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 2qlc_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNLKVKGARD VFEYMKGRIP DETKEHLFVL FLSTKNQILR HETITIGTLT DATA SEQUENCE ASLIHPREIF KAAIRESAHS IILVHNHPSG DVQPSNADKQ VTSILKKAGD DATA SEQUENCE LLQIELLDHV IVGNNDWFSF RDHALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 0.452 119.153 118.700 0.002 0.000 2.938 2 N HA -0.108 4.633 4.740 0.000 0.000 0.195 2 N C -0.219 175.306 175.510 0.025 0.000 0.990 2 N CA 1.331 54.388 53.050 0.012 0.000 1.020 2 N CB -0.487 38.010 38.487 0.016 0.000 0.986 2 N HN 0.697 nan 8.380 nan 0.000 0.575 3 L N 0.542 121.770 121.223 0.009 0.000 3.016 3 L HA 0.331 4.671 4.340 0.000 0.000 0.267 3 L C 0.685 177.515 176.870 -0.066 0.000 1.182 3 L CA 0.216 55.051 54.840 -0.010 0.000 0.997 3 L CB -0.150 41.912 42.059 0.006 0.000 1.354 3 L HN 0.134 nan 8.230 nan 0.000 0.569 4 K N 0.374 120.746 120.400 -0.046 0.000 2.118 4 K HA 0.487 4.807 4.320 0.000 0.000 0.264 4 K C -0.710 175.849 176.600 -0.069 0.000 1.000 4 K CA -0.150 56.106 56.287 -0.052 0.000 0.929 4 K CB 1.612 34.093 32.500 -0.031 0.000 1.021 4 K HN -0.161 nan 8.250 nan 0.000 0.463 5 V N 5.015 124.888 119.914 -0.069 0.000 2.349 5 V HA 0.221 4.342 4.120 0.000 0.000 0.284 5 V C -0.327 175.742 176.094 -0.043 0.000 1.014 5 V CA -0.632 61.624 62.300 -0.073 0.000 0.826 5 V CB 1.214 32.979 31.823 -0.096 0.000 1.009 5 V HN 0.844 nan 8.190 nan 0.000 0.431 6 K N 2.906 123.284 120.400 -0.037 0.000 2.358 6 K HA 0.599 4.919 4.320 0.000 0.000 0.200 6 K C 0.703 177.294 176.600 -0.014 0.000 1.030 6 K CA 0.235 56.510 56.287 -0.020 0.000 1.097 6 K CB 1.265 33.756 32.500 -0.016 0.000 0.862 6 K HN 0.817 nan 8.250 nan 0.000 0.534 7 G N -0.180 108.605 108.800 -0.025 0.000 2.313 7 G HA2 0.325 4.285 3.960 0.000 0.000 0.296 7 G HA3 0.325 4.285 3.960 0.000 0.000 0.296 7 G C -0.302 174.572 174.900 -0.042 0.000 1.356 7 G CA -0.366 44.726 45.100 -0.013 0.000 0.833 7 G HN -0.095 nan 8.290 nan 0.000 0.552 8 A N -0.386 122.426 122.820 -0.014 0.000 2.014 8 A HA 0.088 4.408 4.320 0.000 0.000 0.218 8 A C 2.181 179.535 177.584 -0.383 0.000 1.163 8 A CA 2.061 54.063 52.037 -0.058 0.000 0.652 8 A CB -0.371 18.713 19.000 0.140 0.000 0.808 8 A HN 0.674 nan 8.150 nan 0.000 0.449 9 R N -0.018 120.229 120.500 -0.422 0.000 2.096 9 R HA -0.166 4.174 4.340 0.000 0.000 0.235 9 R C 1.193 177.250 176.300 -0.405 0.000 1.127 9 R CA 1.767 57.416 56.100 -0.752 0.000 0.968 9 R CB -0.341 29.745 30.300 -0.357 0.000 0.861 9 R HN 0.449 nan 8.270 nan 0.000 0.440 10 D N -0.026 120.243 120.400 -0.218 0.000 2.149 10 D HA -0.144 4.496 4.640 0.000 0.000 0.198 10 D C 1.926 178.143 176.300 -0.139 0.000 0.990 10 D CA 1.257 55.171 54.000 -0.142 0.000 0.839 10 D CB -0.097 40.642 40.800 -0.100 0.000 0.948 10 D HN 0.136 nan 8.370 nan 0.000 0.460 11 V N 1.033 120.852 119.914 -0.158 0.000 2.307 11 V HA -0.222 3.898 4.120 0.000 0.000 0.245 11 V C 2.200 178.228 176.094 -0.110 0.000 1.045 11 V CA 1.277 63.505 62.300 -0.121 0.000 1.024 11 V CB -0.669 31.101 31.823 -0.089 0.000 0.651 11 V HN 0.073 nan 8.190 nan 0.000 0.449 12 F N 1.507 121.246 119.950 -0.353 0.000 2.126 12 F HA -0.191 4.337 4.527 0.000 0.000 0.299 12 F C 2.456 178.111 175.800 -0.241 0.000 1.096 12 F CA 1.995 59.796 58.000 -0.333 0.000 1.255 12 F CB -0.225 38.385 39.000 -0.650 0.000 0.997 12 F HN 0.136 nan 8.300 nan 0.000 0.479 13 E N -0.519 119.465 120.200 -0.361 0.000 2.072 13 E HA -0.261 4.090 4.350 0.000 0.000 0.191 13 E C 2.097 178.529 176.600 -0.280 0.000 0.985 13 E CA 1.502 57.691 56.400 -0.352 0.000 0.801 13 E CB -1.169 28.438 29.700 -0.155 0.000 0.750 13 E HN 0.659 nan 8.360 nan 0.000 0.452 14 Y N 0.789 120.905 120.300 -0.308 0.000 2.224 14 Y HA -0.184 4.366 4.550 0.001 0.000 0.289 14 Y C 2.159 177.834 175.900 -0.376 0.000 1.146 14 Y CA 1.400 59.326 58.100 -0.290 0.000 1.182 14 Y CB 0.031 38.341 38.460 -0.250 0.000 0.983 14 Y HN -0.071 nan 8.280 nan 0.000 0.524 15 M N 1.286 120.672 119.600 -0.357 0.000 2.319 15 M HA -0.067 4.413 4.480 0.000 0.000 0.265 15 M C 0.533 176.522 176.300 -0.517 0.000 1.068 15 M CA 0.949 55.942 55.300 -0.513 0.000 1.118 15 M CB -1.030 31.308 32.600 -0.437 0.000 1.395 15 M HN 0.215 nan 8.290 nan 0.000 0.435 16 K N 0.358 120.447 120.400 -0.518 0.000 2.416 16 K HA 0.350 4.670 4.320 0.000 0.000 0.283 16 K C 0.975 177.379 176.600 -0.326 0.000 1.037 16 K CA 0.682 