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_G 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 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 V N 1.730 121.654 119.914 0.016 0.000 3.565 3 V HA 0.714 4.866 4.120 0.054 0.000 0.260 3 V C 0.594 176.693 176.094 0.009 0.000 1.231 3 V CA 1.054 63.360 62.300 0.011 0.000 1.100 3 V CB 0.705 32.536 31.823 0.012 0.000 0.807 3 V HN 0.830 nan 8.190 nan 0.000 0.454 4 G N 0.323 109.130 108.800 0.012 0.000 2.732 4 G HA2 0.592 4.585 3.960 0.054 0.000 0.296 4 G HA3 0.592 4.585 3.960 0.054 0.000 0.296 4 G C -2.270 172.633 174.900 0.005 0.000 1.448 4 G CA -0.383 44.721 45.100 0.006 0.000 0.911 4 G HN 0.483 nan 8.290 nan 0.000 0.528 5 L N 1.008 122.228 121.223 -0.005 0.000 2.408 5 L HA 0.969 5.342 4.340 0.054 0.000 0.268 5 L C -0.006 176.851 176.870 -0.022 0.000 0.986 5 L CA -0.259 54.575 54.840 -0.010 0.000 0.820 5 L CB 2.220 44.273 42.059 -0.010 0.000 1.303 5 L HN 1.077 nan 8.230 nan 0.000 0.411 6 G N 1.193 109.975 108.800 -0.030 0.000 2.667 6 G HA2 0.619 4.612 3.960 0.054 0.000 0.298 6 G HA3 0.619 4.612 3.960 0.054 0.000 0.298 6 G C -1.603 173.271 174.900 -0.043 0.000 1.377 6 G CA -0.402 44.670 45.100 -0.047 0.000 0.964 6 G HN 0.679 nan 8.290 nan 0.000 0.493 7 T N -0.348 114.182 114.554 -0.040 0.000 2.900 7 T HA 0.646 5.028 4.350 0.054 0.000 0.303 7 T C -2.051 172.635 174.700 -0.022 0.000 1.142 7 T CA -0.443 61.640 62.100 -0.028 0.000 1.007 7 T CB 2.295 71.152 68.868 -0.017 0.000 1.156 7 T HN 0.675 nan 8.240 nan 0.000 0.490 8 D N 1.568 121.965 120.400 -0.005 0.000 2.717 8 D HA 0.547 5.220 4.640 0.054 0.000 0.223 8 D C -1.573 174.762 176.300 0.058 0.000 1.240 8 D CA -0.477 53.538 54.000 0.024 0.000 0.801 8 D CB 1.605 42.413 40.800 0.014 0.000 1.556 8 D HN 0.572 nan 8.370 nan 0.000 0.462 9 I N 2.022 122.643 120.570 0.085 0.000 2.545 9 I HA 0.818 5.021 4.170 0.054 0.000 0.292 9 I C -1.525 174.704 176.117 0.186 0.000 1.040 9 I CA -0.622 60.744 61.300 0.110 0.000 1.068 9 I CB 1.447 39.468 38.000 0.035 0.000 1.251 9 I HN 0.548 nan 8.210 nan 0.000 0.424 10 A N 6.085 129.047 122.820 0.237 0.000 2.371 10 A HA 0.448 4.801 4.320 0.054 0.000 0.311 10 A C -0.804 176.937 177.584 0.262 0.000 1.068 10 A CA -0.604 51.579 52.037 0.244 0.000 0.744 10 A CB 1.300 20.453 19.000 0.256 0.000 1.239 10 A HN 0.782 nan 8.150 nan 0.000 0.435 11 E N 2.681 123.005 120.200 0.207 0.000 2.180 11 E HA 0.276 4.658 4.350 0.054 0.000 0.283 11 E C 0.268 176.859 176.600 -0.014 0.000 1.061 11 E CA -0.344 56.111 56.400 0.093 0.000 0.861 11 E CB 0.345 30.099 29.700 0.090 0.000 1.056 11 E HN 0.617 nan 8.360 nan 0.000 0.407 12 I N 4.072 124.607 120.570 -0.058 0.000 2.286 12 I HA -0.243 3.959 4.170 0.054 0.000 0.248 12 I C 2.300 178.403 176.117 -0.023 0.000 1.115 12 I CA 1.060 62.348 61.300 -0.020 0.000 1.392 12 I CB -0.213 37.773 38.000 -0.024 0.000 1.065 12 I HN 0.702 nan 8.210 nan 0.000 0.418 13 E N 1.235 121.410 120.200 -0.042 0.000 2.153 13 E HA -0.223 4.160 4.350 0.054 0.000 0.194 13 E C 2.339 178.912 176.600 -0.044 0.000 0.988 13 E CA 0.923 57.306 56.400 -0.029 0.000 0.811 13 E CB 0.110 29.794 29.700 -0.026 0.000 0.746 13 E HN 0.368 nan 8.360 nan 0.000 0.466 14 R N -0.000 120.464 120.500 -0.059 0.000 2.092 14 R HA -0.091 4.282 4.340 0.054 0.000 0.231 14 R C 2.383 178.605 176.300 -0.131 0.000 1.119 14 R CA 1.155 57.200 56.100 -0.092 0.000 0.970 14 R CB -0.186 30.060 30.300 -0.090 0.000 0.864 14 R HN 0.171 nan 8.270 nan 0.000 0.440 15 V N 1.191 121.055 119.914 -0.084 0.000 2.358 15 V HA -0.201 3.952 4.120 0.054 0.000 0.246 15 V C 2.035 178.148 176.094 0.031 0.000 1.047 15 V CA 1.682 63.974 62.300 -0.014 0.000 1.035 15 V CB -0.413 31.448 31.823 0.063 0.000 0.658 15 V HN 0.331 nan 8.190 nan 0.000 0.452 16 E N 0.162 120.377 120.200 0.026 0.000 2.058 16 E HA -0.254 4.129 4.350 0.054 0.000 0.194 16 E C 2.305 178.901 176.600 -0.007 0.000 0.997 16 E CA 1.375 57.796 56.400 0.036 0.000 0.801 16 E CB -0.179 29.536 29.700 0.025 0.000 0.746 16 E HN 0.549 nan 8.360 nan 0.000 0.450 17 K N 0.346 120.715 120.400 -0.052 0.000 2.097 17 K HA -0.117 4.235 4.320 0.054 0.000 0.206 17 K C 2.152 178.673 176.600 -0.132 0.000 1.049 17 K CA 1.039 57.280 56.287 -0.077 0.000 0.933 17 K CB -0.108 32.343 