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 1jri_1_F DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.096 176.094 0.003 0.000 0.000 11 V CA 0.000 62.301 62.300 0.002 0.000 0.000 11 V CB 0.000 31.825 31.823 0.003 0.000 0.000 12 Q N 2.785 122.588 119.800 0.005 0.000 1.617 12 Q HA 0.153 4.493 4.340 -0.000 0.000 0.139 12 Q C -0.095 175.910 176.000 0.009 0.000 0.662 12 Q CA 0.395 56.202 55.803 0.006 0.000 0.642 12 Q CB 0.372 29.111 28.738 0.003 0.000 1.060 12 Q HN 0.670 nan 8.270 nan 0.000 0.337 13 R N -0.222 120.282 120.500 0.006 0.000 1.270 13 R HA -0.141 4.199 4.340 -0.000 0.000 0.409 13 R C -2.297 174.006 176.300 0.005 0.000 1.343 13 R CA 0.895 57.000 56.100 0.007 0.000 1.285 13 R CB -1.482 28.826 30.300 0.014 0.000 3.625 13 R HN 0.307 nan 8.270 nan 0.000 0.485 14 P HA -0.194 nan 4.420 nan 0.000 0.211 14 P C 1.657 178.943 177.300 -0.024 0.000 1.181 14 P CA 0.821 63.911 63.100 -0.016 0.000 0.929 14 P CB 0.008 31.700 31.700 -0.013 0.000 0.789 15 L N -0.571 120.653 121.223 0.001 0.000 2.129 15 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 15 L C 1.644 178.570 176.870 0.094 0.000 1.087 15 L CA 2.150 57.014 54.840 0.039 0.000 0.757 15 L CB -1.784 40.347 42.059 0.119 0.000 0.896 15 L HN 0.039 nan 8.230 nan 0.000 0.434 16 D N -0.665 119.779 120.400 0.074 0.000 2.123 16 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 16 D C 2.264 178.598 176.300 0.058 0.000 0.976 16 D CA 1.143 55.198 54.000 0.092 0.000 0.831 16 D CB 0.090 40.925 40.800 0.058 0.000 0.974 16 D HN 0.288 nan 8.370 nan 0.000 0.469 17 A N 0.854 123.680 122.820 0.010 0.000 1.933 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 17 A C 2.056 179.613 177.584 -0.045 0.000 1.175 17 A CA 0.751 52.782 52.037 -0.011 0.000 0.628 17 A CB -0.704 18.282 19.000 -0.023 0.000 0.814 17 A HN 0.253 nan 8.150 nan 0.000 0.444 18 L N -0.226 120.923 121.223 -0.123 0.000 2.012 18 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 18 L C 2.518 179.286 176.870 -0.170 0.000 1.073 18 L CA 2.279 56.939 54.840 -0.300 0.000 0.748 18 L CB -1.410 40.218 42.059 -0.718 0.000 0.891 18 L HN 0.457 nan 8.230 nan 0.000 0.431 19 G N -0.212 108.633 108.800 0.074 0.000 2.485 19 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 19 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 19 G C 1.349 176.332 174.900 0.139 0.000 1.115 19 G CA 0.714 45.993 45.100 0.298 0.000 0.751 19 G HN 0.462 nan 8.290 nan 0.000 0.567 20 N N 0.511 119.249 118.700 0.063 0.000 2.364 20 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 20 N C 1.640 177.170 175.510 0.034 0.000 1.022 20 N CA 0.981 54.055 53.050 0.040 0.000 0.883 20 N CB 0.038 38.536 38.487 0.018 0.000 0.965 20 N HN 0.220 nan 8.380 nan 0.000 0.438 21 S N 0.372 116.087 115.700 0.025 0.000 2.557 21 S HA 0.239 4.709 4.470 -0.000 0.000 0.223 21 S C 0.659 175.290 174.600 0.051 0.000 0.969 21 S CA -0.326 57.887 58.200 0.021 0.000 0.927 21 S CB 0.472 