56.718 56.287 -0.418 0.000 0.995 16 K CB 0.227 32.447 32.500 -0.467 0.000 0.938 16 K HN 0.308 nan 8.250 nan 0.000 0.475 17 G N 3.223 111.878 108.800 -0.241 0.000 2.234 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.235 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.235 17 G C 0.926 175.708 174.900 -0.195 0.000 0.997 17 G CA 0.133 45.119 45.100 -0.190 0.000 0.623 17 G HN 0.670 nan 8.290 nan 0.000 0.514 18 R N -0.228 120.101 120.500 -0.285 0.000 2.362 18 R HA 0.376 4.716 4.340 0.000 0.000 0.227 18 R C 0.648 176.831 176.300 -0.195 0.000 0.905 18 R CA -0.139 55.799 56.100 -0.270 0.000 1.067 18 R CB 0.413 30.416 30.300 -0.495 0.000 1.078 18 R HN 0.436 nan 8.270 nan 0.000 0.516 19 I N 3.112 123.568 120.570 -0.190 0.000 2.363 19 I HA 0.061 4.232 4.170 0.000 0.000 0.292 19 I C -1.409 174.673 176.117 -0.057 0.000 1.075 19 I CA -1.765 59.483 61.300 -0.085 0.000 1.333 19 I CB 1.286 39.267 38.000 -0.031 0.000 1.415 19 I HN -0.167 nan 8.210 nan 0.000 0.502 20 P HA -0.101 nan 4.420 nan 0.000 0.218 20 P C -0.083 177.255 177.300 0.063 0.000 1.149 20 P CA 1.243 64.344 63.100 0.003 0.000 0.817 20 P CB 0.164 31.882 31.700 0.030 0.000 0.785 21 D N -1.159 119.319 120.400 0.130 0.000 2.478 21 D HA 0.050 4.690 4.640 0.000 0.000 0.240 21 D C 0.170 176.606 176.300 0.226 0.000 1.364 21 D CA -0.292 53.806 54.000 0.163 0.000 0.987 21 D CB 0.750 41.650 40.800 0.167 0.000 1.328 21 D HN -0.111 nan 8.370 nan 0.000 0.584 22 E N 1.174 121.463 120.200 0.149 0.000 2.516 22 E HA -0.055 4.295 4.350 0.000 0.000 0.199 22 E C 1.282 177.975 176.600 0.155 0.000 1.069 22 E CA 0.794 57.291 56.400 0.162 0.000 0.876 22 E CB 0.206 29.970 29.700 0.106 0.000 0.843 22 E HN 0.587 nan 8.360 nan 0.000 0.530 23 T N -1.659 112.975 114.554 0.134 0.000 3.057 23 T HA 0.052 4.402 4.350 0.000 0.000 0.254 23 T C 0.842 175.594 174.700 0.087 0.000 1.094 23 T CA -0.068 62.091 62.100 0.098 0.000 1.088 23 T CB 0.292 69.200 68.868 0.067 0.000 0.934 23 T HN -0.179 nan 8.240 nan 0.000 0.497 24 K N 1.744 122.211 120.400 0.113 0.000 2.123 24 K HA 0.496 4.817 4.320 0.000 0.000 0.248 24 K C -0.391 176.160 176.600 -0.080 0.000 0.969 24 K CA -0.481 55.796 56.287 -0.017 0.000 0.882 24 K CB 1.667 34.108 32.500 -0.098 0.000 1.080 24 K HN 0.381 nan 8.250 nan 0.000 0.441 25 E N 1.392 121.473 120.200 -0.198 0.000 2.283 25 E HA 0.205 4.555 4.350 0.000 0.000 0.278 25 E C -0.792 175.552 176.600 -0.426 0.000 1.027 25 E CA -0.320 56.014 56.400 -0.109 0.000 0.843 25 E CB 0.741 30.440 29.700 -0.003 0.000 1.062 25 E HN 0.385 nan 8.360 nan 0.000 0.401 26 H N 0.543 119.636 119.070 0.038 0.000 2.894 26 H HA 0.463 5.019 4.556 0.000 0.000 0.368 26 H C -1.003 174.192 175.328 -0.221 0.000 1.181 26 H CA -0.860 55.062 56.048 -0.209 0.000 1.146 26 H CB 1.175 30.590 29.762 -0.578 0.000 1.839 26 H HN 0.308 nan 8.280 nan 0.000 0.557 27 L N 1.793 122.853 121.223 -0.271 0.000 2.329 27 L HA 0.599 4.940 4.340 0.000 0.000 0.279 27 L C -1.579 174.944 176.870 -0.578 0.000 1.014 27 L CA -0.606 54.010 54.840 -0.373 0.000 0.814 27 L CB 0.556 42.460 42.059 -0.259 0.000 1.257 27 L HN 0.474 nan 8.230 nan 0.000 0.424 28 F N 3.734 123.609 119.950 -0.124 0.000 2.532 28 F HA 0.596 5.123 4.527 0.000 0.000 0.321 28 F C -0.346 175.336 175.800 -0.197 0.000 1.089 28 F CA -0.863 57.087 58.000 -0.083 0.000 0.926 28 F CB 2.112 41.092 39.000 -0.034 0.000 1.168 28 F HN 0.021 nan 8.300 nan 0.000 0.459 29 V N 4.385 124.248 119.914 -0.086 0.000 2.378 29 V HA 0.369 4.490 4.120 0.000 0.000 0.288 29 V C -0.664 175.068 176.094 -0.604 0.000 1.016 29 V CA -0.669 61.394 62.300 -0.395 0.000 0.840 29 V CB 1.391 32.881 31.823 -0.554 0.000 0.994 29 V HN 0.425 nan 8.190 nan 0.000 0.431 30 L N 5.900 126.842 121.223 -0.468 0.000 2.260 30 L HA 0.516 4.856 4.340 0.000 0.000 0.289 30 L C -0.417 176.186 176.870 -0.445 0.000 1.057 30 L CA 0.150 54.744 54.840 -0.410 0.000 0.811 30 L CB 0.428 42.326 42.059 -0.269 0.000 1.184 30 L HN 0.398 nan 8.230 nan 0.000 0.429 31 F N 4.754 124.698 119.950 -0.011 0.000 2.404 31 F HA 0.453 4.981 4.527 0.000 0.000 0.358 31 F C 0.009 175.800 175.800 -0.015 0.000 1.120 31 F CA -0.617 57.377 58.000 -0.009 0.000 1.144 31 F CB 0.628 39.632 39.000 0.006 0.000 1.133 31 F HN 0.147 nan 8.300 nan 0.000 0.495 32 L N 2.721 124.038 121.223 0.155 0.000 2.334 32 L HA 0.496 4.837 4.340 0.000 0.000 0.276 32 L C 0.416 177.363 176.870 