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 3ohd_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.607 176.600 0.011 0.000 0.000 19 K CA 0.000 56.294 56.287 0.012 0.000 0.000 19 K CB 0.000 32.507 32.500 0.011 0.000 0.000 20 A N 1.562 124.392 122.820 0.016 0.000 1.757 20 A HA 0.200 4.520 4.320 -0.000 0.000 0.239 20 A C -1.421 176.178 177.584 0.025 0.000 1.739 20 A CA -0.716 51.330 52.037 0.015 0.000 1.801 20 A CB -0.041 18.964 19.000 0.008 0.000 0.739 20 A HN -0.045 nan 8.150 nan 0.000 0.864 21 K N 1.642 122.061 120.400 0.032 0.000 2.307 21 K HA 0.158 4.478 4.320 -0.000 0.000 0.285 21 K C 1.411 178.050 176.600 0.064 0.000 1.073 21 K CA 0.029 56.345 56.287 0.049 0.000 0.996 21 K CB 0.629 33.158 32.500 0.048 0.000 0.994 21 K HN 0.532 nan 8.250 nan 0.000 0.452 22 V N 2.570 122.534 119.914 0.084 0.000 3.244 22 V HA -0.270 3.850 4.120 -0.000 0.000 0.273 22 V C 2.200 178.371 176.094 0.128 0.000 1.180 22 V CA 1.673 64.025 62.300 0.086 0.000 1.182 22 V CB -0.880 31.024 31.823 0.136 0.000 0.796 22 V HN 0.606 nan 8.190 nan 0.000 0.543 23 K N 2.208 122.704 120.400 0.161 0.000 2.007 23 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 23 K C 1.975 178.672 176.600 0.162 0.000 1.047 23 K CA 1.703 58.117 56.287 0.212 0.000 0.937 23 K CB -0.598 32.007 32.500 0.175 0.000 0.718 23 K HN 0.326 nan 8.250 nan 0.000 0.438 24 A N -0.037 122.842 122.820 0.099 0.000 2.239 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.209 24 A C 1.634 179.241 177.584 0.038 0.000 1.171 24 A CA 1.367 53.447 52.037 0.071 0.000 0.768 24 A CB -0.767 18.262 19.000 0.049 0.000 0.790 24 A HN 0.454 nan 8.150 nan 0.000 0.478 25 T N 0.134 114.695 114.554 0.013 0.000 3.118 25 T HA 0.279 4.629 4.350 -0.000 0.000 0.260 25 T C 0.335 174.989 174.700 -0.077 0.000 1.139 25 T CA 0.663 62.738 62.100 -0.042 0.000 1.085 25 T CB -0.422 68.399 68.868 -0.079 0.000 0.934 25 T HN 0.348 nan 8.240 nan 0.000 0.518 26 L N -0.967 120.230 121.223 -0.044 0.000 2.376 26 L HA 0.685 5.025 4.340 -0.000 0.000 0.258 26 L C 1.047 177.990 176.870 0.122 0.000 1.013 26 L CA -1.369 53.431 54.840 -0.068 0.000 0.822 26 L CB 1.602 43.429 42.059 -0.385 0.000 1.388 26 L HN 0.027 nan 8.230 nan 0.000 0.413 27 G N -0.219 108.669 108.800 0.147 0.000 3.229 27 G HA2 0.184 4.144 3.960 -0.000 0.000 0.165 27 G HA3 0.184 4.144 3.960 -0.000 0.000 0.165 27 G C -0.291 174.772 174.900 0.273 0.000 1.753 27 G CA -0.287 44.918 45.100 0.174 0.000 1.054 27 G HN 0.643 nan 8.290 nan 0.000 0.544 28 E N 1.006 121.312 120.200 0.177 0.000 1.998 28 E HA 0.334 4.684 4.350 -0.000 0.000 0.257 28 E C -1.227 175.457 176.600 0.139 0.000 1.038 28 E CA -0.249 56.209 56.400 0.097 0.000 0.869 28 E CB 0.360 30.082 29.700 0.036 0.000 1.135 28 E HN 0.347 nan 8.360 nan 0.000 0.430 29 F N -0.309 