63.664 63.200 -0.013 0.000 0.806 21 S HN 0.196 nan 8.310 nan 0.000 0.489 22 L N 3.038 124.319 121.223 0.096 0.000 2.559 22 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 22 L C 0.432 177.345 176.870 0.071 0.000 1.205 22 L CA 0.041 54.952 54.840 0.117 0.000 0.907 22 L CB -0.065 42.082 42.059 0.146 0.000 1.153 22 L HN 0.321 nan 8.230 nan 0.000 0.490 23 N N 0.494 119.231 118.700 0.062 0.000 2.967 23 N HA -0.157 4.583 4.740 -0.000 0.000 0.241 23 N C -0.388 175.143 175.510 0.036 0.000 0.983 23 N CA 0.863 53.940 53.050 0.044 0.000 0.918 23 N CB -0.790 37.720 38.487 0.038 0.000 1.109 23 N HN 0.553 nan 8.380 nan 0.000 0.567 24 S N 0.181 115.902 115.700 0.036 0.000 2.677 24 S HA 0.668 5.138 4.470 -0.000 0.000 0.304 24 S C -2.541 172.077 174.600 0.029 0.000 1.108 24 S CA -0.990 57.227 58.200 0.029 0.000 0.944 24 S CB 2.712 65.927 63.200 0.024 0.000 1.127 24 S HN -0.128 nan 8.310 nan 0.000 0.511 25 P HA 0.311 nan 4.420 nan 0.000 0.276 25 P C -1.162 176.156 177.300 0.031 0.000 1.230 25 P CA -0.302 62.817 63.100 0.030 0.000 0.776 25 P CB 0.583 32.299 31.700 0.028 0.000 0.888 26 V N 1.128 121.064 119.914 0.037 0.000 3.078 26 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 26 V C -0.721 175.406 176.094 0.055 0.000 1.138 26 V CA -0.981 61.342 62.300 0.038 0.000 1.007 26 V CB 2.374 34.211 31.823 0.023 0.000 1.045 26 V HN 0.270 nan 8.190 nan 0.000 0.432 27 I N 3.374 123.986 120.570 0.070 0.000 2.389 27 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 27 I C -1.023 175.138 176.117 0.074 0.000 0.999 27 I CA -0.591 60.760 61.300 0.084 0.000 1.129 27 I CB 1.846 39.909 38.000 0.105 0.000 1.288 27 I HN 0.451 nan 8.210 nan 0.000 0.444 28 I N 6.087 126.689 120.570 0.054 0.000 2.321 28 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 28 I C -0.000 176.068 176.117 -0.081 0.000 0.998 28 I CA -0.843 60.452 61.300 -0.009 0.000 1.227 28 I CB 1.173 39.184 38.000 0.018 0.000 1.368 28 I HN 0.438 nan 8.210 nan 0.000 0.466 29 K N 7.187 127.375 120.400 -0.354 0.000 2.213 29 K HA 0.644 4.964 4.320 -0.000 0.000 0.270 29 K C -1.064 175.356 176.600 -0.299 0.000 1.002 29 K CA -0.232 55.763 56.287 -0.487 0.000 0.868 29 K CB 0.905 32.602 32.500 -1.339 0.000 1.093 29 K HN 0.525 nan 8.250 nan 0.000 0.454 30 L N 3.185 124.337 121.223 -0.119 0.000 2.332 30 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 30 L C 0.226 177.070 176.870 -0.043 0.000 1.016 30 L CA -1.301 53.508 54.840 -0.053 0.000 0.809 30 L CB 1.405 43.487 42.059 0.037 0.000 1.280 30 L HN 0.547 nan 8.230 nan 0.000 0.447 31 K N 0.396 120.784 120.400 -0.021 0.000 2.414 31 K HA 0.274 4.594 4.320 -0.000 0.000 0.272 31 K C 0.816 177.418 176.600 0.002 0.000 0.993 31 K CA 0.750 57.032 56.287 -0.008 0.000 0.964 31 K CB 0.322 32.822 32.500 -0.001 0.000 0.925 31 K HN 0.888 nan 8.250 nan 0.000 0.487 32 G N 1.939 110.741 108.800 0.003 0.000 2.195 32 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 32 