0.129 0.000 1.014 32 L CA -0.475 54.419 54.840 0.090 0.000 0.815 32 L CB 1.833 43.924 42.059 0.052 0.000 1.268 32 L HN 0.689 nan 8.230 nan 0.000 0.428 33 S N 0.305 116.055 115.700 0.084 0.000 2.626 33 S HA 0.060 4.530 4.470 0.000 0.000 0.257 33 S C 1.172 175.807 174.600 0.058 0.000 1.288 33 S CA 0.389 58.630 58.200 0.069 0.000 0.980 33 S CB 0.581 63.795 63.200 0.024 0.000 0.975 33 S HN 0.699 nan 8.310 nan 0.000 0.577 34 T N -0.348 114.177 114.554 -0.049 0.000 3.035 34 T HA 0.080 4.430 4.350 0.000 0.000 0.268 34 T C 1.003 175.636 174.700 -0.112 0.000 1.109 34 T CA 0.966 62.923 62.100 -0.239 0.000 1.119 34 T CB -0.570 68.044 68.868 -0.424 0.000 0.900 34 T HN 0.637 nan 8.240 nan 0.000 0.503 35 K N 1.384 121.751 120.400 -0.054 0.000 2.577 35 K HA 0.198 4.518 4.320 0.000 0.000 0.210 35 K C 0.106 176.698 176.600 -0.013 0.000 1.048 35 K CA -0.222 56.046 56.287 -0.032 0.000 1.188 35 K CB 0.267 32.749 32.500 -0.030 0.000 0.910 35 K HN 0.168 nan 8.250 nan 0.000 0.483 36 N N 1.818 120.520 118.700 0.005 0.000 2.735 36 N HA -0.204 4.536 4.740 0.000 0.000 0.248 36 N C -0.557 174.938 175.510 -0.024 0.000 1.083 36 N CA 0.903 53.955 53.050 0.003 0.000 0.703 36 N CB -1.041 37.446 38.487 -0.000 0.000 1.005 36 N HN 0.405 nan 8.380 nan 0.000 0.550 37 Q N 0.310 120.100 119.800 -0.018 0.000 2.257 37 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 37 Q C 0.029 176.004 176.000 -0.041 0.000 0.920 37 Q CA -0.441 55.343 55.803 -0.032 0.000 0.927 37 Q CB 0.801 29.531 28.738 -0.013 0.000 1.229 37 Q HN 0.294 nan 8.270 nan 0.000 0.433 38 I N 6.062 126.571 120.570 -0.101 0.000 2.494 38 I HA -0.085 4.086 4.170 0.000 0.000 0.289 38 I C 0.752 176.860 176.117 -0.016 0.000 1.106 38 I CA 0.207 61.426 61.300 -0.136 0.000 1.369 38 I CB 0.386 38.133 38.000 -0.422 0.000 1.410 38 I HN 0.737 nan 8.210 nan 0.000 0.523 39 L N 5.924 127.184 121.223 0.063 0.000 2.072 39 L HA 0.089 4.429 4.340 0.000 0.000 0.205 39 L C 1.231 178.188 176.870 0.146 0.000 1.079 39 L CA 0.955 55.857 54.840 0.102 0.000 0.752 39 L CB -0.262 41.871 42.059 0.124 0.000 0.906 39 L HN 0.641 nan 8.230 nan 0.000 0.436 40 R N -0.944 119.692 120.500 0.227 0.000 2.829 40 R HA 0.175 4.515 4.340 0.000 0.000 0.283 40 R C -1.851 174.673 176.300 0.374 0.000 1.013 40 R CA -0.682 55.598 56.100 0.299 0.000 0.848 40 R CB 1.106 31.568 30.300 0.270 0.000 1.291 40 R HN 0.160 nan 8.270 nan 0.000 0.496 41 H N 0.206 119.407 119.070 0.218 0.000 2.851 41 H HA 0.412 4.968 4.556 0.000 0.000 0.372 41 H C -1.535 173.899 175.328 0.177 0.000 1.158 41 H CA -0.774 55.319 56.048 0.074 0.000 1.159 41 H CB 1.964 31.781 29.762 0.092 0.000 1.757 41 H HN 0.677 nan 8.280 nan 0.000 0.546 42 E N 1.623 121.873 120.200 0.084 0.000 2.249 42 E HA 0.322 4.672 4.350 0.000 0.000 0.280 42 E C -0.840 175.819 176.600 0.098 0.000 1.016 42 E CA -0.663 55.793 56.400 0.094 0.000 0.830 42 E CB 1.006 30.819 29.700 0.188 0.000 1.081 42 E HN 0.635 nan 8.360 nan 0.000 0.395 43 T N 5.108 119.684 114.554 0.037 0.000 2.786 43 T HA 0.465 4.815 4.350 0.000 0.000 0.283 43 T C -0.219 174.422 174.700 -0.100 0.000 0.992 43 T CA -0.488 61.578 62.100 -0.057 0.000 0.954 43 T CB 0.330 69.225 68.868 0.045 0.000 0.934 43 T HN 0.352 nan 8.240 nan 0.000 0.440 44 I N 2.413 122.868 120.570 -0.192 0.000 2.411 44 I HA 0.251 4.421 4.170 0.000 0.000 0.284 44 I C 0.583 176.642 176.117 -0.098 0.000 1.012 44 I CA -0.704 60.533 61.300 -0.105 0.000 1.119 44 I CB 1.772 39.716 38.000 -0.093 0.000 1.261 44 I HN 0.474 nan 8.210 nan 0.000 0.448 45 T N 7.658 122.186 114.554 -0.043 0.000 2.814 45 T HA 0.520 4.871 4.350 0.000 0.000 0.297 45 T C -0.173 174.460 174.700 -0.112 0.000 0.956 45 T CA -0.117 61.909 62.100 -0.122 0.000 1.123 45 T CB -0.025 68.803 68.868 -0.066 0.000 0.902 45 T HN 0.488 nan 8.240 nan 0.000 0.528 46 I N 1.893 122.379 120.570 -0.140 0.000 2.957 46 I HA 1.025 5.195 4.170 0.000 0.000 0.310 46 I C 0.275 176.356 176.117 -0.059 0.000 1.063 46 I CA -1.058 60.202 61.300 -0.066 0.000 1.033 46 I CB 2.231 40.221 38.000 -0.015 0.000 1.230 46 I HN 0.766 nan 8.210 nan 0.000 0.447 47 G N 1.146 109.928 108.800 -0.030 0.000 2.427 47 G HA2 0.291 4.251 3.960 0.000 0.000 0.306 47 G HA3 0.291 4.251 3.960 0.000 0.000 0.306 47 G C 0.200 175.091 174.900 -0.014 0.000 1.280 47 G CA 0.152 45.236 45.100 -0.027 0.000 0.837 47 G HN 0.826 nan 8.290 nan 0.000 0.482 48 T N -0.968 