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_A 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.965 120.672 118.700 0.011 0.000 2.482 2 N HA 0.175 4.915 4.740 0.000 0.000 0.220 2 N C 0.530 176.045 175.510 0.008 0.000 1.255 2 N CA 0.021 53.076 53.050 0.008 0.000 0.850 2 N CB 0.261 38.755 38.487 0.010 0.000 1.127 2 N HN 0.612 nan 8.380 nan 0.000 0.475 3 L N -0.215 121.008 121.223 0.000 0.000 2.592 3 L HA 0.106 4.446 4.340 0.000 0.000 0.227 3 L C 0.780 177.607 176.870 -0.072 0.000 1.127 3 L CA 0.526 55.346 54.840 -0.033 0.000 0.884 3 L CB -0.496 41.558 42.059 -0.009 0.000 1.065 3 L HN 0.221 nan 8.230 nan 0.000 0.457 4 K N 1.008 121.380 120.400 -0.048 0.000 2.248 4 K HA 0.283 4.603 4.320 0.000 0.000 0.281 4 K C -0.655 175.910 176.600 -0.057 0.000 1.054 4 K CA -0.254 56.004 56.287 -0.049 0.000 0.903 4 K CB 1.426 33.908 32.500 -0.029 0.000 1.077 4 K HN -0.203 nan 8.250 nan 0.000 0.474 5 V N 6.507 126.380 119.914 -0.069 0.000 2.372 5 V HA 0.083 4.203 4.120 0.000 0.000 0.261 5 V C 0.557 176.624 176.094 -0.045 0.000 1.055 5 V CA -0.091 62.166 62.300 -0.072 0.000 0.930 5 V CB 0.870 32.640 31.823 -0.088 0.000 1.031 5 V HN 0.863 nan 8.190 nan 0.000 0.479 6 K N 3.181 123.556 120.400 -0.042 0.000 2.244 6 K HA 0.375 4.695 4.320 0.000 0.000 0.200 6 K C 0.949 177.532 176.600 -0.027 0.000 1.052 6 K CA 0.708 56.980 56.287 -0.025 0.000 0.980 6 K CB 0.479 32.969 32.500 -0.017 0.000 0.838 6 K HN 0.783 nan 8.250 nan 0.000 0.481 7 G N -1.093 107.676 108.800 -0.053 0.000 2.788 7 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 7 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 7 G C -0.031 174.780 174.900 -0.149 0.000 1.392 7 G CA -0.209 44.852 45.100 -0.065 0.000 0.810 7 G HN -0.011 nan 8.290 nan 0.000 0.508 8 A N -0.425 122.270 122.820 -0.208 0.000 2.019 8 A HA -0.030 4.291 4.320 0.000 0.000 0.219 8 A C 2.184 179.297 177.584 -0.785 0.000 1.164 8 A CA 2.026 53.823 52.037 -0.401 0.000 0.644 8 A CB -0.411 18.391 19.000 -0.330 0.000 0.805 8 A HN 0.610 nan 8.150 nan 0.000 0.449 9 R N -0.175 119.813 120.500 -0.854 0.000 2.120 9 R HA -0.160 4.180 4.340 0.000 0.000 0.234 9 R C 1.152 177.271 176.300 -0.302 0.000 1.123 9 R CA 1.750 57.404 56.100 -0.744 0.000 0.975 9 R CB -0.280 29.871 30.300 -0.249 0.000 0.866 9 R HN 0.489 nan 8.270 nan 0.000 0.446 10 D N -0.212 120.063 120.400 -0.208 0.000 2.144 10 D HA -0.117 4.524 4.640 0.000 0.000 0.200 10 D C 1.924 178.163 176.300 -0.102 0.000 0.978 10 D CA 1.064 54.997 54.000 -0.112 0.000 0.833 10 D CB -0.013 40.731 40.800 -0.094 0.000 0.961 10 D HN 0.119 nan 8.370 nan 0.000 0.470 11 V N 1.297 121.123 119.914 -0.147 0.000 2.295 11 V HA -0.239 3.881 4.120 0.000 0.000 0.246 11 V C 2.225 178.284 176.094 -0.058 0.000 1.049 11 V CA 1.282 63.523 62.300 -0.099 0.000 1.024 11 V CB -0.657 31.104 31.823 -0.103 0.000 0.648 11 V HN 0.069 nan 8.190 nan 0.000 0.447 12 F N 1.522 121.296 119.950 -0.293 0.000 2.091 12 F HA -0.199 4.328 4.527 0.000 0.000 0.299 12 F C 2.470 178.188 175.800 -0.138 0.000 1.103 12 F CA 2.071 59.927 58.000 -0.240 0.000 1.228 12 F CB -0.258 38.448 39.000 -0.491 0.000 0.984 12 F HN 0.194 nan 8.300 nan 0.000 0.477 13 E N -0.831 119.228 120.200 -0.236 0.000 2.072 13 E HA -0.241 4.109 4.350 0.000 0.000 0.190 13 E C 2.136 178.604 176.600 -0.220 0.000 0.982 13 E CA 1.313 57.550 56.400 -0.272 0.000 0.803 13 E CB -1.142 28.501 29.700 -0.095 0.000 0.755 13 E HN 0.606 nan 8.360 nan 0.000 0.453 14 Y N 1.366 121.518 120.300 -0.247 0.000 2.165 14 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 14 Y C 2.169 177.869 175.900 -0.332 0.000 1.155 14 Y CA 1.541 59.492 58.100 -0.249 0.000 1.164 14 Y CB -0.041 38.285 38.460 -0.224 0.000 0.978 14 Y HN -0.079 nan 8.280 nan 0.000 0.513 15 M N 0.830 120.223 119.600 -0.346 0.000 2.557 15 M HA -0.055 4.425 4.480 0.000 0.000 0.259 15 M C 0.301 176.315 176.300 -0.477 0.000 1.086 15 M CA 0.774 55.773 55.300 -0.502 0.000 1.096 15 M CB -0.919 31.450 32.600 -0.386 0.000 1.424 15 M HN 0.061 nan 8.290 nan 0.000 0.488 16 K N 0.654 120.786 120.400 -0.447 0.000 2.447 16 K HA 0.182 4.502 4.320 0.000 0.000 0.281 16 K C 1.174 177.586 176.600 -0.312 0.000 1.031 16 K CA 0.662 56.723 56.287 -0.376 0.000 1.019 16 K CB -0.011 32.262 32.500 -0.379 0.000 0.918 16 K HN 0.481 nan 8.250 nan 0.000 0.476 17 G N 2.931 111.589 108.800 -0.236 