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 1jbm_1_C DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGKLAA 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.511 175.510 0.002 0.000 0.000 10 N CA 0.000 53.053 53.050 0.004 0.000 0.000 10 N CB 0.000 38.492 38.487 0.008 0.000 0.000 11 V N 1.390 121.304 119.914 0.001 0.000 3.186 11 V HA -0.072 4.048 4.120 0.000 0.000 0.270 11 V C 1.094 177.188 176.094 0.001 0.000 1.149 11 V CA 1.482 63.782 62.300 -0.000 0.000 1.160 11 V CB -0.443 31.380 31.823 -0.001 0.000 0.758 11 V HN 0.654 nan 8.190 nan 0.000 0.516 12 Q N 0.115 119.917 119.800 0.003 0.000 2.217 12 Q HA 0.344 4.684 4.340 0.000 0.000 0.217 12 Q C 0.501 176.505 176.000 0.007 0.000 0.844 12 Q CA -0.100 55.706 55.803 0.005 0.000 0.957 12 Q CB 0.637 29.378 28.738 0.006 0.000 1.127 12 Q HN 0.606 nan 8.270 nan 0.000 0.503 13 R N 1.723 122.227 120.500 0.007 0.000 2.868 13 R HA 0.184 4.524 4.340 0.000 0.000 0.289 13 R C -1.944 174.358 176.300 0.003 0.000 1.443 13 R CA -1.319 54.787 56.100 0.011 0.000 1.651 13 R CB 0.724 31.035 30.300 0.018 0.000 1.242 13 R HN 0.028 nan 8.270 nan 0.000 0.621 14 P HA -0.182 nan 4.420 nan 0.000 0.218 14 P C 1.105 178.381 177.300 -0.040 0.000 1.148 14 P CA 1.062 64.150 63.100 -0.019 0.000 0.822 14 P CB 0.326 32.017 31.700 -0.016 0.000 0.784 15 L N -0.274 120.933 121.223 -0.026 0.000 2.362 15 L HA -0.108 4.232 4.340 0.000 0.000 0.219 15 L C 1.748 178.588 176.870 -0.050 0.000 1.134 15 L CA 1.350 56.154 54.840 -0.059 0.000 0.807 15 L CB -1.054 41.039 42.059 0.057 0.000 0.927 15 L HN -0.031 nan 8.230 nan 0.000 0.447 16 D N 0.552 120.954 120.400 0.004 0.000 2.263 16 D HA -0.117 4.523 4.640 0.000 0.000 0.208 16 D C 2.192 178.479 176.300 -0.023 0.000 0.971 16 D CA 1.144 55.159 54.000 0.025 0.000 0.867 16 D CB 0.218 41.032 40.800 0.023 0.000 0.929 16 D HN 0.270 nan 8.370 nan 0.000 0.492 17 A N 0.339 123.120 122.820 -0.065 0.000 1.898 17 A HA -0.098 4.222 4.320 0.000 0.000 0.216 17 A C 2.280 179.788 177.584 -0.128 0.000 1.181 17 A CA 0.712 52.703 52.037 -0.076 0.000 0.620 17 A CB -0.625 18.332 19.000 -0.072 0.000 0.819 17 A HN 0.218 nan 8.150 nan 0.000 0.442 18 L N -0.806 120.260 121.223 -0.262 0.000 2.056 18 L HA -0.122 4.218 4.340 0.000 0.000 0.207 18 L C 2.834 179.526 176.870 -0.297 0.000 1.078 18 L CA 1.143 55.708 54.840 -0.460 0.000 0.749 18 L CB -0.846 40.544 42.059 -1.114 0.000 0.901 18 L HN 0.516 nan 8.230 nan 0.000 0.433 19 G N 0.020 108.750 108.800 -0.116 0.000 2.469 19 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 19 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 19 G C 1.287 176.246 174.900 0.098 0.000 1.150 19 G CA 0.874 46.090 45.100 0.193 0.000 0.763 19 G HN 0.354 nan 8.290 nan 0.000 0.561 20 N N 0.765 119.484 118.700 0.031 0.000 2.364 20 N HA -0.048 4.692 4.740 