113.578 114.554 -0.013 0.000 2.962 48 T HA 0.033 4.383 4.350 0.000 0.000 0.270 48 T C 1.843 176.542 174.700 -0.002 0.000 1.088 48 T CA 1.355 63.450 62.100 -0.007 0.000 1.127 48 T CB -0.172 68.690 68.868 -0.009 0.000 0.883 48 T HN 0.251 nan 8.240 nan 0.000 0.493 49 L N 1.722 122.943 121.223 -0.004 0.000 2.667 49 L HA 0.270 4.610 4.340 0.000 0.000 0.232 49 L C 1.947 178.819 176.870 0.003 0.000 1.138 49 L CA 0.423 55.263 54.840 -0.000 0.000 0.921 49 L CB -0.054 42.003 42.059 -0.003 0.000 1.180 49 L HN 0.400 nan 8.230 nan 0.000 0.487 50 T N -4.412 110.145 114.554 0.003 0.000 3.176 50 T HA 0.275 4.625 4.350 0.000 0.000 0.263 50 T C 1.628 176.341 174.700 0.022 0.000 1.021 50 T CA 0.400 62.505 62.100 0.007 0.000 0.905 50 T CB 0.625 69.491 68.868 -0.004 0.000 1.057 50 T HN 0.162 nan 8.240 nan 0.000 0.558 51 A N 2.322 125.159 122.820 0.029 0.000 1.940 51 A HA -0.061 4.259 4.320 0.000 0.000 0.219 51 A C 2.651 180.282 177.584 0.078 0.000 1.176 51 A CA 1.968 54.035 52.037 0.050 0.000 0.631 51 A CB -1.106 17.924 19.000 0.049 0.000 0.814 51 A HN 0.757 nan 8.150 nan 0.000 0.446 52 S N -0.873 114.863 115.700 0.061 0.000 2.453 52 S HA -0.033 4.437 4.470 0.000 0.000 0.231 52 S C 1.630 176.268 174.600 0.063 0.000 1.005 52 S CA 1.274 59.511 58.200 0.061 0.000 0.949 52 S CB -0.411 62.798 63.200 0.016 0.000 0.774 52 S HN 0.245 nan 8.310 nan 0.000 0.510 53 L N 1.492 122.742 121.223 0.045 0.000 2.217 53 L HA 0.305 4.645 4.340 0.000 0.000 0.211 53 L C 1.944 178.838 176.870 0.040 0.000 1.107 53 L CA 1.203 56.062 54.840 0.033 0.000 0.783 53 L CB -0.483 41.583 42.059 0.013 0.000 0.919 53 L HN 0.660 nan 8.230 nan 0.000 0.442 54 I N -4.967 115.634 120.570 0.051 0.000 3.936 54 I HA 0.192 4.362 4.170 0.000 0.000 0.330 54 I C 0.742 176.894 176.117 0.058 0.000 1.509 54 I CA -0.484 60.835 61.300 0.031 0.000 1.126 54 I CB -0.359 37.650 38.000 0.014 0.000 1.115 54 I HN -0.003 nan 8.210 nan 0.000 0.424 55 H N 3.839 122.916 119.070 0.012 0.000 2.848 55 H HA 0.159 4.715 4.556 0.000 0.000 0.341 55 H C -1.660 173.695 175.328 0.046 0.000 1.060 55 H CA -0.896 55.169 56.048 0.029 0.000 1.444 55 H CB 1.486 31.266 29.762 0.031 0.000 1.446 55 H HN 0.007 nan 8.280 nan 0.000 0.583 56 P HA -0.268 nan 4.420 nan 0.000 0.220 56 P C 1.596 179.116 177.300 0.366 0.000 1.155 56 P CA 2.244 65.435 63.100 0.152 0.000 0.880 56 P CB -0.050 31.684 31.700 0.056 0.000 0.790 57 R N 0.004 120.805 120.500 0.500 0.000 2.105 57 R HA -0.176 4.164 4.340 0.000 0.000 0.239 57 R C 1.738 178.169 176.300 0.218 0.000 1.135 57 R CA 1.587 57.885 56.100 0.330 0.000 0.967 57 R CB -0.620 29.812 30.300 0.220 0.000 0.861 57 R HN 0.116 nan 8.270 nan 0.000 0.442 58 E N 0.907 121.221 120.200 0.189 0.000 2.076 58 E HA -0.091 4.259 4.350 0.000 0.000 0.190 58 E C 2.186 178.833 176.600 0.079 0.000 0.979 58 E CA 0.999 57.461 56.400 0.103 0.000 0.807 58 E CB -0.234 29.515 29.700 0.080 0.000 0.761 58 E HN 0.447 nan 8.360 nan 0.000 0.454 59 I N 0.292 120.886 120.570 0.041 0.000 2.179 59 I HA -0.268 3.902 4.170 0.000 0.000 0.242 59 I C 2.092 178.134 176.117 -0.125 0.000 1.088 59 I CA 1.199 62.443 61.300 -0.093 0.000 1.357 59 I CB -0.206 37.641 38.000 -0.255 0.000 1.051 59 I HN -0.021 nan 8.210 nan 0.000 0.409 60 F N 0.810 120.811 119.950 0.086 0.000 2.367 60 F HA -0.080 4.448 4.527 0.001 0.000 0.298 60 F C 2.370 178.197 175.800 0.046 0.000 1.094 60 F CA 1.020 59.063 58.000 0.072 0.000 1.409 60 F CB -0.445 38.583 39.000 0.047 0.000 1.064 60 F HN -0.142 nan 8.300 nan 0.000 0.528 61 K N 0.200 120.711 120.400 0.186 0.000 2.057 61 K HA -0.150 4.171 4.320 0.000 0.000 0.207 61 K C 2.350 178.965 176.600 0.025 0.000 1.049 61 K CA 1.224 57.565 56.287 0.090 0.000 0.931 61 K CB -0.473 32.064 32.500 0.062 0.000 0.714 61 K HN 0.200 nan 8.250 nan 0.000 0.440 62 A N 1.340 124.172 122.820 0.020 0.000 1.917 62 A HA -0.211 4.110 4.320 0.000 0.000 0.219 62 A C 2.338 179.748 177.584 -0.288 0.000 1.182 62 A CA 2.120 54.112 52.037 -0.074 0.000 0.633 62 A CB -0.811 18.242 19.000 0.089 0.000 0.819 62 A HN 0.373 nan 8.150 nan 0.000 0.448 63 A N -0.408 122.371 122.820 -0.069 0.000 1.930 63 A HA -0.016 4.304 4.320 0.000 0.000 0.217 63 A C 2.120 179.661 177.584 -0.072 0.000 1.175 63 A CA 1.429 53.432 52.037 -0.057 0.000 0.627 63 A CB -0.536 18.613 19.000 0.248 0.000 0.815 63 A HN 0.497 nan 8.150 nan 0.000 0.443 64 I N -0.873 119.700 