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 3ota_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILERR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.590 177.584 0.011 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 V N 1.718 121.643 119.914 0.018 0.000 3.565 3 V HA 0.731 4.724 4.120 -0.212 0.000 0.260 3 V C 0.577 176.677 176.094 0.011 0.000 1.231 3 V CA 1.026 63.334 62.300 0.012 0.000 1.100 3 V CB 0.639 32.470 31.823 0.013 0.000 0.807 3 V HN 0.864 nan 8.190 nan 0.000 0.454 4 G N 0.243 109.051 108.800 0.013 0.000 2.702 4 G HA2 0.568 4.401 3.960 -0.212 0.000 0.296 4 G HA3 0.568 4.401 3.960 -0.212 0.000 0.296 4 G C -2.310 172.594 174.900 0.007 0.000 1.463 4 G CA -0.335 44.769 45.100 0.008 0.000 0.890 4 G HN 0.510 nan 8.290 nan 0.000 0.534 5 L N 0.994 122.214 121.223 -0.004 0.000 2.436 5 L HA 0.960 5.173 4.340 -0.212 0.000 0.268 5 L C 0.002 176.859 176.870 -0.021 0.000 0.974 5 L CA -0.161 54.674 54.840 -0.008 0.000 0.826 5 L CB 2.166 44.220 42.059 -0.008 0.000 1.291 5 L HN 1.144 nan 8.230 nan 0.000 0.406 6 G N 1.257 110.040 108.800 -0.029 0.000 2.667 6 G HA2 0.626 4.459 3.960 -0.212 0.000 0.298 6 G HA3 0.626 4.459 3.960 -0.212 0.000 0.298 6 G C -1.605 173.270 174.900 -0.041 0.000 1.377 6 G CA -0.385 44.688 45.100 -0.046 0.000 0.964 6 G HN 0.676 nan 8.290 nan 0.000 0.493 7 T N -0.532 114.000 114.554 -0.038 0.000 2.883 7 T HA 0.657 4.880 4.350 -0.212 0.000 0.301 7 T C -2.053 172.636 174.700 -0.018 0.000 1.158 7 T CA -0.456 61.629 62.100 -0.025 0.000 1.007 7 T CB 2.310 71.169 68.868 -0.015 0.000 1.186 7 T HN 0.681 nan 8.240 nan 0.000 0.499 8 D N 1.361 121.762 120.400 0.001 0.000 2.803 8 D HA 0.534 5.047 4.640 -0.212 0.000 0.218 8 D C -1.594 174.745 176.300 0.065 0.000 1.245 8 D CA -0.476 53.543 54.000 0.032 0.000 0.821 8 D CB 1.609 42.425 40.800 0.026 0.000 1.626 8 D HN 0.591 nan 8.370 nan 0.000 0.487 9 I N 2.048 122.672 120.570 0.091 0.000 2.509 9 I HA 0.833 4.876 4.170 -0.212 0.000 0.293 9 I C -1.497 174.736 176.117 0.193 0.000 1.020 9 I CA -0.582 60.790 61.300 0.119 0.000 1.088 9 I CB 1.425 39.456 38.000 0.052 0.000 1.267 9 I HN 0.535 nan 8.210 nan 0.000 0.430 10 A N 6.041 129.003 122.820 0.238 0.000 2.371 10 A HA 0.448 4.641 4.320 -0.212 0.000 0.311 10 A C -0.863 176.854 177.584 0.222 0.000 1.068 10 A CA -0.599 51.574 52.037 0.226 0.000 0.744 10 A CB 1.289 20.429 19.000 0.233 0.000 1.239 10 A HN 0.774 nan 8.150 nan 0.000 0.435 11 E N 2.681 122.968 120.200 0.147 0.000 2.180 11 E HA 0.276 4.499 4.350 -0.212 0.000 0.283 11 E C 0.332 176.889 176.600 -0.071 0.000 1.061 11 E CA -0.327 56.068 56.400 -0.008 0.000 0.861 11 E CB 0.342 30.043 29.700 0.002 0.000 1.056 11 E HN 0.622 nan 8.360 nan 0.000 0.407 12 I N 4.073 124.580 120.570 -0.105 0.000 2.226 12 I HA -0.268 3.775 4.170 -0.212 0.000 0.245 12 I C 2.327 178.413 176.117 -0.051 0.000 1.100 12 I CA 1.175 62.443 61.300 -0.053 0.000 1.374 12 I CB -0.230 37.739 38.000 -0.051 0.000 1.057 12 I HN 0.703 nan 8.210 nan 0.000 0.413 13 E N 1.365 121.524 120.200 -0.068 0.000 2.160 13 E HA -0.255 3.968 4.350 -0.212 0.000 0.195 13 E C 2.311 178.875 176.600 -0.060 0.000 0.991 13 E CA 1.176 57.548 56.400 -0.046 0.000 0.810 13 E CB 0.067 29.749 29.700 -0.030 0.000 0.742 13 E HN 0.406 nan 8.360 nan 0.000 0.466 14 R N -0.197 120.255 120.500 -0.079 0.000 2.092 14 R HA -0.092 4.121 4.340 -0.212 0.000 0.231 14 R C 2.437 178.648 176.300 -0.149 0.000 1.119 14 R CA 1.326 57.360 56.100 -0.110 0.000 0.970 14 R CB -0.090 30.143 30.300 -0.111 0.000 0.864 14 R HN 0.107 nan 8.270 nan 0.000 0.440 15 V N 1.105 120.953 119.914 -0.110 0.000 2.358 15 V HA -0.208 3.785 4.120 -0.212 0.000 0.246 15 V C 1.933 178.032 176.094 0.009 0.000 1.047 15 V CA 1.758 64.034 62.300 -0.041 0.000 1.035 15 V CB -0.421 31.425 31.823 0.038 0.000 0.658 15 V HN 0.335 nan 8.190 nan 0.000 0.452 16 E N 0.192 120.395 120.200 0.005 0.000 2.077 16 E HA -0.235 3.988 4.350 -0.212 0.000 0.193 16 E C 2.310 178.899 176.600 -0.018 0.000 0.989 16 E CA 1.274 57.687 56.400 0.021 0.000 0.800 16 E CB -0.166 29.540 29.700 0.010 0.000 0.746 16 E HN 0.567 nan 8.360 nan 0.000 0.452 17 K N 0.440 120.803 120.400 -0.062 0.000 2.057 17 K HA -0.114 4.079 4.320 -0.212 0.000 0.207 17 K C 2.185 178.707 176.600 -0.130 0.000 1.049 17 