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 3lz0_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.601 176.600 0.002 0.000 0.988 20 K CA 0.000 56.288 56.287 0.002 0.000 0.838 20 K CB 0.000 32.501 32.500 0.002 0.000 1.064 21 V N 4.724 124.639 119.914 0.002 0.000 2.843 21 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 21 V C -0.844 175.252 176.094 0.003 0.000 1.065 21 V CA 0.109 62.410 62.300 0.002 0.000 1.116 21 V CB 0.225 32.049 31.823 0.002 0.000 0.968 21 V HN 0.670 nan 8.190 nan 0.000 0.487 22 L N 7.268 128.493 121.223 0.003 0.000 2.356 22 L HA 0.721 5.061 4.340 -0.000 0.000 0.277 22 L C -0.175 176.698 176.870 0.004 0.000 0.996 22 L CA -0.478 54.364 54.840 0.004 0.000 0.822 22 L CB 1.751 43.812 42.059 0.004 0.000 1.256 22 L HN 0.683 nan 8.230 nan 0.000 0.413 23 R N 1.647 122.150 120.500 0.005 0.000 2.566 23 R HA 0.273 4.613 4.340 -0.000 0.000 0.271 23 R C -0.737 175.567 176.300 0.006 0.000 1.071 23 R CA -0.427 55.676 56.100 0.005 0.000 0.915 23 R CB 1.338 31.641 30.300 0.004 0.000 1.228 23 R HN 0.640 nan 8.270 nan 0.000 0.449 24 D N 1.328 121.732 120.400 0.007 0.000 3.059 24 D HA -0.201 4.439 4.640 -0.000 0.000 0.220 24 D C 0.263 176.569 176.300 0.010 0.000 1.169 24 D CA 1.366 55.371 54.000 0.009 0.000 0.902 24 D CB -0.438 40.367 40.800 0.007 0.000 1.116 24 D HN 0.657 nan 8.370 nan 0.000 0.417 25 N N 0.043 118.749 118.700 0.010 0.000 2.205 25 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 25 N C 1.981 177.500 175.510 0.015 0.000 1.015 25 N CA 1.150 54.207 53.050 0.012 0.000 0.862 25 N CB -0.210 38.284 38.487 0.011 0.000 0.986 25 N HN 0.472 nan 8.380 nan 0.000 0.429 26 I N 2.048 122.630 120.570 0.019 0.000 2.358 26 I HA -0.282 3.888 4.170 -0.000 0.000 0.257 26 I C 1.592 177.722 176.117 0.023 0.000 1.123 26 I CA 1.494 62.809 61.300 0.025 0.000 1.393 26 I CB -0.087 37.929 38.000 0.027 0.000 1.073 26 I HN 0.116 nan 8.210 nan 0.000 0.437 27 Q N -0.098 119.712 119.800 0.017 0.000 2.444 27 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 27 Q C 2.062 178.067 176.000 0.008 0.000 0.948 27 Q CA 0.767 56.578 55.803 0.013 0.000 0.946 27 Q CB -0.136 28.607 28.738 0.008 0.000 1.027 27 Q HN 0.670 nan 8.270 nan 0.000 0.513 28 G N 1.499 110.305 108.800 0.011 0.000 2.402 28 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 28 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 28 G C 1.059 175.965 174.900 0.010 0.000 1.162 28 G CA -0.078 45.027 45.100 0.009 0.000 0.777 28 G HN 0.291 nan 8.290 nan 0.000 0.539 29 I N 4.085 124.666 120.570 0.018 0.000 3.141 29 I HA -0.018 4.152 4.170 -0.000 0.000 0.316 29 I C 1.427 177.555 176.117 0.018 0.000 1.114 29 I CA 0.155 61.469 61.300 0.024 0.000 2.593 29 I CB -2.489 35.533 38.000 0.036 0.000 1.708 29 I HN 0.122 nan 8.210 nan 0.000 1.207 30 T N 0.094 114.649 114.554 0.001 0.000 2.785 30 T HA -0.101 4.249 4.350 -0.000 0.000 0.341 30 T C 1.319 175.997 174.700 -0.037 0.000 