120.570 0.005 0.000 2.252 64 I HA -0.245 3.925 4.170 0.000 0.000 0.245 64 I C 2.727 178.808 176.117 -0.059 0.000 1.102 64 I CA 1.196 62.497 61.300 0.002 0.000 1.385 64 I CB -0.294 37.727 38.000 0.036 0.000 1.064 64 I HN 0.268 nan 8.210 nan 0.000 0.414 65 R N 0.448 120.889 120.500 -0.099 0.000 2.105 65 R HA -0.149 4.191 4.340 0.000 0.000 0.239 65 R C 1.814 178.016 176.300 -0.163 0.000 1.135 65 R CA 1.013 57.043 56.100 -0.117 0.000 0.967 65 R CB -0.201 30.026 30.300 -0.122 0.000 0.861 65 R HN 0.299 nan 8.270 nan 0.000 0.442 66 E N 0.279 120.309 120.200 -0.283 0.000 2.502 66 E HA 0.013 4.363 4.350 0.000 0.000 0.194 66 E C 0.103 176.613 176.600 -0.149 0.000 1.062 66 E CA 0.250 56.464 56.400 -0.310 0.000 0.867 66 E CB 0.244 29.519 29.700 -0.710 0.000 0.888 66 E HN 0.131 nan 8.360 nan 0.000 0.510 67 S N -0.514 115.132 115.700 -0.089 0.000 3.641 67 S HA -0.221 4.249 4.470 0.000 0.000 0.346 67 S C 0.382 174.997 174.600 0.025 0.000 1.074 67 S CA 0.438 58.627 58.200 -0.019 0.000 1.026 67 S CB -1.983 61.210 63.200 -0.012 0.000 0.908 67 S HN 0.480 nan 8.310 nan 0.000 0.479 68 A N -0.087 122.752 122.820 0.032 0.000 2.440 68 A HA 0.537 4.857 4.320 0.000 0.000 0.251 68 A C 0.894 178.573 177.584 0.159 0.000 1.089 68 A CA 0.593 52.707 52.037 0.129 0.000 0.779 68 A CB 0.178 19.313 19.000 0.225 0.000 1.022 68 A HN 0.670 nan 8.150 nan 0.000 0.492 69 H N 1.637 120.755 119.070 0.081 0.000 2.384 69 H HA 0.143 4.699 4.556 0.000 0.000 0.300 69 H C 0.864 176.247 175.328 0.092 0.000 1.057 69 H CA 1.672 57.762 56.048 0.069 0.000 1.370 69 H CB 0.213 30.003 29.762 0.046 0.000 1.417 69 H HN 0.764 nan 8.280 nan 0.000 0.527 70 S N -0.391 115.343 115.700 0.057 0.000 2.671 70 S HA 0.498 4.969 4.470 0.000 0.000 0.277 70 S C -0.721 173.934 174.600 0.093 0.000 1.165 70 S CA -0.501 57.716 58.200 0.028 0.000 0.822 70 S CB 1.724 64.929 63.200 0.008 0.000 1.150 70 S HN 0.410 nan 8.310 nan 0.000 0.479 71 I N -1.459 119.146 120.570 0.059 0.000 2.785 71 I HA 0.722 4.892 4.170 0.000 0.000 0.302 71 I C -1.475 174.603 176.117 -0.065 0.000 1.069 71 I CA -1.475 59.809 61.300 -0.026 0.000 1.045 71 I CB 1.764 39.703 38.000 -0.102 0.000 1.236 71 I HN 0.656 nan 8.210 nan 0.000 0.429 72 I N 4.839 125.336 120.570 -0.121 0.000 2.406 72 I HA 0.353 4.524 4.170 0.000 0.000 0.290 72 I C -0.702 175.329 176.117 -0.143 0.000 0.999 72 I CA -0.782 60.459 61.300 -0.098 0.000 1.124 72 I CB 2.020 39.976 38.000 -0.074 0.000 1.289 72 I HN 0.467 nan 8.210 nan 0.000 0.441 73 L N 7.945 129.086 121.223 -0.137 0.000 2.326 73 L HA 0.500 4.841 4.340 0.000 0.000 0.278 73 L C -0.566 176.329 176.870 0.042 0.000 1.092 73 L CA 0.071 54.794 54.840 -0.195 0.000 0.810 73 L CB 1.250 43.015 42.059 -0.489 0.000 1.153 73 L HN 0.307 nan 8.230 nan 0.000 0.439 74 V N 4.028 123.970 119.914 0.046 0.000 2.709 74 V HA 0.417 4.537 4.120 0.000 0.000 0.308 74 V C -1.044 175.160 176.094 0.185 0.000 1.062 74 V CA -0.731 61.695 62.300 0.209 0.000 0.901 74 V CB 1.821 33.738 31.823 0.156 0.000 1.003 74 V HN 0.728 nan 8.190 nan 0.000 0.425 75 H N 3.526 122.833 119.070 0.395 0.000 2.489 75 H HA 0.440 4.996 4.556 0.000 0.000 0.343 75 H C -0.019 175.481 175.328 0.287 0.000 1.086 75 H CA -0.630 55.631 56.048 0.355 0.000 1.198 75 H CB 1.400 31.355 29.762 0.321 0.000 1.490 75 H HN 0.753 nan 8.280 nan 0.000 0.504 76 N N 2.854 121.865 118.700 0.518 0.000 2.499 76 N HA 0.049 4.789 4.740 0.000 0.000 0.281 76 N C -0.871 174.904 175.510 0.441 0.000 1.098 76 N CA -0.407 52.882 53.050 0.400 0.000 0.979 76 N CB 1.062 39.810 38.487 0.435 0.000 1.121 76 N HN 0.726 nan 8.380 nan 0.000 0.466 77 H N 1.645 120.838 119.070 0.205 0.000 2.623 77 H HA 0.214 4.770 4.556 0.000 0.000 0.299 77 H C -1.505 173.894 175.328 0.118 0.000 1.052 77 H CA -1.936 54.190 56.048 0.131 0.000 1.231 77 H CB 1.781 31.593 29.762 0.084 0.000 1.389 77 H HN 0.503 nan 8.280 nan 0.000 0.469 78 P HA -0.207 nan 4.420 nan 0.000 0.223 78 P C 1.665 179.029 177.300 0.108 0.000 1.144 78 P CA 1.112 64.299 63.100 0.145 0.000 0.783 78 P CB 0.278 32.041 31.700 0.105 0.000 0.771 79 S N -1.798 113.959 115.700 0.095 0.000 2.423 79 S HA 0.024 4.495 4.470 0.000 0.000 0.231 79 S C 1.915 176.562 174.600 0.078 0.000 1.014 79 S CA 1.382 59.619 58.200 0.061 0.000 0.965 79 S CB -1.195 62.019 63.200 0.024 0.000 0.785 79 S HN 0.304 nan 8.310 nan 0.000 0.495 80 G N 0.842 109.713 108.800 0.119 