K CA 1.061 57.299 56.287 -0.081 0.000 0.931 17 K CB -0.121 32.326 32.500 -0.087 0.000 0.714 17 K HN 0.051 nan 8.250 nan 0.000 0.440 18 A N 1.369 124.047 122.820 -0.238 0.000 1.902 18 A HA -0.122 4.071 4.320 -0.212 0.000 0.217 18 A C 2.100 179.540 177.584 -0.239 0.000 1.181 18 A CA 1.199 52.976 52.037 -0.433 0.000 0.623 18 A CB -0.582 17.787 19.000 -1.052 0.000 0.818 18 A HN 0.156 nan 8.150 nan 0.000 0.443 19 L N -0.849 120.357 121.223 -0.029 0.000 2.083 19 L HA -0.175 4.038 4.340 -0.212 0.000 0.209 19 L C 3.001 179.917 176.870 0.077 0.000 1.083 19 L CA 0.963 55.893 54.840 0.149 0.000 0.752 19 L CB -0.439 41.761 42.059 0.235 0.000 0.899 19 L HN 0.437 nan 8.230 nan 0.000 0.433 20 A N -0.152 122.681 122.820 0.023 0.000 2.015 20 A HA -0.137 4.056 4.320 -0.212 0.000 0.219 20 A C 2.358 179.942 177.584 0.001 0.000 1.163 20 A CA 1.176 53.221 52.037 0.012 0.000 0.646 20 A CB -0.273 18.724 19.000 -0.004 0.000 0.806 20 A HN 0.353 nan 8.150 nan 0.000 0.448 21 R N -1.387 119.100 120.500 -0.021 0.000 2.074 21 R HA 0.130 4.343 4.340 -0.212 0.000 0.218 21 R C 1.605 177.905 176.300 0.000 0.000 1.137 21 R CA 1.376 57.461 56.100 -0.025 0.000 0.998 21 R CB -0.084 30.180 30.300 -0.060 0.000 0.895 21 R HN 0.395 nan 8.270 nan 0.000 0.442 22 S N -0.626 115.080 115.700 0.010 0.000 2.559 22 S HA 0.226 4.569 4.470 -0.212 0.000 0.226 22 S C 0.845 175.521 174.600 0.125 0.000 1.030 22 S CA 0.219 58.454 58.200 0.059 0.000 0.956 22 S CB 1.240 64.472 63.200 0.054 0.000 0.900 22 S HN 0.617 nan 8.310 nan 0.000 0.510 23 G N 2.737 111.628 108.800 0.151 0.000 2.685 23 G HA2 -0.464 3.369 3.960 -0.212 0.000 0.329 23 G HA3 -0.464 3.369 3.960 -0.212 0.000 0.329 23 G C 0.780 175.819 174.900 0.231 0.000 1.271 23 G CA 1.103 46.319 45.100 0.193 0.000 1.003 23 G HN 0.447 nan 8.290 nan 0.000 0.549 24 E N 0.819 121.137 120.200 0.196 0.000 2.160 24 E HA -0.100 4.123 4.350 -0.212 0.000 0.195 24 E C 2.349 179.027 176.600 0.128 0.000 0.991 24 E CA 1.919 58.432 56.400 0.189 0.000 0.810 24 E CB -0.280 29.529 29.700 0.182 0.000 0.742 24 E HN 0.462 nan 8.360 nan 0.000 0.466 25 N N -0.382 118.397 118.700 0.131 0.000 2.166 25 N HA -0.154 4.459 4.740 -0.212 0.000 0.186 25 N C 1.512 177.107 175.510 0.142 0.000 1.019 25 N CA 1.054 54.174 53.050 0.116 0.000 0.856 25 N CB -0.411 38.141 38.487 0.108 0.000 0.993 25 N HN 0.253 nan 8.380 nan 0.000 0.426 26 F N 1.790 121.747 119.950 0.010 0.000 2.098 26 F HA 0.105 4.496 4.527 -0.226 0.000 0.294 26 F C 2.240 178.003 175.800 -0.062 0.000 1.107 26 F CA 1.070 59.057 58.000 -0.021 0.000 1.234 26 F CB -0.706 38.281 39.000 -0.022 0.000 1.002 26 F HN -0.000 nan 8.300 nan 0.000 0.472 27 A N 0.747 123.408 122.820 -0.266 0.000 1.940 27 A HA -0.200 3.993 4.320 -0.212 0.000 0.219 27 A C 2.353 179.697 177.584 -0.400 0.000 1.176 27 A CA 1.757 53.467 52.037 -0.546 0.000 0.631 27 A CB -0.771 17.886 19.000 -0.571 0.000 0.814 27 A HN 0.477 nan 8.150 nan 0.000 0.446 28 R N -0.934 119.467 120.500 -0.165 0.000 2.189 28 R HA -0.009 4.204 4.340 -0.212 0.000 0.218 28 R C 2.292 178.641 176.300 0.082 0.000 1.074 28 R CA 0.950 57.033 56.100 -0.029 0.000 0.991 28 R CB -0.181 30.146 30.300 0.045 0.000 0.883 28 R HN 0.516 nan 8.270 nan 0.000 0.457 29 R N 0.093 120.560 120.500 -0.055 0.000 2.120 29 R HA -0.056 4.157 4.340 -0.212 0.000 0.234 29 R C 1.814 178.040 176.300 -0.123 0.000 1.123 29 R CA 0.994 57.043 56.100 -0.086 0.000 0.975 29 R CB -0.014 30.233 30.300 -0.089 0.000 0.866 29 R HN 0.143 nan 8.270 nan 0.000 0.446 30 I N 0.369 120.783 120.570 -0.261 0.000 2.628 30 I HA 0.050 4.093 4.170 -0.212 0.000 0.255 30 I C 0.956 177.071 176.117 -0.003 0.000 1.119 30 I CA 0.653 61.750 61.300 -0.338 0.000 1.448 30 I CB -0.456 37.189 38.000 -0.591 0.000 1.133 30 I HN 0.009 nan 8.210 nan 0.000 0.438 31 L N 1.637 122.820 121.223 -0.066 0.000 2.309 31 L HA 0.297 4.510 4.340 -0.212 0.000 0.282 31 L C 0.685 177.443 176.870 -0.186 0.000 1.036 31 L CA -0.550 54.240 54.840 -0.082 0.000 0.806 31 L CB 1.434 43.370 42.059 -0.204 0.000 1.220 31 L HN 0.170 nan 8.230 nan 0.000 0.429 32 T N -2.828 111.582 114.554 -0.240 0.000 2.856 32 T HA 0.028 4.251 4.350 -0.212 0.000 0.306 32 T C 0.803 175.351 174.700 -0.253 0.000 1.062 32 T CA -0.700 61.141 62.100 -0.431 0.000 1.083 32 T CB 0.932 