0.000 0.000 0.183 20 N C 2.113 177.634 175.510 0.018 0.000 1.022 20 N CA 1.013 54.076 53.050 0.022 0.000 0.883 20 N CB -0.148 38.341 38.487 0.003 0.000 0.965 20 N HN 0.221 nan 8.380 nan 0.000 0.438 21 S N 0.204 115.905 115.700 0.002 0.000 2.593 21 S HA 0.197 4.667 4.470 0.000 0.000 0.217 21 S C 0.724 175.346 174.600 0.038 0.000 0.966 21 S CA -0.284 57.919 58.200 0.005 0.000 0.914 21 S CB 0.216 63.401 63.200 -0.026 0.000 0.776 21 S HN 0.219 nan 8.310 nan 0.000 0.523 22 L N 2.887 124.157 121.223 0.078 0.000 2.525 22 L HA 0.043 4.384 4.340 0.000 0.000 0.278 22 L C 0.530 177.438 176.870 0.063 0.000 1.218 22 L CA -0.044 54.858 54.840 0.104 0.000 0.878 22 L CB -0.006 42.138 42.059 0.142 0.000 1.127 22 L HN 0.284 nan 8.230 nan 0.000 0.492 23 N N 0.194 118.928 118.700 0.057 0.000 2.828 23 N HA -0.173 4.567 4.740 0.000 0.000 0.248 23 N C -0.361 175.169 175.510 0.033 0.000 1.044 23 N CA 1.074 54.148 53.050 0.040 0.000 0.851 23 N CB -0.990 37.517 38.487 0.034 0.000 1.136 23 N HN 0.568 nan 8.380 nan 0.000 0.572 24 S N 0.286 116.006 115.700 0.033 0.000 2.648 24 S HA 0.644 5.114 4.470 0.000 0.000 0.305 24 S C -2.507 172.109 174.600 0.028 0.000 1.094 24 S CA -1.070 57.146 58.200 0.026 0.000 0.983 24 S CB 2.632 65.845 63.200 0.022 0.000 1.101 24 S HN -0.110 nan 8.310 nan 0.000 0.514 25 P HA 0.259 nan 4.420 nan 0.000 0.271 25 P C -0.900 176.418 177.300 0.030 0.000 1.216 25 P CA -0.275 62.843 63.100 0.029 0.000 0.771 25 P CB 0.387 32.103 31.700 0.026 0.000 0.864 26 V N 1.144 121.079 119.914 0.036 0.000 3.102 26 V HA 0.635 4.755 4.120 0.000 0.000 0.312 26 V C -0.682 175.442 176.094 0.051 0.000 1.135 26 V CA -1.094 61.229 62.300 0.038 0.000 1.022 26 V CB 2.259 34.097 31.823 0.025 0.000 1.056 26 V HN 0.247 nan 8.190 nan 0.000 0.436 27 I N 2.796 123.402 120.570 0.060 0.000 2.406 27 I HA 0.505 4.675 4.170 0.000 0.000 0.290 27 I C -1.147 174.995 176.117 0.041 0.000 0.999 27 I CA -0.609 60.729 61.300 0.064 0.000 1.124 27 I CB 1.962 40.015 38.000 0.088 0.000 1.289 27 I HN 0.422 nan 8.210 nan 0.000 0.441 28 I N 5.842 126.430 120.570 0.029 0.000 2.354 28 I HA 0.330 4.500 4.170 0.000 0.000 0.286 28 I C -0.057 176.000 176.117 -0.100 0.000 1.007 28 I CA -0.921 60.364 61.300 -0.024 0.000 1.167 28 I CB 1.143 39.155 38.000 0.020 0.000 1.320 28 I HN 0.441 nan 8.210 nan 0.000 0.458 29 K N 6.851 127.029 120.400 -0.370 0.000 2.211 29 K HA 0.652 4.972 4.320 0.000 0.000 0.275 29 K C -0.922 175.526 176.600 -0.254 0.000 1.024 29 K CA -0.197 55.809 56.287 -0.467 0.000 0.887 29 K CB 0.906 32.674 32.500 -1.221 0.000 1.084 29 K HN 0.519 nan 8.250 nan 0.000 0.463 30 L N 2.911 124.076 121.223 -0.096 0.000 2.331 30 L HA 0.494 4.834 4.340 0.000 0.000 0.268 30 L C 0.207 177.063 176.870 -0.024 0.000 1.015 30 L CA -1.311 53.514 54.840 -0.026 0.000 0.807 30 L CB 1.416 43.519 42.059 