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 1xnr_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.307 177.300 0.012 0.000 0.000 16 P CA 0.000 63.106 63.100 0.010 0.000 0.000 16 P CB 0.000 31.706 31.700 0.010 0.000 0.000 17 S N -0.055 115.654 115.700 0.015 0.000 1.929 17 S HA -0.171 4.299 4.470 -0.000 0.000 0.234 17 S C 0.534 175.145 174.600 0.019 0.000 1.022 17 S CA 1.549 59.760 58.200 0.018 0.000 1.520 17 S CB -0.967 62.244 63.200 0.017 0.000 1.942 17 S HN 0.727 nan 8.310 nan 0.000 0.555 18 R N 1.665 122.174 120.500 0.015 0.000 3.641 18 R HA 0.295 4.635 4.340 -0.000 0.000 0.189 18 R C 0.655 176.964 176.300 0.014 0.000 1.706 18 R CA 0.383 56.491 56.100 0.014 0.000 1.311 18 R CB 0.070 30.376 30.300 0.011 0.000 1.330 18 R HN 0.423 nan 8.270 nan 0.000 0.727 19 K N 0.354 120.764 120.400 0.017 0.000 2.386 19 K HA 0.368 4.688 4.320 -0.000 0.000 0.237 19 K C 1.021 177.630 176.600 0.014 0.000 1.122 19 K CA 1.144 57.439 56.287 0.014 0.000 0.838 19 K CB 0.317 32.826 32.500 0.015 0.000 1.364 19 K HN 0.286 nan 8.250 nan 0.000 0.440 20 A N -0.647 122.185 122.820 0.020 0.000 2.654 20 A HA 0.331 4.651 4.320 -0.000 0.000 0.203 20 A C -1.011 176.592 177.584 0.032 0.000 1.306 20 A CA -0.254 51.795 52.037 0.020 0.000 1.041 20 A CB 0.173 19.179 19.000 0.011 0.000 1.217 20 A HN 0.142 nan 8.150 nan 0.000 0.510 21 K N -0.761 119.666 120.400 0.044 0.000 6.228 21 K HA -0.112 4.208 4.320 -0.000 0.000 0.581 21 K C 0.457 177.111 176.600 0.090 0.000 1.437 21 K CA 0.745 57.074 56.287 0.070 0.000 1.549 21 K CB -2.128 30.411 32.500 0.065 0.000 1.807 21 K HN 0.573 nan 8.250 nan 0.000 0.358 22 V N 2.201 122.186 119.914 0.117 0.000 3.207 22 V HA -0.292 3.828 4.120 -0.000 0.000 0.273 22 V C 2.176 178.369 176.094 0.165 0.000 1.182 22 V CA 2.199 64.562 62.300 0.105 0.000 1.186 22 V CB -0.509 31.414 31.823 0.168 0.000 0.801 22 V HN 0.635 nan 8.190 nan 0.000 0.548 23 K N 0.020 120.559 120.400 0.233 0.000 2.306 23 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 23 K C 2.259 178.964 176.600 0.175 0.000 1.083 23 K CA 0.891 57.353 56.287 0.292 0.000 0.959 23 K CB -0.029 32.651 32.500 0.300 0.000 0.994 23 K HN 0.311 nan 8.250 nan 0.000 0.492 24 A N 1.472 124.361 122.820 0.115 0.000 1.859 24 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 24 A C 1.594 179.212 177.584 0.055 0.000 1.198 24 A CA 2.253 54.336 52.037 0.076 0.000 0.629 24 A CB -1.512 17.520 19.000 0.053 0.000 0.830 24 A HN 0.567 nan 8.150 nan 0.000 0.446 25 T N -1.504 113.068 114.554 0.030 0.000 4.647 25 T HA 0.456 4.806 4.350 -0.000 0.000 0.224 25 T C -0.417 174.269 174.700 -0.024 0.000 0.928 25 T CA 0.316 62.415 62.100 -0.002 0.000 0.969 25 T CB -0.800 68.055 68.868 -0.022 0.000 1.425 25 T HN 0.798 nan 8.240 nan 0.000 1.045 26 L N 0.071 121.302 121.223 0.014 0.000 2.845 26 L HA 0.667 5.007 4.340 -0.000 0.000 0.256 26 L C -0.138 176.793 176.870 0.102 0.000 0.968 