69.658 68.868 -0.237 0.000 0.984 32 T HN 0.515 nan 8.240 nan 0.000 0.542 33 D N 0.968 121.230 120.400 -0.229 0.000 2.158 33 D HA -0.155 4.358 4.640 -0.212 0.000 0.197 33 D C 2.390 178.652 176.300 -0.064 0.000 0.995 33 D CA 1.928 55.863 54.000 -0.107 0.000 0.846 33 D CB -0.457 40.302 40.800 -0.068 0.000 0.941 33 D HN 0.779 nan 8.370 nan 0.000 0.456 34 S N 0.299 115.962 115.700 -0.061 0.000 2.402 34 S HA -0.119 4.224 4.470 -0.212 0.000 0.229 34 S C 1.743 176.346 174.600 0.005 0.000 1.021 34 S CA 0.718 58.906 58.200 -0.019 0.000 0.974 34 S CB -0.267 62.924 63.200 -0.014 0.000 0.800 34 S HN 0.279 nan 8.310 nan 0.000 0.484 35 E N 0.989 121.188 120.200 -0.001 0.000 2.358 35 E HA 0.152 4.375 4.350 -0.212 0.000 0.195 35 E C 1.825 178.445 176.600 0.034 0.000 1.010 35 E CA 0.391 56.831 56.400 0.067 0.000 0.856 35 E CB -0.279 29.473 29.700 0.086 0.000 0.795 35 E HN 0.501 nan 8.360 nan 0.000 0.504 36 L N 1.007 122.188 121.223 -0.070 0.000 2.131 36 L HA -0.192 4.021 4.340 -0.212 0.000 0.210 36 L C 2.190 178.919 176.870 -0.234 0.000 1.092 36 L CA 1.123 55.832 54.840 -0.219 0.000 0.759 36 L CB -0.264 41.660 42.059 -0.224 0.000 0.903 36 L HN 0.170 nan 8.230 nan 0.000 0.435 37 E N -0.248 119.923 120.200 -0.048 0.000 2.038 37 E HA -0.284 3.939 4.350 -0.212 0.000 0.195 37 E C 2.207 178.797 176.600 -0.016 0.000 1.000 37 E CA 1.359 57.770 56.400 0.018 0.000 0.803 37 E CB -0.117 29.608 29.700 0.041 0.000 0.750 37 E HN 0.570 nan 8.360 nan 0.000 0.448 38 Q N -0.226 119.573 119.800 -0.001 0.000 2.119 38 Q HA -0.159 4.054 4.340 -0.212 0.000 0.201 38 Q C 2.104 177.894 176.000 -0.350 0.000 0.972 38 Q CA 1.091 56.882 55.803 -0.020 0.000 0.847 38 Q CB -0.202 28.665 28.738 0.216 0.000 0.903 38 Q HN 0.263 nan 8.270 nan 0.000 0.433 39 F N 1.204 120.724 119.950 -0.715 0.000 2.102 39 F HA -0.233 4.291 4.527 -0.005 0.000 0.298 39 F C 2.128 177.605 175.800 -0.540 0.000 1.105 39 F CA 1.594 58.916 58.000 -1.131 0.000 1.239 39 F CB -0.244 38.291 39.000 -0.776 0.000 0.991 39 F HN 0.115 nan 8.300 nan 0.000 0.474 40 H N 0.114 118.962 119.070 -0.369 0.000 2.422 40 H HA 0.001 4.407 4.556 -0.249 0.000 0.298 40 H C 2.298 177.430 175.328 -0.327 0.000 1.098 40 H CA 1.089 56.922 56.048 -0.359 0.000 1.315 40 H CB -0.949 28.739 29.762 -0.123 0.000 1.382 40 H HN 0.418 nan 8.280 nan 0.000 0.523 41 A N 0.298 123.028 122.820 -0.151 0.000 2.119 41 A HA -0.004 4.189 4.320 -0.212 0.000 0.216 41 A C 1.670 179.152 177.584 -0.169 0.000 1.152 41 A CA 0.379 52.341 52.037 -0.125 0.000 0.708 41 A CB -0.163 18.796 19.000 -0.069 0.000 0.805 41 A HN 0.264 nan 8.150 nan 0.000 0.460 42 S N -0.340 115.186 115.700 -0.290 0.000 2.579 42 S HA 0.189 4.532 4.470 -0.212 0.000 0.275 42 S C 0.743 175.232 174.600 -0.185 0.000 1.345 42 S CA -0.144 57.919 58.200 -0.227 0.000 1.031 42 S CB 0.446 63.453 63.200 -0.322 0.000 0.892 42 S HN 0.430 nan 8.310 nan 0.000 0.529 43 K N 2.071 122.414 120.400 -0.096 0.000 2.373 43 K HA 0.179 4.372 4.320 -0.212 0.000 0.202 43 K C -0.083 176.489 176.600 -0.047 0.000 1.025 43 K CA 0.100 56.342 56.287 -0.076 0.000 1.115 43 K CB 0.451 32.922 32.500 -0.049 0.000 0.858 43 K HN 0.603 nan 8.250 nan 0.000 0.525 44 Q N 0.670 120.455 119.800 -0.025 0.000 2.928 44 Q HA 0.159 4.372 4.340 -0.212 0.000 0.353 44 Q C 0.176 176.219 176.000 0.071 0.000 0.870 44 Q CA -0.102 55.716 55.803 0.024 0.000 0.963 44 Q CB 1.198 29.968 28.738 0.052 0.000 1.419 44 Q HN 0.168 nan 8.270 nan 0.000 0.396 45 Q N -0.147 119.650 119.800 -0.004 0.000 2.124 45 Q HA -0.143 4.069 4.340 -0.212 0.000 0.202 45 Q C 1.925 178.121 176.000 0.326 0.000 0.977 45 Q CA 1.579 57.403 55.803 0.035 0.000 0.850 45 Q CB 0.085 28.632 28.738 -0.319 0.000 0.901 45 Q HN 0.652 nan 8.270 nan 0.000 0.429 46 G N 1.177 110.105 108.800 0.212 0.000 2.421 46 G HA2 -0.270 3.563 3.960 -0.212 0.000 0.216 46 G HA3 -0.270 3.563 3.960 -0.212 0.000 0.216 46 G C 1.343 176.359 174.900 0.193 0.000 1.171 46 G CA 0.600 45.822 45.100 0.204 0.000 0.775 46 G HN 0.215 nan 8.290 nan 0.000 0.543 47 R N -0.666 119.930 120.500 0.161 0.000 2.073 47 R HA -0.008 4.205 4.340 -0.212 0.000 0.234 47 R C 2.349 178.769 176.300 0.201 0.000 1.134 47 R CA 1.233 57.416 56.100 0.138 0.000 0.952 47 R CB -0.744 29.612 30.300 0.094 0.000 0.850 47 R HN 0.415 nan 8.270 nan 