32.500 -0.080 0.000 0.717 17 K HN 0.061 nan 8.250 nan 0.000 0.442 18 A N 1.228 123.900 122.820 -0.246 0.000 1.933 18 A HA -0.116 4.236 4.320 0.054 0.000 0.218 18 A C 2.073 179.497 177.584 -0.266 0.000 1.175 18 A CA 1.172 52.932 52.037 -0.463 0.000 0.628 18 A CB -0.519 17.806 19.000 -1.125 0.000 0.814 18 A HN 0.156 nan 8.150 nan 0.000 0.444 19 L N -0.881 120.320 121.223 -0.036 0.000 2.093 19 L HA -0.156 4.217 4.340 0.054 0.000 0.208 19 L C 3.034 179.954 176.870 0.084 0.000 1.085 19 L CA 0.934 55.869 54.840 0.159 0.000 0.755 19 L CB -0.449 41.765 42.059 0.258 0.000 0.904 19 L HN 0.431 nan 8.230 nan 0.000 0.435 20 A N -0.113 122.724 122.820 0.029 0.000 2.019 20 A HA -0.167 4.185 4.320 0.054 0.000 0.219 20 A C 2.371 179.957 177.584 0.003 0.000 1.164 20 A CA 1.333 53.379 52.037 0.016 0.000 0.644 20 A CB -0.318 18.682 19.000 -0.001 0.000 0.805 20 A HN 0.348 nan 8.150 nan 0.000 0.449 21 R N -1.335 119.152 120.500 -0.022 0.000 2.075 21 R HA 0.107 4.479 4.340 0.054 0.000 0.220 21 R C 1.651 177.950 176.300 -0.002 0.000 1.118 21 R CA 1.423 57.508 56.100 -0.026 0.000 0.986 21 R CB -0.085 30.178 30.300 -0.062 0.000 0.884 21 R HN 0.427 nan 8.270 nan 0.000 0.439 22 S N -0.749 114.956 115.700 0.007 0.000 2.559 22 S HA 0.224 4.727 4.470 0.054 0.000 0.226 22 S C 0.849 175.523 174.600 0.122 0.000 1.030 22 S CA 0.221 58.454 58.200 0.054 0.000 0.956 22 S CB 1.283 64.510 63.200 0.045 0.000 0.900 22 S HN 0.617 nan 8.310 nan 0.000 0.510 23 G N 2.964 111.856 108.800 0.152 0.000 2.660 23 G HA2 -0.392 3.600 3.960 0.054 0.000 0.321 23 G HA3 -0.392 3.600 3.960 0.054 0.000 0.321 23 G C 0.722 175.755 174.900 0.222 0.000 1.246 23 G CA 0.793 46.008 45.100 0.192 0.000 1.000 23 G HN 0.340 nan 8.290 nan 0.000 0.550 24 E N 0.958 121.269 120.200 0.184 0.000 2.118 24 E HA -0.128 4.255 4.350 0.054 0.000 0.195 24 E C 2.538 179.207 176.600 0.115 0.000 0.992 24 E CA 1.495 57.998 56.400 0.171 0.000 0.804 24 E CB -0.401 29.392 29.700 0.156 0.000 0.741 24 E HN 0.473 nan 8.360 nan 0.000 0.458 25 N N 0.087 118.860 118.700 0.121 0.000 2.166 25 N HA -0.150 4.622 4.740 0.054 0.000 0.186 25 N C 1.664 177.255 175.510 0.136 0.000 1.019 25 N CA 0.647 53.763 53.050 0.109 0.000 0.856 25 N CB -0.461 38.086 38.487 0.101 0.000 0.993 25 N HN 0.163 nan 8.380 nan 0.000 0.426 26 F N 1.672 121.622 119.950 0.001 0.000 2.128 26 F HA 0.074 4.615 4.527 0.023 0.000 0.295 26 F C 2.197 177.950 175.800 -0.078 0.000 1.100 26 F CA 1.128 59.110 58.000 -0.030 0.000 1.260 26 F CB -0.703 38.279 39.000 -0.029 0.000 1.009 26 F HN 0.003 nan 8.300 nan 0.000 0.476 27 A N 0.927 123.576 122.820 -0.285 0.000 1.908 27 A HA -0.185 4.168 4.320 0.054 0.000 0.218 27 A C 2.374 179.703 177.584 -0.425 0.000 1.181 27 A CA 1.628 53.317 52.037 -0.580 0.000 0.627 27 A CB -0.757 17.856 19.000 -0.645 0.000 0.818 27 A HN 0.439 nan 8.150 nan 0.000 0.445 28 R N -1.173 119.217 120.500 -0.184 0.000 2.189 28 R HA -0.021 4.352 4.340 0.054 0.000 0.223 28 R C 2.299 178.645 176.300 0.077 0.000 1.092 28 R CA 0.986 57.055 56.100 -0.052 0.000 0.989 28 R CB -0.218 30.102 30.300 0.034 0.000 0.876 28 R HN 0.516 nan 8.270 nan 0.000 0.457 29 R N 0.348 120.828 120.500 -0.033 0.000 2.115 29 R HA -0.043 4.330 4.340 0.054 0.000 0.230 29 R C 1.762 178.053 176.300 -0.015 0.000 1.111 29 R CA 1.005 57.101 56.100 -0.007 0.000 0.976 29 R CB 0.171 30.448 30.300 -0.038 0.000 0.870 29 R HN 0.075 nan 8.270 nan 0.000 0.445 30 I N 0.141 120.568 120.570 -0.238 0.000 2.810 30 I HA 0.051 4.254 4.170 0.054 0.000 0.262 30 I C 0.788 176.863 176.117 -0.069 0.000 1.131 30 I CA 0.638 61.725 61.300 -0.354 0.000 1.453 30 I CB -0.400 37.242 38.000 -0.596 0.000 1.161 30 I HN 0.031 nan 8.210 nan 0.000 0.444 31 L N 1.382 122.513 121.223 -0.155 0.000 2.322 31 L HA 0.302 4.675 4.340 0.054 0.000 0.279 31 L C 0.664 177.335 176.870 -0.332 0.000 1.036 31 L CA -0.544 54.189 54.840 -0.178 0.000 0.807 31 L CB 1.484 43.395 42.059 -0.245 0.000 1.226 31 L HN 0.163 nan 8.230 nan 0.000 0.433 32 T N -3.080 111.278 114.554 -0.327 0.000 2.868 32 T HA 0.060 4.442 4.350 0.054 0.000 0.292 32 T C 0.768 175.321 174.700 -0.246 0.000 1.028 32 T CA -0.760 61.079 62.100 -0.434 0.000 1.059 32 T CB 0.974 69.701 68.868 -0.235 0.000 0.991 32 T HN 0.519 nan 8.240 nan 