26 L CA -0.242 54.605 54.840 0.011 0.000 0.944 26 L CB 0.902 42.928 42.059 -0.055 0.000 1.494 26 L HN 0.444 nan 8.230 nan 0.000 0.419 27 G N 0.822 109.692 108.800 0.117 0.000 2.543 27 G HA2 0.529 4.489 3.960 -0.000 0.000 0.267 27 G HA3 0.529 4.489 3.960 -0.000 0.000 0.267 27 G C -0.982 174.081 174.900 0.272 0.000 1.406 27 G CA -0.511 44.678 45.100 0.149 0.000 1.048 27 G HN 0.652 nan 8.290 nan 0.000 0.548 28 E N -0.368 119.931 120.200 0.165 0.000 2.344 28 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 28 E C -0.593 176.130 176.600 0.206 0.000 1.021 28 E CA 0.323 56.784 56.400 0.101 0.000 0.887 28 E CB 0.609 30.327 29.700 0.030 0.000 0.997 28 E HN 0.422 nan 8.360 nan 0.000 0.429 29 F N -0.972 118.999 119.950 0.034 0.000 2.641 29 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 29 F C -0.905 174.920 175.800 0.041 0.000 1.105 29 F CA -1.639 56.382 58.000 0.035 0.000 0.964 29 F CB 1.196 40.224 39.000 0.046 0.000 1.294 29 F HN 0.113 nan 8.300 nan 0.000 0.442 30 D N 2.982 123.477 120.400 0.158 0.000 2.342 30 D HA 0.142 4.782 4.640 -0.000 0.000 0.260 30 D C 0.782 177.193 176.300 0.184 0.000 1.278 30 D CA 0.263 54.308 54.000 0.075 0.000 0.910 30 D CB 0.918 41.760 40.800 0.071 0.000 1.079 30 D HN 0.782 nan 8.370 nan 0.000 0.496 31 L N 3.362 124.619 121.223 0.057 0.000 2.456 31 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 31 L C 2.001 178.962 176.870 0.150 0.000 1.148 31 L CA 0.675 55.614 54.840 0.165 0.000 0.825 31 L CB 0.005 42.075 42.059 0.019 0.000 0.937 31 L HN 0.358 nan 8.230 nan 0.000 0.450 32 R N -1.154 119.415 120.500 0.114 0.000 2.334 32 R HA 0.022 4.362 4.340 -0.000 0.000 0.216 32 R C 0.302 176.701 176.300 0.166 0.000 0.905 32 R CA -0.179 55.997 56.100 0.128 0.000 1.064 32 R CB 0.090 30.448 30.300 0.096 0.000 1.046 32 R HN 0.125 nan 8.270 nan 0.000 0.508 33 D N 1.055 121.531 120.400 0.127 0.000 2.342 33 D HA -0.083 4.557 4.640 -0.000 0.000 0.260 33 D C 0.147 176.482 176.300 0.059 0.000 1.278 33 D CA -0.059 53.961 54.000 0.033 0.000 0.910 33 D CB 0.548 41.366 40.800 0.030 0.000 1.079 33 D HN 0.290 nan 8.370 nan 0.000 0.496 34 Y N 2.256 122.579 120.300 0.040 0.000 2.495 34 Y HA 0.366 4.916 4.550 -0.000 0.000 0.293 34 Y C 1.211 177.118 175.900 0.013 0.000 1.186 34 Y CA -0.403 57.712 58.100 0.025 0.000 1.266 34 Y CB 0.229 38.699 38.460 0.017 0.000 1.101 34 Y HN 0.202 nan 8.280 nan 0.000 0.517 35 R N 0.046 120.432 120.500 -0.189 0.000 2.469 35 R HA 0.097 4.437 4.340 -0.000 0.000 0.250 35 R C 0.212 176.468 176.300 -0.073 0.000 0.909 35 R CA -0.054 55.968 56.100 -0.129 0.000 1.050 35 R CB 0.169 30.325 30.300 -0.241 0.000 1.256 35 R HN 0.319 nan 8.270 nan 0.000 0.550 36 N N 1.855 120.519 118.700 -0.060 0.000 3.127 36 N HA -0.012 4.728 4.740 -0.000 0.000 0.317 36 N C 0.989 176.472 175.510 -0.045 0.000 1.242 36 N CA -0.360 52.663 53.050 -0.045 0.000 1.203 36 N CB 0.368 38.841 38.487 -0.025 