0.000 2.184 17 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 17 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 17 G C 0.729 175.503 174.900 -0.210 0.000 0.975 17 G CA 0.319 45.307 45.100 -0.187 0.000 0.642 17 G HN 0.703 nan 8.290 nan 0.000 0.536 18 R N -0.518 119.801 120.500 -0.300 0.000 2.362 18 R HA 0.268 4.608 4.340 0.000 0.000 0.227 18 R C 0.564 176.696 176.300 -0.279 0.000 0.905 18 R CA -0.175 55.730 56.100 -0.325 0.000 1.067 18 R CB 0.463 30.429 30.300 -0.556 0.000 1.078 18 R HN 0.349 nan 8.270 nan 0.000 0.516 19 I N 2.684 123.124 120.570 -0.217 0.000 2.379 19 I HA 0.121 4.292 4.170 0.000 0.000 0.290 19 I C -1.492 174.577 176.117 -0.081 0.000 1.063 19 I CA -2.515 58.722 61.300 -0.103 0.000 1.351 19 I CB 0.637 38.641 38.000 0.007 0.000 1.410 19 I HN -0.226 nan 8.210 nan 0.000 0.505 20 P HA -0.110 nan 4.420 nan 0.000 0.215 20 P C 0.106 177.439 177.300 0.056 0.000 1.153 20 P CA 1.401 64.480 63.100 -0.034 0.000 0.853 20 P CB 0.320 32.003 31.700 -0.028 0.000 0.788 21 D N -1.497 118.999 120.400 0.160 0.000 2.616 21 D HA 0.041 4.681 4.640 0.000 0.000 0.238 21 D C 0.394 176.841 176.300 0.245 0.000 1.354 21 D CA -0.259 53.859 54.000 0.197 0.000 0.970 21 D CB 0.983 41.906 40.800 0.205 0.000 1.369 21 D HN -0.039 nan 8.370 nan 0.000 0.585 22 E N 1.158 121.452 120.200 0.156 0.000 2.418 22 E HA -0.080 4.270 4.350 0.000 0.000 0.197 22 E C 1.484 178.173 176.600 0.149 0.000 1.026 22 E CA 0.855 57.352 56.400 0.163 0.000 0.862 22 E CB 0.177 29.944 29.700 0.110 0.000 0.799 22 E HN 0.597 nan 8.360 nan 0.000 0.518 23 T N -0.797 113.828 114.554 0.118 0.000 3.055 23 T HA -0.013 4.337 4.350 0.000 0.000 0.265 23 T C 0.923 175.665 174.700 0.071 0.000 1.111 23 T CA 0.242 62.392 62.100 0.084 0.000 1.118 23 T CB 0.143 69.045 68.868 0.058 0.000 0.909 23 T HN -0.171 nan 8.240 nan 0.000 0.501 24 K N 2.047 122.498 120.400 0.084 0.000 2.110 24 K HA 0.411 4.731 4.320 0.000 0.000 0.263 24 K C -0.213 176.360 176.600 -0.046 0.000 0.975 24 K CA -0.357 55.908 56.287 -0.037 0.000 0.895 24 K CB 1.504 33.910 32.500 -0.156 0.000 1.060 24 K HN 0.453 nan 8.250 nan 0.000 0.448 25 E N 2.088 122.225 120.200 -0.105 0.000 2.338 25 E HA 0.123 4.473 4.350 0.000 0.000 0.272 25 E C -0.444 176.009 176.600 -0.246 0.000 1.029 25 E CA -0.034 56.356 56.400 -0.016 0.000 0.872 25 E CB 0.639 30.368 29.700 0.048 0.000 1.015 25 E HN 0.324 nan 8.360 nan 0.000 0.417 26 H N 1.722 120.813 119.070 0.036 0.000 2.806 26 H HA 0.311 4.867 4.556 0.000 0.000 0.367 26 H C -1.181 173.913 175.328 -0.390 0.000 1.136 26 H CA -0.817 55.077 56.048 -0.257 0.000 1.178 26 H CB 1.772 31.281 29.762 -0.422 0.000 1.718 26 H HN 0.255 nan 8.280 nan 0.000 0.540 27 L N 3.021 123.948 121.223 -0.493 0.000 2.322 27 L HA 0.504 4.845 4.340 0.000 0.000 0.281 27 L C -1.560 174.910 176.870 -0.666 0.000 1.014 27 L CA -0.328 54.143 54.840 -0.614 0.000 0.815 27 L CB 0.621 42.355 42.059 -0.541 0.000 1.247 27 L HN 0.367 nan 8.230 nan 0.000 0.421 28 F N 3.794 123.635 119.950 -0.182 0.000 2.577 28 F HA 0.695 5.222 4.527 0.001 0.000 0.318 28 F C -0.353 175.319 175.800 -0.213 0.000 1.065 28 F CA -0.978 56.950 58.000 -0.121 0.000 0.929 28 F CB 2.149 41.123 39.000 -0.044 0.000 1.237 28 F HN 0.217 nan 8.300 nan 0.000 0.468 29 V N 4.720 124.593 119.914 -0.068 0.000 2.483 29 V HA 0.570 4.691 4.120 0.000 0.000 0.297 29 V C -1.098 174.677 176.094 -0.532 0.000 1.027 29 V CA -0.605 61.486 62.300 -0.349 0.000 0.855 29 V CB 1.472 33.008 31.823 -0.478 0.000 0.995 29 V HN 0.627 nan 8.190 nan 0.000 0.424 30 L N 6.517 127.492 121.223 -0.414 0.000 2.334 30 L HA 0.574 4.914 4.340 0.000 0.000 0.277 30 L C -0.938 175.668 176.870 -0.440 0.000 1.075 30 L CA -0.348 54.264 54.840 -0.381 0.000 0.804 30 L CB 1.239 43.147 42.059 -0.251 0.000 1.174 30 L HN 0.498 nan 8.230 nan 0.000 0.438 31 F N 3.051 122.982 119.950 -0.031 0.000 2.411 31 F HA 0.486 5.014 4.527 0.000 0.000 0.352 31 F C -0.093 175.686 175.800 -0.034 0.000 1.123 31 F CA -0.627 57.355 58.000 -0.029 0.000 1.044 31 F CB 1.372 40.362 39.000 -0.015 0.000 1.135 31 F HN 0.162 nan 8.300 nan 0.000 0.461 32 L N 2.544 123.863 121.223 0.160 0.000 2.325 32 L HA 0.541 4.882 4.340 0.000 0.000 0.278 32 L C 0.431 177.376 176.870 0.126 0.000 1.023 32 L CA -0.416 54.478 54.840 0.091 0.000 0.811 32 L CB 1.838 43.933 42.059 0.060 0.000 1.249 32 L HN 0.691 