0.000 0.531 33 D N 1.439 121.721 120.400 -0.197 0.000 2.158 33 D HA -0.120 4.552 4.640 0.054 0.000 0.197 33 D C 2.289 178.553 176.300 -0.060 0.000 0.995 33 D CA 1.540 55.485 54.000 -0.092 0.000 0.846 33 D CB -0.438 40.336 40.800 -0.043 0.000 0.941 33 D HN 0.645 nan 8.370 nan 0.000 0.456 34 S N 0.777 116.444 115.700 -0.055 0.000 2.368 34 S HA -0.146 4.356 4.470 0.054 0.000 0.225 34 S C 1.846 176.444 174.600 -0.002 0.000 1.030 34 S CA 0.889 59.078 58.200 -0.019 0.000 0.999 34 S CB -0.198 62.995 63.200 -0.013 0.000 0.844 34 S HN 0.399 nan 8.310 nan 0.000 0.459 35 E N 1.013 121.206 120.200 -0.013 0.000 2.152 35 E HA 0.018 4.400 4.350 0.054 0.000 0.192 35 E C 1.939 178.547 176.600 0.014 0.000 0.983 35 E CA 0.466 56.895 56.400 0.049 0.000 0.818 35 E CB -0.294 29.438 29.700 0.054 0.000 0.758 35 E HN 0.405 nan 8.360 nan 0.000 0.467 36 L N 1.192 122.354 121.223 -0.100 0.000 2.127 36 L HA -0.238 4.134 4.340 0.054 0.000 0.211 36 L C 2.236 178.942 176.870 -0.273 0.000 1.089 36 L CA 1.246 55.934 54.840 -0.252 0.000 0.757 36 L CB -0.407 41.487 42.059 -0.275 0.000 0.899 36 L HN 0.173 nan 8.230 nan 0.000 0.434 37 E N -0.165 119.986 120.200 -0.082 0.000 2.058 37 E HA -0.292 4.091 4.350 0.054 0.000 0.194 37 E C 2.190 178.774 176.600 -0.026 0.000 0.997 37 E CA 1.540 57.939 56.400 -0.003 0.000 0.801 37 E CB -0.165 29.553 29.700 0.031 0.000 0.746 37 E HN 0.632 nan 8.360 nan 0.000 0.450 38 Q N -0.054 119.739 119.800 -0.012 0.000 2.119 38 Q HA -0.142 4.231 4.340 0.054 0.000 0.201 38 Q C 2.044 177.832 176.000 -0.352 0.000 0.972 38 Q CA 1.105 56.891 55.803 -0.029 0.000 0.847 38 Q CB -0.270 28.593 28.738 0.207 0.000 0.903 38 Q HN 0.242 nan 8.270 nan 0.000 0.433 39 F N 1.366 120.895 119.950 -0.702 0.000 2.069 39 F HA -0.232 4.316 4.527 0.034 0.000 0.298 39 F C 1.865 177.350 175.800 -0.524 0.000 1.113 39 F CA 1.916 59.281 58.000 -1.059 0.000 1.214 39 F CB -0.354 38.222 39.000 -0.706 0.000 0.978 39 F HN 0.097 nan 8.300 nan 0.000 0.474 40 H N -0.822 118.070 119.070 -0.297 0.000 2.456 40 H HA -0.027 4.556 4.556 0.045 0.000 0.296 40 H C 2.128 177.277 175.328 -0.298 0.000 1.079 40 H CA 0.547 56.413 56.048 -0.304 0.000 1.322 40 H CB -0.139 29.568 29.762 -0.093 0.000 1.388 40 H HN 0.385 nan 8.280 nan 0.000 0.538 41 A N 0.395 123.126 122.820 -0.149 0.000 2.178 41 A HA 0.026 4.378 4.320 0.054 0.000 0.211 41 A C 1.324 178.807 177.584 -0.167 0.000 1.157 41 A CA 0.017 51.981 52.037 -0.121 0.000 0.780 41 A CB 0.122 19.082 19.000 -0.067 0.000 0.828 41 A HN 0.229 nan 8.150 nan 0.000 0.476 42 S N -0.365 115.159 115.700 -0.293 0.000 2.576 42 S HA 0.236 4.739 4.470 0.054 0.000 0.276 42 S C 0.731 175.213 174.600 -0.196 0.000 1.339 42 S CA -0.194 57.864 58.200 -0.237 0.000 1.039 42 S CB 0.567 63.563 63.200 -0.339 0.000 0.902 42 S HN 0.426 nan 8.310 nan 0.000 0.516 43 K N 2.022 122.359 120.400 -0.106 0.000 2.372 43 K HA 0.190 4.542 4.320 0.054 0.000 0.200 43 K C 0.058 176.624 176.600 -0.058 0.000 1.022 43 K CA 0.147 56.383 56.287 -0.084 0.000 1.125 43 K CB 0.412 32.880 32.500 -0.054 0.000 0.855 43 K HN 0.577 nan 8.250 nan 0.000 0.524 44 Q N 0.563 120.339 119.800 -0.041 0.000 2.719 44 Q HA 0.154 4.526 4.340 0.054 0.000 0.376 44 Q C 0.139 176.165 176.000 0.044 0.000 0.856 44 Q CA -0.118 55.691 55.803 0.010 0.000 1.038 44 Q CB 1.148 29.913 28.738 0.046 0.000 1.418 44 Q HN 0.183 nan 8.270 nan 0.000 0.395 45 Q N -0.186 119.586 119.800 -0.047 0.000 2.124 45 Q HA -0.147 4.225 4.340 0.054 0.000 0.202 45 Q C 1.938 178.100 176.000 0.270 0.000 0.977 45 Q CA 1.597 57.363 55.803 -0.062 0.000 0.850 45 Q CB 0.058 28.528 28.738 -0.448 0.000 0.901 45 Q HN 0.648 nan 8.270 nan 0.000 0.429 46 G N 1.064 109.980 108.800 0.194 0.000 2.418 46 G HA2 -0.265 3.727 3.960 0.054 0.000 0.217 46 G HA3 -0.265 3.727 3.960 0.054 0.000 0.217 46 G C 1.350 176.371 174.900 0.202 0.000 1.158 46 G CA 0.559 45.786 45.100 0.211 0.000 0.771 46 G HN 0.213 nan 8.290 nan 0.000 0.545 47 R N -0.754 119.845 120.500 0.165 0.000 2.075 47 R HA 0.028 4.401 4.340 0.054 0.000 0.232 47 R C 2.324 178.742 176.300 0.196 0.000 1.126 47 R CA 1.096 57.280 56.100 0.139 0.000 0.963 47 R CB -0.652 29.703 30.300 0.092 0.000 0.858 47 R HN 0.422 nan 8.270 nan 0.000 0.435 48 F N 1.627 121.643 119.950 0.110 