1.093 30 T CA -0.087 61.999 62.100 -0.024 0.000 1.103 30 T CB 1.403 70.254 68.868 -0.028 0.000 1.011 30 T HN 0.607 nan 8.240 nan 0.000 0.549 31 K N 1.316 121.644 120.400 -0.119 0.000 2.103 31 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 31 K C -0.563 175.951 176.600 -0.143 0.000 1.052 31 K CA 0.648 56.781 56.287 -0.257 0.000 0.945 31 K CB -0.987 31.174 32.500 -0.565 0.000 0.722 31 K HN 0.536 nan 8.250 nan 0.000 0.443 32 P HA -0.143 nan 4.420 nan 0.000 0.218 32 P C 0.965 178.269 177.300 0.007 0.000 1.149 32 P CA 1.642 64.721 63.100 -0.036 0.000 0.817 32 P CB 0.061 31.740 31.700 -0.035 0.000 0.785 33 A N 0.766 123.592 122.820 0.010 0.000 1.832 33 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 33 A C 2.270 179.885 177.584 0.050 0.000 1.204 33 A CA 1.233 53.284 52.037 0.025 0.000 0.606 33 A CB -1.600 17.411 19.000 0.018 0.000 0.849 33 A HN 0.093 nan 8.150 nan 0.000 0.445 34 I N -0.052 120.565 120.570 0.078 0.000 2.576 34 I HA -0.333 3.837 4.170 -0.000 0.000 0.263 34 I C 2.487 178.693 176.117 0.149 0.000 1.183 34 I CA 1.823 63.197 61.300 0.124 0.000 1.432 34 I CB -0.442 37.696 38.000 0.229 0.000 1.100 34 I HN 0.468 nan 8.210 nan 0.000 0.452 35 R N 1.493 122.080 120.500 0.144 0.000 2.048 35 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 35 R C 2.489 178.827 176.300 0.064 0.000 1.163 35 R CA 0.600 56.780 56.100 0.133 0.000 0.956 35 R CB -0.204 30.166 30.300 0.116 0.000 0.849 35 R HN 0.111 nan 8.270 nan 0.000 0.435 36 R N 0.662 121.188 120.500 0.043 0.000 2.159 36 R HA -0.228 4.112 4.340 -0.000 0.000 0.249 36 R C 2.444 178.754 176.300 0.018 0.000 1.136 36 R CA 2.377 58.492 56.100 0.025 0.000 0.951 36 R CB -1.001 29.310 30.300 0.018 0.000 0.876 36 R HN 0.303 nan 8.270 nan 0.000 0.440 37 L N 0.209 121.442 121.223 0.017 0.000 2.013 37 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 37 L C 2.730 179.598 176.870 -0.002 0.000 1.073 37 L CA 1.531 56.372 54.840 0.002 0.000 0.753 37 L CB -0.669 41.387 42.059 -0.005 0.000 0.890 37 L HN 0.294 nan 8.230 nan 0.000 0.432 38 A N -0.649 122.175 122.820 0.006 0.000 2.131 38 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 38 A C 2.377 179.959 177.584 -0.003 0.000 1.158 38 A CA 1.301 53.335 52.037 -0.005 0.000 0.665 38 A CB -0.365 18.633 19.000 -0.003 0.000 0.795 38 A HN 0.299 nan 8.150 nan 0.000 0.460 39 R N -0.925 119.578 120.500 0.005 0.000 2.075 39 R HA 0.032 4.371 4.340 -0.000 0.000 0.220 39 R C 2.226 178.526 176.300 -0.001 0.000 1.118 39 R CA 1.096 57.199 56.100 0.005 0.000 0.986 39 R CB -0.575 29.732 30.300 0.011 0.000 0.884 39 R HN 0.595 nan 8.270 nan 0.000 0.439 40 R N 0.734 121.233 120.500 -0.002 0.000 2.303 40 R HA -0.092 4.248 4.340 -0.000 0.000 0.225 40 R C 1.627 177.921 176.300 -0.011 0.000 1.114 40 R CA 1.440 57.537 56.100 -0.006 0.000 1.007 40 R CB -0.274 30.023 30.300 -0.006 0.000 0.861 40 R HN 0.266 nan 8.270 nan 0.000 0.471 41 G N -1.680 107.112 108.800 -0.013 