nan 8.230 nan 0.000 0.431 33 S N -0.473 115.273 115.700 0.077 0.000 2.641 33 S HA 0.149 4.619 4.470 0.000 0.000 0.261 33 S C 1.309 175.931 174.600 0.037 0.000 1.257 33 S CA 0.185 58.421 58.200 0.061 0.000 0.983 33 S CB 0.544 63.752 63.200 0.013 0.000 0.990 33 S HN 0.789 nan 8.310 nan 0.000 0.572 34 T N -1.715 112.779 114.554 -0.100 0.000 3.025 34 T HA 0.025 4.375 4.350 0.000 0.000 0.270 34 T C 0.926 175.511 174.700 -0.191 0.000 1.126 34 T CA 0.712 62.582 62.100 -0.383 0.000 1.105 34 T CB -0.355 68.266 68.868 -0.411 0.000 0.884 34 T HN 0.535 nan 8.240 nan 0.000 0.522 35 K N 1.148 121.498 120.400 -0.082 0.000 2.440 35 K HA 0.275 4.595 4.320 0.000 0.000 0.206 35 K C 0.328 176.916 176.600 -0.020 0.000 1.025 35 K CA -0.215 56.043 56.287 -0.048 0.000 1.135 35 K CB -0.232 32.243 32.500 -0.042 0.000 0.856 35 K HN 0.538 nan 8.250 nan 0.000 0.502 36 N N 1.350 120.051 118.700 0.002 0.000 2.782 36 N HA -0.205 4.535 4.740 0.000 0.000 0.251 36 N C -0.454 175.040 175.510 -0.027 0.000 1.101 36 N CA 0.361 53.413 53.050 0.003 0.000 0.764 36 N CB -0.488 37.998 38.487 -0.002 0.000 1.122 36 N HN 0.221 nan 8.380 nan 0.000 0.561 37 Q N 1.253 121.038 119.800 -0.024 0.000 2.286 37 Q HA 0.412 4.752 4.340 0.000 0.000 0.257 37 Q C -0.157 175.810 176.000 -0.056 0.000 0.941 37 Q CA -0.103 55.676 55.803 -0.040 0.000 0.912 37 Q CB 0.732 29.456 28.738 -0.023 0.000 1.192 37 Q HN 0.234 nan 8.270 nan 0.000 0.410 38 I N 6.618 127.114 120.570 -0.123 0.000 2.406 38 I HA -0.082 4.088 4.170 0.000 0.000 0.293 38 I C 0.818 176.889 176.117 -0.077 0.000 1.101 38 I CA 0.044 61.230 61.300 -0.189 0.000 1.334 38 I CB 0.232 37.926 38.000 -0.509 0.000 1.421 38 I HN 0.718 nan 8.210 nan 0.000 0.513 39 L N 6.689 127.917 121.223 0.009 0.000 2.007 39 L HA -0.006 4.334 4.340 0.000 0.000 0.205 39 L C 1.145 178.077 176.870 0.104 0.000 1.073 39 L CA 1.290 56.169 54.840 0.064 0.000 0.744 39 L CB -0.312 41.805 42.059 0.096 0.000 0.898 39 L HN 0.698 nan 8.230 nan 0.000 0.435 40 R N -1.209 119.390 120.500 0.165 0.000 2.764 40 R HA 0.352 4.692 4.340 0.000 0.000 0.276 40 R C -1.409 175.024 176.300 0.221 0.000 1.021 40 R CA -0.879 55.349 56.100 0.213 0.000 0.870 40 R CB 1.146 31.563 30.300 0.196 0.000 1.293 40 R HN 0.077 nan 8.270 nan 0.000 0.469 41 H N -0.658 118.470 119.070 0.097 0.000 2.928 41 H HA 0.593 5.149 4.556 0.000 0.000 0.371 41 H C -1.428 173.920 175.328 0.032 0.000 1.186 41 H CA -0.791 55.228 56.048 -0.050 0.000 1.134 41 H CB 2.733 32.511 29.762 0.026 0.000 1.824 41 H HN 0.734 nan 8.280 nan 0.000 0.554 42 E N 0.616 120.769 120.200 -0.078 0.000 2.317 42 E HA 0.271 4.621 4.350 0.000 0.000 0.270 42 E C -0.985 175.682 176.600 0.111 0.000 0.885 42 E CA -1.059 55.331 56.400 -0.016 0.000 0.760 42 E CB 2.545 32.289 29.700 0.074 0.000 1.227 42 E HN 0.545 nan 8.360 nan 0.000 0.434 43 T N 2.970 117.578 114.554 0.090 0.000 2.729 43 T HA 0.218 4.568 4.350 0.000 0.000 0.296 43 T C 1.067 175.717 174.700 -0.084 0.000 0.928 43 T CA 0.083 62.172 62.100 -0.018 0.000 1.045 43 T CB 0.128 68.993 68.868 -0.005 0.000 0.902 43 T HN 0.344 nan 8.240 nan 0.000 0.500 44 I N 2.163 122.634 120.570 -0.164 0.000 2.803 44 I HA 0.021 4.192 4.170 0.000 0.000 0.227 44 I C 1.270 177.316 176.117 -0.120 0.000 1.053 44 I CA 0.383 61.606 61.300 -0.128 0.000 1.413 44 I CB -0.162 37.738 38.000 -0.166 0.000 1.247 44 I HN 0.429 nan 8.210 nan 0.000 0.423 45 T N 3.391 117.847 114.554 -0.163 0.000 2.869 45 T HA 0.481 4.831 4.350 0.000 0.000 0.295 45 T C -0.186 174.425 174.700 -0.149 0.000 0.987 45 T CA -0.083 61.940 62.100 -0.129 0.000 1.109 45 T CB 0.773 69.575 68.868 -0.110 0.000 0.932 45 T HN 0.053 nan 8.240 nan 0.000 0.518 46 I N 2.716 123.225 120.570 -0.102 0.000 2.355 46 I HA 0.665 4.835 4.170 0.000 0.000 0.288 46 I C 0.843 176.867 176.117 -0.155 0.000 0.999 46 I CA -0.239 60.962 61.300 -0.165 0.000 1.163 46 I CB 1.068 39.034 38.000 -0.058 0.000 1.316 46 I HN 0.911 nan 8.210 nan 0.000 0.454 47 G N 3.646 112.329 108.800 -0.194 0.000 2.398 47 G HA2 0.102 4.062 3.960 0.000 0.000 0.251 47 G HA3 0.102 4.062 3.960 0.000 0.000 0.251 47 G C -1.113 173.734 174.900 -0.087 0.000 1.277 47 G CA -0.533 44.499 45.100 -0.114 0.000 0.927 47 G HN 0.458 nan 8.290 nan 0.000 0.477 48 T N -0.112 114.415 114.554 -0.046 0.000 2.829 48 T HA 0.525 4.875 4.350 0.000 0.000 0.282 48 T C -0.175 174.526 