0.000 2.065 48 F HA -0.261 4.298 4.527 0.054 0.000 0.298 48 F C 2.101 178.002 175.800 0.168 0.000 1.112 48 F CA 1.409 59.495 58.000 0.144 0.000 1.212 48 F CB -0.173 38.932 39.000 0.177 0.000 0.975 48 F HN -0.048 nan 8.300 nan 0.000 0.476 49 L N 0.593 122.144 121.223 0.547 0.000 2.093 49 L HA 0.029 4.402 4.340 0.054 0.000 0.208 49 L C 2.438 179.415 176.870 0.178 0.000 1.085 49 L CA 1.846 56.884 54.840 0.330 0.000 0.755 49 L CB -1.306 40.904 42.059 0.251 0.000 0.904 49 L HN 0.184 nan 8.230 nan 0.000 0.435 50 A N -0.585 122.337 122.820 0.171 0.000 1.908 50 A HA -0.244 4.109 4.320 0.054 0.000 0.218 50 A C 2.346 180.024 177.584 0.156 0.000 1.181 50 A CA 1.977 54.102 52.037 0.147 0.000 0.627 50 A CB -0.481 18.584 19.000 0.108 0.000 0.818 50 A HN 0.488 nan 8.150 nan 0.000 0.445 51 K N -0.939 119.510 120.400 0.082 0.000 2.057 51 K HA -0.091 4.261 4.320 0.054 0.000 0.206 51 K C 2.285 178.892 176.600 0.011 0.000 1.050 51 K CA 1.126 57.431 56.287 0.030 0.000 0.935 51 K CB -0.143 32.334 32.500 -0.039 0.000 0.715 51 K HN 0.243 nan 8.250 nan 0.000 0.439 52 R N 0.158 120.643 120.500 -0.025 0.000 2.092 52 R HA -0.085 4.288 4.340 0.054 0.000 0.231 52 R C 2.147 178.484 176.300 0.061 0.000 1.119 52 R CA 1.055 57.141 56.100 -0.024 0.000 0.970 52 R CB -0.749 29.524 30.300 -0.046 0.000 0.864 52 R HN 0.228 nan 8.270 nan 0.000 0.440 53 F N 1.640 121.571 119.950 -0.032 0.000 2.095 53 F HA -0.211 4.350 4.527 0.058 0.000 0.298 53 F C 2.323 178.170 175.800 0.078 0.000 1.104 53 F CA 1.649 59.654 58.000 0.007 0.000 1.232 53 F CB -0.293 38.701 39.000 -0.010 0.000 0.987 53 F HN 0.052 nan 8.300 nan 0.000 0.475 54 A N 0.281 123.247 122.820 0.243 0.000 1.902 54 A HA -0.100 4.253 4.320 0.054 0.000 0.217 54 A C 2.389 179.960 177.584 -0.021 0.000 1.181 54 A CA 1.868 53.980 52.037 0.125 0.000 0.623 54 A CB -1.590 17.495 19.000 0.142 0.000 0.818 54 A HN 0.509 nan 8.150 nan 0.000 0.443 55 A N -0.163 122.636 122.820 -0.035 0.000 1.877 55 A HA -0.173 4.179 4.320 0.054 0.000 0.216 55 A C 2.133 179.592 177.584 -0.207 0.000 1.186 55 A CA 1.836 53.815 52.037 -0.096 0.000 0.620 55 A CB -0.432 18.521 19.000 -0.078 0.000 0.822 55 A HN 0.554 nan 8.150 nan 0.000 0.443 56 K N -0.375 119.898 120.400 -0.212 0.000 2.057 56 K HA -0.111 4.241 4.320 0.054 0.000 0.206 56 K C 1.977 178.220 176.600 -0.594 0.000 1.050 56 K CA 1.356 57.389 56.287 -0.423 0.000 0.935 56 K CB -0.198 32.279 32.500 -0.038 0.000 0.715 56 K HN 0.570 nan 8.250 nan 0.000 0.439 57 E N 0.823 120.790 120.200 -0.389 0.000 2.077 57 E HA -0.192 4.191 4.350 0.054 0.000 0.193 57 E C 2.150 178.570 176.600 -0.301 0.000 0.989 57 E CA 1.132 57.307 56.400 -0.374 0.000 0.800 57 E CB -0.140 29.383 29.700 -0.296 0.000 0.746 57 E HN 0.310 nan 8.360 nan 0.000 0.452 58 A N 1.716 124.397 122.820 -0.231 0.000 1.908 58 A HA -0.142 4.211 4.320 0.054 0.000 0.218 58 A C 2.439 179.885 177.584 -0.229 0.000 1.181 58 A CA 1.881 53.814 52.037 -0.173 0.000 0.627 58 A CB -0.618 18.315 19.000 -0.112 0.000 0.818 58 A HN 0.293 nan 8.150 nan 0.000 0.445 59 A N 0.312 122.910 122.820 -0.370 0.000 1.902 59 A HA -0.118 4.235 4.320 0.054 0.000 0.217 59 A C 2.527 179.869 177.584 -0.404 0.000 1.181 59 A CA 2.462 54.242 52.037 -0.429 0.000 0.623 59 A CB -1.036 17.534 19.000 -0.717 0.000 0.818 59 A HN 1.086 nan 8.150 nan 0.000 0.443 60 S N -0.226 115.124 115.700 -0.583 0.000 2.423 60 S HA -0.144 4.359 4.470 0.054 0.000 0.231 60 S C 1.782 176.312 174.600 -0.115 0.000 1.014 60 S CA 1.464 59.520 58.200 -0.240 0.000 0.965 60 S CB -0.308 62.721 63.200 -0.286 0.000 0.785 60 S HN 0.620 nan 8.310 nan 0.000 0.495 61 K N 1.298 121.612 120.400 -0.143 0.000 2.116 61 K HA 0.246 4.599 4.320 0.054 0.000 0.203 61 K C 2.520 179.089 176.600 -0.051 0.000 1.052 61 K CA 0.871 57.108 56.287 -0.082 0.000 0.952 61 K CB -0.433 32.019 32.500 -0.080 0.000 0.729 61 K HN 0.469 nan 8.250 nan 0.000 0.446 62 A N 1.261 124.047 122.820 -0.057 0.000 2.019 62 A HA -0.139 4.214 4.320 0.054 0.000 0.219 62 A C 2.002 179.586 177.584 -0.001 0.000 1.164 62 A CA 1.107 53.129 52.037 -0.025 0.000 0.644 62 A CB -0.337 18.649 19.000 -0.023 0.000 0.805 62 A HN 0.199 nan 8.150 nan 0.000 0.449 63 L N -1.399 119.831 121.223 0.013 0.000 2.313 63 L HA 0.217 4.590 4.340 0.054 