0.000 2.308 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.221 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.221 80 G C -0.153 174.814 174.900 0.111 0.000 1.032 80 G CA 0.116 45.281 45.100 0.109 0.000 0.623 80 G HN 0.729 nan 8.290 nan 0.000 0.506 81 D N 0.638 121.106 120.400 0.112 0.000 2.382 81 D HA 0.445 5.085 4.640 0.000 0.000 0.245 81 D C 1.668 178.070 176.300 0.170 0.000 1.120 81 D CA 0.645 54.704 54.000 0.098 0.000 0.890 81 D CB 1.488 42.321 40.800 0.055 0.000 1.201 81 D HN 0.793 nan 8.370 nan 0.000 0.433 82 V N 0.263 120.208 119.914 0.052 0.000 3.578 82 V HA 0.256 4.377 4.120 0.000 0.000 0.290 82 V C 0.265 176.249 176.094 -0.185 0.000 1.376 82 V CA -0.355 61.925 62.300 -0.033 0.000 1.083 82 V CB -0.160 31.672 31.823 0.016 0.000 0.911 82 V HN 0.374 nan 8.190 nan 0.000 0.433 83 Q N 3.058 122.746 119.800 -0.185 0.000 2.332 83 Q HA 0.353 4.693 4.340 0.000 0.000 0.263 83 Q C -2.486 173.302 176.000 -0.354 0.000 0.979 83 Q CA -1.736 53.804 55.803 -0.438 0.000 0.885 83 Q CB 0.813 29.393 28.738 -0.264 0.000 1.218 83 Q HN 0.359 nan 8.270 nan 0.000 0.405 84 P HA 0.042 nan 4.420 nan 0.000 0.281 84 P C -0.467 176.739 177.300 -0.157 0.000 1.252 84 P CA -0.246 62.678 63.100 -0.294 0.000 0.778 84 P CB 0.757 32.190 31.700 -0.445 0.000 0.895 85 S N 2.631 118.296 115.700 -0.057 0.000 2.579 85 S HA 0.077 4.547 4.470 0.000 0.000 0.275 85 S C 1.233 175.822 174.600 -0.020 0.000 1.345 85 S CA -0.393 57.771 58.200 -0.060 0.000 1.031 85 S CB 0.073 63.229 63.200 -0.074 0.000 0.892 85 S HN 0.319 nan 8.310 nan 0.000 0.529 86 N N 1.462 120.149 118.700 -0.021 0.000 2.364 86 N HA -0.080 4.660 4.740 0.000 0.000 0.183 86 N C 1.887 177.415 175.510 0.030 0.000 1.022 86 N CA 1.280 54.335 53.050 0.009 0.000 0.883 86 N CB -1.073 37.413 38.487 -0.001 0.000 0.965 86 N HN 0.804 nan 8.380 nan 0.000 0.438 87 A N 1.500 124.327 122.820 0.012 0.000 1.851 87 A HA -0.177 4.144 4.320 0.000 0.000 0.216 87 A C 1.815 179.428 177.584 0.049 0.000 1.195 87 A CA 1.728 53.774 52.037 0.015 0.000 0.622 87 A CB -0.602 18.389 19.000 -0.016 0.000 0.831 87 A HN 0.152 nan 8.150 nan 0.000 0.444 88 D N -0.057 120.379 120.400 0.059 0.000 2.149 88 D HA -0.180 4.461 4.640 0.000 0.000 0.194 88 D C 1.908 178.383 176.300 0.293 0.000 1.001 88 D CA 1.811 55.910 54.000 0.165 0.000 0.849 88 D CB -0.324 40.599 40.800 0.205 0.000 0.939 88 D HN 0.582 nan 8.370 nan 0.000 0.449 89 K N 0.386 120.956 120.400 0.283 0.000 2.097 89 K HA -0.087 4.234 4.320 0.000 0.000 0.205 89 K C 2.325 179.043 176.600 0.196 0.000 1.050 89 K CA 0.677 57.165 56.287 0.335 0.000 0.938 89 K CB -0.082 32.554 32.500 0.226 0.000 0.718 89 K HN 0.165 nan 8.250 nan 0.000 0.442 90 Q N 0.516 120.388 119.800 0.120 0.000 2.045 90 Q HA -0.189 4.152 4.340 0.000 0.000 0.206 90 Q C 2.326 178.363 176.000 0.062 0.000 0.991 90 Q CA 2.281 58.129 55.803 0.075 0.000 0.851 90 Q CB -0.406 28.360 28.738 0.047 0.000 0.911 90 Q HN 0.361 nan 8.270 nan 0.000 0.418 91 V N -2.364 117.586 119.914 0.060 0.000 2.515 91 V HA -0.183 3.937 4.120 0.000 0.000 0.250 91 V C 1.947 178.037 176.094 -0.006 0.000 1.058 91 V CA 2.018 64.332 62.300 0.023 0.000 1.064 91 V CB -1.128 30.716 31.823 0.035 0.000 0.675 91 V HN 0.248 nan 8.190 nan 0.000 0.461 92 T N 2.060 116.620 114.554 0.011 0.000 2.674 92 T HA -0.181 4.169 4.350 0.000 0.000 0.265 92 T C 2.211 176.922 174.700 0.020 0.000 1.039 92 T CA 2.510 64.585 62.100 -0.041 0.000 1.150 92 T CB -0.579 68.262 68.868 -0.045 0.000 0.864 92 T HN 0.890 nan 8.240 nan 0.000 0.427 93 S N 1.901 117.641 115.700 0.067 0.000 2.356 93 S HA -0.077 4.393 4.470 0.000 0.000 0.223 93 S C 2.103 176.727 174.600 0.040 0.000 1.032 93 S CA 0.835 59.074 58.200 0.066 0.000 1.005 93 S CB -0.739 62.507 63.200 0.076 0.000 0.867 93 S HN 0.345 nan 8.310 nan 0.000 0.449 94 I N 1.226 121.811 120.570 0.024 0.000 2.163 94 I HA -0.106 4.064 4.170 0.000 0.000 0.243 94 I C 2.533 178.663 176.117 0.023 0.000 1.085 94 I CA 1.146 62.449 61.300 0.004 0.000 1.347 94 I CB -1.046 36.938 38.000 -0.028 0.000 1.044 94 I HN 0.324 nan 8.210 nan 0.000 0.408 95 L N 1.107 122.351 121.223 0.035 0.000 2.093 95 L HA -0.182 4.158 4.340 0.000 0.000 0.208 95 L C 2.585 179.562 176.870 0.178 0.000 1.085 95 L CA 1.786 56.699 54.840 0.122 0.000 0.755 95 L CB -0.712 41.357 42.059 0.016 0.000 0.904 95 L HN 0.132 nan 8.230 nan 0.000 0.435 96 K N -0.601 119.852 