0.073 0.000 1.293 30 L HN 0.533 nan 8.230 nan 0.000 0.451 31 K N 0.193 120.591 120.400 -0.003 0.000 2.326 31 K HA 0.313 4.633 4.320 0.000 0.000 0.275 31 K C 0.699 177.305 176.600 0.011 0.000 1.018 31 K CA 0.776 57.066 56.287 0.005 0.000 0.962 31 K CB 0.683 33.188 32.500 0.009 0.000 0.953 31 K HN 0.875 nan 8.250 nan 0.000 0.475 32 G N 2.420 111.226 108.800 0.009 0.000 2.195 32 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 32 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 32 G C -0.153 174.748 174.900 0.002 0.000 0.984 32 G CA 0.145 45.250 45.100 0.008 0.000 0.633 32 G HN 0.846 nan 8.290 nan 0.000 0.525 33 D N -1.554 118.843 120.400 -0.004 0.000 3.090 33 D HA -0.154 4.486 4.640 0.000 0.000 0.215 33 D C 0.728 177.010 176.300 -0.030 0.000 1.140 33 D CA 1.739 55.730 54.000 -0.016 0.000 0.937 33 D CB -1.154 39.642 40.800 -0.007 0.000 1.108 33 D HN 1.073 nan 8.370 nan 0.000 0.420 34 R N 0.862 121.349 120.500 -0.020 0.000 2.649 34 R HA 0.491 4.831 4.340 0.000 0.000 0.270 34 R C -0.010 176.256 176.300 -0.056 0.000 1.105 34 R CA -0.247 55.820 56.100 -0.055 0.000 1.193 34 R CB 0.915 31.206 30.300 -0.015 0.000 1.120 34 R HN 0.216 nan 8.270 nan 0.000 0.561 35 E N 1.239 121.351 120.200 -0.147 0.000 2.366 35 E HA 0.296 4.647 4.350 0.000 0.000 0.278 35 E C -1.842 174.627 176.600 -0.219 0.000 0.923 35 E CA -0.669 55.682 56.400 -0.081 0.000 0.761 35 E CB 1.102 30.750 29.700 -0.087 0.000 1.231 35 E HN 0.373 nan 8.360 nan 0.000 0.443 36 F N 1.688 121.605 119.950 -0.054 0.000 2.532 36 F HA 0.574 5.101 4.527 -0.000 0.000 0.321 36 F C 0.085 175.870 175.800 -0.025 0.000 1.089 36 F CA -0.653 57.328 58.000 -0.032 0.000 0.926 36 F CB 2.032 41.015 39.000 -0.028 0.000 1.168 36 F HN 0.262 nan 8.300 nan 0.000 0.459 37 R N 1.367 121.950 120.500 0.139 0.000 2.621 37 R HA 0.856 5.196 4.340 0.000 0.000 0.292 37 R C -0.386 175.971 176.300 0.094 0.000 0.969 37 R CA -1.086 55.067 56.100 0.088 0.000 0.887 37 R CB 2.212 32.535 30.300 0.038 0.000 1.180 37 R HN 0.905 nan 8.270 nan 0.000 0.450 38 G N 0.518 109.363 108.800 0.075 0.000 2.342 38 G HA2 0.249 4.209 3.960 0.000 0.000 0.297 38 G HA3 0.249 4.209 3.960 0.000 0.000 0.297 38 G C -1.727 173.203 174.900 0.050 0.000 1.313 38 G CA -0.686 44.453 45.100 0.064 0.000 0.830 38 G HN 0.294 nan 8.290 nan 0.000 0.506 39 V N 0.820 120.761 119.914 0.044 0.000 2.432 39 V HA 0.463 4.583 4.120 0.000 0.000 0.275 39 V C 0.300 176.420 176.094 0.043 0.000 1.043 39 V CA -0.548 61.776 62.300 0.039 0.000 0.925 39 V CB 1.224 33.068 31.823 0.034 0.000 0.985 39 V HN 0.738 nan 8.190 nan 0.000 0.466 40 L N 6.885 128.136 121.223 0.047 0.000 2.418 40 L HA 0.321 4.661 4.340 0.000 0.000 0.274 40 L C 1.031 177.946 176.870 0.076 0.000 1.135 40 L CA 0.728 55.606 54.840 0.062 0.000 0.870 40 L CB 0.409 42.505 42.059 0.061 0.000 