0.000 0.214 63 L C 1.668 178.547 176.870 0.014 0.000 1.119 63 L CA 1.696 56.557 54.840 0.036 0.000 0.809 63 L CB -0.138 41.974 42.059 0.089 0.000 0.933 63 L HN 0.685 nan 8.230 nan 0.000 0.449 64 G N -2.191 106.609 108.800 -0.000 0.000 2.176 64 G HA2 -0.334 3.658 3.960 0.054 0.000 0.232 64 G HA3 -0.334 3.658 3.960 0.054 0.000 0.232 64 G C 0.943 175.837 174.900 -0.009 0.000 0.986 64 G CA 0.826 45.922 45.100 -0.006 0.000 0.643 64 G HN 0.450 nan 8.290 nan 0.000 0.522 65 T N -2.111 112.439 114.554 -0.007 0.000 2.978 65 T HA 0.528 4.910 4.350 0.054 0.000 0.248 65 T C 2.137 176.821 174.700 -0.027 0.000 1.018 65 T CA 1.469 63.562 62.100 -0.012 0.000 1.026 65 T CB 0.790 69.656 68.868 -0.004 0.000 1.032 65 T HN 2.282 nan 8.240 nan 0.000 0.485 66 G N 2.229 111.004 108.800 -0.042 0.000 2.697 66 G HA2 -0.143 3.849 3.960 0.054 0.000 0.240 66 G HA3 -0.143 3.849 3.960 0.054 0.000 0.240 66 G C -0.351 174.491 174.900 -0.097 0.000 1.346 66 G CA -0.330 44.721 45.100 -0.082 0.000 0.887 66 G HN 0.480 nan 8.290 nan 0.000 0.569 67 I N 2.403 122.874 120.570 -0.165 0.000 2.270 67 I HA 0.546 4.748 4.170 0.054 0.000 0.300 67 I C 1.088 177.145 176.117 -0.101 0.000 1.186 67 I CA 1.193 62.369 61.300 -0.206 0.000 1.431 67 I CB -1.167 36.584 38.000 -0.415 0.000 1.485 67 I HN 1.411 nan 8.210 nan 0.000 0.650 68 A N 4.520 127.301 122.820 -0.065 0.000 2.456 68 A HA 0.557 4.909 4.320 0.054 0.000 0.294 68 A C 0.121 177.686 177.584 -0.032 0.000 1.057 68 A CA -0.496 51.518 52.037 -0.037 0.000 0.623 68 A CB 0.650 19.634 19.000 -0.027 0.000 1.338 68 A HN 0.268 nan 8.150 nan 0.000 0.464 69 Q N -1.207 118.579 119.800 -0.023 0.000 2.481 69 Q HA -0.126 4.246 4.340 0.054 0.000 0.272 69 Q C 1.191 177.174 176.000 -0.029 0.000 1.157 69 Q CA 2.917 58.706 55.803 -0.022 0.000 0.935 69 Q CB -1.656 27.070 28.738 -0.020 0.000 1.338 69 Q HN 2.836 nan 8.270 nan 0.000 0.494 70 G N -3.010 105.770 108.800 -0.033 0.000 2.176 70 G HA2 -0.303 3.689 3.960 0.054 0.000 0.253 70 G HA3 -0.303 3.689 3.960 0.054 0.000 0.253 70 G C 0.082 174.946 174.900 -0.059 0.000 0.979 70 G CA -0.072 45.004 45.100 -0.041 0.000 0.641 70 G HN 0.594 nan 8.290 nan 0.000 0.530 71 V N 2.478 122.355 119.914 -0.060 0.000 2.432 71 V HA 0.635 4.787 4.120 0.054 0.000 0.271 71 V C 0.910 176.956 176.094 -0.081 0.000 1.046 71 V CA 0.596 62.848 62.300 -0.081 0.000 0.945 71 V CB 1.023 32.825 31.823 -0.035 0.000 0.992 71 V HN 0.823 nan 8.190 nan 0.000 0.471 72 T N 1.077 115.572 114.554 -0.098 0.000 2.907 72 T HA 0.522 4.904 4.350 0.054 0.000 0.290 72 T C 0.665 175.384 174.700 0.031 0.000 1.066 72 T CA -0.533 61.529 62.100 -0.062 0.000 1.012 72 T CB 1.159 69.999 68.868 -0.046 0.000 1.184 72 T HN 0.129 nan 8.240 nan 0.000 0.522 73 F N 0.238 120.272 119.950 0.140 0.000 2.202 73 F HA -0.037 4.530 4.527 0.067 0.000 0.301 73 F C 2.541 178.523 175.800 0.303 0.000 1.082 73 F CA 1.601 59.747 58.000 0.242 0.000 1.313 73 F CB -0.716 38.370 39.000 0.144 0.000 1.024 73 F HN 0.744 nan 8.300 nan 0.000 0.495 74 H N -1.249 117.928 119.070 0.178 0.000 2.546 74 H HA -0.089 4.497 4.556 0.049 0.000 0.277 74 H C 0.938 176.232 175.328 -0.057 0.000 1.004 74 H CA 0.461 56.546 56.048 0.062 0.000 1.231 74 H CB -0.007 29.772 29.762 0.028 0.000 1.382 74 H HN 0.193 nan 8.280 nan 0.000 0.580 75 D N 0.168 120.510 120.400 -0.096 0.000 2.363 75 D HA -0.013 4.660 4.640 0.054 0.000 0.226 75 D C -0.448 175.443 176.300 -0.682 0.000 1.020 75 D CA 0.666 54.389 54.000 -0.462 0.000 0.892 75 D CB 0.025 40.387 40.800 -0.731 0.000 0.900 75 D HN 0.189 nan 8.370 nan 0.000 0.531 76 F N -0.244 119.717 119.950 0.018 0.000 2.518 76 F HA 0.371 4.929 4.527 0.051 0.000 0.323 76 F C 0.315 176.112 175.800 -0.004 0.000 1.129 76 F CA -0.819 57.178 58.000 -0.005 0.000 0.920 76 F CB 2.012 41.005 39.000 -0.012 0.000 1.160 76 F HN -0.495 nan 8.300 nan 0.000 0.440 77 T N 4.518 119.151 114.554 0.131 0.000 2.812 77 T HA 0.619 5.002 4.350 0.054 0.000 0.282 77 T C -0.533 174.187 174.700 0.032 0.000 0.990 77 T CA -0.382 61.754 62.100 0.060 0.000 0.960 77 T CB 1.060 69.937 68.868 0.016 0.000 0.948 77 T HN 0.201 nan 8.240 nan 0.000 0.438 78 I N 3.593 124.167 120.570 0.007 0.000 2.353 78 I HA 0.492 4.695 4.170 0.054 0.000 0.293 78 I C 0.705 176.772 176.117 -0.085 0.000 0.992 78 I CA 0.155 61.412 61.300 -0.072 0.000 1.268 78 I CB 1.437 39.371 38.000 -0.110 0.000 1.387 78 I HN 0.744 nan 8.210 nan 0.000 0.478 79 S N 3.960 119.560 115.700 -0.166 0.000 2.851 79 S HA 0.762 5.265 4.470 0.054 0.000 0.317 79 S C -0.935 173.447 174.600 -0.365 0.000 1.144 79 S CA -0.873 57.263 58.200 -0.108 0.000 0.862 79 S CB 1.616 64.811 63.200 -0.009 0.000 1.259 79 S HN 0.552 nan 8.310 nan 0.000 0.564 80 H N 0.076 119.154 119.070 0.013 0.000 2.895 80 H HA 0.595 5.183 4.556 0.053 0.000 0.373 80 H C -1.068 174.267 175.328 0.011 0.000 1.174 80 H CA -0.537 55.517 56.048 0.009 0.000 1.144 80 H CB 1.221 30.991 29.762 0.012 0.000 1.793 80 H HN 0.819 nan 8.280 nan 0.000 0.551 81 D N 0.075 120.546 120.400 0.119 0.000 2.451 81 D HA 0.070 4.742 4.640 0.054 0.000 0.259 81 D C 0.889 177.236 176.300 0.078 0.000 1.201 81 D CA -0.813 53.232 54.000 0.074 0.000 1.028 81 D CB 0.861 41.687 40.800 0.043 0.000 1.095 81 D HN 0.677 nan 8.370 nan 0.000 0.539 82 K N -0.409 120.021 120.400 0.050 0.000 2.281 82 K HA -0.074 4.278 4.320 0.054 0.000 0.203 82 K C 1.629 178.251 176.600 0.035 0.000 1.046 82 K CA 1.097 57.408 56.287 0.039 0.000 0.938 82 K CB -0.448 32.069 32.500 0.028 0.000 0.737 82 K HN 0.365 nan 8.250 nan 0.000 0.458 83 L N -0.091 121.156 121.223 0.040 0.000 2.585 83 L HA 0.221 4.594 4.340 0.054 0.000 0.226 83 L C 1.135 178.030 176.870 0.042 0.000 1.113 83 L CA 0.401 55.261 54.840 0.034 0.000 0.876 83 L CB 0.223 42.301 42.059 0.031 0.000 1.072 83 L HN 0.608 nan 8.230 nan 0.000 0.468 84 G N 0.446 109.287 108.800 0.068 0.000 2.179 84 G HA2 -0.268 3.725 3.960 0.054 0.000 0.220 84 G HA3 -0.268 3.725 3.960 0.054 0.000 0.220 84 G C 0.337 175.345 174.900 0.180 0.000 0.990 84 G CA -0.218 44.936 45.100 0.090 0.000 0.646 84 G HN 0.273 nan 8.290 nan 0.000 0.517 85 K N 2.235 122.709 120.400 0.123 0.000 2.447 85 K HA 0.314 4.666 4.320 0.054 0.000 0.281 85 K C -1.923 174.722 176.600 0.075 0.000 1.031 85 K CA -0.991 55.353 56.287 0.095 0.000 1.019 85 K CB 0.737 33.269 32.500 0.053 0.000 0.918 85 K HN 0.166 nan 8.250 nan 0.000 0.476 86 P HA 0.109 nan 4.420 nan 0.000 0.275 86 P C -0.947 176.247 177.300 -0.176 0.000 1.227 86 P CA -0.011 62.944 63.100 -0.242 0.000 0.781 86 P CB 0.773 32.376 31.700 -0.163 0.000 0.906 87 L N 2.674 123.756 121.223 -0.235 0.000 2.370 87 L HA 0.557 4.930 4.340 0.054 0.000 0.266 87 L C -0.260 176.539 176.870 -0.118 0.000 1.002 87 L CA -1.188 53.572 54.840 -0.133 0.000 0.818 87 L CB 2.094 44.094 42.059 -0.098 0.000 1.325 87 L HN 0.228 nan 8.230 nan 0.000 0.418 88 L N 3.756 124.935 121.223 -0.074 0.000 2.356 88 L HA 0.652 5.024 4.340 0.054 0.000 0.277 88 L C -0.991 175.873 176.870 -0.009 0.000 0.996 88 L CA 0.023 54.846 54.840 -0.028 0.000 0.822 88 L CB 1.426 43.480 42.059 -0.010 0.000 1.256 88 L HN 0.381 nan 8.230 nan 0.000 0.413 89 I N 5.706 126.283 120.570 0.012 0.000 2.465 89 I HA 0.402 4.604 4.170 0.054 0.000 0.291 89 I C -0.714 175.406 176.117 0.005 0.000 1.014 89 I CA -0.708 60.592 61.300 -0.000 0.000 1.093 89 I CB 1.869 39.860 38.000 -0.016 0.000 1.267 89 I HN 0.457 nan 8.210 nan 0.000 0.431 90 L N 5.132 126.340 121.223 -0.025 0.000 2.343 90 L HA 0.638 5.011 4.340 0.054 0.000 0.275 90 L C 0.247 177.045 176.870 -0.120 0.000 1.056 90 L CA -0.241 54.540 54.840 -0.098 0.000 0.804 90 L CB 1.630 43.635 42.059 -0.091 0.000 1.203 90 L HN 0.750 nan 8.230 nan 0.000 0.440 91 S N 0.036 115.625 115.700 -0.185 0.000 2.720 91 S HA 0.886 5.389 4.470 0.054 0.000 0.287 91 S C 0.087 174.587 174.600 -0.166 0.000 1.168 91 S CA -0.227 57.892 58.200 -0.135 0.000 0.832 91 S CB 1.434 64.579 63.200 -0.093 0.000 1.166 91 S HN 1.144 nan 8.310 nan 0.000 0.493 92 G N 1.333 110.068 108.800 -0.110 0.000 2.594 92 G HA2 -0.382 3.610 3.960 0.054 0.000 0.297 92 G HA3 -0.382 3.610 3.960 0.054 0.000 0.297 92 G C 0.681 175.512 174.900 -0.116 0.000 1.273 92 G CA 1.196 46.235 45.100 -0.101 0.000 0.974 92 G HN 1.163 nan 8.290 nan 0.000 0.552 93 Q N 0.281 120.009 119.800 -0.120 0.000 2.170 93 Q HA 0.232 4.604 4.340 0.054 0.000 0.203 93 Q C 2.940 178.862 176.000 -0.130 0.000 0.976 93 Q CA 3.023 58.764 55.803 -0.105 0.000 0.858 93 Q CB -0.761 27.924 28.738 -0.088 0.000 0.907 93 Q HN 1.351 nan 8.270 nan 0.000 0.433 