0.000 1.462 36 N HN -0.057 nan 8.380 nan 0.000 0.546 37 V N 1.215 121.105 119.914 -0.040 0.000 2.317 37 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 37 V C 2.295 178.347 176.094 -0.071 0.000 1.065 37 V CA 1.803 64.077 62.300 -0.043 0.000 1.049 37 V CB -0.494 31.308 31.823 -0.034 0.000 0.651 37 V HN 0.704 nan 8.190 nan 0.000 0.450 38 E N -0.127 120.027 120.200 -0.076 0.000 2.396 38 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 38 E C 1.911 178.420 176.600 -0.152 0.000 1.023 38 E CA 1.430 57.772 56.400 -0.097 0.000 0.857 38 E CB -0.431 29.221 29.700 -0.080 0.000 0.775 38 E HN 0.530 nan 8.360 nan 0.000 0.525 39 V N 0.015 119.821 119.914 -0.179 0.000 2.996 39 V HA 0.048 4.168 4.120 -0.000 0.000 0.235 39 V C 2.104 177.997 176.094 -0.335 0.000 1.205 39 V CA 0.086 62.196 62.300 -0.316 0.000 1.225 39 V CB -0.092 31.513 31.823 -0.364 0.000 0.995 39 V HN 0.112 nan 8.190 nan 0.000 0.484 40 L N 0.421 121.553 121.223 -0.150 0.000 1.978 40 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 40 L C 2.571 179.403 176.870 -0.063 0.000 1.075 40 L CA 2.564 57.393 54.840 -0.018 0.000 0.767 40 L CB -0.918 41.159 42.059 0.030 0.000 0.890 40 L HN 0.286 nan 8.230 nan 0.000 0.434 41 K N -0.625 119.722 120.400 -0.087 0.000 2.127 41 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 41 K C 2.302 178.829 176.600 -0.121 0.000 1.050 41 K CA 1.455 57.692 56.287 -0.083 0.000 0.929 41 K CB -0.293 32.156 32.500 -0.086 0.000 0.715 41 K HN 0.131 nan 8.250 nan 0.000 0.457 42 R N 0.506 120.855 120.500 -0.251 0.000 2.127 42 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 42 R C 1.872 178.002 176.300 -0.282 0.000 1.134 42 R CA 1.429 57.329 56.100 -0.333 0.000 0.975 42 R CB -0.491 29.486 30.300 -0.537 0.000 0.865 42 R HN 0.304 nan 8.270 nan 0.000 0.447 43 F N -0.054 119.853 119.950 -0.071 0.000 2.661 43 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 43 F C 0.938 176.722 175.800 -0.028 0.000 1.137 43 F CA -0.312 57.663 58.000 -0.041 0.000 1.454 43 F CB 0.183 39.164 39.000 -0.032 0.000 1.103 43 F HN -0.143 nan 8.300 nan 0.000 0.577 44 L N 0.201 121.489 121.223 0.109 0.000 2.375 44 L HA 0.187 4.527 4.340 -0.000 0.000 0.271 44 L C 1.017 177.910 176.870 0.039 0.000 1.107 44 L CA -0.666 54.210 54.840 0.061 0.000 0.806 44 L CB 1.139 43.211 42.059 0.022 0.000 1.146 44 L HN 0.036 nan 8.230 nan 0.000 0.447 45 S N 1.207 116.929 115.700 0.037 0.000 2.618 45 S HA 0.033 4.503 4.470 -0.000 0.000 0.254 45 S C 0.877 175.486 174.600 0.015 0.000 1.284 45 S CA -0.406 57.810 58.200 0.028 0.000 0.975 45 S CB 0.260 63.477 63.200 0.029 0.000 1.022 45 S HN 0.620 nan 8.310 nan 0.000 0.571 46 E N 0.260 120.468 120.200 0.013 0.000 2.265 46 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 46 E C 0.521 177.127 176.600 0.011 0.000 0.996 46 E CA 1.103 57.508 56.400 0.008 0.000 0.832 46 E CB -0.458 29.247 29.700 0.009 0.000 0.756 46 E HN 