0.000 0.433 48 F N 1.666 121.688 119.950 0.119 0.000 2.065 48 F HA -0.274 4.153 4.527 -0.166 0.000 0.298 48 F C 2.139 178.038 175.800 0.165 0.000 1.112 48 F CA 1.492 59.585 58.000 0.155 0.000 1.212 48 F CB -0.211 38.913 39.000 0.208 0.000 0.975 48 F HN -0.043 nan 8.300 nan 0.000 0.476 49 L N 0.565 122.106 121.223 0.530 0.000 2.093 49 L HA 0.020 4.233 4.340 -0.212 0.000 0.208 49 L C 2.437 179.407 176.870 0.168 0.000 1.085 49 L CA 1.849 56.868 54.840 0.298 0.000 0.755 49 L CB -1.290 40.888 42.059 0.199 0.000 0.904 49 L HN 0.191 nan 8.230 nan 0.000 0.435 50 A N -0.570 122.345 122.820 0.159 0.000 1.908 50 A HA -0.249 3.944 4.320 -0.212 0.000 0.218 50 A C 2.351 180.023 177.584 0.146 0.000 1.181 50 A CA 1.988 54.103 52.037 0.130 0.000 0.627 50 A CB -0.502 18.550 19.000 0.088 0.000 0.818 50 A HN 0.481 nan 8.150 nan 0.000 0.445 51 K N -0.923 119.525 120.400 0.081 0.000 2.057 51 K HA -0.119 4.074 4.320 -0.212 0.000 0.207 51 K C 2.291 178.902 176.600 0.019 0.000 1.049 51 K CA 1.244 57.551 56.287 0.034 0.000 0.931 51 K CB -0.149 32.331 32.500 -0.034 0.000 0.714 51 K HN 0.241 nan 8.250 nan 0.000 0.440 52 R N 0.074 120.566 120.500 -0.012 0.000 2.092 52 R HA -0.085 4.128 4.340 -0.212 0.000 0.231 52 R C 2.137 178.481 176.300 0.075 0.000 1.119 52 R CA 1.043 57.137 56.100 -0.009 0.000 0.970 52 R CB -0.754 29.529 30.300 -0.028 0.000 0.864 52 R HN 0.228 nan 8.270 nan 0.000 0.440 53 F N 1.598 121.533 119.950 -0.026 0.000 2.069 53 F HA -0.233 4.167 4.527 -0.212 0.000 0.298 53 F C 2.345 178.193 175.800 0.081 0.000 1.113 53 F CA 1.713 59.719 58.000 0.011 0.000 1.214 53 F CB -0.348 38.647 39.000 -0.008 0.000 0.978 53 F HN 0.060 nan 8.300 nan 0.000 0.474 54 A N 0.280 123.256 122.820 0.260 0.000 1.883 54 A HA -0.135 4.058 4.320 -0.212 0.000 0.217 54 A C 2.393 179.977 177.584 -0.000 0.000 1.186 54 A CA 2.032 54.152 52.037 0.138 0.000 0.624 54 A CB -1.635 17.451 19.000 0.142 0.000 0.822 54 A HN 0.516 nan 8.150 nan 0.000 0.444 55 A N -0.328 122.484 122.820 -0.014 0.000 1.908 55 A HA -0.187 4.006 4.320 -0.212 0.000 0.218 55 A C 2.136 179.621 177.584 -0.166 0.000 1.181 55 A CA 1.922 53.916 52.037 -0.071 0.000 0.627 55 A CB -0.438 18.528 19.000 -0.056 0.000 0.818 55 A HN 0.565 nan 8.150 nan 0.000 0.445 56 K N -0.459 119.843 120.400 -0.163 0.000 2.057 56 K HA -0.097 4.096 4.320 -0.212 0.000 0.206 56 K C 2.006 178.268 176.600 -0.564 0.000 1.050 56 K CA 1.330 57.411 56.287 -0.343 0.000 0.935 56 K CB -0.165 32.339 32.500 0.007 0.000 0.715 56 K HN 0.566 nan 8.250 nan 0.000 0.439 57 E N 0.735 120.716 120.200 -0.364 0.000 2.077 57 E HA -0.195 4.028 4.350 -0.212 0.000 0.193 57 E C 2.132 178.552 176.600 -0.299 0.000 0.989 57 E CA 1.109 57.293 56.400 -0.360 0.000 0.800 57 E CB -0.129 29.423 29.700 -0.246 0.000 0.746 57 E HN 0.309 nan 8.360 nan 0.000 0.452 58 A N 1.710 124.397 122.820 -0.222 0.000 1.908 58 A HA -0.159 4.034 4.320 -0.212 0.000 0.218 58 A C 2.433 179.877 177.584 -0.233 0.000 1.181 58 A CA 1.927 53.862 52.037 -0.170 0.000 0.627 58 A CB -0.628 18.309 19.000 -0.105 0.000 0.818 58 A HN 0.297 nan 8.150 nan 0.000 0.445 59 A N 0.244 122.840 122.820 -0.372 0.000 1.933 59 A HA -0.097 4.096 4.320 -0.212 0.000 0.218 59 A C 2.514 179.830 177.584 -0.447 0.000 1.175 59 A CA 2.377 54.160 52.037 -0.423 0.000 0.628 59 A CB -0.980 17.657 19.000 -0.605 0.000 0.814 59 A HN 1.065 nan 8.150 nan 0.000 0.444 60 S N -0.178 115.118 115.700 -0.673 0.000 2.402 60 S HA -0.139 4.204 4.470 -0.212 0.000 0.229 60 S C 1.795 176.308 174.600 -0.146 0.000 1.021 60 S CA 1.424 59.424 58.200 -0.334 0.000 0.974 60 S CB -0.295 62.676 63.200 -0.380 0.000 0.800 60 S HN 0.619 nan 8.310 nan 0.000 0.484 61 K N 1.426 121.728 120.400 -0.164 0.000 2.116 61 K HA 0.232 4.425 4.320 -0.212 0.000 0.203 61 K C 2.571 179.136 176.600 -0.058 0.000 1.052 61 K CA 0.913 57.145 56.287 -0.092 0.000 0.952 61 K CB -0.482 31.966 32.500 -0.085 0.000 0.729 61 K HN 0.459 nan 8.250 nan 0.000 0.446 62 A N 1.631 124.412 122.820 -0.065 0.000 1.940 62 A HA -0.146 4.047 4.320 -0.212 0.000 0.219 62 A C 2.076 179.658 177.584 -0.002 0.000 1.176 62 A CA 1.205 53.225 52.037 -0.028 0.000 0.631 62 A CB -0.614 18.370 19.000 -0.026 0.000 0.814 62 A HN 0.191 nan 8.150 nan 0.000 0.446 63 L N -1.797 119.434 121.223 0.014 0.000 