94 A N 0.290 122.978 122.820 -0.220 0.000 1.883 94 A HA -0.096 4.256 4.320 0.054 0.000 0.217 94 A C 2.299 179.793 177.584 -0.151 0.000 1.186 94 A CA 1.947 53.835 52.037 -0.248 0.000 0.624 94 A CB -1.232 17.402 19.000 -0.610 0.000 0.822 94 A HN 0.531 nan 8.150 nan 0.000 0.444 95 A N -0.522 122.207 122.820 -0.152 0.000 1.930 95 A HA -0.138 4.215 4.320 0.054 0.000 0.217 95 A C 1.962 179.507 177.584 -0.064 0.000 1.175 95 A CA 1.514 53.494 52.037 -0.094 0.000 0.627 95 A CB -0.457 18.489 19.000 -0.090 0.000 0.815 95 A HN 0.601 nan 8.150 nan 0.000 0.443 96 E N -0.051 120.110 120.200 -0.066 0.000 2.051 96 E HA -0.157 4.226 4.350 0.054 0.000 0.192 96 E C 2.042 178.619 176.600 -0.038 0.000 0.991 96 E CA 1.174 57.546 56.400 -0.047 0.000 0.799 96 E CB -0.326 29.346 29.700 -0.046 0.000 0.748 96 E HN 0.628 nan 8.360 nan 0.000 0.449 97 L N 0.470 121.668 121.223 -0.041 0.000 2.046 97 L HA -0.162 4.210 4.340 0.054 0.000 0.208 97 L C 2.632 179.491 176.870 -0.018 0.000 1.077 97 L CA 0.999 55.823 54.840 -0.027 0.000 0.747 97 L CB -0.560 41.485 42.059 -0.024 0.000 0.896 97 L HN 0.113 nan 8.230 nan 0.000 0.432 98 A N -0.939 121.869 122.820 -0.020 0.000 1.933 98 A HA -0.225 4.127 4.320 0.054 0.000 0.218 98 A C 2.547 180.123 177.584 -0.013 0.000 1.175 98 A CA 2.016 54.046 52.037 -0.010 0.000 0.628 98 A CB -0.617 18.377 19.000 -0.010 0.000 0.814 98 A HN 0.357 nan 8.150 nan 0.000 0.444 99 S N -0.690 114.998 115.700 -0.020 0.000 2.368 99 S HA -0.224 4.278 4.470 0.054 0.000 0.225 99 S C 2.148 176.740 174.600 -0.013 0.000 1.030 99 S CA 1.710 59.899 58.200 -0.017 0.000 0.999 99 S CB -0.367 62.820 63.200 -0.021 0.000 0.844 99 S HN 0.690 nan 8.310 nan 0.000 0.459 100 Q N -0.025 119.767 119.800 -0.014 0.000 2.170 100 Q HA 0.024 4.397 4.340 0.054 0.000 0.203 100 Q C 1.857 177.853 176.000 -0.007 0.000 0.976 100 Q CA 1.042 56.838 55.803 -0.011 0.000 0.858 100 Q CB -0.184 28.546 28.738 -0.012 0.000 0.907 100 Q HN 0.510 nan 8.270 nan 0.000 0.433 101 L N 0.204 121.424 121.223 -0.006 0.000 2.591 101 L HA -0.005 4.367 4.340 0.054 0.000 0.228 101 L C 0.306 177.175 176.870 -0.001 0.000 1.133 101 L CA 0.183 55.022 54.840 -0.002 0.000 0.880 101 L CB 0.155 42.214 42.059 0.001 0.000 1.033 101 L HN 0.261 nan 8.230 nan 0.000 0.450 102 Q N -0.945 118.853 119.800 -0.003 0.000 2.506 102 Q HA -0.154 4.219 4.340 0.054 0.000 0.268 102 Q C -0.129 175.871 176.000 0.000 0.000 1.002 102 Q CA 0.200 56.002 55.803 -0.002 0.000 1.052 102 Q CB -2.141 26.597 28.738 -0.000 0.000 1.383 102 Q HN 0.256 nan 8.270 nan 0.000 0.537 103 V N 1.096 121.010 119.914 0.000 0.000 2.485 103 V HA -0.046 4.106 4.120 0.054 0.000 0.287 103 V C 1.448 177.539 176.094 -0.004 0.000 1.022 103 V CA 1.190 63.491 62.300 0.002 0.000 1.067 103 V CB 1.041 32.866 31.823 0.004 0.000 0.967 103 V HN 0.284 nan 8.190 nan 0.000 0.479 104 E N 2.960 123.159 120.200 -0.002 0.000 2.485 104 E HA 0.190 4.572 4.350 0.054 0.000 0.213 104 E C -0.153 176.433 176.600 -0.024 0.000 0.923 104 E CA 0.025 56.419 56.400 -0.010 0.000 1.054 104 E CB 0.609 30.308 29.700 -0.002 0.000 1.077 104 E HN 0.804 nan 8.360 nan 0.000 0.509 105 N N 0.448 119.134 118.700 -0.023 0.000 2.295 105 N HA 0.409 5.182 4.740 0.054 0.000 0.293 105 N C -1.299 174.128 175.510 -0.138 0.000 1.040 105 N CA -0.366 52.632 53.050 -0.087 0.000 0.840 105 N CB 2.388 40.871 38.487 -0.006 0.000 1.468 105 N HN -0.110 nan 8.380 nan 0.000 0.478 106 I N 1.757 122.161 120.570 -0.276 0.000 2.433 106 I HA 0.356 4.559 4.170 0.054 0.000 0.292 106 I C -0.834 175.022 176.117 -0.435 0.000 1.001 106 I CA -0.684 60.485 61.300 -0.218 0.000 1.119 106 I CB 1.262 39.200 38.000 -0.103 0.000 1.289 106 I HN 0.471 nan 8.210 nan 0.000 0.438 107 H N 5.502 124.566 119.070 -0.011 0.000 2.538 107 H HA 0.698 5.287 4.556 0.054 0.000 0.353 107 H C -1.151 174.162 175.328 -0.024 0.000 1.109 107 H CA -0.685 55.353 56.048 -0.016 0.000 1.192 107 H CB 2.314 32.068 29.762 -0.013 0.000 1.555 107 H HN 0.387 nan 8.280 nan 0.000 0.518 108 L N 1.619 122.883 121.223 0.069 0.000 2.422 108 L HA 0.718 5.091 4.340 0.054 0.000 0.264 108 L C -0.975 175.907 176.870 0.019 0.000 0.984 108 L CA -0.225 54.626 54.840 0.017 0.000 0.819 108 L CB 2.291 44.331 42.059 -0.031 0.000 1.330 108 L HN 0.577 