119.657 119.950 0.027 0.000 2.482 29 F HA 0.413 4.940 4.527 -0.000 0.000 0.331 29 F C -0.172 175.653 175.800 0.042 0.000 1.115 29 F CA -1.703 56.316 58.000 0.032 0.000 0.955 29 F CB 1.004 40.030 39.000 0.043 0.000 1.136 29 F HN -0.025 nan 8.300 nan 0.000 0.452 30 D N 5.829 126.258 120.400 0.049 0.000 2.374 30 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 30 D C 0.361 176.713 176.300 0.086 0.000 1.229 30 D CA -0.459 53.533 54.000 -0.014 0.000 0.895 30 D CB 0.644 41.449 40.800 0.008 0.000 1.046 30 D HN 0.782 nan 8.370 nan 0.000 0.498 31 L N 2.077 123.320 121.223 0.034 0.000 2.650 31 L HA 0.440 4.780 4.340 -0.000 0.000 0.239 31 L C 0.832 177.759 176.870 0.095 0.000 1.412 31 L CA -0.268 54.664 54.840 0.154 0.000 1.219 31 L CB -0.111 42.032 42.059 0.141 0.000 1.534 31 L HN 0.261 nan 8.230 nan 0.000 0.430 32 R N -0.612 119.948 120.500 0.100 0.000 2.702 32 R HA 0.132 4.472 4.340 -0.000 0.000 0.223 32 R C 0.132 176.525 176.300 0.156 0.000 0.953 32 R CA -0.216 55.948 56.100 0.107 0.000 1.068 32 R CB 0.378 30.718 30.300 0.065 0.000 1.600 32 R HN 0.544 nan 8.270 nan 0.000 0.602 33 D N 0.332 120.784 120.400 0.087 0.000 2.389 33 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 33 D C -0.383 175.939 176.300 0.035 0.000 1.128 33 D CA -0.042 53.941 54.000 -0.029 0.000 0.884 33 D CB 0.679 41.430 40.800 -0.081 0.000 1.194 33 D HN 0.344 nan 8.370 nan 0.000 0.441 34 Y N 1.233 121.556 120.300 0.038 0.000 2.774 34 Y HA 0.506 5.056 4.550 -0.000 0.000 0.305 34 Y C 1.006 176.919 175.900 0.022 0.000 1.067 34 Y CA -0.631 57.488 58.100 0.032 0.000 1.304 34 Y CB 0.255 38.728 38.460 0.022 0.000 1.209 34 Y HN 0.274 nan 8.280 nan 0.000 0.543 35 R N 0.195 120.631 120.500 -0.107 0.000 2.612 35 R HA 0.048 4.388 4.340 -0.000 0.000 0.260 35 R C 0.314 176.590 176.300 -0.039 0.000 0.943 35 R CA 0.137 56.193 56.100 -0.073 0.000 1.036 35 R CB 0.216 30.423 30.300 -0.154 0.000 1.520 35 R HN 0.309 nan 8.270 nan 0.000 0.563 36 N N 2.632 121.315 118.700 -0.029 0.000 3.117 36 N HA -0.063 4.677 4.740 -0.000 0.000 0.323 36 N C 1.272 176.774 175.510 -0.013 0.000 1.245 36 N CA 0.329 53.371 53.050 -0.014 0.000 1.191 36 N CB -0.268 38.226 38.487 0.012 0.000 1.451 36 N HN 0.042 nan 8.380 nan 0.000 0.555 37 V N -1.167 118.737 119.914 -0.016 0.000 2.236 37 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 37 V C 1.915 177.975 176.094 -0.056 0.000 1.068 37 V CA 1.888 64.174 62.300 -0.022 0.000 1.044 37 V CB -0.931 30.879 31.823 -0.023 0.000 0.653 37 V HN 0.414 nan 8.190 nan 0.000 0.448 38 E N 0.187 120.346 120.200 -0.069 0.000 2.219 38 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 38 E C 2.225 178.724 176.600 -0.169 0.000 0.998 38 E CA 1.675 58.014 56.400 -0.103 0.000 0.818 38 E CB -0.329 29.319 29.700 -0.087 0.000 