174.700 0.002 0.000 0.990 48 T CA -0.353 61.734 62.100 -0.021 0.000 1.028 48 T CB 0.996 69.849 68.868 -0.025 0.000 0.951 48 T HN 1.107 nan 8.240 nan 0.000 0.460 49 L N 6.725 127.968 121.223 0.034 0.000 2.536 49 L HA 0.332 4.672 4.340 0.000 0.000 0.282 49 L C 0.456 177.340 176.870 0.023 0.000 1.174 49 L CA 0.260 55.140 54.840 0.067 0.000 0.989 49 L CB -0.503 41.632 42.059 0.126 0.000 1.311 49 L HN 0.815 nan 8.230 nan 0.000 0.455 50 T N 1.435 115.993 114.554 0.008 0.000 2.875 50 T HA 0.569 4.919 4.350 0.000 0.000 0.284 50 T C 1.325 176.021 174.700 -0.007 0.000 0.995 50 T CA -0.320 61.779 62.100 -0.000 0.000 1.060 50 T CB 1.689 70.554 68.868 -0.006 0.000 0.967 50 T HN 0.548 nan 8.240 nan 0.000 0.476 51 A N 2.297 125.118 122.820 0.001 0.000 2.024 51 A HA -0.087 4.233 4.320 0.000 0.000 0.220 51 A C 2.485 180.047 177.584 -0.038 0.000 1.164 51 A CA 1.864 53.897 52.037 -0.006 0.000 0.643 51 A CB -1.229 17.779 19.000 0.014 0.000 0.806 51 A HN 1.096 nan 8.150 nan 0.000 0.451 52 S N -0.893 114.790 115.700 -0.029 0.000 2.453 52 S HA -0.034 4.436 4.470 0.000 0.000 0.231 52 S C 1.529 176.056 174.600 -0.122 0.000 1.005 52 S CA 1.234 59.418 58.200 -0.027 0.000 0.949 52 S CB -0.386 62.825 63.200 0.019 0.000 0.774 52 S HN 0.242 nan 8.310 nan 0.000 0.510 53 L N 0.631 121.759 121.223 -0.158 0.000 2.395 53 L HA 0.369 4.710 4.340 0.000 0.000 0.218 53 L C 0.108 176.639 176.870 -0.565 0.000 1.130 53 L CA 0.546 55.226 54.840 -0.266 0.000 0.826 53 L CB -0.644 41.348 42.059 -0.112 0.000 0.941 53 L HN 0.297 nan 8.230 nan 0.000 0.451 54 I N -0.548 119.773 120.570 -0.416 0.000 2.396 54 I HA 0.049 4.219 4.170 0.000 0.000 0.289 54 I C -0.173 175.689 176.117 -0.426 0.000 1.056 54 I CA 0.144 61.236 61.300 -0.347 0.000 1.365 54 I CB 0.057 37.975 38.000 -0.137 0.000 1.407 54 I HN 0.136 nan 8.210 nan 0.000 0.509 55 H N 7.342 126.425 119.070 0.022 0.000 2.786 55 H HA 0.275 4.831 4.556 0.000 0.000 0.284 55 H C -1.802 173.565 175.328 0.065 0.000 1.104 55 H CA -1.600 54.472 56.048 0.039 0.000 1.339 55 H CB 0.735 30.514 29.762 0.028 0.000 1.427 55 H HN 0.405 nan 8.280 nan 0.000 0.497 56 P HA -0.254 nan 4.420 nan 0.000 0.217 56 P C 1.712 179.195 177.300 0.304 0.000 1.148 56 P CA 1.234 64.498 63.100 0.273 0.000 0.834 56 P CB 0.340 32.193 31.700 0.255 0.000 0.783 57 R N 0.144 120.770 120.500 0.211 0.000 2.105 57 R HA -0.179 4.161 4.340 0.000 0.000 0.239 57 R C 1.985 178.373 176.300 0.145 0.000 1.135 57 R CA 1.699 57.895 56.100 0.160 0.000 0.967 57 R CB -0.242 30.118 30.300 0.101 0.000 0.861 57 R HN 0.256 nan 8.270 nan 0.000 0.442 58 E N -0.043 120.239 120.200 0.137 0.000 2.033 58 E HA -0.108 4.242 4.350 0.000 0.000 0.189 58 E C 2.104 178.751 176.600 0.079 0.000 0.979 58 E CA 1.182 57.640 56.400 0.097 0.000 0.802 58 E CB -0.092 29.671 29.700 0.104 0.000 0.763 58 E HN 0.307 nan 8.360 nan 0.000 0.449 59 I N 0.649 121.248 120.570 0.048 0.000 2.113 59 I HA -0.307 3.863 4.170 0.000 0.000 0.242 59 I C 2.016 178.077 176.117 -0.093 0.000 1.064 59 I CA 1.483 62.749 61.300 -0.056 0.000 1.320 59 I CB -0.269 37.577 38.000 -0.257 0.000 1.028 59 I HN 0.054 nan 8.210 nan 0.000 0.406 60 F N 0.538 120.539 119.950 0.084 0.000 2.558 60 F HA -0.039 4.488 4.527 0.000 0.000 0.298 60 F C 2.382 178.176 175.800 -0.011 0.000 1.119 60 F CA 0.841 58.867 58.000 0.044 0.000 1.451 60 F CB -0.401 38.617 39.000 0.030 0.000 1.091 60 F HN -0.052 nan 8.300 nan 0.000 0.563 61 K N 0.647 121.123 120.400 0.126 0.000 2.057 61 K HA -0.117 4.203 4.320 0.000 0.000 0.206 61 K C 2.314 178.890 176.600 -0.040 0.000 1.050 61 K CA 1.134 57.449 56.287 0.046 0.000 0.935 61 K CB -0.221 32.302 32.500 0.038 0.000 0.715 61 K HN 0.195 nan 8.250 nan 0.000 0.439 62 A N 1.217 123.991 122.820 -0.077 0.000 1.902 62 A HA -0.122 4.198 4.320 0.000 0.000 0.217 62 A C 2.320 179.557 177.584 -0.577 0.000 1.181 62 A CA 1.902 53.796 52.037 -0.238 0.000 0.623 62 A CB -0.785 18.150 19.000 -0.109 0.000 0.818 62 A HN 0.474 nan 8.150 nan 0.000 0.443 63 A N 0.028 122.509 122.820 -0.565 0.000 1.865 63 A HA -0.151 4.169 4.320 0.000 0.000 0.217 63 A C 2.115 179.559 177.584 -0.233 0.000 1.191 63 A CA 1.735 53.459 52.037 -0.523 0.000 0.623 63 A CB -0.689 18.300 19.000 -0.018 0.000 0.826 63 A HN 0.498 nan 8.150 nan 0.000 0.444 64 I N -0.888 119.636 120.570 -0.078 0.000 2.361 64 I HA -0.229 3.941 4.170 0.000 0.000 