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 32 G C -0.046 174.854 174.900 0.001 0.000 0.984 32 G CA 0.127 45.230 45.100 0.007 0.000 0.633 32 G HN 0.831 nan 8.290 nan 0.000 0.525 33 D N -1.189 119.207 120.400 -0.007 0.000 3.077 33 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 33 D C 0.931 177.215 176.300 -0.026 0.000 1.125 33 D CA 1.536 55.526 54.000 -0.017 0.000 0.970 33 D CB -0.765 40.031 40.800 -0.007 0.000 1.110 33 D HN 0.689 nan 8.370 nan 0.000 0.419 34 R N 0.949 121.444 120.500 -0.008 0.000 2.641 34 R HA 0.459 4.799 4.340 -0.000 0.000 0.269 34 R C 0.670 176.953 176.300 -0.029 0.000 1.074 34 R CA 0.186 56.273 56.100 -0.022 0.000 1.133 34 R CB 0.819 31.163 30.300 0.073 0.000 1.029 34 R HN 0.360 nan 8.270 nan 0.000 0.488 35 E N 1.341 121.445 120.200 -0.160 0.000 2.314 35 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 35 E C -1.442 174.975 176.600 -0.305 0.000 0.884 35 E CA -0.499 55.834 56.400 -0.111 0.000 0.753 35 E CB 1.210 30.853 29.700 -0.094 0.000 1.213 35 E HN 0.249 nan 8.360 nan 0.000 0.432 36 F N 1.644 121.567 119.950 -0.045 0.000 2.576 36 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 36 F C 0.004 175.794 175.800 -0.017 0.000 1.078 36 F CA -0.732 57.253 58.000 -0.026 0.000 0.921 36 F CB 2.051 41.036 39.000 -0.025 0.000 1.232 36 F HN 0.257 nan 8.300 nan 0.000 0.459 37 R N 1.101 121.701 120.500 0.166 0.000 2.686 37 R HA 0.855 5.195 4.340 -0.000 0.000 0.283 37 R C -0.616 175.746 176.300 0.104 0.000 0.978 37 R CA -1.215 54.947 56.100 0.103 0.000 0.897 37 R CB 2.380 32.711 30.300 0.052 0.000 1.192 37 R HN 0.911 nan 8.270 nan 0.000 0.457 38 G N 0.418 109.266 108.800 0.079 0.000 2.349 38 G HA2 0.256 4.216 3.960 -0.000 0.000 0.294 38 G HA3 0.256 4.216 3.960 -0.000 0.000 0.294 38 G C -1.659 173.272 174.900 0.051 0.000 1.380 38 G CA -0.738 44.401 45.100 0.066 0.000 0.811 38 G HN 0.271 nan 8.290 nan 0.000 0.519 39 V N 1.062 121.003 119.914 0.044 0.000 2.432 39 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 39 V C 0.581 176.702 176.094 0.046 0.000 1.046 39 V CA -0.512 61.813 62.300 0.041 0.000 0.945 39 V CB 1.053 32.897 31.823 0.036 0.000 0.992 39 V HN 0.719 nan 8.190 nan 0.000 0.471 40 L N 6.851 128.104 121.223 0.051 0.000 2.534 40 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 40 L C 1.069 177.991 176.870 0.087 0.000 1.178 40 L CA 0.936 55.818 54.840 0.070 0.000 0.907 40 L CB 0.166 42.266 42.059 0.068 0.000 1.164 40 L HN 0.512 nan 8.230 nan 0.000 0.482 41 K N 2.047 122.501 120.400 0.089 0.000 2.399 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 41 K C -0.011 176.636 176.600 0.079 0.000 1.117 41 K CA 0.342 56.672 56.287 0.071 0.000 0.965 41 K CB 0.630 33.156 32.500 0.043 0.000 0.983 41 K HN 0.657 nan 8.250 nan 0.000 0.531 42 S N -0.364 115.408 115.700 0.120 0.000 2.578 42 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 42 S C -1.985 172.729 174.600 0.190 0.000 1.145 42 S CA -0.822 57.422 