1.154 40 L HN 0.502 nan 8.230 nan 0.000 0.462 41 K N 2.491 122.936 120.400 0.075 0.000 2.313 41 K HA 0.304 4.624 4.320 0.000 0.000 0.197 41 K C 0.150 176.792 176.600 0.070 0.000 1.061 41 K CA 0.829 57.153 56.287 0.062 0.000 0.980 41 K CB 0.163 32.684 32.500 0.036 0.000 0.888 41 K HN 0.770 nan 8.250 nan 0.000 0.502 42 S N -0.330 115.430 115.700 0.100 0.000 2.615 42 S HA 0.701 5.172 4.470 0.000 0.000 0.268 42 S C -1.127 173.573 174.600 0.166 0.000 1.146 42 S CA -1.107 57.126 58.200 0.055 0.000 0.818 42 S CB 1.143 64.318 63.200 -0.042 0.000 1.111 42 S HN 0.147 nan 8.310 nan 0.000 0.465 43 F N -0.879 119.062 119.950 -0.016 0.000 2.741 43 F HA 0.844 5.372 4.527 0.000 0.000 0.311 43 F C -1.479 174.304 175.800 -0.028 0.000 1.149 43 F CA -0.822 57.166 58.000 -0.019 0.000 0.930 43 F CB 0.402 39.392 39.000 -0.017 0.000 1.312 43 F HN 0.791 nan 8.300 nan 0.000 0.450 44 D N 1.155 121.595 120.400 0.067 0.000 2.654 44 D HA 0.378 5.018 4.640 0.000 0.000 0.255 44 D C 0.844 177.168 176.300 0.040 0.000 1.101 44 D CA -0.578 53.385 54.000 -0.063 0.000 1.116 44 D CB 0.753 41.513 40.800 -0.068 0.000 1.348 44 D HN 0.861 nan 8.370 nan 0.000 0.609 45 L N -2.244 118.883 121.223 -0.160 0.000 2.456 45 L HA 0.142 4.482 4.340 0.000 0.000 0.224 45 L C 1.067 177.828 176.870 -0.181 0.000 1.148 45 L CA 0.928 55.679 54.840 -0.148 0.000 0.825 45 L CB -0.994 40.945 42.059 -0.200 0.000 0.937 45 L HN 0.340 nan 8.230 nan 0.000 0.450 46 H N -0.156 118.956 119.070 0.069 0.000 2.539 46 H HA 0.299 4.855 4.556 0.000 0.000 0.267 46 H C 0.826 176.186 175.328 0.052 0.000 0.982 46 H CA 0.200 56.276 56.048 0.046 0.000 1.146 46 H CB 0.203 29.982 29.762 0.027 0.000 1.382 46 H HN 0.186 nan 8.280 nan 0.000 0.577 47 M N -0.068 119.616 119.600 0.138 0.000 2.939 47 M HA -0.226 4.254 4.480 0.000 0.000 0.202 47 M C -0.740 175.626 176.300 0.110 0.000 0.592 47 M CA 0.077 55.449 55.300 0.121 0.000 0.749 47 M CB -1.013 31.622 32.600 0.058 0.000 2.692 47 M HN 0.329 nan 8.290 nan 0.000 0.382 48 N N 2.007 120.787 118.700 0.133 0.000 2.479 48 N HA 0.622 5.362 4.740 0.000 0.000 0.257 48 N C -0.367 175.203 175.510 0.101 0.000 1.232 48 N CA 0.385 53.488 53.050 0.087 0.000 0.920 48 N CB 0.664 39.207 38.487 0.094 0.000 1.105 48 N HN 0.388 nan 8.380 nan 0.000 0.444 49 L N -2.049 119.207 121.223 0.056 0.000 2.671 49 L HA 0.692 5.032 4.340 0.000 0.000 0.259 49 L C -0.922 175.963 176.870 0.025 0.000 1.021 49 L CA -1.089 53.801 54.840 0.082 0.000 0.871 49 L CB 1.115 43.234 42.059 0.101 0.000 1.472 49 L HN 0.086 nan 8.230 nan 0.000 0.410 50 V N 1.662 121.599 119.914 0.039 0.000 2.555 50 V HA 0.653 4.773 4.120 0.000 0.000 0.302 50 V C -0.322 175.786 176.094 0.022 0.000 1.038 50 V CA -0.408 61.900 62.300 0.013 0.000 0.887 50 V CB 1.793 33.623 31.823 0.012 0.000 0.991 50 V HN 0.659 nan 8.190 nan 0.000 0.434 