0.741 38 E HN 0.670 nan 8.360 nan 0.000 0.477 39 V N 1.403 121.217 119.914 -0.167 0.000 2.223 39 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 39 V C 2.378 178.256 176.094 -0.361 0.000 1.045 39 V CA 1.594 63.723 62.300 -0.285 0.000 1.000 39 V CB -0.579 31.142 31.823 -0.169 0.000 0.635 39 V HN 0.256 nan 8.190 nan 0.000 0.445 40 L N -0.077 121.072 121.223 -0.123 0.000 2.012 40 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 40 L C 2.597 179.427 176.870 -0.067 0.000 1.073 40 L CA 1.907 56.768 54.840 0.036 0.000 0.748 40 L CB -0.781 41.353 42.059 0.125 0.000 0.891 40 L HN 0.296 nan 8.230 nan 0.000 0.431 41 K N 0.952 121.291 120.400 -0.102 0.000 2.293 41 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 41 K C 1.881 178.397 176.600 -0.141 0.000 1.045 41 K CA 1.331 57.565 56.287 -0.088 0.000 0.933 41 K CB -0.280 32.170 32.500 -0.083 0.000 0.736 41 K HN 0.066 nan 8.250 nan 0.000 0.463 42 R N -0.772 119.534 120.500 -0.322 0.000 2.404 42 R HA 0.078 4.418 4.340 -0.000 0.000 0.236 42 R C -0.146 175.924 176.300 -0.384 0.000 1.044 42 R CA 0.133 56.003 56.100 -0.383 0.000 1.133 42 R CB -0.202 29.793 30.300 -0.509 0.000 1.142 42 R HN 0.199 nan 8.270 nan 0.000 0.512 43 F N -0.446 119.476 119.950 -0.047 0.000 2.791 43 F HA 0.220 4.747 4.527 -0.000 0.000 0.316 43 F C -0.399 175.391 175.800 -0.016 0.000 1.134 43 F CA -0.556 57.428 58.000 -0.026 0.000 1.222 43 F CB 1.108 40.098 39.000 -0.017 0.000 1.034 43 F HN -0.034 nan 8.300 nan 0.000 0.516 44 L N 0.219 121.518 121.223 0.126 0.000 2.928 44 L HA 0.196 4.536 4.340 -0.000 0.000 0.318 44 L C 0.790 177.686 176.870 0.043 0.000 1.305 44 L CA -0.479 54.407 54.840 0.077 0.000 0.756 44 L CB -0.072 42.018 42.059 0.052 0.000 1.155 44 L HN 0.206 nan 8.230 nan 0.000 0.561 45 S N -0.681 115.046 115.700 0.045 0.000 2.626 45 S HA -0.297 4.173 4.470 -0.000 0.000 0.626 45 S C 0.763 175.373 174.600 0.017 0.000 3.326 45 S CA 1.226 59.444 58.200 0.029 0.000 3.811 45 S CB -0.251 62.968 63.200 0.032 0.000 0.418 45 S HN 0.463 nan 8.310 nan 0.000 1.639 46 E N 1.099 121.308 120.200 0.016 0.000 2.651 46 E HA 0.247 4.597 4.350 -0.000 0.000 0.208 46 E C 0.986 177.596 176.600 0.016 0.000 0.997 46 E CA 0.683 57.089 56.400 0.011 0.000 1.020 46 E CB 0.551 30.255 29.700 0.007 0.000 1.052 46 E HN 0.778 nan 8.360 nan 0.000 0.465 47 T N -3.428 111.139 114.554 0.022 0.000 2.954 47 T HA 0.316 4.666 4.350 -0.000 0.000 0.252 47 T C 1.425 176.146 174.700 0.035 0.000 0.983 47 T CA 0.364 62.480 62.100 0.027 0.000 0.941 47 T CB 1.215 70.100 68.868 0.029 0.000 1.141 47 T HN 0.171 nan 8.240 nan 0.000 0.500 48 G N 1.944 110.764 108.800 0.033 0.000 2.205 48 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.180 48 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.180 48 G C -0.086 174.839 174.900 0.042 0.000 1.004 48 G CA -0.577 44.543 45.100 0.034 0.000 0.670 48 G HN 0.531 nan 8.290 nan 0.000 0.496 49 K N 0.606 121.033 120.400 0.046 0.000 2.202 49 K HA 0.512 4.832 4.320 -0.000 0.000 0.264 49 K C 0.428 177.058 176.600 0.050 0.000 1.010 49 K CA -0.733 55.584 56.287 0.049 0.000 0.940 49 K CB 1.214 33.740 32.500 0.043 0.000 0.983 49 K HN 0.015 nan 8.250 nan 0.000 0.475 50 I N 3.147 123.744 120.570 0.045 0.000 2.598 50 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 50 I C 0.603 176.740 176.117 0.033 0.000 1.140 50 I CA 0.064 61.386 61.300 0.037 0.000 1.420 50 I CB -0.437 37.572 38.000 0.016 0.000 1.387 50 I HN 0.394 nan 8.210 nan 0.000 0.553 51 L N 8.861 130.113 121.223 0.048 0.000 2.371 51 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 51 L C -1.856 175.022 176.870 0.013 0.000 1.124 51 L CA -1.616 53.254 54.840 0.050 0.000 0.816 51 L CB 0.516 42.638 42.059 0.106 0.000 1.129 51 L HN 0.380 nan 8.230 nan 0.000 0.448 52 P HA 0.157 nan 4.420 nan 0.000 0.274 52 P C -0.006 177.296 177.300 0.002 0.000 1.237 52 P CA -0.422 62.681 63.100 0.004 0.000 0.793 52 P CB 0.770 32.477 31.700 0.012 0.000 0.977 53 R N 0.828 121.324 120.500 -0.007 0.000 2.117 53 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 53 R C 2.370 178.678 176.300 0.014 0.000 1.143 53 R CA 1.527 57.627 56.100 -0.001 0.000 0.968 53 R CB -0.389 29.908 30.300 -0.006 0.000 0.863 53 R HN 0.470 nan 8.270 nan 0.000 0.444 54 R N -0.235 120.273 120.500 0.014 0.000 2.204 54 R HA -0.168 4.172 4.340 -0.000 0.000 0.253 54 R C 1.724 178.040 176.300 0.027 0.000 1.172 54 R CA 1.319 57.430 56.100 0.018 0.000 0.994 54 R CB -0.004 30.306 30.300 0.016 0.000 0.874 54 R HN 0.177 nan 8.270 nan 0.000 0.462 55 R N -1.563 118.958 120.500 0.035 0.000 2.580 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.169 55 R C 2.373 178.719 176.300 0.076 0.000 1.399 55 R CA 1.384 57.515 56.100 0.051 0.000 1.206 55 R CB -1.190 29.143 30.300 0.055 0.000 1.215 55 R HN 0.258 nan 8.270 nan 0.000 0.486 56 T N -0.519 114.090 114.554 0.092 0.000 2.760 56 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 56 T C 1.156 175.924 174.700 0.114 0.000 1.047 56 T CA 1.405 63.591 62.100 0.143 0.000 1.139 56 T CB -0.745 68.134 68.868 0.018 0.000 0.855 56 T HN 0.607 nan 8.240 nan 0.000 0.471 57 G N 1.356 110.192 108.800 0.060 0.000 2.392 57 G HA2 0.054 4.014 3.960 -0.000 0.000 0.256 57 G HA3 0.054 4.014 3.960 -0.000 0.000 0.256 57 G C -0.631 174.299 174.900 0.050 0.000 0.920 57 G CA 0.064 45.194 45.100 0.051 0.000 1.316 57 G HN 0.695 nan 8.290 nan 0.000 0.416 58 L N 0.697 121.929 121.223 0.016 0.000 2.322 58 L HA 0.863 5.203 4.340 -0.000 0.000 0.252 58 L C 0.896 177.762 176.870 -0.007 0.000 1.055 58 L CA -0.199 54.643 54.840 0.005 0.000 