120.400 0.089 0.000 2.063 96 K HA -0.230 4.091 4.320 0.000 0.000 0.208 96 K C 2.171 178.793 176.600 0.037 0.000 1.048 96 K CA 1.592 57.926 56.287 0.079 0.000 0.928 96 K CB -0.048 32.489 32.500 0.061 0.000 0.713 96 K HN 0.240 nan 8.250 nan 0.000 0.442 97 K N 0.036 120.448 120.400 0.020 0.000 2.002 97 K HA -0.113 4.207 4.320 0.000 0.000 0.209 97 K C 2.209 178.769 176.600 -0.067 0.000 1.048 97 K CA 1.238 57.516 56.287 -0.014 0.000 0.930 97 K CB -0.249 32.249 32.500 -0.004 0.000 0.714 97 K HN 0.250 nan 8.250 nan 0.000 0.438 98 A N 1.177 123.957 122.820 -0.067 0.000 1.903 98 A HA -0.192 4.129 4.320 0.000 0.000 0.219 98 A C 2.381 179.661 177.584 -0.507 0.000 1.191 98 A CA 2.281 54.208 52.037 -0.184 0.000 0.638 98 A CB -1.434 17.544 19.000 -0.036 0.000 0.823 98 A HN 0.494 nan 8.150 nan 0.000 0.451 99 G N -0.429 108.054 108.800 -0.528 0.000 2.440 99 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 99 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 99 G C 1.166 175.883 174.900 -0.305 0.000 1.154 99 G CA 1.251 45.993 45.100 -0.598 0.000 0.767 99 G HN 0.504 nan 8.290 nan 0.000 0.552 100 D N 0.348 120.649 120.400 -0.164 0.000 2.097 100 D HA -0.073 4.567 4.640 0.000 0.000 0.197 100 D C 2.528 178.753 176.300 -0.125 0.000 0.984 100 D CA 0.388 54.322 54.000 -0.108 0.000 0.826 100 D CB -0.389 40.376 40.800 -0.058 0.000 0.973 100 D HN 0.114 nan 8.370 nan 0.000 0.460 101 L N 0.508 121.646 121.223 -0.142 0.000 2.034 101 L HA -0.181 4.159 4.340 0.000 0.000 0.217 101 L C 2.289 179.072 176.870 -0.146 0.000 1.077 101 L CA 1.468 56.232 54.840 -0.128 0.000 0.769 101 L CB -0.550 41.433 42.059 -0.127 0.000 0.890 101 L HN 0.087 nan 8.230 nan 0.000 0.435 102 L N -1.710 119.374 121.223 -0.232 0.000 2.567 102 L HA 0.043 4.384 4.340 0.000 0.000 0.225 102 L C 0.692 177.472 176.870 -0.151 0.000 1.119 102 L CA -0.020 54.696 54.840 -0.208 0.000 0.871 102 L CB -0.113 41.747 42.059 -0.331 0.000 1.036 102 L HN 0.342 nan 8.230 nan 0.000 0.459 103 Q N 0.344 120.058 119.800 -0.144 0.000 2.457 103 Q HA -0.198 4.142 4.340 0.000 0.000 0.283 103 Q C -0.427 175.503 176.000 -0.117 0.000 1.234 103 Q CA 0.647 56.387 55.803 -0.104 0.000 0.877 103 Q CB -1.632 27.070 28.738 -0.061 0.000 1.250 103 Q HN 0.481 nan 8.270 nan 0.000 0.481 104 I N 0.727 121.218 120.570 -0.131 0.000 2.390 104 I HA 0.201 4.372 4.170 0.000 0.000 0.283 104 I C 0.399 176.533 176.117 0.027 0.000 1.016 104 I CA -0.443 60.828 61.300 -0.049 0.000 1.151 104 I CB 1.359 39.430 38.000 0.118 0.000 1.293 104 I HN 0.108 nan 8.210 nan 0.000 0.458 105 E N 5.411 125.590 120.200 -0.035 0.000 2.360 105 E HA 0.160 4.511 4.350 0.000 0.000 0.269 105 E C -0.740 175.915 176.600 0.093 0.000 1.022 105 E CA -0.777 55.632 56.400 0.015 0.000 0.887 105 E CB 1.176 30.861 29.700 -0.026 0.000 0.990 105 E HN 0.416 nan 8.360 nan 0.000 0.426 106 L N 6.444 127.740 121.223 0.123 0.000 2.363 106 L HA 0.090 4.431 4.340 0.000 0.000 0.286 106 L C 0.474 177.376 176.870 0.054 0.000 1.106 106 L CA 0.450 55.342 54.840 0.086 0.000 0.859 106 L CB 0.261 42.371 42.059 0.086 0.000 1.223 106 L HN 0.818 nan 8.230 nan 0.000 0.446 107 L N 2.792 124.039 121.223 0.040 0.000 2.217 107 L HA 0.106 4.446 4.340 0.000 0.000 0.211 107 L C 0.079 176.985 176.870 0.059 0.000 1.107 107 L CA 0.769 55.636 54.840 0.045 0.000 0.783 107 L CB -0.027 42.054 42.059 0.036 0.000 0.919 107 L HN 0.714 nan 8.230 nan 0.000 0.442 108 D N -2.577 117.857 120.400 0.057 0.000 2.720 108 D HA 0.122 4.762 4.640 0.000 0.000 0.239 108 D C -1.515 174.849 176.300 0.105 0.000 1.218 108 D CA -0.498 53.563 54.000 0.102 0.000 0.748 108 D CB 1.059 41.923 40.800 0.107 0.000 1.387 108 D HN -0.014 nan 8.370 nan 0.000 0.438 109 H N 1.729 120.785 119.070 -0.023 0.000 2.551 109 H HA 0.615 5.171 4.556 0.000 0.000 0.321 109 H C -1.094 174.332 175.328 0.163 0.000 1.028 109 H CA -0.735 55.241 56.048 -0.120 0.000 1.215 109 H CB 1.095 30.458 29.762 -0.665 0.000 1.414 109 H HN 0.026 nan 8.280 nan 0.000 0.480 110 V N 7.816 127.930 119.914 0.332 0.000 2.409 110 V HA 0.228 4.348 4.120 0.000 0.000 0.291 110 V C 0.150 176.390 176.094 0.244 0.000 1.020 110 V CA -0.635 61.838 62.300 0.287 0.000 0.848 110 V CB 1.295 33.253 31.823 0.224 0.000 0.990 110 V HN 0.657 nan 8.190 nan 0.000 0.430 111 I N 5.867 126.573 120.570 0.228 0.000 2.331 111 I HA 0.455 4.625 4.170 0.000 0.000 0.292 111 I C -0.026 