0.000 3.088 41 G HA2 0.188 4.148 3.960 -0.000 0.000 0.217 41 G HA3 0.188 4.148 3.960 -0.000 0.000 0.217 41 G C 0.819 175.709 174.900 -0.017 0.000 1.159 41 G CA 0.267 45.355 45.100 -0.019 0.000 0.760 41 G HN 0.473 nan 8.290 nan 0.000 0.550 42 G N -0.943 107.850 108.800 -0.012 0.000 2.157 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 42 G C 0.219 175.113 174.900 -0.010 0.000 0.979 42 G CA 0.113 45.207 45.100 -0.010 0.000 0.650 42 G HN 0.712 nan 8.290 nan 0.000 0.529 43 V N 0.904 120.811 119.914 -0.012 0.000 2.530 43 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 43 V C 1.408 177.499 176.094 -0.005 0.000 1.048 43 V CA 0.827 63.118 62.300 -0.013 0.000 0.997 43 V CB 1.644 33.454 31.823 -0.022 0.000 0.987 43 V HN 0.363 nan 8.190 nan 0.000 0.477 44 K N 3.448 123.845 120.400 -0.005 0.000 2.286 44 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 44 K C 0.930 177.533 176.600 0.005 0.000 1.078 44 K CA -0.049 56.238 56.287 0.001 0.000 0.957 44 K CB 0.493 32.993 32.500 -0.000 0.000 1.018 44 K HN 0.546 nan 8.250 nan 0.000 0.484 45 R N 1.356 121.854 120.500 -0.002 0.000 2.360 45 R HA 0.399 4.739 4.340 -0.000 0.000 0.318 45 R C -1.300 174.991 176.300 -0.015 0.000 0.950 45 R CA -0.283 55.816 56.100 -0.001 0.000 0.837 45 R CB 1.045 31.344 30.300 -0.002 0.000 1.165 45 R HN 0.082 nan 8.270 nan 0.000 0.458 46 I N 3.171 123.737 120.570 -0.008 0.000 2.355 46 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 46 I C 0.216 176.298 176.117 -0.059 0.000 0.999 46 I CA -0.595 60.670 61.300 -0.057 0.000 1.163 46 I CB 1.870 39.839 38.000 -0.052 0.000 1.316 46 I HN 0.581 nan 8.210 nan 0.000 0.454 47 S N 4.244 119.886 115.700 -0.097 0.000 2.562 47 S HA 0.129 4.599 4.470 -0.000 0.000 0.281 47 S C 1.491 176.028 174.600 -0.105 0.000 1.333 47 S CA 0.117 58.275 58.200 -0.071 0.000 1.052 47 S CB 1.318 64.478 63.200 -0.068 0.000 0.884 47 S HN 0.839 nan 8.310 nan 0.000 0.506 48 G N 3.506 112.318 108.800 0.020 0.000 2.462 48 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 48 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 48 G C 1.129 176.079 174.900 0.085 0.000 1.121 48 G CA 0.463 45.648 45.100 0.142 0.000 0.758 48 G HN 0.751 nan 8.290 nan 0.000 0.559 49 L N 0.737 121.957 121.223 -0.005 0.000 2.610 49 L HA 0.112 4.451 4.340 -0.000 0.000 0.232 49 L C 2.309 179.131 176.870 -0.079 0.000 1.149 49 L CA -0.257 54.575 54.840 -0.013 0.000 0.872 49 L CB -0.173 41.879 42.059 -0.011 0.000 0.992 49 L HN 0.162 nan 8.230 nan 0.000 0.447 50 I N -0.619 119.817 120.570 -0.223 0.000 2.233 50 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 50 I C 2.440 178.390 176.117 -0.279 0.000 1.093 50 I CA 1.668 62.781 61.300 -0.311 0.000 1.380 50 I CB -0.832 36.888 38.000 -0.467 0.000 1.067 50 I HN 0.229 nan 8.210 nan 0.000 0.413 51 Y N 1.180 121.479 120.300 -0.002 0.000 2.207 51 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 51 Y C 2.619 178.520 175.900 