0.579 nan 8.360 nan 0.000 0.491 47 T N -1.450 113.114 114.554 0.017 0.000 2.927 47 T HA 0.478 4.828 4.350 -0.000 0.000 0.286 47 T C 1.027 175.742 174.700 0.024 0.000 1.040 47 T CA -0.360 61.753 62.100 0.022 0.000 1.010 47 T CB 1.597 70.481 68.868 0.027 0.000 1.177 47 T HN 0.089 nan 8.240 nan 0.000 0.546 48 G N 0.807 109.627 108.800 0.032 0.000 3.135 48 G HA2 0.038 3.998 3.960 -0.000 0.000 0.208 48 G HA3 0.038 3.998 3.960 -0.000 0.000 0.208 48 G C 0.204 175.121 174.900 0.029 0.000 1.212 48 G CA 0.233 45.349 45.100 0.026 0.000 0.928 48 G HN 0.413 nan 8.290 nan 0.000 0.500 49 K N 0.343 120.763 120.400 0.033 0.000 2.205 49 K HA 0.338 4.658 4.320 -0.000 0.000 0.279 49 K C 0.094 176.714 176.600 0.034 0.000 1.027 49 K CA -0.543 55.765 56.287 0.035 0.000 0.932 49 K CB 1.898 34.419 32.500 0.034 0.000 1.032 49 K HN 0.056 nan 8.250 nan 0.000 0.466 50 I N 4.268 124.857 120.570 0.031 0.000 2.598 50 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 50 I C 0.403 176.543 176.117 0.038 0.000 1.140 50 I CA -0.139 61.182 61.300 0.035 0.000 1.420 50 I CB 0.226 38.237 38.000 0.018 0.000 1.387 50 I HN 0.346 nan 8.210 nan 0.000 0.553 51 L N 8.509 129.768 121.223 0.060 0.000 2.439 51 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 51 L C -2.001 174.886 176.870 0.029 0.000 1.179 51 L CA -1.308 53.568 54.840 0.059 0.000 0.828 51 L CB 0.038 42.162 42.059 0.108 0.000 1.106 51 L HN 0.368 nan 8.230 nan 0.000 0.467 52 P HA 0.174 nan 4.420 nan 0.000 0.277 52 P C 0.073 177.376 177.300 0.004 0.000 1.276 52 P CA -0.462 62.643 63.100 0.009 0.000 0.788 52 P CB 0.549 32.258 31.700 0.015 0.000 1.114 53 R N 0.322 120.820 120.500 -0.005 0.000 2.153 53 R HA -0.064 4.276 4.340 -0.000 0.000 0.218 53 R C 1.943 178.251 176.300 0.014 0.000 1.072 53 R CA 0.971 57.066 56.100 -0.007 0.000 0.990 53 R CB -0.304 29.987 30.300 -0.015 0.000 0.889 53 R HN 0.440 nan 8.270 nan 0.000 0.452 54 R N 0.282 120.792 120.500 0.016 0.000 2.241 54 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 54 R C 1.640 177.961 176.300 0.034 0.000 1.101 54 R CA 1.017 57.130 56.100 0.022 0.000 0.995 54 R CB -0.217 30.094 30.300 0.018 0.000 0.870 54 R HN 0.029 nan 8.270 nan 0.000 0.463 55 R N -0.234 120.292 120.500 0.044 0.000 2.225 55 R HA 0.118 4.458 4.340 -0.000 0.000 0.194 55 R C 1.724 178.087 176.300 0.106 0.000 0.949 55 R CA 1.426 57.565 56.100 0.064 0.000 1.088 55 R CB -0.233 30.104 30.300 0.061 0.000 1.106 55 R HN 0.484 nan 8.270 nan 0.000 0.566 56 T N -1.941 112.678 114.554 0.108 0.000 3.085 56 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 56 T C 1.503 176.290 174.700 0.145 0.000 1.127 56 T CA 0.882 63.086 62.100 0.173 0.000 1.103 56 T CB 0.001 68.856 68.868 -0.022 0.000 0.921 56 T HN 0.400 nan 8.240 nan 0.000 0.510 57 G N 1.221 110.070 108.800 0.083 0.000 2.200 57 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 57 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 