2.141 63 L HA -0.032 4.181 4.340 -0.212 0.000 0.209 63 L C 1.915 178.795 176.870 0.017 0.000 1.094 63 L CA 1.152 56.017 54.840 0.042 0.000 0.763 63 L CB -0.272 41.849 42.059 0.104 0.000 0.908 63 L HN 0.656 nan 8.230 nan 0.000 0.437 64 G N -1.249 107.551 108.800 0.000 0.000 2.159 64 G HA2 -0.291 3.542 3.960 -0.212 0.000 0.227 64 G HA3 -0.291 3.542 3.960 -0.212 0.000 0.227 64 G C 0.784 175.679 174.900 -0.009 0.000 0.986 64 G CA 0.648 45.744 45.100 -0.007 0.000 0.651 64 G HN 0.372 nan 8.290 nan 0.000 0.523 65 T N -2.160 112.391 114.554 -0.006 0.000 3.000 65 T HA 0.527 4.750 4.350 -0.212 0.000 0.248 65 T C 2.148 176.831 174.700 -0.029 0.000 1.034 65 T CA 1.493 63.586 62.100 -0.011 0.000 1.060 65 T CB 0.758 69.626 68.868 0.000 0.000 0.983 65 T HN 2.281 nan 8.240 nan 0.000 0.482 66 G N 2.179 110.951 108.800 -0.048 0.000 2.697 66 G HA2 -0.135 3.698 3.960 -0.212 0.000 0.240 66 G HA3 -0.135 3.698 3.960 -0.212 0.000 0.240 66 G C -0.430 174.405 174.900 -0.108 0.000 1.346 66 G CA -0.309 44.736 45.100 -0.091 0.000 0.887 66 G HN 0.516 nan 8.290 nan 0.000 0.569 67 I N 2.236 122.704 120.570 -0.170 0.000 2.256 67 I HA 0.591 4.634 4.170 -0.212 0.000 0.294 67 I C 0.958 177.010 176.117 -0.108 0.000 1.127 67 I CA 0.943 62.115 61.300 -0.213 0.000 1.247 67 I CB -0.862 36.874 38.000 -0.441 0.000 1.460 67 I HN 1.503 nan 8.210 nan 0.000 0.511 68 A N 5.133 127.911 122.820 -0.069 0.000 2.490 68 A HA 0.503 4.695 4.320 -0.212 0.000 0.292 68 A C -0.312 177.253 177.584 -0.032 0.000 1.047 68 A CA -0.472 51.541 52.037 -0.039 0.000 0.632 68 A CB 0.889 19.871 19.000 -0.031 0.000 1.323 68 A HN 0.388 nan 8.150 nan 0.000 0.448 69 Q N -1.130 118.656 119.800 -0.023 0.000 2.481 69 Q HA -0.239 3.974 4.340 -0.212 0.000 0.272 69 Q C 1.172 177.156 176.000 -0.026 0.000 1.157 69 Q CA 2.433 58.224 55.803 -0.021 0.000 0.935 69 Q CB -2.262 26.465 28.738 -0.019 0.000 1.338 69 Q HN 2.886 nan 8.270 nan 0.000 0.494 70 G N -2.296 106.486 108.800 -0.029 0.000 2.225 70 G HA2 -0.339 3.494 3.960 -0.212 0.000 0.254 70 G HA3 -0.339 3.494 3.960 -0.212 0.000 0.254 70 G C 0.242 175.111 174.900 -0.051 0.000 0.988 70 G CA 0.091 45.170 45.100 -0.035 0.000 0.625 70 G HN 0.434 nan 8.290 nan 0.000 0.527 71 V N 2.550 122.432 119.914 -0.054 0.000 2.508 71 V HA 0.595 4.588 4.120 -0.212 0.000 0.281 71 V C 1.015 177.063 176.094 -0.076 0.000 1.041 71 V CA 0.689 62.947 62.300 -0.071 0.000 1.016 71 V CB 1.013 32.819 31.823 -0.028 0.000 0.984 71 V HN 0.837 nan 8.190 nan 0.000 0.478 72 T N 0.978 115.479 114.554 -0.089 0.000 2.883 72 T HA 0.523 4.745 4.350 -0.212 0.000 0.284 72 T C 0.633 175.324 174.700 -0.014 0.000 1.041 72 T CA -0.513 61.537 62.100 -0.083 0.000 1.007 72 T CB 1.044 69.873 68.868 -0.065 0.000 1.220 72 T HN 0.131 nan 8.240 nan 0.000 0.552 73 F N 0.117 120.102 119.950 0.058 0.000 2.216 73 F HA 0.038 4.443 4.527 -0.203 0.000 0.300 73 F C 2.503 178.454 175.800 0.252 0.000 1.085 73 F CA 1.377 59.474 58.000 0.161 0.000 1.326 73 F CB -0.727 38.295 39.000 0.037 0.000 1.027 73 F HN 0.722 nan 8.300 nan 0.000 0.497 74 H N -1.243 117.931 119.070 0.173 0.000 2.559 74 H HA -0.088 4.340 4.556 -0.213 0.000 0.273 74 H C 0.895 176.189 175.328 -0.056 0.000 1.000 74 H CA 0.296 56.380 56.048 0.060 0.000 1.195 74 H CB -0.014 29.764 29.762 0.027 0.000 1.368 74 H HN 0.168 nan 8.280 nan 0.000 0.592 75 D N 0.111 120.458 120.400 -0.088 0.000 2.349 75 D HA -0.004 4.509 4.640 -0.212 0.000 0.224 75 D C -0.503 175.371 176.300 -0.711 0.000 1.029 75 D CA 0.596 54.316 54.000 -0.466 0.000 0.879 75 D CB 0.115 40.477 40.800 -0.729 0.000 0.906 75 D HN 0.202 nan 8.370 nan 0.000 0.528 76 F N -0.094 119.867 119.950 0.020 0.000 2.518 76 F HA 0.364 4.762 4.527 -0.214 0.000 0.323 76 F C 0.360 176.165 175.800 0.008 0.000 1.129 76 F CA -0.800 57.199 58.000 -0.002 0.000 0.920 76 F CB 1.945 40.936 39.000 -0.016 0.000 1.160 76 F HN -0.488 nan 8.300 nan 0.000 0.440 77 T N 4.576 119.204 114.554 0.124 0.000 2.807 77 T HA 0.640 4.863 4.350 -0.212 0.000 0.279 77 T C -0.512 174.210 174.700 0.037 0.000 0.993 77 T CA -0.407 61.732 62.100 0.065 0.000 0.970 77 T CB 1.176 70.056 68.868 0.019 0.000 0.950 77 T HN 0.213 nan 8.240 nan 0.000 0.441 78 I N 3.476 124.055 120.570 0.015 0.000 2.336 78 I HA 0.465 4.508 4.170 -0.212 0.000 0.292 78 I