0.001 0.000 1.156 51 Y CA 1.015 59.115 58.100 -0.001 0.000 1.182 51 Y CB -0.658 37.801 38.460 -0.001 0.000 0.979 51 Y HN 0.177 nan 8.280 nan 0.000 0.521 52 E N 0.171 120.442 120.200 0.118 0.000 2.112 52 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 52 E C 2.070 178.691 176.600 0.036 0.000 0.979 52 E CA 0.837 57.280 56.400 0.072 0.000 0.814 52 E CB -0.106 29.630 29.700 0.059 0.000 0.762 52 E HN 0.528 nan 8.360 nan 0.000 0.460 53 E N 0.108 120.313 120.200 0.008 0.000 2.153 53 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 53 E C 1.787 178.386 176.600 -0.001 0.000 0.988 53 E CA 1.670 58.067 56.400 -0.004 0.000 0.811 53 E CB 0.064 29.749 29.700 -0.026 0.000 0.746 53 E HN 0.105 nan 8.360 nan 0.000 0.466 54 T N 0.100 114.652 114.554 -0.004 0.000 2.737 54 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 54 T C 1.751 176.466 174.700 0.025 0.000 1.038 54 T CA 1.186 63.286 62.100 0.001 0.000 1.144 54 T CB -0.189 68.679 68.868 0.000 0.000 0.866 54 T HN 0.173 nan 8.240 nan 0.000 0.434 55 R N 0.691 121.217 120.500 0.043 0.000 2.105 55 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 55 R C 2.875 179.201 176.300 0.043 0.000 1.135 55 R CA 1.279 57.408 56.100 0.047 0.000 0.967 55 R CB -0.816 29.515 30.300 0.052 0.000 0.861 55 R HN 0.465 nan 8.270 nan 0.000 0.442 56 G N 0.682 109.503 108.800 0.036 0.000 2.459 56 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 56 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 56 G C 1.478 176.404 174.900 0.043 0.000 1.183 56 G CA 0.818 45.938 45.100 0.033 0.000 0.776 56 G HN 0.145 nan 8.290 nan 0.000 0.552 57 V N 0.634 120.572 119.914 0.040 0.000 2.295 57 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 57 V C 2.722 178.873 176.094 0.095 0.000 1.049 57 V CA 1.720 64.051 62.300 0.053 0.000 1.024 57 V CB -0.374 31.462 31.823 0.022 0.000 0.648 57 V HN 0.360 nan 8.190 nan 0.000 0.447 58 L N 0.271 121.541 121.223 0.078 0.000 2.079 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 58 L C 2.351 179.323 176.870 0.169 0.000 1.081 58 L CA 2.202 57.114 54.840 0.119 0.000 0.752 58 L CB -0.766 41.336 42.059 0.071 0.000 0.896 58 L HN 0.241 nan 8.230 nan 0.000 0.433 59 K N -1.125 119.338 120.400 0.104 0.000 2.002 59 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 59 K C 1.915 178.559 176.600 0.074 0.000 1.048 59 K CA 1.931 58.264 56.287 0.078 0.000 0.930 59 K CB -0.215 32.315 32.500 0.050 0.000 0.714 59 K HN 0.263 nan 8.250 nan 0.000 0.438 60 V N 1.203 121.164 119.914 0.079 0.000 2.392 60 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 60 V C 2.008 178.148 176.094 0.077 0.000 1.059 60 V CA 1.923 64.260 62.300 0.063 0.000 1.051 60 V CB -0.628 31.235 31.823 0.067 0.000 0.658 60 V HN 0.328 nan 8.190 nan 0.000 0.455 61 F N 0.570 120.522 119.950 0.002 0.000 2.051 61 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 61 F C 2.054 177.856 175.800 0.003 0.000 1.122 61 F CA 1.816 