57 G C 0.088 175.017 174.900 0.048 0.000 0.993 57 G CA 0.798 45.939 45.100 0.069 0.000 0.701 57 G HN 0.624 nan 8.290 nan 0.000 0.524 58 L N 0.262 121.490 121.223 0.008 0.000 2.600 58 L HA 0.656 4.996 4.340 -0.000 0.000 0.221 58 L C 1.354 178.208 176.870 -0.026 0.000 1.197 58 L CA 0.064 54.889 54.840 -0.025 0.000 0.838 58 L CB 0.687 42.682 42.059 -0.106 0.000 1.474 58 L HN 0.383 nan 8.230 nan 0.000 0.514 59 S N -1.577 114.101 115.700 -0.037 0.000 2.664 59 S HA 0.472 4.942 4.470 -0.000 0.000 0.304 59 S C 0.850 175.428 174.600 -0.037 0.000 1.099 59 S CA -0.297 57.885 58.200 -0.030 0.000 1.003 59 S CB 1.281 64.465 63.200 -0.027 0.000 1.092 59 S HN 0.745 nan 8.310 nan 0.000 0.525 60 G N 1.463 110.246 108.800 -0.028 0.000 2.631 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 60 G C 1.209 176.089 174.900 -0.033 0.000 1.214 60 G CA 1.479 46.563 45.100 -0.028 0.000 0.785 60 G HN 0.840 nan 8.290 nan 0.000 0.596 61 K N 0.448 120.829 120.400 -0.031 0.000 2.063 61 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 61 K C 2.507 179.081 176.600 -0.043 0.000 1.048 61 K CA 1.705 57.972 56.287 -0.033 0.000 0.928 61 K CB -0.182 32.300 32.500 -0.030 0.000 0.713 61 K HN 0.539 nan 8.250 nan 0.000 0.442 62 E N 0.180 120.347 120.200 -0.054 0.000 2.007 62 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 62 E C 2.160 178.707 176.600 -0.088 0.000 0.999 62 E CA 1.441 57.797 56.400 -0.072 0.000 0.811 62 E CB -0.163 29.489 29.700 -0.080 0.000 0.762 62 E HN 0.261 nan 8.360 nan 0.000 0.450 63 Q N 1.344 121.084 119.800 -0.099 0.000 2.173 63 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 63 Q C 1.997 177.947 176.000 -0.083 0.000 0.989 63 Q CA 1.862 57.595 55.803 -0.117 0.000 0.872 63 Q CB -0.163 28.522 28.738 -0.088 0.000 0.909 63 Q HN 0.103 nan 8.270 nan 0.000 0.420 64 R N -0.572 119.894 120.500 -0.056 0.000 2.092 64 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 64 R C 2.037 178.319 176.300 -0.030 0.000 1.119 64 R CA 1.423 57.501 56.100 -0.037 0.000 0.970 64 R CB -0.156 30.127 30.300 -0.028 0.000 0.864 64 R HN 0.425 nan 8.270 nan 0.000 0.440 65 I N 0.629 121.180 120.570 -0.032 0.000 2.500 65 I HA -0.209 3.961 4.170 -0.000 0.000 0.252 65 I C 2.193 178.306 176.117 -0.005 0.000 1.142 65 I CA 0.225 61.516 61.300 -0.014 0.000 1.451 65 I CB -0.169 37.823 38.000 -0.013 0.000 1.093 65 I HN 0.200 nan 8.210 nan 0.000 0.430 66 L N 1.677 122.879 121.223 -0.035 0.000 1.970 66 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 66 L C 2.697 179.558 176.870 -0.015 0.000 1.071 66 L CA 2.292 57.110 54.840 -0.036 0.000 0.751 66 L CB -0.881 41.073 42.059 -0.174 0.000 0.889 66 L HN 0.198 nan 8.230 nan 0.000 0.432 67 A N -0.284 122.515 122.820 -0.035 0.000 1.881 67 A HA -0.392 3.928 4.320 -0.000 0.000 0.219 67 A C 2.392 179.973 177.584 -0.006 0.000 1.215 67 A CA 2.713 54.738 52.037 -0.019 0.000 0.648 67 A CB -0.998 17.989 19.000 -0.021 0.000 0.832 67 A HN 0.506 nan 8.150 nan 0.000 0.455 68 K N -0.676 119.721 120.400 -0.004 0.000 2.152 68 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 68 K C 1.929 178.532 176.600 0.004 0.000 1.048 68 K CA 2.260 58.545 56.287 -0.003 0.000 0.933 68 K CB -0.720 31.778 32.500 -0.003 0.000 0.721 68 K HN 0.565 nan 8.250 nan 0.000 0.447 69 T N 0.582 115.154 114.554 0.030 0.000 2.698 69 T HA -0.001 4.349 4.350 -0.000 0.000 0.260 69 T C 1.817 176.551 174.700 0.055 0.000 1.044 69 T CA 1.481 63.624 62.100 0.072 0.000 1.149 69 T CB -0.248 68.690 68.868 0.117 0.000 0.864 69 T HN 0.139 nan 8.240 nan 0.000 0.419 70 I N 1.054 121.647 120.570 0.038 0.000 2.399 70 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 70 I C 2.447 178.532 176.117 -0.053 0.000 1.146 70 I CA 1.337 62.640 61.300 0.007 0.000 1.412 70 I CB -0.361 37.645 38.000 0.011 0.000 1.076 70 I HN 0.223 nan 8.210 nan 0.000 0.432 71 K N 0.458 120.833 120.400 -0.041 0.000 2.155 71 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 71 K C 2.266 178.824 176.600 -0.068 0.000 1.052 71 K CA 0.887 57.138 56.287 -0.061 0.000 0.948 71 K CB -0.046 32.445 32.500 -0.015 0.000 0.728 71 K HN 0.281 nan 8.250 nan 0.000 0.448 72 R N 0.473 120.940 120.500 -0.054 0.000 2.073 72 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 72 R C 2.395 178.671 176.300 -0.041 0.000 1.120 72 R CA 1.125 57.175 56.100 -0.083 0.000 0.967 72 R CB -0.334 29.858 30.300 -0.180 0.000 0.862 72 R HN 0.143 nan 8.270 nan 0.000 0.436 73 A N 1.514 124.335 122.820 0.001 0.000 1.917 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 73 A C 2.082 179.616 177.584 -0.084 0.000 1.182 73 A CA 1.450 53.496 52.037 0.015 0.000 0.633 73 A CB -0.419 18.590 19.000 0.014 0.000 0.819 73 A HN 0.245 nan 8.150 nan 0.000 0.448 74 R N -0.675 119.692 120.500 -0.222 0.000 2.096 74 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 74 R C 1.988 178.166 176.300 -0.202 0.000 1.127 74 R CA 1.531 57.330 56.100 -0.502 0.000 0.968 74 R CB -0.450 29.177 30.300 -1.121 0.000 0.861 74 R HN 0.583 nan 8.270 nan 0.000 0.440 75 I N 0.776 121.336 120.570 -0.016 0.000 2.252 75 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 75 I C 2.208 178.377 176.117 0.087 0.000 1.102 75 I CA 1.165 62.541 61.300 0.127 0.000 1.385 75 I CB -0.213 37.836 38.000 0.081 0.000 1.064 75 I HN 0.156 nan 8.210 nan 0.000 0.414 76 L N 0.398 121.649 121.223 0.046 0.000 2.191 76 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 76 L C 1.690 178.597 176.870 0.061 0.000 1.103 76 L CA 1.368 56.245 54.840 0.061 0.000 0.769 76 L CB -0.640 41.473 42.059 0.090 0.000 0.908 76 L HN 0.609 nan 8.230 nan 0.000 0.438 77 G N -1.321 107.509 108.800 0.049 0.000 2.168 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.197 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.197 77 G C 0.707 175.622 174.900 0.024 0.000 0.997 77 