C 0.720 176.789 176.117 -0.080 0.000 0.991 78 I CA 0.061 61.322 61.300 -0.064 0.000 1.227 78 I CB 1.456 39.401 38.000 -0.092 0.000 1.366 78 I HN 0.751 nan 8.210 nan 0.000 0.466 79 S N 4.026 119.630 115.700 -0.159 0.000 2.874 79 S HA 0.752 5.095 4.470 -0.212 0.000 0.318 79 S C -0.861 173.513 174.600 -0.377 0.000 1.109 79 S CA -0.807 57.333 58.200 -0.100 0.000 0.878 79 S CB 1.531 64.729 63.200 -0.004 0.000 1.307 79 S HN 0.566 nan 8.310 nan 0.000 0.592 80 H N 0.049 119.128 119.070 0.016 0.000 2.996 80 H HA 0.545 4.974 4.556 -0.212 0.000 0.368 80 H C -1.202 174.134 175.328 0.014 0.000 1.185 80 H CA -0.547 55.508 56.048 0.012 0.000 1.160 80 H CB 1.267 31.038 29.762 0.016 0.000 1.820 80 H HN 0.816 nan 8.280 nan 0.000 0.547 81 D N 0.271 120.743 120.400 0.120 0.000 2.478 81 D HA 0.059 4.571 4.640 -0.212 0.000 0.269 81 D C 1.089 177.437 176.300 0.080 0.000 1.232 81 D CA -0.768 53.278 54.000 0.076 0.000 1.059 81 D CB 0.811 41.638 40.800 0.046 0.000 1.104 81 D HN 0.688 nan 8.370 nan 0.000 0.566 82 K N -0.580 119.851 120.400 0.052 0.000 2.280 82 K HA -0.054 4.139 4.320 -0.212 0.000 0.202 82 K C 1.581 178.204 176.600 0.038 0.000 1.047 82 K CA 1.063 57.375 56.287 0.041 0.000 0.942 82 K CB -0.401 32.117 32.500 0.030 0.000 0.739 82 K HN 0.383 nan 8.250 nan 0.000 0.457 83 L N 0.107 121.356 121.223 0.043 0.000 2.592 83 L HA 0.233 4.446 4.340 -0.212 0.000 0.227 83 L C 1.021 177.918 176.870 0.045 0.000 1.127 83 L CA 0.418 55.280 54.840 0.037 0.000 0.884 83 L CB 0.191 42.270 42.059 0.034 0.000 1.065 83 L HN 0.657 nan 8.230 nan 0.000 0.457 84 G N 0.616 109.458 108.800 0.070 0.000 2.179 84 G HA2 -0.283 3.550 3.960 -0.212 0.000 0.220 84 G HA3 -0.283 3.550 3.960 -0.212 0.000 0.220 84 G C 0.342 175.350 174.900 0.180 0.000 0.990 84 G CA -0.097 45.057 45.100 0.090 0.000 0.646 84 G HN 0.316 nan 8.290 nan 0.000 0.517 85 K N 2.097 122.574 120.400 0.128 0.000 2.451 85 K HA 0.344 4.537 4.320 -0.212 0.000 0.280 85 K C -1.952 174.696 176.600 0.081 0.000 1.020 85 K CA -1.002 55.346 56.287 0.101 0.000 1.008 85 K CB 0.802 33.336 32.500 0.057 0.000 0.917 85 K HN 0.166 nan 8.250 nan 0.000 0.478 86 P HA 0.158 nan 4.420 nan 0.000 0.279 86 P C -1.020 176.171 177.300 -0.182 0.000 1.239 86 P CA -0.162 62.783 63.100 -0.257 0.000 0.789 86 P CB 0.833 32.426 31.700 -0.179 0.000 0.933 87 L N 2.505 123.584 121.223 -0.240 0.000 2.381 87 L HA 0.565 4.778 4.340 -0.212 0.000 0.268 87 L C -0.283 176.516 176.870 -0.118 0.000 0.997 87 L CA -1.193 53.567 54.840 -0.134 0.000 0.818 87 L CB 2.101 44.101 42.059 -0.098 0.000 1.310 87 L HN 0.226 nan 8.230 nan 0.000 0.416 88 L N 3.750 124.930 121.223 -0.072 0.000 2.333 88 L HA 0.642 4.855 4.340 -0.212 0.000 0.280 88 L C -1.054 175.809 176.870 -0.011 0.000 1.004 88 L CA -0.115 54.710 54.840 -0.026 0.000 0.820 88 L CB 1.324 43.381 42.059 -0.004 0.000 1.247 88 L HN 0.322 nan 8.230 nan 0.000 0.416 89 I N 5.974 126.548 120.570 0.007 0.000 2.433 89 I HA 0.399 4.442 4.170 -0.212 0.000 0.292 89 I C -0.299 175.815 176.117 -0.004 0.000 1.001 89 I CA -0.495 60.801 61.300 -0.006 0.000 1.119 89 I CB 1.798 39.787 38.000 -0.018 0.000 1.289 89 I HN 0.584 nan 8.210 nan 0.000 0.438 90 L N 5.064 126.267 121.223 -0.035 0.000 2.360 90 L HA 0.672 4.885 4.340 -0.212 0.000 0.271 90 L C 0.408 177.201 176.870 -0.128 0.000 1.057 90 L CA -0.312 54.464 54.840 -0.106 0.000 0.803 90 L CB 1.747 43.751 42.059 -0.092 0.000 1.207 90 L HN 0.771 nan 8.230 nan 0.000 0.445 91 S N -0.259 115.321 115.700 -0.201 0.000 2.705 91 S HA 0.866 5.209 4.470 -0.212 0.000 0.280 91 S C 0.002 174.495 174.600 -0.178 0.000 1.174 91 S CA -0.221 57.890 58.200 -0.148 0.000 0.823 91 S CB 1.413 64.548 63.200 -0.108 0.000 1.162 91 S HN 1.183 nan 8.310 nan 0.000 0.487 92 G N 1.337 110.065 108.800 -0.119 0.000 2.582 92 G HA2 -0.360 3.473 3.960 -0.212 0.000 0.288 92 G HA3 -0.360 3.473 3.960 -0.212 0.000 0.288 92 G C 0.647 175.477 174.900 -0.116 0.000 1.247 92 G CA 1.126 46.162 45.100 -0.107 0.000 0.972 92 G HN 1.032 nan 8.290 nan 0.000 0.557 93 Q N -0.036 119.694 119.800 -0.117 0.000 2.135 93 Q HA 0.117 4.330 4.340 -0.212 0.000 0.204 93 Q C 3.103 179.030 176.000 -0.120 0.000 0.981 93 Q CA 3.335 59.078 55.803 -0.100 0.000 0.856 93 Q CB -0.870 27.817 28.738 -0.085 0.000 0.902 93 Q HN 1.245 nan 