0.251 64 I C 2.654 178.726 176.117 -0.075 0.000 1.133 64 I CA 1.641 62.920 61.300 -0.036 0.000 1.413 64 I CB -0.234 37.772 38.000 0.010 0.000 1.073 64 I HN 0.414 nan 8.210 nan 0.000 0.424 65 R N 1.445 121.877 120.500 -0.114 0.000 2.115 65 R HA -0.131 4.209 4.340 0.000 0.000 0.226 65 R C 1.495 177.722 176.300 -0.122 0.000 1.100 65 R CA 1.370 57.408 56.100 -0.103 0.000 0.980 65 R CB -0.034 30.206 30.300 -0.099 0.000 0.875 65 R HN 0.363 nan 8.270 nan 0.000 0.445 66 E N 0.869 120.947 120.200 -0.204 0.000 2.476 66 E HA 0.001 4.352 4.350 0.000 0.000 0.191 66 E C -0.244 176.291 176.600 -0.108 0.000 1.064 66 E CA 0.456 56.750 56.400 -0.177 0.000 0.866 66 E CB 0.497 30.019 29.700 -0.297 0.000 0.952 66 E HN 0.414 nan 8.360 nan 0.000 0.492 67 S N -0.232 115.419 115.700 -0.083 0.000 3.348 67 S HA -0.296 4.174 4.470 0.000 0.000 0.366 67 S C 0.429 175.028 174.600 -0.001 0.000 0.953 67 S CA 0.101 58.283 58.200 -0.030 0.000 1.255 67 S CB -2.077 61.117 63.200 -0.009 0.000 0.906 67 S HN 0.405 nan 8.310 nan 0.000 0.495 68 A N 0.300 123.103 122.820 -0.027 0.000 2.511 68 A HA 0.453 4.773 4.320 0.000 0.000 0.242 68 A C 1.038 178.697 177.584 0.126 0.000 1.069 68 A CA 0.662 52.736 52.037 0.062 0.000 0.763 68 A CB 0.052 19.101 19.000 0.081 0.000 1.001 68 A HN 0.873 nan 8.150 nan 0.000 0.498 69 H N 1.692 120.794 119.070 0.054 0.000 2.372 69 H HA 0.108 4.664 4.556 0.000 0.000 0.301 69 H C 0.927 176.302 175.328 0.079 0.000 1.065 69 H CA 1.767 57.846 56.048 0.052 0.000 1.364 69 H CB 0.180 29.962 29.762 0.035 0.000 1.406 69 H HN 0.761 nan 8.280 nan 0.000 0.521 70 S N -0.417 115.315 115.700 0.053 0.000 2.685 70 S HA 0.529 4.999 4.470 0.000 0.000 0.282 70 S C -0.639 174.026 174.600 0.108 0.000 1.159 70 S CA -0.474 57.737 58.200 0.018 0.000 0.833 70 S CB 1.919 65.111 63.200 -0.013 0.000 1.151 70 S HN 0.424 nan 8.310 nan 0.000 0.485 71 I N -1.722 118.894 120.570 0.077 0.000 2.828 71 I HA 0.745 4.915 4.170 0.000 0.000 0.302 71 I C -1.548 174.548 176.117 -0.035 0.000 1.101 71 I CA -1.441 59.875 61.300 0.027 0.000 1.031 71 I CB 1.838 39.834 38.000 -0.006 0.000 1.231 71 I HN 0.670 nan 8.210 nan 0.000 0.427 72 I N 4.691 125.202 120.570 -0.098 0.000 2.498 72 I HA 0.418 4.588 4.170 0.000 0.000 0.290 72 I C -0.819 175.215 176.117 -0.138 0.000 1.032 72 I CA -0.700 60.547 61.300 -0.088 0.000 1.073 72 I CB 2.366 40.324 38.000 -0.070 0.000 1.251 72 I HN 0.466 nan 8.210 nan 0.000 0.426 73 L N 6.479 127.617 121.223 -0.143 0.000 2.289 73 L HA 0.558 4.898 4.340 0.000 0.000 0.285 73 L C -0.839 175.999 176.870 -0.054 0.000 1.049 73 L CA -0.672 54.031 54.840 -0.227 0.000 0.804 73 L CB 1.685 43.430 42.059 -0.524 0.000 1.195 73 L HN 0.297 nan 8.230 nan 0.000 0.428 74 V N 3.072 122.994 119.914 0.014 0.000 2.487 74 V HA 0.407 4.527 4.120 0.000 0.000 0.298 74 V C -0.543 175.685 176.094 0.223 0.000 1.028 74 V CA -0.769 61.647 62.300 0.194 0.000 0.860 74 V CB 1.649 33.565 31.823 0.154 0.000 0.991 74 V HN 0.566 nan 8.190 nan 0.000 0.427 75 H N 3.691 122.962 119.070 0.335 0.000 2.489 75 H HA 0.395 4.951 4.556 0.000 0.000 0.343 75 H C -0.187 175.274 175.328 0.221 0.000 1.086 75 H CA -0.385 55.830 56.048 0.278 0.000 1.198 75 H CB 1.984 31.911 29.762 0.274 0.000 1.490 75 H HN 0.896 nan 8.280 nan 0.000 0.504 76 N N 1.662 120.619 118.700 0.428 0.000 2.473 76 N HA 0.152 4.893 4.740 0.000 0.000 0.291 76 N C -1.040 174.688 175.510 0.364 0.000 1.083 76 N CA -0.534 52.720 53.050 0.339 0.000 0.951 76 N CB 1.288 39.997 38.487 0.371 0.000 1.164 76 N HN 0.522 nan 8.380 nan 0.000 0.480 77 H N 1.517 120.708 119.070 0.203 0.000 2.581 77 H HA 0.210 4.766 4.556 0.000 0.000 0.308 77 H C -1.674 173.720 175.328 0.109 0.000 1.040 77 H CA -2.256 53.865 56.048 0.122 0.000 1.231 77 H CB 1.797 31.602 29.762 0.071 0.000 1.396 77 H HN 0.664 nan 8.280 nan 0.000 0.467 78 P HA -0.108 nan 4.420 nan 0.000 0.228 78 P C 0.904 178.264 177.300 0.100 0.000 1.151 78 P CA 0.861 64.043 63.100 0.137 0.000 0.770 78 P CB 0.504 32.260 31.700 0.093 0.000 0.786 79 S N -1.245 114.508 115.700 0.087 0.000 2.288 79 S HA 0.234 4.705 4.470 0.000 0.000 0.198 79 S C 1.729 176.358 174.600 0.048 0.000 1.021 79 S CA 1.352 59.574 58.200 0.037 0.000 0.973 79 S CB -0.723 62.466 63.200 -0.018 0.000 0.946 79 S HN 0.286 nan 8.310 nan 0.000 0.470 80 G N 0.069 108.901 108.800 0.054 0.000 3.988 80 G HA2 0.135 