58.200 0.073 0.000 0.835 42 S CB 0.661 63.857 63.200 -0.007 0.000 1.104 42 S HN 0.121 nan 8.310 nan 0.000 0.458 43 F N 0.880 120.832 119.950 0.004 0.000 2.725 43 F HA 0.752 5.279 4.527 0.000 0.000 0.309 43 F C -1.077 174.729 175.800 0.010 0.000 1.132 43 F CA -0.897 57.108 58.000 0.007 0.000 0.957 43 F CB 0.348 39.351 39.000 0.005 0.000 1.286 43 F HN 0.591 nan 8.300 nan 0.000 0.440 44 D N 1.329 121.801 120.400 0.120 0.000 2.650 44 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 44 D C 0.656 177.033 176.300 0.127 0.000 1.135 44 D CA -0.774 53.248 54.000 0.037 0.000 1.099 44 D CB 0.646 41.493 40.800 0.078 0.000 1.273 44 D HN 0.634 nan 8.370 nan 0.000 0.628 45 L N -0.990 120.216 121.223 -0.028 0.000 2.265 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 45 L C 1.460 178.228 176.870 -0.170 0.000 1.117 45 L CA 1.149 55.919 54.840 -0.116 0.000 0.782 45 L CB -0.714 41.195 42.059 -0.249 0.000 0.914 45 L HN 0.430 nan 8.230 nan 0.000 0.441 46 H N -1.405 117.706 119.070 0.068 0.000 2.548 46 H HA 0.136 4.692 4.556 -0.000 0.000 0.265 46 H C 1.057 176.418 175.328 0.055 0.000 0.969 46 H CA 0.077 56.154 56.048 0.048 0.000 1.155 46 H CB 0.289 30.068 29.762 0.029 0.000 1.394 46 H HN 0.070 nan 8.280 nan 0.000 0.570 47 M N 0.113 119.823 119.600 0.184 0.000 2.965 47 M HA -0.207 4.273 4.480 -0.000 0.000 0.213 47 M C -0.988 175.389 176.300 0.128 0.000 0.564 47 M CA -0.013 55.376 55.300 0.149 0.000 0.784 47 M CB -0.834 31.805 32.600 0.065 0.000 2.816 47 M HN 0.289 nan 8.290 nan 0.000 0.409 48 N N 2.167 120.954 118.700 0.146 0.000 2.513 48 N HA 0.616 5.356 4.740 -0.000 0.000 0.268 48 N C -0.448 175.127 175.510 0.108 0.000 1.180 48 N CA 0.311 53.411 53.050 0.084 0.000 0.948 48 N CB 0.767 39.293 38.487 0.064 0.000 1.083 48 N HN 0.365 nan 8.380 nan 0.000 0.455 49 L N -1.321 119.942 121.223 0.067 0.000 2.491 49 L HA 0.714 5.054 4.340 -0.000 0.000 0.254 49 L C -0.828 176.064 176.870 0.038 0.000 1.048 49 L CA -1.118 53.781 54.840 0.098 0.000 0.855 49 L CB 0.962 43.103 42.059 0.137 0.000 1.466 49 L HN 0.069 nan 8.230 nan 0.000 0.409 50 V N 1.640 121.587 119.914 0.054 0.000 2.555 50 V HA 0.630 4.750 4.120 -0.000 0.000 0.302 50 V C -0.289 175.822 176.094 0.029 0.000 1.038 50 V CA -0.426 61.888 62.300 0.023 0.000 0.887 50 V CB 1.622 33.458 31.823 0.022 0.000 0.991 50 V HN 0.647 nan 8.190 nan 0.000 0.434 51 L N 3.830 125.059 121.223 0.009 0.000 2.346 51 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 51 L C -0.574 176.311 176.870 0.026 0.000 1.006 51 L CA -0.642 54.212 54.840 0.024 0.000 0.817 51 L CB 2.192 44.266 42.059 0.024 0.000 1.272 51 L HN 0.545 nan 8.230 nan 0.000 0.421 52 N N 1.179 119.898 118.700 0.033 0.000 2.417 52 N HA 0.265 5.005 4.740 -0.000 0.000 0.300 52 N C -0.559 174.973 175.510 0.037 0.000 1.102 52 N CA -0.307 52.761 53.050 0.030 0.000 0.886 52 N CB 1.362 39.865 38.487 0.027 0.000 1.203 52 N HN 0.520 nan 8.380 nan 0.000 0.496 53 D N -0.906 