8.270 nan 0.000 0.425 94 A N -0.092 122.604 122.820 -0.206 0.000 1.908 94 A HA -0.123 4.070 4.320 -0.212 0.000 0.218 94 A C 2.233 179.737 177.584 -0.133 0.000 1.181 94 A CA 1.958 53.864 52.037 -0.218 0.000 0.627 94 A CB -1.078 17.596 19.000 -0.542 0.000 0.818 94 A HN 0.461 nan 8.150 nan 0.000 0.445 95 A N -0.634 122.102 122.820 -0.140 0.000 1.930 95 A HA -0.103 4.090 4.320 -0.212 0.000 0.217 95 A C 1.953 179.501 177.584 -0.061 0.000 1.175 95 A CA 1.532 53.516 52.037 -0.088 0.000 0.627 95 A CB -0.385 18.563 19.000 -0.086 0.000 0.815 95 A HN 0.482 nan 8.150 nan 0.000 0.443 96 E N 0.240 120.403 120.200 -0.062 0.000 2.051 96 E HA -0.168 4.055 4.350 -0.212 0.000 0.192 96 E C 2.086 178.666 176.600 -0.035 0.000 0.991 96 E CA 1.207 57.581 56.400 -0.044 0.000 0.799 96 E CB -0.479 29.195 29.700 -0.044 0.000 0.748 96 E HN 0.676 nan 8.360 nan 0.000 0.449 97 L N 0.533 121.734 121.223 -0.036 0.000 2.056 97 L HA -0.138 4.075 4.340 -0.212 0.000 0.207 97 L C 2.635 179.496 176.870 -0.015 0.000 1.078 97 L CA 1.121 55.947 54.840 -0.023 0.000 0.749 97 L CB -0.592 41.456 42.059 -0.019 0.000 0.901 97 L HN 0.056 nan 8.230 nan 0.000 0.433 98 A N -0.725 122.085 122.820 -0.017 0.000 1.908 98 A HA -0.264 3.929 4.320 -0.212 0.000 0.218 98 A C 2.559 180.135 177.584 -0.012 0.000 1.181 98 A CA 2.179 54.210 52.037 -0.009 0.000 0.627 98 A CB -0.772 18.222 19.000 -0.010 0.000 0.818 98 A HN 0.383 nan 8.150 nan 0.000 0.445 99 S N -0.667 115.022 115.700 -0.019 0.000 2.356 99 S HA -0.251 4.092 4.470 -0.212 0.000 0.223 99 S C 2.138 176.730 174.600 -0.013 0.000 1.032 99 S CA 1.806 59.995 58.200 -0.017 0.000 1.005 99 S CB -0.402 62.786 63.200 -0.021 0.000 0.867 99 S HN 0.693 nan 8.310 nan 0.000 0.449 100 Q N 0.098 119.890 119.800 -0.013 0.000 2.170 100 Q HA 0.045 4.258 4.340 -0.212 0.000 0.203 100 Q C 1.958 177.954 176.000 -0.007 0.000 0.976 100 Q CA 1.162 56.959 55.803 -0.010 0.000 0.858 100 Q CB -0.229 28.502 28.738 -0.011 0.000 0.907 100 Q HN 0.523 nan 8.270 nan 0.000 0.433 101 L N 0.269 121.488 121.223 -0.006 0.000 2.599 101 L HA -0.022 4.191 4.340 -0.212 0.000 0.230 101 L C 0.207 177.076 176.870 -0.001 0.000 1.141 101 L CA 0.244 55.083 54.840 -0.002 0.000 0.877 101 L CB -0.074 41.986 42.059 0.001 0.000 1.009 101 L HN 0.289 nan 8.230 nan 0.000 0.447 102 Q N -1.039 118.759 119.800 -0.003 0.000 2.502 102 Q HA -0.163 4.050 4.340 -0.212 0.000 0.273 102 Q C -0.144 175.855 176.000 -0.001 0.000 1.127 102 Q CA -0.035 55.767 55.803 -0.003 0.000 0.952 102 Q CB -2.099 26.639 28.738 -0.001 0.000 1.333 102 Q HN 0.238 nan 8.270 nan 0.000 0.494 103 V N 0.973 120.886 119.914 -0.001 0.000 2.529 103 V HA -0.068 3.925 4.120 -0.212 0.000 0.292 103 V C 1.356 177.446 176.094 -0.007 0.000 1.028 103 V CA 1.226 63.526 62.300 -0.000 0.000 1.074 103 V CB 1.132 32.955 31.823 0.000 0.000 0.958 103 V HN 0.325 nan 8.190 nan 0.000 0.481 104 E N 2.709 122.905 120.200 -0.005 0.000 2.508 104 E HA 0.210 4.433 4.350 -0.212 0.000 0.217 104 E C -0.146 176.437 176.600 -0.028 0.000 0.896 104 E CA -0.015 56.377 56.400 -0.012 0.000 1.118 104 E CB 0.627 30.326 29.700 -0.003 0.000 1.133 104 E HN 0.698 nan 8.360 nan 0.000 0.526 105 N N 0.780 119.460 118.700 -0.033 0.000 2.336 105 N HA 0.383 4.996 4.740 -0.212 0.000 0.290 105 N C -1.180 174.229 175.510 -0.168 0.000 1.058 105 N CA -0.302 52.686 53.050 -0.103 0.000 0.865 105 N CB 2.409 40.877 38.487 -0.033 0.000 1.581 105 N HN -0.075 nan 8.380 nan 0.000 0.480 106 I N 1.821 122.201 120.570 -0.316 0.000 2.465 106 I HA 0.316 4.359 4.170 -0.212 0.000 0.291 106 I C -0.811 175.015 176.117 -0.486 0.000 1.014 106 I CA -0.598 60.550 61.300 -0.253 0.000 1.093 106 I CB 1.370 39.299 38.000 -0.119 0.000 1.267 106 I HN 0.377 nan 8.210 nan 0.000 0.431 107 H N 5.536 124.601 119.070 -0.009 0.000 2.538 107 H HA 0.714 5.143 4.556 -0.212 0.000 0.353 107 H C -1.153 174.162 175.328 -0.021 0.000 1.109 107 H CA -0.726 55.314 56.048 -0.014 0.000 1.192 107 H CB 2.295 32.051 29.762 -0.011 0.000 1.555 107 H HN 0.381 nan 8.280 nan 0.000 0.518 108 L N 1.600 122.866 121.223 0.072 0.000 2.431 108 L HA 0.698 4.911 4.340 -0.212 0.000 0.266 108 L C -0.982 175.901 176.870 0.021 0.000 0.978 108 L CA -0.201 54.651 54.840 0.021 0.000 0.822 108 L CB 2.231 44.274 42.059 -0.026 0.000 1.310 108 