59.817 58.000 0.003 0.000 1.201 61 F CB -0.349 38.652 39.000 0.001 0.000 0.978 61 F HN 0.017 nan 8.300 nan 0.000 0.472 62 L N 0.197 121.421 121.223 0.002 0.000 2.131 62 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 62 L C 2.274 179.064 176.870 -0.133 0.000 1.092 62 L CA 1.543 56.320 54.840 -0.105 0.000 0.759 62 L CB -0.707 41.377 42.059 0.041 0.000 0.903 62 L HN 0.223 nan 8.230 nan 0.000 0.435 63 E N -0.350 119.802 120.200 -0.080 0.000 2.150 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 63 E C 1.806 178.342 176.600 -0.106 0.000 0.985 63 E CA 0.729 57.089 56.400 -0.067 0.000 0.814 63 E CB 0.039 29.720 29.700 -0.032 0.000 0.752 63 E HN 0.479 nan 8.360 nan 0.000 0.466 64 N N 0.037 118.638 118.700 -0.165 0.000 2.207 64 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 64 N C 1.891 177.277 175.510 -0.206 0.000 1.020 64 N CA 0.818 53.764 53.050 -0.173 0.000 0.858 64 N CB -0.146 38.248 38.487 -0.155 0.000 0.991 64 N HN 0.011 nan 8.380 nan 0.000 0.427 65 V N 1.735 121.445 119.914 -0.341 0.000 2.427 65 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 65 V C 2.118 178.133 176.094 -0.133 0.000 1.051 65 V CA 1.157 63.295 62.300 -0.270 0.000 1.048 65 V CB -0.434 31.151 31.823 -0.397 0.000 0.666 65 V HN 0.197 nan 8.190 nan 0.000 0.456 66 I N -0.356 120.140 120.570 -0.124 0.000 2.406 66 I HA -0.104 4.066 4.170 -0.000 0.000 0.249 66 I C 2.641 178.732 176.117 -0.042 0.000 1.122 66 I CA 1.053 62.316 61.300 -0.062 0.000 1.431 66 I CB -0.557 37.412 38.000 -0.051 0.000 1.087 66 I HN 0.162 nan 8.210 nan 0.000 0.424 67 R N 1.579 122.045 120.500 -0.056 0.000 2.112 67 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 67 R C 1.733 178.003 176.300 -0.050 0.000 1.137 67 R CA 2.626 58.697 56.100 -0.049 0.000 0.944 67 R CB -0.286 29.981 30.300 -0.054 0.000 0.857 67 R HN 0.278 nan 8.270 nan 0.000 0.435 68 D N -0.170 120.201 120.400 -0.048 0.000 2.097 68 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 68 D C 1.814 178.147 176.300 0.056 0.000 0.984 68 D CA 1.550 55.526 54.000 -0.040 0.000 0.826 68 D CB -0.357 40.446 40.800 0.005 0.000 0.973 68 D HN 0.411 nan 8.370 nan 0.000 0.460 69 A N 0.507 123.384 122.820 0.096 0.000 1.873 69 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 69 A C 2.490 180.156 177.584 0.138 0.000 1.193 69 A CA 1.776 53.907 52.037 0.155 0.000 0.629 69 A CB -1.007 18.027 19.000 0.057 0.000 0.826 69 A HN 0.155 nan 8.150 nan 0.000 0.447 70 V N -0.272 119.675 119.914 0.054 0.000 2.255 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 70 V C 2.758 178.870 176.094 0.031 0.000 1.051 70 V CA 2.572 64.894 62.300 0.037 0.000 1.018 70 V CB -1.393 30.434 31.823 0.007 0.000 0.641 70 V HN 0.652 nan 8.190 nan 0.000 0.445 71 T N -0.889 113.649 114.554 -0.028 0.000 2.685 71 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 71 T C 1.678 176.339 174.700 -0.065 0.000 1.034 71 T CA 2.299 64.349 62.100 -0.085 0.000 1.149 