119.515 120.400 0.036 0.000 2.772 53 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 53 D C -0.578 175.753 176.300 0.053 0.000 1.143 53 D CA 0.574 54.597 54.000 0.038 0.000 0.700 53 D CB -0.838 39.981 40.800 0.032 0.000 1.076 53 D HN 0.593 nan 8.370 nan 0.000 0.430 54 A N 0.560 123.421 122.820 0.068 0.000 2.407 54 A HA 0.433 4.753 4.320 -0.000 0.000 0.248 54 A C 0.505 178.162 177.584 0.121 0.000 1.082 54 A CA 0.251 52.355 52.037 0.112 0.000 0.785 54 A CB 0.814 19.892 19.000 0.130 0.000 1.020 54 A HN 0.195 nan 8.150 nan 0.000 0.489 55 E N 0.586 120.869 120.200 0.139 0.000 2.291 55 E HA 0.271 4.621 4.350 -0.000 0.000 0.276 55 E C -1.192 175.378 176.600 -0.051 0.000 0.896 55 E CA -0.504 55.929 56.400 0.055 0.000 0.774 55 E CB 2.078 31.786 29.700 0.013 0.000 1.227 55 E HN 0.801 nan 8.360 nan 0.000 0.413 56 E N 4.294 124.355 120.200 -0.231 0.000 2.301 56 E HA 0.417 4.767 4.350 -0.000 0.000 0.275 56 E C -0.998 175.376 176.600 -0.377 0.000 1.030 56 E CA -0.418 55.559 56.400 -0.705 0.000 0.852 56 E CB 0.812 29.998 29.700 -0.856 0.000 1.060 56 E HN 0.368 nan 8.360 nan 0.000 0.401 57 L N 2.574 123.575 121.223 -0.370 0.000 2.323 57 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 57 L C -0.543 176.221 176.870 -0.176 0.000 1.012 57 L CA -1.006 53.714 54.840 -0.199 0.000 0.820 57 L CB 1.990 43.971 42.059 -0.131 0.000 1.334 57 L HN 0.638 nan 8.230 nan 0.000 0.427 58 E N 0.446 120.580 120.200 -0.111 0.000 2.294 58 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 58 E C -1.380 175.188 176.600 -0.054 0.000 0.896 58 E CA -0.525 55.826 56.400 -0.082 0.000 0.802 58 E CB 1.816 31.471 29.700 -0.076 0.000 1.267 58 E HN 0.688 nan 8.360 nan 0.000 0.406 59 D N 1.746 122.122 120.400 -0.040 0.000 2.978 59 D HA -0.220 4.420 4.640 -0.000 0.000 0.205 59 D C 0.880 177.167 176.300 -0.023 0.000 1.093 59 D CA 1.998 55.983 54.000 -0.026 0.000 1.006 59 D CB -1.099 39.688 40.800 -0.023 0.000 1.116 59 D HN 0.914 nan 8.370 nan 0.000 0.419 60 G N -0.310 108.471 108.800 -0.030 0.000 2.184 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.206 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.206 60 G C -0.092 174.792 174.900 -0.027 0.000 0.995 60 G CA 0.183 45.269 45.100 -0.023 0.000 0.651 60 G HN 0.576 nan 8.290 nan 0.000 0.511 61 E N 0.795 120.974 120.200 -0.036 0.000 2.187 61 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 61 E C 0.575 177.145 176.600 -0.049 0.000 0.896 61 E CA -0.737 55.643 56.400 -0.034 0.000 0.766 61 E CB 1.876 31.560 29.700 -0.028 0.000 1.142 61 E HN 0.102 nan 8.360 nan 0.000 0.408 62 V N 3.824 123.712 119.914 -0.045 0.000 2.814 62 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 62 V C 0.914 176.974 176.094 -0.057 0.000 1.089 62 V CA 1.062 63.329 62.300 -0.055 0.000 1.212 62 V CB 1.065 32.868 31.823 -0.035 0.000 0.912 62 V HN 0.907 nan 8.190 nan 0.000 0.497 63 T N 3.442 117.951 114.554 -0.075 0.000 2.958 63 T HA 0.199 4.549 