.000 0.410 104 R N 1.563 122.057 120.500 -0.010 0.000 2.740 104 R HA 0.339 4.679 4.340 -0.000 0.000 0.273 104 R C -0.333 175.999 176.300 0.053 0.000 0.998 104 R CA -0.823 55.314 56.100 0.062 0.000 0.900 104 R CB 1.251 31.606 30.300 0.092 0.000 1.223 104 R HN 0.614 nan 8.270 nan 0.000 0.466 105 H N 2.351 121.432 119.070 0.019 0.000 2.871 105 H HA 0.171 4.727 4.556 0.000 0.000 0.355 105 H C 0.565 175.904 175.328 0.018 0.000 1.092 105 H CA 0.469 56.528 56.048 0.019 0.000 1.420 105 H CB 0.938 30.702 29.762 0.004 0.000 1.400 105 H HN 0.427 nan 8.280 nan 0.000 0.604 106 I N -0.001 120.631 120.570 0.103 0.000 2.750 106 I HA 0.533 4.703 4.170 -0.000 0.000 0.308 106 I C -0.585 175.466 176.117 -0.110 0.000 1.016 106 I CA -1.000 60.294 61.300 -0.011 0.000 1.098 106 I CB 1.782 39.829 38.000 0.078 0.000 1.279 106 I HN 0.327 nan 8.210 nan 0.000 0.454 107 I N 5.136 125.513 120.570 -0.322 0.000 2.436 107 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 107 I C -0.547 175.341 176.117 -0.383 0.000 1.010 107 I CA -0.949 60.200 61.300 -0.252 0.000 1.098 107 I CB 2.038 39.924 38.000 -0.189 0.000 1.266 107 I HN 0.565 nan 8.210 nan 0.000 0.434 108 V N 2.600 122.399 119.914 -0.192 0.000 2.914 108 V HA 0.917 5.037 4.120 -0.000 0.000 0.314 108 V C -0.073 176.001 176.094 -0.035 0.000 1.084 108 V CA -0.780 61.425 62.300 -0.159 0.000 0.963 108 V CB 1.696 33.419 31.823 -0.166 0.000 1.025 108 V HN 0.752 nan 8.190 nan 0.000 0.432 109 A N 2.056 124.877 122.820 0.002 0.000 2.309 109 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 109 A C -0.076 177.454 177.584 -0.091 0.000 1.165 109 A CA -0.281 51.775 52.037 0.031 0.000 0.821 109 A CB 0.281 19.338 19.000 0.095 0.000 1.102 109 A HN 1.175 nan 8.150 nan 0.000 0.500 110 c N 1.811 120.326 118.600 -0.141 0.000 2.455 110 c HA 0.794 5.364 4.570 -0.000 0.000 0.320 110 c C 0.090 173.887 174.090 -0.488 0.000 1.226 110 c CA -0.503 55.528 56.329 -0.496 0.000 1.569 110 c CB 0.640 42.542 42.510 -1.013 0.000 2.200 110 c HN 0.966 nan 8.230 nan 0.000 0.491 111 E N 0.410 120.406 120.200 -0.339 0.000 2.429 111 E HA 0.684 5.034 4.350 -0.000 0.000 0.276 111 E C -0.192 176.443 176.600 0.058 0.000 0.953 111 E CA -0.380 56.011 56.400 -0.014 0.000 0.787 111 E CB 2.451 32.171 29.700 0.033 0.000 1.307 111 E HN 1.223 nan 8.360 nan 0.000 0.458 112 G N 0.600 109.522 108.800 0.203 0.000 2.498 112 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.651 112 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.651 112 G C -1.111 173.875 174.900 0.144 0.000 1.284 112 G CA -0.322 44.848 45.100 0.117 0.000 0.950 112 G HN 0.437 nan 8.290 nan 0.000 0.511 113 S N 1.177 116.924 115.700 0.079 0.000 2.756 113 S HA 0.731 5.201 4.470 -0.000 0.000 0.303 113 S C -1.287 173.338 174.600 0.041 0.000 1.135 113 S CA -0.303 57.935 58.200 0.063 0.000 1.066 113 S CB 0.805 64.026 63.200 0.035 0.000 1.008 113 S HN 0.887 nan 8.310 nan 0.000 0.482 114 P HA 0.105 nan 4.420 nan 0.000 0.270 114 P C -1.189 176.165 177.300 0.089 0.000 1.223 114 P CA -0.348 62.783 63.100 0.052 0.000 0.785 114 P CB 0.245 31.960 31.700 0.026 0.000 0.923 115 Y N 2.249 122.513 120.300 -0.060 0.000 2.613 115 Y HA 0.335 4.885 4.550 -0.000 0.000 0.354 115 Y C 0.158 175.988 175.900 -0.116 0.000 1.063 115 Y CA -0.469 57.581 58.100 -0.083 0.000 1.384 115 Y CB -0.326 38.075 38.460 -0.098 0.000 1.199 115 Y HN 0.227 nan 8.280 nan 0.000 0.517 116 V N 3.833 123.593 119.914 -0.257 0.000 3.141 116 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 116 V C -2.949 172.907 176.094 -0.396 0.000 1.157 116 V CA -3.412 58.718 62.300 -0.284 0.000 1.041 116 V CB 2.009 33.740 31.823 -0.155 0.000 1.071 116 V HN 0.431 nan 8.190 nan 0.000 0.441 117 P HA 0.280 nan 4.420 nan 0.000 0.271 117 P C 0.454 177.391 177.300 -0.606 0.000 1.220 117 P CA 0.281 62.947 63.100 -0.723 0.000 0.768 117 P CB 0.991 31.881 31.700 -1.350 0.000 0.848 118 V N -0.073 119.644 119.914 -0.327 0.000 3.502 118 V HA 0.373 4.493 4.120 -0.000 0.000 0.288 118 V C 0.031 176.251 176.094 0.209 0.000 1.461 118 V CA 0.280 62.559 62.300 -0.035 0.000 1.029 118 V CB -0.796 31.023 31.823 -0.006 0.000 0.843 118 V HN 0.570 nan 8.190 nan 0.000 0.438 119 H N -0.259 118.852 119.070 0.068 0.000 3.029 119 H HA 0.556 5.112 4.556 -0.000 0.000 0.358 119 H C -1.908 173.574 175.328 0.257 0.000 1.129 119 H CA -0.833 55.349 56.048 0.225 0.000 1.230 119 H CB 1.894 31.711 29.762 0.093 0.000 1.827 119 H HN 0.134 nan 8.280 nan 0.000 0.530 120 F N 4.859 124.531 119.950 -0.463 0.000 2.390 120 F HA 0.213 4.740 4.527 -0.000 0.000 0.361 120 F C 0.522 175.864 175.800 -0.764 0.000 1.124 120 F CA -0.173 57.515 58.000 -0.519 0.000 1.149 120 F CB 0.773 39.098 39.000 -1.124 0.000 1.160 120 F HN 0.789 nan 8.300 nan 0.000 0.501 121 D N 3.731 123.684 120.400 -0.746 0.000 2.162 121 D HA 0.300 4.940 4.640 -0.000 0.000 0.205 121 D C -0.125 176.023 176.300 -0.254 0.000 0.964 121 D CA 1.252 55.057 54.000 -0.324 0.000 0.847 121 D CB 0.409 41.156 40.800 -0.089 0.000 0.988 121 D HN 0.573 nan 8.370 nan 0.000 0.480 122 A N -1.183 121.341 122.820 -0.493 0.000 2.566 122 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 122 A C -1.234 176.206 177.584 -0.240 0.000 1.071 122 A CA -0.317 51.600 52.037 -0.200 0.000 0.658 122 A CB 0.941 19.884 19.000 -0.096 0.000 1.285 122 A HN 0.140 nan 8.150 nan 0.000 0.427 123 S N -0.520 115.211 115.700 0.051 0.000 2.566 123 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 123 S C -0.426 174.210 174.600 0.060 0.000 1.083 123 S CA -0.067 58.183 58.200 0.083 0.000 0.978 123 S CB 1.252 64.582 63.200 0.216 0.000 1.073 123 S HN 2.249 nan 8.310 nan 0.000 0.491 124 V N -0.414 119.538 119.914 0.065 0.000 2.841 124 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 124 V C 0.700 176.837 176.094 0.071 0.000 1.090 124 V CA -0.760 61.566 62.300 0.042 0.000 0.930 124 V CB 1.487 33.306 31.823 -0.007 0.000 1.014 124 V HN 1.044 nan 8.190 nan 0.000 0.425 125 E N 1.424 121.652 120.200 0.046 0.000 2.152 125 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 125 E C 0.825 177.449 176.600 0.041 0.000 0.983 125 E CA 1.253 57.687 56.400 0.055 0.000 0.818 125 E CB 0.073 29.792 29.700 0.032 0.000 0.758 125 E HN 1.148 nan 8.360 nan 0.000 0.467 126 D N 0.000 120.381 120.400 -0.032 0.000 6.856 126 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 126 D CA 0.000 53.936 54.000 -0.106 0.000 0.868 126 D CB 0.000 40.589 40.800 -0.351 0.000 0.688 126 D HN 0.000 nan 8.370 nan 0.000 0.683