4.096 3.960 0.000 0.000 0.195 80 G HA3 0.135 4.096 3.960 0.000 0.000 0.195 80 G C -0.933 174.020 174.900 0.089 0.000 1.060 80 G CA -0.350 44.802 45.100 0.086 0.000 0.847 80 G HN 0.314 nan 8.290 nan 0.000 0.515 81 D N 1.860 122.300 120.400 0.067 0.000 2.339 81 D HA 0.298 4.938 4.640 0.000 0.000 0.256 81 D C 1.762 178.145 176.300 0.139 0.000 1.214 81 D CA -0.036 53.992 54.000 0.048 0.000 0.877 81 D CB 1.735 42.527 40.800 -0.013 0.000 1.111 81 D HN 0.175 nan 8.370 nan 0.000 0.478 82 V N 1.276 121.232 119.914 0.071 0.000 3.646 82 V HA 0.123 4.243 4.120 0.000 0.000 0.277 82 V C 0.694 176.678 176.094 -0.185 0.000 1.274 82 V CA -0.166 62.156 62.300 0.038 0.000 1.164 82 V CB -0.629 31.232 31.823 0.064 0.000 0.926 82 V HN 0.344 nan 8.190 nan 0.000 0.442 83 Q N 2.715 122.371 119.800 -0.242 0.000 2.364 83 Q HA 0.317 4.658 4.340 0.000 0.000 0.267 83 Q C -2.377 173.351 176.000 -0.453 0.000 0.999 83 Q CA -1.450 54.013 55.803 -0.568 0.000 0.886 83 Q CB 0.928 29.464 28.738 -0.338 0.000 1.243 83 Q HN 0.372 nan 8.270 nan 0.000 0.415 84 P HA 0.069 nan 4.420 nan 0.000 0.285 84 P C -0.482 176.707 177.300 -0.184 0.000 1.259 84 P CA -0.253 62.629 63.100 -0.364 0.000 0.794 84 P CB 1.010 32.368 31.700 -0.571 0.000 0.940 85 S N 2.187 117.850 115.700 -0.062 0.000 2.655 85 S HA 0.212 4.683 4.470 0.000 0.000 0.265 85 S C 1.133 175.726 174.600 -0.011 0.000 1.240 85 S CA -0.617 57.544 58.200 -0.065 0.000 0.986 85 S CB 0.217 63.366 63.200 -0.084 0.000 0.985 85 S HN 0.371 nan 8.310 nan 0.000 0.562 86 N N 0.607 119.301 118.700 -0.011 0.000 2.409 86 N HA -0.012 4.728 4.740 0.000 0.000 0.179 86 N C 1.873 177.408 175.510 0.041 0.000 1.032 86 N CA 1.021 54.084 53.050 0.023 0.000 0.898 86 N CB -0.682 37.810 38.487 0.008 0.000 0.971 86 N HN 0.758 nan 8.380 nan 0.000 0.441 87 A N 2.052 124.883 122.820 0.018 0.000 1.858 87 A HA -0.176 4.144 4.320 0.000 0.000 0.216 87 A C 1.757 179.376 177.584 0.059 0.000 1.190 87 A CA 1.641 53.692 52.037 0.024 0.000 0.617 87 A CB -0.440 18.557 19.000 -0.006 0.000 0.827 87 A HN 0.099 nan 8.150 nan 0.000 0.443 88 D N 0.093 120.525 120.400 0.053 0.000 2.116 88 D HA -0.167 4.473 4.640 0.000 0.000 0.193 88 D C 1.791 178.249 176.300 0.263 0.000 0.998 88 D CA 1.706 55.793 54.000 0.146 0.000 0.836 88 D CB -0.377 40.506 40.800 0.139 0.000 0.951 88 D HN 0.539 nan 8.370 nan 0.000 0.449 89 K N 0.058 120.623 120.400 0.274 0.000 2.362 89 K HA -0.063 4.258 4.320 0.000 0.000 0.200 89 K C 2.162 178.875 176.600 0.189 0.000 1.046 89 K CA 0.621 57.102 56.287 0.324 0.000 0.952 89 K CB 0.025 32.680 32.500 0.258 0.000 0.753 89 K HN 0.227 nan 8.250 nan 0.000 0.466 90 Q N 0.202 120.080 119.800 0.129 0.000 2.123 90 Q HA -0.083 4.258 4.340 0.000 0.000 0.196 90 Q C 2.238 178.283 176.000 0.075 0.000 0.958 90 Q CA 1.212 57.068 55.803 0.088 0.000 0.841 90 Q CB 0.088 28.863 28.738 0.063 0.000 0.915 90 Q HN 0.271 nan 8.270 nan 0.000 0.455 91 V N -1.786 118.175 119.914 0.078 0.000 2.594 91 V HA -0.192 3.929 4.120 0.000 0.000 0.253 91 V C 1.801 177.906 176.094 0.018 0.000 1.069 91 V CA 2.027 64.356 62.300 0.048 0.000 1.082 91 V CB -1.048 30.815 31.823 0.067 0.000 0.680 91 V HN 0.226 nan 8.190 nan 0.000 0.469 92 T N 0.707 115.282 114.554 0.035 0.000 2.821 92 T HA -0.100 4.250 4.350 0.000 0.000 0.267 92 T C 2.127 176.851 174.700 0.041 0.000 1.046 92 T CA 1.828 63.922 62.100 -0.010 0.000 1.139 92 T CB -0.345 68.495 68.868 -0.047 0.000 0.871 92 T HN 0.634 nan 8.240 nan 0.000 0.454 93 S N 1.794 117.538 115.700 0.074 0.000 2.356 93 S HA -0.075 4.395 4.470 0.000 0.000 0.223 93 S C 2.206 176.842 174.600 0.060 0.000 1.032 93 S CA 1.400 59.645 58.200 0.074 0.000 1.005 93 S CB -0.429 62.817 63.200 0.077 0.000 0.867 93 S HN 0.697 nan 8.310 nan 0.000 0.449 94 I N 0.285 120.889 120.570 0.056 0.000 2.439 94 I HA 0.002 4.172 4.170 0.000 0.000 0.251 94 I C 1.768 177.937 176.117 0.085 0.000 1.139 94 I CA 1.444 62.779 61.300 0.060 0.000 1.438 94 I CB -0.470 37.562 38.000 0.054 0.000 1.085 94 I HN 0.141 nan 8.210 nan 0.000 0.427 95 L N 0.397 121.673 121.223 0.089 0.000 2.179 95 L HA 0.009 4.349 4.340 0.000 0.000 0.208 95 L C 2.636 179.602 176.870 0.160 0.000 1.096 95 L CA 1.048 55.987 54.840 0.165 0.000 0.779 95 L CB -0.678 41.428 42.059 0.078 0.000 0.922 95 L HN 0.275 nan 8.230 nan 0.000 0.443 96 K N 1.568 122.020 120.400 0.087 0.000 2.032 