nan 8.230 nan 0.000 0.410 109 S N 4.437 120.143 115.700 0.010 0.000 2.541 109 S HA 0.839 5.341 4.470 0.054 0.000 0.280 109 S C -1.095 173.509 174.600 0.006 0.000 1.112 109 S CA -0.541 57.666 58.200 0.012 0.000 0.925 109 S CB 0.930 64.141 63.200 0.017 0.000 1.067 109 S HN 0.585 nan 8.310 nan 0.000 0.479 110 I N 2.437 123.015 120.570 0.014 0.000 2.689 110 I HA 0.633 4.835 4.170 0.054 0.000 0.299 110 I C -0.339 175.795 176.117 0.027 0.000 1.059 110 I CA -0.580 60.730 61.300 0.017 0.000 1.055 110 I CB 2.325 40.333 38.000 0.013 0.000 1.243 110 I HN 0.580 nan 8.210 nan 0.000 0.425 111 S N 3.343 119.063 115.700 0.033 0.000 2.537 111 S HA 0.630 5.133 4.470 0.054 0.000 0.270 111 S C -2.165 172.466 174.600 0.052 0.000 1.142 111 S CA -0.655 57.568 58.200 0.038 0.000 0.870 111 S CB 1.641 64.863 63.200 0.036 0.000 1.112 111 S HN 0.752 nan 8.310 nan 0.000 0.466 112 D N 1.647 122.077 120.400 0.050 0.000 2.596 112 D HA 0.587 5.259 4.640 0.054 0.000 0.234 112 D C -0.457 175.875 176.300 0.054 0.000 1.181 112 D CA -0.519 53.519 54.000 0.064 0.000 0.856 112 D CB 1.308 42.142 40.800 0.056 0.000 1.498 112 D HN 0.413 nan 8.370 nan 0.000 0.446 113 E N -0.090 120.152 120.200 0.069 0.000 2.538 113 E HA 0.276 4.659 4.350 0.054 0.000 0.232 113 E C 0.955 177.542 176.600 -0.021 0.000 0.830 113 E CA -0.839 55.586 56.400 0.041 0.000 0.916 113 E CB 1.810 31.561 29.700 0.085 0.000 1.567 113 E HN 0.474 nan 8.360 nan 0.000 0.389 114 R N -0.072 120.374 120.500 -0.090 0.000 2.096 114 R HA -0.185 4.188 4.340 0.054 0.000 0.240 114 R C 1.435 177.481 176.300 -0.423 0.000 1.139 114 R CA 2.020 57.944 56.100 -0.293 0.000 0.952 114 R CB -0.127 29.906 30.300 -0.446 0.000 0.854 114 R HN 0.429 nan 8.270 nan 0.000 0.436 115 H N -3.397 115.597 119.070 -0.126 0.000 2.885 115 H HA 0.189 4.776 4.556 0.052 0.000 0.260 115 H C -0.609 174.347 175.328 -0.621 0.000 0.985 115 H CA -0.092 55.720 56.048 -0.394 0.000 1.210 115 H CB 0.702 30.136 29.762 -0.547 0.000 1.466 115 H HN 0.047 nan 8.280 nan 0.000 0.493 116 Y N -0.094 120.276 120.300 0.117 0.000 2.477 116 Y HA 0.663 5.246 4.550 0.056 0.000 0.347 116 Y C -0.168 175.770 175.900 0.063 0.000 0.981 116 Y CA -1.255 56.897 58.100 0.087 0.000 1.033 116 Y CB 1.708 40.217 38.460 0.080 0.000 1.245 116 Y HN 0.036 nan 8.280 nan 0.000 0.455 120 T N 0.669 115.215 114.554 -0.013 0.000 2.893 120 T HA 0.674 5.057 4.350 0.054 0.000 0.293 120 T C -1.093 173.597 174.700 -0.016 0.000 1.027 120 T CA -0.444 61.646 62.100 -0.017 0.000 0.988 120 T CB 1.689 70.552 68.868 -0.009 0.000 1.043 120 T HN 1.056 nan 8.240 nan 0.000 0.461 121 V N 3.637 123.538 119.914 -0.022 0.000 2.709 121 V HA 0.616 4.768 4.120 0.054 0.000 0.308 121 V C -0.807 175.293 176.094 0.011 0.000 1.062 121 V CA -0.787 61.507 62.300 -0.010 0.000 0.901 121 V CB 1.921 33.715 31.823 -0.050 0.000 1.003 121 V HN 0.772 nan 8.190 nan 0.000 0.425 122 I N 5.134 125.737 120.570 0.054 0.000 2.466 122 I HA 0.497 4.699 4.170 0.054 0.000 0.289 122 I C -0.916 175.263 176.117 0.103 0.000 1.026 122 I CA -0.511 60.828 61.300 0.065 0.000 1.078 122 I CB 1.969 40.003 38.000 0.057 0.000 1.249 122 I HN 0.320 nan 8.210 nan 0.000 0.429 123 L N 6.442 127.704 121.223 0.065 0.000 2.307 123 L HA 0.569 4.941 4.340 0.054 0.000 0.284 123 L C -0.179 176.730 176.870 0.064 0.000 1.023 123 L CA -0.496 54.380 54.840 0.060 0.000 0.810 123 L CB 1.473 43.554 42.059 0.036 0.000 1.231 123 L HN 0.650 nan 8.230 nan 0.000 0.423 124 E N 2.797 123.042 120.200 0.073 0.000 2.343 124 E HA 0.610 4.993 4.350 0.054 0.000 0.270 124 E C -1.159 175.465 176.600 0.040 0.000 0.895 124 E CA -1.125 55.312 56.400 0.062 0.000 0.767 124 E CB 2.400 32.154 29.700 0.090 0.000 1.248 124 E HN 0.440 nan 8.360 nan 0.000 0.440 125 R N 1.216 121.733 120.500 0.028 0.000 2.596 125 R HA 0.452 4.824 4.340 0.054 0.000 0.267 125 R C -0.043 176.268 176.300 0.018 0.000 1.026 125 R CA -0.470 55.641 56.100 0.018 0.000 1.087 125 R CB 0.868 31.175 30.300 0.012 0.000 1.132 125 R HN 0.631 nan 8.270 nan 0.000 0.531 126 R N 0.000 120.507 120.500 0.012 0.000 2.786 126 R HA 0.000 4.373 4.340 0.054 0.000 0.208 126 R CA 0.000 56.107 56.100 0.011 0.000 0.921 126 R CB 0.000 30.305 30.300 0.009 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535