0.849 58 L CB 1.595 43.638 42.059 -0.028 0.000 1.446 58 L HN 0.788 nan 8.230 nan 0.000 0.416 59 S N -0.242 115.451 115.700 -0.012 0.000 2.655 59 S HA 0.574 5.044 4.470 -0.000 0.000 0.265 59 S C 1.170 175.758 174.600 -0.020 0.000 1.240 59 S CA 0.111 58.302 58.200 -0.014 0.000 0.986 59 S CB 1.033 64.224 63.200 -0.015 0.000 0.985 59 S HN 0.788 nan 8.310 nan 0.000 0.562 60 A N 1.597 124.407 122.820 -0.016 0.000 1.849 60 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 60 A C 2.138 179.709 177.584 -0.022 0.000 1.202 60 A CA 2.067 54.094 52.037 -0.018 0.000 0.629 60 A CB -1.387 17.605 19.000 -0.013 0.000 0.834 60 A HN 0.970 nan 8.150 nan 0.000 0.447 61 K N -0.221 120.167 120.400 -0.021 0.000 2.286 61 K HA -0.226 4.094 4.320 -0.000 0.000 0.203 61 K C 1.799 178.382 176.600 -0.029 0.000 1.045 61 K CA 1.841 58.114 56.287 -0.022 0.000 0.935 61 K CB -0.132 32.355 32.500 -0.021 0.000 0.737 61 K HN 0.740 nan 8.250 nan 0.000 0.460 62 E N -0.278 119.901 120.200 -0.035 0.000 2.042 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 62 E C 2.018 178.583 176.600 -0.058 0.000 0.974 62 E CA 0.559 56.931 56.400 -0.047 0.000 0.806 62 E CB -0.078 29.594 29.700 -0.047 0.000 0.769 62 E HN 0.159 nan 8.360 nan 0.000 0.451 63 Q N 1.308 121.072 119.800 -0.060 0.000 2.297 63 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 63 Q C 1.811 177.774 176.000 -0.061 0.000 0.981 63 Q CA 1.326 57.083 55.803 -0.077 0.000 0.876 63 Q CB 0.084 28.786 28.738 -0.060 0.000 0.921 63 Q HN 0.105 nan 8.270 nan 0.000 0.446 64 R N -0.475 120.000 120.500 -0.042 0.000 2.060 64 R HA -0.061 4.279 4.340 -0.000 0.000 0.225 64 R C 2.186 178.470 176.300 -0.026 0.000 1.155 64 R CA 1.514 57.597 56.100 -0.029 0.000 0.930 64 R CB -0.690 29.598 30.300 -0.021 0.000 0.829 64 R HN 0.412 nan 8.270 nan 0.000 0.433 65 I N 0.664 121.221 120.570 -0.023 0.000 2.657 65 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 65 I C 2.085 178.197 176.117 -0.008 0.000 1.212 65 I CA 0.965 62.258 61.300 -0.011 0.000 1.453 65 I CB -0.660 37.335 38.000 -0.008 0.000 1.092 65 I HN 0.068 nan 8.210 nan 0.000 0.452 66 L N 2.091 123.292 121.223 -0.037 0.000 1.937 66 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 66 L C 2.571 179.418 176.870 -0.039 0.000 1.077 66 L CA 2.358 57.161 54.840 -0.062 0.000 0.758 66 L CB -1.417 40.540 42.059 -0.171 0.000 0.888 66 L HN 0.235 nan 8.230 nan 0.000 0.433 67 A N -1.116 121.672 122.820 -0.054 0.000 2.019 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 67 A C 2.193 179.776 177.584 -0.001 0.000 1.164 67 A CA 1.681 53.702 52.037 -0.027 0.000 0.644 67 A CB -0.540 18.444 19.000 -0.028 0.000 0.805 67 A HN 0.484 nan 8.150 nan 0.000 0.449 68 K N 0.103 120.501 120.400 -0.002 0.000 1.987 68 K HA -0.140 4.180 4.320 -0.000 0.000 