L HN 0.589 nan 8.230 nan 0.000 0.409 109 S N 4.562 120.271 115.700 0.015 0.000 2.548 109 S HA 0.876 5.219 4.470 -0.212 0.000 0.286 109 S C -1.082 173.525 174.600 0.011 0.000 1.098 109 S CA -0.544 57.666 58.200 0.016 0.000 0.930 109 S CB 1.041 64.253 63.200 0.021 0.000 1.070 109 S HN 0.598 nan 8.310 nan 0.000 0.480 110 I N 2.139 122.720 120.570 0.018 0.000 2.730 110 I HA 0.608 4.651 4.170 -0.212 0.000 0.298 110 I C -0.513 175.622 176.117 0.031 0.000 1.089 110 I CA -0.554 60.759 61.300 0.022 0.000 1.041 110 I CB 2.383 40.394 38.000 0.017 0.000 1.235 110 I HN 0.581 nan 8.210 nan 0.000 0.423 111 S N 3.239 118.961 115.700 0.037 0.000 2.541 111 S HA 0.649 4.992 4.470 -0.212 0.000 0.271 111 S C -2.175 172.458 174.600 0.056 0.000 1.133 111 S CA -0.630 57.595 58.200 0.042 0.000 0.876 111 S CB 1.637 64.861 63.200 0.039 0.000 1.105 111 S HN 0.757 nan 8.310 nan 0.000 0.470 112 D N 1.676 122.108 120.400 0.054 0.000 2.596 112 D HA 0.598 5.111 4.640 -0.212 0.000 0.234 112 D C -0.424 175.914 176.300 0.063 0.000 1.181 112 D CA -0.506 53.535 54.000 0.069 0.000 0.856 112 D CB 1.310 42.147 40.800 0.060 0.000 1.498 112 D HN 0.408 nan 8.370 nan 0.000 0.446 113 E N -0.122 120.127 120.200 0.081 0.000 2.573 113 E HA 0.289 4.512 4.350 -0.212 0.000 0.218 113 E C 0.917 177.522 176.600 0.009 0.000 0.777 113 E CA -0.803 55.633 56.400 0.060 0.000 0.970 113 E CB 1.687 31.449 29.700 0.103 0.000 1.666 113 E HN 0.481 nan 8.360 nan 0.000 0.384 114 R N -0.197 120.279 120.500 -0.040 0.000 2.091 114 R HA -0.158 4.055 4.340 -0.212 0.000 0.238 114 R C 1.433 177.507 176.300 -0.376 0.000 1.136 114 R CA 1.923 57.889 56.100 -0.223 0.000 0.959 114 R CB -0.093 30.017 30.300 -0.317 0.000 0.856 114 R HN 0.400 nan 8.270 nan 0.000 0.437 115 H N -3.301 115.718 119.070 -0.084 0.000 2.885 115 H HA 0.199 4.629 4.556 -0.209 0.000 0.260 115 H C -0.680 174.300 175.328 -0.579 0.000 0.985 115 H CA -0.008 55.835 56.048 -0.341 0.000 1.210 115 H CB 0.719 30.201 29.762 -0.467 0.000 1.466 115 H HN 0.036 nan 8.280 nan 0.000 0.493 116 Y N -0.177 120.194 120.300 0.118 0.000 2.477 116 Y HA 0.661 5.086 4.550 -0.207 0.000 0.347 116 Y C -0.187 175.750 175.900 0.062 0.000 0.981 116 Y CA -1.235 56.916 58.100 0.085 0.000 1.033 116 Y CB 1.737 40.244 38.460 0.079 0.000 1.245 116 Y HN 0.041 nan 8.280 nan 0.000 0.455 120 T N 0.716 115.266 114.554 -0.007 0.000 2.893 120 T HA 0.676 4.899 4.350 -0.212 0.000 0.293 120 T C -1.063 173.631 174.700 -0.010 0.000 1.027 120 T CA -0.463 61.630 62.100 -0.012 0.000 0.988 120 T CB 1.685 70.550 68.868 -0.005 0.000 1.043 120 T HN 1.057 nan 8.240 nan 0.000 0.461 121 V N 3.649 123.554 119.914 -0.015 0.000 2.709 121 V HA 0.611 4.604 4.120 -0.212 0.000 0.308 121 V C -0.789 175.316 176.094 0.017 0.000 1.062 121 V CA -0.786 61.513 62.300 -0.002 0.000 0.901 121 V CB 1.898 33.699 31.823 -0.038 0.000 1.003 121 V HN 0.776 nan 8.190 nan 0.000 0.425 122 I N 5.045 125.653 120.570 0.063 0.000 2.498 122 I HA 0.505 4.548 4.170 -0.212 0.000 0.290 122 I C -0.904 175.279 176.117 0.110 0.000 1.032 122 I CA -0.558 60.787 61.300 0.075 0.000 1.073 122 I CB 2.040 40.083 38.000 0.073 0.000 1.251 122 I HN 0.310 nan 8.210 nan 0.000 0.426 123 L N 6.204 127.469 121.223 0.070 0.000 2.307 123 L HA 0.562 4.775 4.340 -0.212 0.000 0.284 123 L C -0.205 176.705 176.870 0.066 0.000 1.023 123 L CA -0.467 54.408 54.840 0.059 0.000 0.810 123 L CB 1.548 43.628 42.059 0.034 0.000 1.231 123 L HN 0.657 nan 8.230 nan 0.000 0.423 124 E N 3.660 123.904 120.200 0.074 0.000 2.317 124 E HA 0.644 4.867 4.350 -0.212 0.000 0.270 124 E C -1.271 175.353 176.600 0.041 0.000 0.885 124 E CA -1.132 55.308 56.400 0.066 0.000 0.760 124 E CB 2.380 32.142 29.700 0.104 0.000 1.227 124 E HN 0.653 nan 8.360 nan 0.000 0.434 125 R N 1.781 122.298 120.500 0.029 0.000 2.828 125 R HA 0.716 4.929 4.340 -0.212 0.000 0.264 125 R C -0.354 175.958 176.300 0.019 0.000 1.022 125 R CA -0.766 55.345 56.100 0.019 0.000 1.021 125 R CB 1.467 31.774 30.300 0.011 0.000 1.163 125 R HN 0.776 nan 8.270 nan 0.000 0.494 126 R N 0.000 120.508 120.500 0.013 0.000 2.786 126 R HA 0.000 4.213 4.340 -0.212 0.000 0.208 126 R CA 0.000 56.107 56.100 0.012 0.000 0.921 126 R CB 0.000 30.306 30.300 0.011 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535