G CA 0.167 45.299 45.100 0.053 0.000 0.658 77 G HN 0.257 nan 8.290 nan 0.000 0.513 78 L N -0.581 120.647 121.223 0.009 0.000 2.209 78 L HA 0.440 4.780 4.340 -0.000 0.000 0.207 78 L C 1.330 178.185 176.870 -0.026 0.000 1.094 78 L CA 0.675 55.516 54.840 0.000 0.000 0.790 78 L CB -0.001 42.066 42.059 0.013 0.000 0.932 78 L HN 0.179 nan 8.230 nan 0.000 0.447 79 L N 0.640 121.824 121.223 -0.065 0.000 2.362 79 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 79 L C -2.281 174.488 176.870 -0.168 0.000 1.002 79 L CA -1.930 52.850 54.840 -0.100 0.000 0.818 79 L CB 2.449 44.443 42.059 -0.107 0.000 1.298 79 L HN -0.226 nan 8.230 nan 0.000 0.420 80 P HA 0.105 nan 4.420 nan 0.000 0.274 80 P C -0.126 177.094 177.300 -0.132 0.000 1.237 80 P CA -0.090 62.978 63.100 -0.053 0.000 0.793 80 P CB 0.829 32.535 31.700 0.011 0.000 0.977 81 F N -0.609 119.350 119.950 0.014 0.000 2.656 81 F HA 0.187 4.714 4.527 -0.000 0.000 0.291 81 F C 1.515 177.322 175.800 0.012 0.000 1.122 81 F CA 0.716 58.724 58.000 0.014 0.000 1.427 81 F CB 0.474 39.480 39.000 0.010 0.000 1.125 81 F HN 0.295 nan 8.300 nan 0.000 0.583 82 T N -0.469 114.199 114.554 0.190 0.000 2.977 82 T HA 0.374 4.724 4.350 -0.000 0.000 0.345 82 T C -1.493 173.252 174.700 0.075 0.000 1.562 82 T CA -0.618 61.548 62.100 0.110 0.000 1.090 82 T CB 1.313 70.243 68.868 0.102 0.000 1.383 82 T HN 0.050 nan 8.240 nan 0.000 0.484 83 E N 1.498 121.728 120.200 0.050 0.000 2.359 83 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 83 E C -0.974 175.643 176.600 0.028 0.000 0.920 83 E CA -1.161 55.260 56.400 0.035 0.000 0.788 83 E CB 2.143 31.859 29.700 0.025 0.000 1.279 83 E HN 0.433 nan 8.360 nan 0.000 0.438 84 K N 1.070 121.483 120.400 0.022 0.000 2.143 84 K HA 0.313 4.633 4.320 -0.000 0.000 0.272 84 K C -0.617 175.991 176.600 0.013 0.000 1.001 84 K CA -0.711 55.586 56.287 0.017 0.000 0.915 84 K CB 0.903 33.412 32.500 0.014 0.000 1.047 84 K HN 0.226 nan 8.250 nan 0.000 0.458 85 L N 3.073 124.303 121.223 0.012 0.000 2.380 85 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 85 L C -0.976 175.898 176.870 0.008 0.000 1.138 85 L CA -0.096 54.750 54.840 0.010 0.000 0.832 85 L CB 0.998 43.063 42.059 0.010 0.000 1.124 85 L HN 0.320 nan 8.230 nan 0.000 0.454 86 V N 6.294 126.211 119.914 0.006 0.000 2.417 86 V HA 0.678 4.798 4.120 -0.000 0.000 0.291 86 V C -0.326 175.770 176.094 0.004 0.000 1.024 86 V CA -0.761 61.541 62.300 0.004 0.000 0.861 86 V CB 0.963 32.788 31.823 0.003 0.000 0.985 86 V HN 0.891 nan 8.190 nan 0.000 0.436 87 R N 3.108 123.610 120.500 0.003 0.000 0.929 87 R HA -0.021 4.319 4.340 -0.000 0.000 0.433 87 R C -0.834 175.468 176.300 0.004 0.000 1.355 87 R CA -0.241 55.861 56.100 0.003 0.000 0.914 87 R CB -0.415 29.886 30.300 0.002 0.000 2.957 87 R HN 0.821 nan 8.270 nan 0.000 0.521 88 K N 0.000 120.402 120.400 0.003 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