0.216 68 K C 2.325 178.929 176.600 0.007 0.000 1.051 68 K CA 2.304 58.592 56.287 0.002 0.000 0.942 68 K CB -1.167 31.333 32.500 -0.001 0.000 0.722 68 K HN 0.675 nan 8.250 nan 0.000 0.444 69 T N -0.057 114.514 114.554 0.028 0.000 2.720 69 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 69 T C 1.946 176.688 174.700 0.070 0.000 1.037 69 T CA 1.420 63.557 62.100 0.063 0.000 1.144 69 T CB -0.538 68.406 68.868 0.128 0.000 0.864 69 T HN 0.065 nan 8.240 nan 0.000 0.444 70 I N 1.786 122.393 120.570 0.061 0.000 2.068 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 70 I C 2.785 178.908 176.117 0.010 0.000 1.046 70 I CA 2.051 63.382 61.300 0.052 0.000 1.306 70 I CB -0.714 37.310 38.000 0.040 0.000 1.023 70 I HN 0.330 nan 8.210 nan 0.000 0.399 71 K N 0.502 120.905 120.400 0.005 0.000 2.032 71 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 71 K C 2.184 178.775 176.600 -0.016 0.000 1.054 71 K CA 1.959 58.249 56.287 0.005 0.000 0.941 71 K CB -0.354 32.169 32.500 0.037 0.000 0.720 71 K HN 0.289 nan 8.250 nan 0.000 0.449 72 R N 0.096 120.578 120.500 -0.031 0.000 2.162 72 R HA -0.264 4.076 4.340 -0.000 0.000 0.245 72 R C 2.469 178.736 176.300 -0.054 0.000 1.129 72 R CA 1.833 57.880 56.100 -0.088 0.000 0.940 72 R CB -0.743 29.418 30.300 -0.230 0.000 0.875 72 R HN 0.337 nan 8.270 nan 0.000 0.437 73 A N 0.994 123.816 122.820 0.002 0.000 1.892 73 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 73 A C 2.154 179.702 177.584 -0.061 0.000 1.188 73 A CA 1.850 53.906 52.037 0.033 0.000 0.631 73 A CB -0.604 18.435 19.000 0.065 0.000 0.822 73 A HN 0.292 nan 8.150 nan 0.000 0.447 74 R N -0.699 119.706 120.500 -0.158 0.000 2.119 74 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 74 R C 1.944 178.081 176.300 -0.272 0.000 1.146 74 R CA 1.984 57.827 56.100 -0.429 0.000 0.962 74 R CB -0.477 29.421 30.300 -0.671 0.000 0.863 74 R HN 0.667 nan 8.270 nan 0.000 0.442 75 I N 0.151 120.708 120.570 -0.022 0.000 2.315 75 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 75 I C 0.921 177.075 176.117 0.062 0.000 1.117 75 I CA 0.540 61.905 61.300 0.109 0.000 1.404 75 I CB -0.047 38.004 38.000 0.086 0.000 1.071 75 I HN 0.127 nan 8.210 nan 0.000 0.419 76 L N 1.224 122.461 121.223 0.024 0.000 2.713 76 L HA 0.141 4.481 4.340 -0.000 0.000 0.245 76 L C 1.726 178.611 176.870 0.025 0.000 1.169 76 L CA 0.826 55.688 54.840 0.036 0.000 0.962 76 L CB -1.806 40.289 42.059 0.061 0.000 1.161 76 L HN 0.469 nan 8.230 nan 0.000 0.427 77 G N -0.647 108.161 108.800 0.014 0.000 2.205 77 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 77 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 77 G C 1.210 176.097 174.900 -0.021 0.000 0.977 77 G CA 1.013 46.118 45.100 0.008 0.000 0.652 77 G HN 0.438 nan 8.290 nan 0.000 