4.350 -0.000 0.000 0.256 63 T C 0.233 174.905 174.700 -0.046 0.000 0.983 63 T CA -0.121 61.941 62.100 -0.063 0.000 0.924 63 T CB 0.141 68.958 68.868 -0.085 0.000 1.136 63 T HN 0.784 nan 8.240 nan 0.000 0.506 64 R N 0.860 121.333 120.500 -0.046 0.000 2.736 64 R HA 0.311 4.651 4.340 -0.000 0.000 0.250 64 R C -2.102 174.200 176.300 0.002 0.000 1.098 64 R CA -0.672 55.419 56.100 -0.015 0.000 0.978 64 R CB 1.001 31.299 30.300 -0.003 0.000 1.263 64 R HN -0.003 nan 8.270 nan 0.000 0.460 65 R N 2.413 122.923 120.500 0.017 0.000 2.229 65 R HA 0.345 4.685 4.340 -0.000 0.000 0.328 65 R C 0.185 176.514 176.300 0.048 0.000 1.009 65 R CA -0.578 55.541 56.100 0.032 0.000 0.864 65 R CB 0.834 31.148 30.300 0.023 0.000 1.085 65 R HN 0.422 nan 8.270 nan 0.000 0.453 66 L N 2.278 123.546 121.223 0.075 0.000 2.728 66 L HA 0.238 4.578 4.340 -0.000 0.000 0.238 66 L C 1.354 178.258 176.870 0.056 0.000 1.143 66 L CA 0.265 55.151 54.840 0.078 0.000 0.937 66 L CB -0.147 41.989 42.059 0.128 0.000 1.225 66 L HN 1.012 nan 8.230 nan 0.000 0.507 67 G N 0.124 108.953 108.800 0.049 0.000 2.596 67 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 67 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 67 G C 0.183 175.104 174.900 0.035 0.000 1.240 67 G CA 0.213 45.334 45.100 0.036 0.000 0.985 67 G HN 0.200 nan 8.290 nan 0.000 0.555 68 T N 0.562 115.130 114.554 0.023 0.000 2.853 68 T HA 0.448 4.798 4.350 -0.000 0.000 0.298 68 T C 0.011 174.714 174.700 0.005 0.000 0.978 68 T CA 0.652 62.761 62.100 0.015 0.000 1.152 68 T CB 1.356 70.230 68.868 0.010 0.000 0.914 68 T HN 1.541 nan 8.240 nan 0.000 0.539 69 V N 5.358 125.267 119.914 -0.008 0.000 2.808 69 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 69 V C -1.404 174.653 176.094 -0.061 0.000 1.099 69 V CA -1.161 61.114 62.300 -0.040 0.000 0.920 69 V CB 2.009 33.792 31.823 -0.066 0.000 1.014 69 V HN 0.740 nan 8.190 nan 0.000 0.425 70 L N 7.947 129.131 121.223 -0.065 0.000 2.265 70 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 70 L C -0.727 176.085 176.870 -0.098 0.000 1.033 70 L CA 0.264 55.068 54.840 -0.060 0.000 0.814 70 L CB 0.861 42.898 42.059 -0.037 0.000 1.203 70 L HN 0.588 nan 8.230 nan 0.000 0.423 71 I N 5.281 125.787 120.570 -0.107 0.000 2.377 71 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 71 I C 0.311 176.382 176.117 -0.077 0.000 0.987 71 I CA -0.754 60.460 61.300 -0.144 0.000 1.185 71 I CB 1.216 39.092 38.000 -0.205 0.000 1.341 71 I HN 0.556 nan 8.210 nan 0.000 0.455 72 R N 3.739 124.195 120.500 -0.073 0.000 2.347 72 R HA 0.151 4.491 4.340 -0.000 0.000 0.304 72 R C 1.330 177.614 176.300 -0.026 0.000 1.072 72 R CA -0.000 56.075 56.100 -0.040 0.000 0.980 72 R CB 1.011 31.285 30.300 -0.043 0.000 0.986 72 R HN 0.924 nan 8.270 nan 0.000 0.448 73 G N 2.340 111.146 108.800 0.009 0.000 2.469 73 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 73 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 