71 T CB -0.491 68.260 68.868 -0.194 0.000 0.860 71 T HN 0.541 nan 8.240 nan 0.000 0.449 72 Y N 1.738 122.073 120.300 0.058 0.000 2.145 72 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 72 Y C 3.101 179.059 175.900 0.096 0.000 1.145 72 Y CA 1.304 59.450 58.100 0.075 0.000 1.148 72 Y CB -0.869 37.648 38.460 0.095 0.000 0.981 72 Y HN 0.229 nan 8.280 nan 0.000 0.507 73 T N -0.573 114.107 114.554 0.210 0.000 2.788 73 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 73 T C 1.496 176.265 174.700 0.114 0.000 1.044 73 T CA 1.607 63.791 62.100 0.140 0.000 1.139 73 T CB -0.292 68.629 68.868 0.089 0.000 0.867 73 T HN 0.422 nan 8.240 nan 0.000 0.454 74 E N 0.022 120.278 120.200 0.094 0.000 2.106 74 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 74 E C 2.253 178.904 176.600 0.084 0.000 0.984 74 E CA 0.786 57.223 56.400 0.061 0.000 0.806 74 E CB -0.165 29.552 29.700 0.027 0.000 0.750 74 E HN 0.492 nan 8.360 nan 0.000 0.458 75 H N 0.602 119.692 119.070 0.034 0.000 2.357 75 H HA 0.068 4.624 4.556 -0.000 0.000 0.301 75 H C 1.674 177.037 175.328 0.059 0.000 1.082 75 H CA 1.518 57.590 56.048 0.040 0.000 1.342 75 H CB 0.016 29.804 29.762 0.044 0.000 1.389 75 H HN 0.116 nan 8.280 nan 0.000 0.511 76 A N 0.969 123.973 122.820 0.306 0.000 2.248 76 A HA -0.035 4.284 4.320 -0.000 0.000 0.210 76 A C 0.891 178.547 177.584 0.120 0.000 1.174 76 A CA 0.608 52.772 52.037 0.212 0.000 0.750 76 A CB -0.566 18.535 19.000 0.169 0.000 0.780 76 A HN 0.541 nan 8.150 nan 0.000 0.478 77 K N -0.853 119.597 120.400 0.084 0.000 3.257 77 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 77 K C -0.350 176.274 176.600 0.040 0.000 0.984 77 K CA 0.907 57.217 56.287 0.038 0.000 0.739 77 K CB -1.136 31.375 32.500 0.019 0.000 1.351 77 K HN 0.690 nan 8.250 nan 0.000 0.463 78 R N 0.029 120.558 120.500 0.047 0.000 2.854 78 R HA 0.325 4.665 4.340 -0.000 0.000 0.271 78 R C 0.541 176.860 176.300 0.031 0.000 0.994 78 R CA -1.017 55.107 56.100 0.040 0.000 0.945 78 R CB 1.140 31.471 30.300 0.050 0.000 1.194 78 R HN 0.046 nan 8.270 nan 0.000 0.476 79 K N 0.235 120.650 120.400 0.024 0.000 2.358 79 K HA 0.151 4.471 4.320 -0.000 0.000 0.197 79 K C -0.268 176.343 176.600 0.018 0.000 1.025 79 K CA 0.374 56.672 56.287 0.018 0.000 1.104 79 K CB 1.054 33.562 32.500 0.013 0.000 0.855 79 K HN 0.448 nan 8.250 nan 0.000 0.531 80 T N 1.434 116.001 114.554 0.022 0.000 2.812 80 T HA 0.294 4.644 4.350 -0.000 0.000 0.282 80 T C -0.233 174.480 174.700 0.022 0.000 0.990 80 T CA -0.648 61.462 62.100 0.018 0.000 0.960 80 T CB 2.499 71.376 68.868 0.015 0.000 0.948 80 T HN -0.246 nan 8.240 nan 0.000 0.438 81 V N 4.478 124.401 119.914 0.016 0.000 2.432 81 V HA 0.407 4.526 4.120 -0.000 0.000 0.271 81 V C 0.979 177.073 176.094 -0.000 0.000 1.046 81 V CA -0.599 61.710 62.300 0.016 0.000 0.945 81 V CB 0.762 32.591 31.823 0.010 0.000 0.992 81 V HN 1.121 nan 8.190 nan 0.000 0.471 82 T N 2.157 116.709 