96 K HA -0.213 4.107 4.320 0.000 0.000 0.209 96 K C 2.039 178.673 176.600 0.055 0.000 1.048 96 K CA 1.880 58.212 56.287 0.074 0.000 0.927 96 K CB 0.094 32.632 32.500 0.064 0.000 0.712 96 K HN 0.337 nan 8.250 nan 0.000 0.441 97 K N -0.798 119.627 120.400 0.042 0.000 2.365 97 K HA 0.153 4.473 4.320 0.000 0.000 0.197 97 K C 1.914 178.494 176.600 -0.034 0.000 1.042 97 K CA 0.750 57.042 56.287 0.009 0.000 0.987 97 K CB 0.151 32.660 32.500 0.014 0.000 0.779 97 K HN 0.072 nan 8.250 nan 0.000 0.484 98 A N 2.015 124.817 122.820 -0.030 0.000 1.930 98 A HA 0.026 4.347 4.320 0.000 0.000 0.217 98 A C 2.457 179.788 177.584 -0.421 0.000 1.175 98 A CA 1.478 53.414 52.037 -0.170 0.000 0.627 98 A CB -1.165 17.797 19.000 -0.063 0.000 0.815 98 A HN 0.453 nan 8.150 nan 0.000 0.443 99 G N -0.297 108.382 108.800 -0.201 0.000 2.408 99 G HA2 -0.187 3.774 3.960 0.000 0.000 0.217 99 G HA3 -0.187 3.774 3.960 0.000 0.000 0.217 99 G C 1.121 175.946 174.900 -0.124 0.000 1.150 99 G CA 1.172 46.179 45.100 -0.155 0.000 0.776 99 G HN 0.427 nan 8.290 nan 0.000 0.542 100 D N 0.084 120.442 120.400 -0.071 0.000 2.097 100 D HA -0.098 4.542 4.640 0.000 0.000 0.195 100 D C 2.382 178.630 176.300 -0.087 0.000 0.989 100 D CA 0.503 54.468 54.000 -0.058 0.000 0.827 100 D CB -0.393 40.391 40.800 -0.027 0.000 0.966 100 D HN 0.202 nan 8.370 nan 0.000 0.456 101 L N 0.556 121.710 121.223 -0.115 0.000 1.971 101 L HA -0.150 4.190 4.340 0.000 0.000 0.215 101 L C 1.844 178.630 176.870 -0.141 0.000 1.072 101 L CA 1.750 56.519 54.840 -0.119 0.000 0.758 101 L CB -0.625 41.355 42.059 -0.131 0.000 0.889 101 L HN 0.062 nan 8.230 nan 0.000 0.433 102 L N -0.841 120.245 121.223 -0.228 0.000 2.599 102 L HA 0.053 4.393 4.340 0.000 0.000 0.230 102 L C 0.779 177.565 176.870 -0.141 0.000 1.141 102 L CA 0.148 54.856 54.840 -0.220 0.000 0.877 102 L CB -0.422 41.404 42.059 -0.390 0.000 1.009 102 L HN 0.449 nan 8.230 nan 0.000 0.447 103 Q N 0.336 120.067 119.800 -0.115 0.000 2.475 103 Q HA -0.191 4.149 4.340 0.000 0.000 0.280 103 Q C -0.320 175.634 176.000 -0.077 0.000 1.234 103 Q CA 0.619 56.375 55.803 -0.077 0.000 0.873 103 Q CB -1.468 27.240 28.738 -0.049 0.000 1.256 103 Q HN 0.517 nan 8.270 nan 0.000 0.475 104 I N 0.758 121.295 120.570 -0.055 0.000 2.555 104 I HA 0.171 4.341 4.170 0.000 0.000 0.275 104 I C 0.438 176.604 176.117 0.082 0.000 1.082 104 I CA -0.390 60.928 61.300 0.030 0.000 1.167 104 I CB 1.032 39.157 38.000 0.208 0.000 1.312 104 I HN 0.116 nan 8.210 nan 0.000 0.493 105 E N 4.466 124.649 120.200 -0.029 0.000 2.414 105 E HA 0.018 4.368 4.350 0.000 0.000 0.263 105 E C -0.515 176.118 176.600 0.054 0.000 1.000 105 E CA -0.521 55.879 56.400 0.000 0.000 0.914 105 E CB 1.134 30.804 29.700 -0.050 0.000 0.948 105 E HN 0.366 nan 8.360 nan 0.000 0.444 106 L N 6.362 127.632 121.223 0.078 0.000 2.433 106 L HA 0.019 4.359 4.340 0.000 0.000 0.284 106 L C 0.580 177.476 176.870 0.043 0.000 1.120 106 L CA 0.278 55.154 54.840 0.060 0.000 0.879 106 L CB 0.300 42.394 42.059 0.059 0.000 1.232 106 L HN 0.720 nan 8.230 nan 0.000 0.454 107 L N 3.039 124.281 121.223 0.033 0.000 2.056 107 L HA 0.136 4.477 4.340 0.000 0.000 0.207 107 L C 0.541 177.444 176.870 0.055 0.000 1.078 107 L CA 1.414 56.277 54.840 0.038 0.000 0.749 107 L CB -0.203 41.873 42.059 0.028 0.000 0.901 107 L HN 0.790 nan 8.230 nan 0.000 0.433 108 D N -3.366 117.067 120.400 0.055 0.000 2.653 108 D HA 0.196 4.836 4.640 0.000 0.000 0.258 108 D C -1.534 174.834 176.300 0.112 0.000 1.252 108 D CA -0.541 53.520 54.000 0.102 0.000 0.777 108 D CB 1.072 41.931 40.800 0.099 0.000 1.339 108 D HN 0.100 nan 8.370 nan 0.000 0.422 109 H N 0.599 119.684 119.070 0.024 0.000 2.589 109 H HA 0.629 5.185 4.556 0.000 0.000 0.335 109 H C -1.347 174.111 175.328 0.216 0.000 1.019 109 H CA -0.737 55.285 56.048 -0.042 0.000 1.213 109 H CB 1.219 30.671 29.762 -0.516 0.000 1.472 109 H HN 0.013 nan 8.280 nan 0.000 0.508 110 V N 7.593 127.801 119.914 0.490 0.000 2.444 110 V HA 0.246 4.366 4.120 0.000 0.000 0.294 110 V C 0.114 176.451 176.094 0.404 0.000 1.022 110 V CA -0.659 61.879 62.300 0.396 0.000 0.850 110 V CB 1.386 33.355 31.823 0.243 0.000 0.992 110 V HN 0.672 nan 8.190 nan 0.000 0.426 111 I N 5.786 126.577 120.570 0.369 0.000 2.342 111 I HA 0.494 4.665 4.170 0.000 0.000 0.291 111 I C 0.033 176.291 176.117 0.236 0.000 1.010 