73 G C 1.051 175.960 174.900 0.015 0.000 1.136 73 G CA 0.825 45.940 45.100 0.025 0.000 0.759 73 G HN 0.659 nan 8.290 nan 0.000 0.562 74 D N 0.950 121.358 120.400 0.013 0.000 2.254 74 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 74 D C 2.027 178.327 176.300 -0.001 0.000 0.998 74 D CA 1.105 55.110 54.000 0.008 0.000 0.885 74 D CB -0.179 40.618 40.800 -0.004 0.000 0.915 74 D HN 0.365 nan 8.370 nan 0.000 0.460 75 N N -0.372 118.320 118.700 -0.013 0.000 2.373 75 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 75 N C 0.385 175.881 175.510 -0.023 0.000 1.082 75 N CA -0.012 53.028 53.050 -0.017 0.000 0.885 75 N CB 0.762 39.235 38.487 -0.025 0.000 0.977 75 N HN 0.306 nan 8.380 nan 0.000 0.462 76 I N 1.332 121.886 120.570 -0.026 0.000 2.556 76 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 76 I C 1.384 177.484 176.117 -0.028 0.000 1.114 76 I CA -0.167 61.109 61.300 -0.039 0.000 1.418 76 I CB 1.318 39.300 38.000 -0.030 0.000 1.394 76 I HN -0.215 nan 8.210 nan 0.000 0.552 77 V N 6.544 126.419 119.914 -0.066 0.000 2.521 77 V HA 0.018 4.138 4.120 -0.000 0.000 0.239 77 V C -0.269 175.876 176.094 0.085 0.000 1.053 77 V CA 0.796 63.090 62.300 -0.010 0.000 1.073 77 V CB -0.022 31.777 31.823 -0.040 0.000 0.746 77 V HN 0.787 nan 8.190 nan 0.000 0.476 78 Y N -2.138 118.165 120.300 0.005 0.000 2.624 78 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 78 Y C -1.331 174.565 175.900 -0.007 0.000 1.155 78 Y CA -2.168 55.928 58.100 -0.005 0.000 1.046 78 Y CB 0.917 39.374 38.460 -0.004 0.000 1.316 78 Y HN -0.043 nan 8.280 nan 0.000 0.457 79 I N 2.663 123.397 120.570 0.274 0.000 2.509 79 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 79 I C -0.552 175.682 176.117 0.194 0.000 1.020 79 I CA -0.782 60.614 61.300 0.161 0.000 1.088 79 I CB 2.173 40.186 38.000 0.021 0.000 1.267 79 I HN 0.757 nan 8.210 nan 0.000 0.430 80 S N 5.342 121.147 115.700 0.175 0.000 2.564 80 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 80 S C -0.815 173.822 174.600 0.062 0.000 1.124 80 S CA -0.896 57.366 58.200 0.103 0.000 0.869 80 S CB 1.663 64.938 63.200 0.123 0.000 1.105 80 S HN 0.558 nan 8.310 nan 0.000 0.472 81 R N 1.777 122.294 120.500 0.029 0.000 2.316 81 R HA 0.488 4.827 4.340 -0.000 0.000 0.314 81 R C 0.586 176.904 176.300 0.030 0.000 1.069 81 R CA -0.063 56.050 56.100 0.022 0.000 0.959 81 R CB 0.601 30.906 30.300 0.009 0.000 0.987 81 R HN 0.638 nan 8.270 nan 0.000 0.446 82 G N 1.444 110.265 108.800 0.034 0.000 3.042 82 G HA2 0.458 4.418 3.960 -0.000 0.000 0.278 82 G HA3 0.458 4.418 3.960 -0.000 0.000 0.278 82 G C -1.026 173.890 174.900 0.027 0.000 1.371 82 G CA -0.739 44.382 45.100 0.035 0.000 1.009 82 G HN 0.484 nan 8.290 nan 0.000 0.523 83 K N 0.000 120.415 120.400 0.024 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.298 56.287 0.019 0.000 0.838 83 K CB 0.000 32.513 32.500 0.021 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543