0.539 78 L N -0.637 120.569 121.223 -0.029 0.000 1.925 78 L HA 0.204 4.544 4.340 -0.000 0.000 0.214 78 L C 1.966 178.796 176.870 -0.067 0.000 1.091 78 L CA 0.770 55.592 54.840 -0.029 0.000 0.768 78 L CB -0.782 41.275 42.059 -0.004 0.000 0.887 78 L HN 0.166 nan 8.230 nan 0.000 0.433 79 L N 0.596 121.755 121.223 -0.107 0.000 2.456 79 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 79 L C -2.078 174.650 176.870 -0.236 0.000 1.189 79 L CA -1.684 53.070 54.840 -0.144 0.000 0.846 79 L CB -0.087 41.886 42.059 -0.144 0.000 1.111 79 L HN -0.062 nan 8.230 nan 0.000 0.475 80 P HA 0.065 nan 4.420 nan 0.000 0.272 80 P C -0.108 177.065 177.300 -0.212 0.000 1.230 80 P CA 0.021 63.047 63.100 -0.123 0.000 0.788 80 P CB 0.456 32.136 31.700 -0.032 0.000 0.949 81 F N -0.760 119.200 119.950 0.016 0.000 2.530 81 F HA 0.140 4.667 4.527 0.000 0.000 0.292 81 F C 0.750 176.558 175.800 0.014 0.000 1.109 81 F CA 0.944 58.953 58.000 0.015 0.000 1.450 81 F CB 0.619 39.626 39.000 0.011 0.000 1.114 81 F HN 0.190 nan 8.300 nan 0.000 0.560 82 T N -0.225 114.435 114.554 0.176 0.000 3.128 82 T HA 0.204 4.554 4.350 -0.000 0.000 0.363 82 T C -1.427 173.315 174.700 0.070 0.000 1.610 82 T CA -1.022 61.140 62.100 0.103 0.000 1.126 82 T CB 2.023 70.949 68.868 0.096 0.000 1.416 82 T HN 0.161 nan 8.240 nan 0.000 0.480 83 E N 1.377 121.604 120.200 0.046 0.000 2.336 83 E HA 0.736 5.086 4.350 -0.000 0.000 0.267 83 E C -1.189 175.427 176.600 0.027 0.000 0.906 83 E CA -1.273 55.147 56.400 0.033 0.000 0.781 83 E CB 1.558 31.271 29.700 0.023 0.000 1.261 83 E HN 0.017 nan 8.360 nan 0.000 0.436 84 K N 1.468 121.881 120.400 0.022 0.000 2.172 84 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 84 K C -0.208 176.400 176.600 0.014 0.000 1.013 84 K CA -1.001 55.297 56.287 0.018 0.000 0.913 84 K CB 1.124 33.634 32.500 0.016 0.000 1.055 84 K HN 0.526 nan 8.250 nan 0.000 0.461 85 L N 2.884 124.115 121.223 0.013 0.000 2.543 85 L HA -0.038 4.302 4.340 -0.000 0.000 0.285 85 L C -0.505 176.369 176.870 0.008 0.000 1.236 85 L CA 0.519 55.365 54.840 0.010 0.000 0.871 85 L CB 0.468 42.534 42.059 0.011 0.000 1.121 85 L HN 0.301 nan 8.230 nan 0.000 0.501 86 V N 7.259 127.176 119.914 0.006 0.000 2.270 86 V HA 0.423 4.543 4.120 -0.000 0.000 0.263 86 V C 0.073 176.169 176.094 0.004 0.000 1.066 86 V CA -0.291 62.012 62.300 0.004 0.000 0.857 86 V CB -0.425 31.400 31.823 0.003 0.000 1.099 86 V HN 0.969 nan 8.190 nan 0.000 0.476 87 R N 3.338 123.840 120.500 0.004 0.000 1.046 87 R HA -0.126 4.214 4.340 -0.000 0.000 0.427 87 R C -1.531 174.771 176.300 0.004 0.000 1.360 87 R CA 0.407 56.509 56.100 0.003 0.000 1.198 87 R CB -0.234 30.068 30.300 0.002 0.000 3.457 87 R HN 0.607 nan 8.270 nan 0.000 0.507 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543