111 I CA -0.573 60.846 61.300 0.197 0.000 1.308 111 I CB 1.663 39.628 38.000 -0.059 0.000 1.400 111 I HN 0.539 nan 8.210 nan 0.000 0.488 112 V N 3.092 123.139 119.914 0.222 0.000 2.815 112 V HA 1.071 5.191 4.120 0.000 0.000 0.314 112 V C -0.044 176.197 176.094 0.246 0.000 1.064 112 V CA -0.154 62.335 62.300 0.314 0.000 0.952 112 V CB 1.469 33.505 31.823 0.355 0.000 1.020 112 V HN 0.881 nan 8.190 nan 0.000 0.439 113 G N 1.780 110.755 108.800 0.292 0.000 2.731 113 G HA2 0.358 4.318 3.960 0.000 0.000 0.309 113 G HA3 0.358 4.318 3.960 0.000 0.000 0.309 113 G C -0.192 174.862 174.900 0.257 0.000 1.273 113 G CA -0.197 45.043 45.100 0.234 0.000 0.798 113 G HN 0.674 nan 8.290 nan 0.000 0.509 114 N N 0.409 119.221 118.700 0.188 0.000 2.053 114 N HA -0.191 4.549 4.740 0.000 0.000 0.200 114 N C 1.192 176.850 175.510 0.246 0.000 1.041 114 N CA 2.099 55.252 53.050 0.170 0.000 0.882 114 N CB -0.217 38.340 38.487 0.116 0.000 1.080 114 N HN 0.507 nan 8.380 nan 0.000 0.481 115 N N -0.021 118.819 118.700 0.233 0.000 2.241 115 N HA 0.129 4.870 4.740 0.000 0.000 0.238 115 N C -1.788 173.812 175.510 0.150 0.000 1.244 115 N CA -0.157 53.060 53.050 0.278 0.000 0.880 115 N CB 0.600 39.175 38.487 0.146 0.000 1.179 115 N HN 0.104 nan 8.380 nan 0.000 0.513 116 D N -0.432 120.020 120.400 0.087 0.000 2.655 116 D HA 0.400 5.040 4.640 0.000 0.000 0.229 116 D C -1.509 174.744 176.300 -0.077 0.000 1.229 116 D CA -0.489 53.394 54.000 -0.194 0.000 0.807 116 D CB 1.164 41.902 40.800 -0.103 0.000 1.514 116 D HN 0.058 nan 8.370 nan 0.000 0.444 117 W N 1.971 123.104 121.300 -0.279 0.000 3.118 117 W HA 0.671 5.331 4.660 0.000 0.000 0.328 117 W C -1.948 174.584 176.519 0.022 0.000 1.239 117 W CA -1.287 55.995 57.345 -0.105 0.000 1.176 117 W CB 0.386 29.734 29.460 -0.187 0.000 1.433 117 W HN 0.378 nan 8.180 nan 0.000 0.562 118 F N 2.557 122.626 119.950 0.198 0.000 2.536 118 F HA 0.516 5.043 4.527 0.000 0.000 0.322 118 F C -0.725 175.227 175.800 0.252 0.000 1.144 118 F CA -0.532 57.495 58.000 0.045 0.000 0.924 118 F CB 1.946 40.848 39.000 -0.164 0.000 1.181 118 F HN 0.313 nan 8.300 nan 0.000 0.438 119 S N 5.696 121.290 115.700 -0.177 0.000 2.438 119 S HA 0.308 4.778 4.470 0.000 0.000 0.293 119 S C 0.883 175.308 174.600 -0.291 0.000 1.141 119 S CA -0.433 57.773 58.200 0.010 0.000 1.080 119 S CB 0.274 63.607 63.200 0.221 0.000 0.978 119 S HN 0.653 nan 8.310 nan 0.000 0.479 120 F N 3.873 123.765 119.950 -0.098 0.000 2.095 120 F HA -0.011 4.517 4.527 0.000 0.000 0.298 120 F C 2.545 178.370 175.800 0.041 0.000 1.104 120 F CA 1.571 59.596 58.000 0.043 0.000 1.232 120 F CB -0.326 38.780 39.000 0.177 0.000 0.987 120 F HN 0.602 nan 8.300 nan 0.000 0.475 121 R N 0.414 121.057 120.500 0.238 0.000 2.081 121 R HA -0.167 4.173 4.340 0.000 0.000 0.235 121 R C 1.644 177.988 176.300 0.074 0.000 1.131 121 R CA 1.969 58.156 56.100 0.145 0.000 0.960 121 R CB -0.363 30.007 30.300 0.117 0.000 0.856 121 R HN 0.157 nan 8.270 nan 0.000 0.436 122 D N -0.625 119.804 120.400 0.048 0.000 2.269 122 D HA -0.091 4.549 4.640 0.000 0.000 0.208 122 D C 0.542 176.741 176.300 -0.168 0.000 0.963 122 D CA 1.131 55.111 54.000 -0.033 0.000 0.864 122 D CB -0.067 40.727 40.800 -0.010 0.000 0.936 122 D HN 0.414 nan 8.370 nan 0.000 0.505 123 H N -0.198 118.745 119.070 -0.212 0.000 2.568 123 H HA 0.532 5.088 4.556 0.000 0.000 0.302 123 H C 0.596 175.890 175.328 -0.057 0.000 1.065 123 H CA 0.048 55.994 56.048 -0.169 0.000 1.140 123 H CB -0.148 29.451 29.762 -0.272 0.000 1.474 123 H HN -0.002 nan 8.280 nan 0.000 0.545 124 A N 0.556 123.404 122.820 0.047 0.000 2.748 124 A HA -0.237 4.083 4.320 0.000 0.000 0.297 124 A C 0.900 178.545 177.584 0.100 0.000 1.508 124 A CA 1.067 53.140 52.037 0.060 0.000 0.799 124 A CB -1.908 17.111 19.000 0.031 0.000 1.011 124 A HN 0.577 nan 8.150 nan 0.000 0.500 125 L N -1.719 119.593 121.223 0.148 0.000 3.016 125 L HA 0.448 4.788 4.340 0.000 0.000 0.267 125 L C 0.742 177.807 176.870 0.325 0.000 1.182 125 L CA -0.126 54.833 54.840 0.198 0.000 0.997 125 L CB 0.115 42.245 42.059 0.119 0.000 1.354 125 L HN 0.624 nan 8.230 nan 0.000 0.569 126 L N 0.000 121.380 121.223 0.261 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.990 54.840 0.250 0.000 0.813 126 L CB 0.000 42.178 42.059 0.199 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502