114.554 -0.004 0.000 2.934 82 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 82 T C 1.346 176.009 174.700 -0.061 0.000 1.005 82 T CA -0.054 62.031 62.100 -0.025 0.000 1.041 82 T CB 1.820 70.674 68.868 -0.022 0.000 1.042 82 T HN 0.686 nan 8.240 nan 0.000 0.505 83 A N 1.560 124.341 122.820 -0.065 0.000 1.948 83 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 83 A C 2.275 179.766 177.584 -0.155 0.000 1.177 83 A CA 1.508 53.486 52.037 -0.099 0.000 0.636 83 A CB -0.903 18.090 19.000 -0.012 0.000 0.815 83 A HN 0.768 nan 8.150 nan 0.000 0.449 84 M N -0.117 119.366 119.600 -0.196 0.000 2.175 84 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 84 M C 1.420 177.419 176.300 -0.502 0.000 1.063 84 M CA 1.265 56.309 55.300 -0.427 0.000 1.119 84 M CB -1.432 30.909 32.600 -0.431 0.000 1.377 84 M HN 0.381 nan 8.290 nan 0.000 0.415 85 D N 0.043 120.325 120.400 -0.196 0.000 2.117 85 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 85 D C 2.252 178.545 176.300 -0.011 0.000 0.982 85 D CA 1.061 55.044 54.000 -0.029 0.000 0.828 85 D CB -0.247 40.605 40.800 0.087 0.000 0.967 85 D HN 0.153 nan 8.370 nan 0.000 0.464 86 V N 1.063 120.940 119.914 -0.061 0.000 2.282 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 86 V C 2.703 178.761 176.094 -0.061 0.000 1.057 86 V CA 1.249 63.512 62.300 -0.062 0.000 1.032 86 V CB -0.602 31.148 31.823 -0.122 0.000 0.645 86 V HN 0.058 nan 8.190 nan 0.000 0.447 87 V N -1.471 118.359 119.914 -0.140 0.000 2.453 87 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 87 V C 2.111 178.205 176.094 0.001 0.000 1.048 87 V CA 1.829 64.074 62.300 -0.092 0.000 1.049 87 V CB -0.703 31.038 31.823 -0.137 0.000 0.672 87 V HN 0.567 nan 8.190 nan 0.000 0.457 88 Y N -0.122 120.106 120.300 -0.121 0.000 2.274 88 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 88 Y C 2.485 178.353 175.900 -0.052 0.000 1.145 88 Y CA 0.548 58.520 58.100 -0.213 0.000 1.203 88 Y CB -0.162 37.923 38.460 -0.625 0.000 0.984 88 Y HN 0.302 nan 8.280 nan 0.000 0.533 89 A N 0.534 123.472 122.820 0.197 0.000 1.840 89 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 89 A C 2.104 179.759 177.584 0.119 0.000 1.198 89 A CA 1.129 53.300 52.037 0.223 0.000 0.608 89 A CB -1.084 18.009 19.000 0.156 0.000 0.839 89 A HN 0.387 nan 8.150 nan 0.000 0.443 90 L N -0.152 121.114 121.223 0.072 0.000 2.010 90 L HA -0.335 4.005 4.340 -0.000 0.000 0.219 90 L C 2.612 179.535 176.870 0.088 0.000 1.077 90 L CA 2.370 57.251 54.840 0.070 0.000 0.773 90 L CB -0.611 41.492 42.059 0.073 0.000 0.892 90 L HN 0.531 nan 8.230 nan 0.000 0.436 91 K N 0.063 120.526 120.400 0.106 0.000 2.044 91 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 91 K C 2.338 178.994 176.600 0.092 0.000 1.049 91 K CA 1.567 57.918 56.287 0.106 0.000 0.927 91 K CB -0.169 32.413 32.500 0.135 0.000 0.713 91 K HN 0.094 nan 8.250 nan 0.000 0.443 92 R N 0.019 120.586 120.500 0.110 0.000 2.096 