176.193 176.117 0.169 0.000 0.998 111 I CA -0.567 60.790 61.300 0.094 0.000 1.267 111 I CB 1.629 39.553 38.000 -0.127 0.000 1.386 111 I HN 0.525 nan 8.210 nan 0.000 0.476 112 V N 3.061 123.076 119.914 0.168 0.000 2.581 112 V HA 1.059 5.179 4.120 0.000 0.000 0.303 112 V C 0.071 176.296 176.094 0.218 0.000 1.041 112 V CA -0.126 62.346 62.300 0.286 0.000 0.907 112 V CB 1.085 33.085 31.823 0.295 0.000 0.994 112 V HN 0.898 nan 8.190 nan 0.000 0.442 113 G N 2.572 111.536 108.800 0.273 0.000 2.793 113 G HA2 0.278 4.238 3.960 0.000 0.000 0.248 113 G HA3 0.278 4.238 3.960 0.000 0.000 0.248 113 G C -0.974 174.072 174.900 0.244 0.000 1.198 113 G CA -1.052 44.179 45.100 0.218 0.000 0.865 113 G HN 0.685 nan 8.290 nan 0.000 0.534 114 N N 2.068 120.867 118.700 0.164 0.000 2.380 114 N HA 0.125 4.865 4.740 0.000 0.000 0.292 114 N C 0.129 175.729 175.510 0.150 0.000 1.302 114 N CA 0.365 53.502 53.050 0.146 0.000 1.007 114 N CB -0.269 38.273 38.487 0.092 0.000 1.408 114 N HN 0.446 nan 8.380 nan 0.000 0.487 115 N N 0.565 119.429 118.700 0.274 0.000 2.710 115 N HA -0.253 4.487 4.740 0.000 0.000 0.249 115 N C -0.927 174.579 175.510 -0.006 0.000 1.059 115 N CA 1.112 54.335 53.050 0.289 0.000 0.720 115 N CB -0.850 37.748 38.487 0.185 0.000 0.983 115 N HN 0.650 nan 8.380 nan 0.000 0.544 116 D N -1.144 119.195 120.400 -0.101 0.000 2.653 116 D HA 0.664 5.304 4.640 0.000 0.000 0.258 116 D C -1.405 174.821 176.300 -0.124 0.000 1.252 116 D CA -0.479 53.311 54.000 -0.351 0.000 0.777 116 D CB 0.890 41.527 40.800 -0.271 0.000 1.339 116 D HN 0.169 nan 8.370 nan 0.000 0.422 117 W N 1.223 122.366 121.300 -0.263 0.000 3.118 117 W HA 0.724 5.384 4.660 0.000 0.000 0.328 117 W C -2.101 174.439 176.519 0.035 0.000 1.239 117 W CA -1.393 55.906 57.345 -0.077 0.000 1.176 117 W CB 0.701 30.108 29.460 -0.087 0.000 1.433 117 W HN 0.294 nan 8.180 nan 0.000 0.562 118 F N 2.722 122.714 119.950 0.069 0.000 2.518 118 F HA 0.619 5.146 4.527 0.000 0.000 0.323 118 F C -0.552 175.357 175.800 0.182 0.000 1.129 118 F CA -0.790 57.202 58.000 -0.013 0.000 0.920 118 F CB 1.897 40.798 39.000 -0.165 0.000 1.160 118 F HN 0.465 nan 8.300 nan 0.000 0.440 119 S N 5.899 121.528 115.700 -0.118 0.000 2.422 119 S HA 0.296 4.766 4.470 0.000 0.000 0.308 119 S C 0.844 175.418 174.600 -0.043 0.000 1.097 119 S CA -0.477 57.782 58.200 0.098 0.000 1.099 119 S CB 0.203 63.501 63.200 0.162 0.000 0.976 119 S HN 0.655 nan 8.310 nan 0.000 0.471 120 F N 3.765 123.754 119.950 0.064 0.000 2.161 120 F HA -0.035 4.492 4.527 0.000 0.000 0.300 120 F C 2.534 178.395 175.800 0.102 0.000 1.089 120 F CA 1.391 59.487 58.000 0.160 0.000 1.282 120 F CB -0.243 38.900 39.000 0.238 0.000 1.010 120 F HN 0.599 nan 8.300 nan 0.000 0.485 121 R N 0.769 121.428 120.500 0.265 0.000 2.073 121 R HA -0.175 4.165 4.340 0.000 0.000 0.234 121 R C 0.911 177.258 176.300 0.078 0.000 1.134 121 R CA 2.072 58.267 56.100 0.159 0.000 0.952 121 R CB -0.534 29.841 30.300 0.125 0.000 0.850 121 R HN 0.419 nan 8.270 nan 0.000 0.433 122 D N -1.950 118.466 120.400 0.027 0.000 2.358 122 D HA -0.015 4.625 4.640 0.000 0.000 0.224 122 D C 0.573 176.734 176.300 -0.231 0.000 1.123 122 D CA 0.180 54.136 54.000 -0.073 0.000 0.833 122 D CB 0.108 40.861 40.800 -0.079 0.000 0.946 122 D HN 0.313 nan 8.370 nan 0.000 0.505 123 H N 0.272 119.229 119.070 -0.188 0.000 2.594 123 H HA 0.404 4.960 4.556 0.000 0.000 0.279 123 H C 1.036 176.331 175.328 -0.055 0.000 1.042 123 H CA 0.289 56.233 56.048 -0.174 0.000 1.177 123 H CB 0.824 30.398 29.762 -0.313 0.000 1.524 123 H HN 0.272 nan 8.280 nan 0.000 0.537 124 A N 1.198 124.060 122.820 0.070 0.000 2.826 124 A HA -0.208 4.112 4.320 0.000 0.000 0.274 124 A C 1.375 179.029 177.584 0.117 0.000 1.443 124 A CA 0.728 52.812 52.037 0.079 0.000 0.833 124 A CB -2.412 16.615 19.000 0.045 0.000 1.023 124 A HN 0.448 nan 8.150 nan 0.000 0.600 125 L N -1.895 119.424 121.223 0.160 0.000 2.558 125 L HA 0.182 4.523 4.340 0.000 0.000 0.225 125 L C 1.302 178.371 176.870 0.331 0.000 1.128 125 L CA 0.165 55.127 54.840 0.204 0.000 0.868 125 L CB -0.172 41.940 42.059 0.088 0.000 1.006 125 L HN 0.616 nan 8.230 nan 0.000 0.454 126 L N 0.000 121.395 121.223 0.287 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.989 54.840 0.248 0.000 0.813 126 L CB 0.000 42.185 42.059 0.210 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502