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 92 R C 1.809 178.149 176.300 0.066 0.000 1.139 92 R CA 1.838 57.998 56.100 0.099 0.000 0.952 92 R CB -0.191 30.195 30.300 0.143 0.000 0.854 92 R HN 0.438 nan 8.270 nan 0.000 0.436 93 Q N -0.432 119.405 119.800 0.061 0.000 2.329 93 Q HA 0.069 4.409 4.340 -0.000 0.000 0.208 93 Q C 0.634 176.669 176.000 0.058 0.000 0.934 93 Q CA 0.688 56.518 55.803 0.046 0.000 0.951 93 Q CB 0.585 29.339 28.738 0.027 0.000 1.017 93 Q HN 0.566 nan 8.270 nan 0.000 0.490 94 G N 2.357 111.191 108.800 0.057 0.000 2.305 94 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.287 94 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.287 94 G C 0.129 175.062 174.900 0.055 0.000 1.036 94 G CA 0.168 45.298 45.100 0.051 0.000 0.887 94 G HN 0.350 nan 8.290 nan 0.000 0.505 95 R N 0.326 120.867 120.500 0.069 0.000 2.782 95 R HA 0.200 4.540 4.340 -0.000 0.000 0.293 95 R C 0.175 176.509 176.300 0.056 0.000 1.333 95 R CA -0.390 55.755 56.100 0.074 0.000 1.479 95 R CB 0.365 30.753 30.300 0.146 0.000 1.306 95 R HN 0.250 nan 8.270 nan 0.000 0.654 96 T N 1.931 116.502 114.554 0.028 0.000 2.946 96 T HA 0.046 4.396 4.350 -0.000 0.000 0.312 96 T C -0.010 174.676 174.700 -0.024 0.000 1.066 96 T CA 0.495 62.611 62.100 0.027 0.000 1.138 96 T CB 0.641 69.522 68.868 0.020 0.000 1.014 96 T HN 0.222 nan 8.240 nan 0.000 0.544 97 L N 3.989 125.249 121.223 0.061 0.000 2.409 97 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 97 L C -1.594 175.448 176.870 0.287 0.000 0.980 97 L CA -0.789 54.107 54.840 0.094 0.000 0.826 97 L CB 1.120 43.263 42.059 0.139 0.000 1.268 97 L HN 0.462 nan 8.230 nan 0.000 0.407 98 Y N 3.580 123.935 120.300 0.092 0.000 2.387 98 Y HA 0.709 5.259 4.550 0.001 0.000 0.330 98 Y C 1.184 177.110 175.900 0.044 0.000 1.133 98 Y CA -1.115 57.020 58.100 0.058 0.000 1.152 98 Y CB 1.899 40.373 38.460 0.023 0.000 1.215 98 Y HN 0.737 nan 8.280 nan 0.000 0.466 99 G N 0.721 109.590 108.800 0.115 0.000 2.260 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.179 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.179 99 G C -0.015 174.590 174.900 -0.492 0.000 1.002 99 G CA -0.376 44.607 45.100 -0.195 0.000 0.677 99 G HN 0.492 nan 8.290 nan 0.000 0.486 100 F N 1.341 121.300 119.950 0.014 0.000 2.815 100 F HA 0.531 5.058 4.527 -0.000 0.000 0.323 100 F C 1.202 176.970 175.800 -0.052 0.000 1.151 100 F CA 0.534 58.523 58.000 -0.018 0.000 1.191 100 F CB 1.506 40.495 39.000 -0.019 0.000 1.069 100 F HN 0.847 nan 8.300 nan 0.000 0.514 101 G N -0.142 108.692 108.800 0.056 0.000 2.541 101 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 101 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 101 G C -0.181 174.707 174.900 -0.020 0.000 1.286 101 G CA -0.331 44.766 45.100 -0.005 0.000 0.894 101 G HN 1.143 nan 8.290 nan 0.000 0.575 102 G N 0.000 108.774 108.800 -0.043 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925