51 L N 3.610 124.839 121.223 0.009 0.000 2.354 51 L HA 0.647 4.987 4.340 0.000 0.000 0.269 51 L C -0.518 176.370 176.870 0.030 0.000 1.005 51 L CA -0.724 54.132 54.840 0.027 0.000 0.819 51 L CB 2.216 44.296 42.059 0.035 0.000 1.311 51 L HN 0.523 nan 8.230 nan 0.000 0.423 52 N N 0.551 119.272 118.700 0.035 0.000 2.443 52 N HA 0.256 4.996 4.740 0.000 0.000 0.293 52 N C -0.782 174.751 175.510 0.038 0.000 1.159 52 N CA -0.378 52.691 53.050 0.032 0.000 0.904 52 N CB 1.114 39.617 38.487 0.027 0.000 1.214 52 N HN 0.502 nan 8.380 nan 0.000 0.513 53 D N -0.857 119.565 120.400 0.036 0.000 2.697 53 D HA -0.173 4.467 4.640 0.000 0.000 0.238 53 D C -0.725 175.604 176.300 0.048 0.000 1.152 53 D CA 0.599 54.620 54.000 0.036 0.000 0.666 53 D CB -0.886 39.932 40.800 0.029 0.000 1.037 53 D HN 0.562 nan 8.370 nan 0.000 0.423 54 A N 0.664 123.523 122.820 0.065 0.000 2.304 54 A HA 0.586 4.906 4.320 0.000 0.000 0.301 54 A C 0.437 178.074 177.584 0.088 0.000 1.132 54 A CA -0.355 51.742 52.037 0.099 0.000 0.819 54 A CB 1.187 20.278 19.000 0.151 0.000 1.094 54 A HN 0.156 nan 8.150 nan 0.000 0.492 55 E N 0.367 120.612 120.200 0.076 0.000 2.288 55 E HA 0.434 4.785 4.350 0.000 0.000 0.268 55 E C -1.067 175.473 176.600 -0.101 0.000 0.885 55 E CA -0.646 55.754 56.400 0.001 0.000 0.767 55 E CB 2.315 31.999 29.700 -0.026 0.000 1.220 55 E HN 0.726 nan 8.360 nan 0.000 0.427 56 E N 2.811 122.865 120.200 -0.243 0.000 2.151 56 E HA 0.367 4.717 4.350 0.000 0.000 0.275 56 E C -1.457 174.909 176.600 -0.391 0.000 0.936 56 E CA -0.683 55.335 56.400 -0.637 0.000 0.777 56 E CB 0.714 30.056 29.700 -0.596 0.000 1.108 56 E HN 0.233 nan 8.360 nan 0.000 0.401 57 L N 3.753 124.735 121.223 -0.401 0.000 2.346 57 L HA 0.473 4.813 4.340 0.000 0.000 0.276 57 L C -0.586 176.164 176.870 -0.201 0.000 1.006 57 L CA -0.391 54.316 54.840 -0.223 0.000 0.817 57 L CB 1.916 43.885 42.059 -0.149 0.000 1.272 57 L HN 0.588 nan 8.230 nan 0.000 0.421 58 E N 1.715 121.836 120.200 -0.131 0.000 2.292 58 E HA 0.340 4.690 4.350 0.000 0.000 0.272 58 E C -1.314 175.249 176.600 -0.062 0.000 0.881 58 E CA -0.846 55.497 56.400 -0.095 0.000 0.754 58 E CB 1.748 31.397 29.700 -0.085 0.000 1.201 58 E HN 0.517 nan 8.360 nan 0.000 0.425 59 D N 1.807 122.180 120.400 -0.045 0.000 2.692 59 D HA -0.246 4.394 4.640 0.000 0.000 0.233 59 D C 0.946 177.228 176.300 -0.029 0.000 1.172 59 D CA 1.825 55.806 54.000 -0.030 0.000 0.636 59 D CB -1.189 39.596 40.800 -0.024 0.000 1.028 59 D HN 1.027 nan 8.370 nan 0.000 0.419 60 G N -1.162 107.619 108.800 -0.033 0.000 2.299 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 60 G C 0.120 175.000 174.900 -0.034 0.000 1.027 60 G CA 0.506 45.590 45.100 -0.027 0.000 0.619 60 G HN 0.432 nan 8.290 nan 0.000 0.513 61 E N -0.080 120.095 120.200 -0.042 0.000 2.320 61 E HA 0.607 4.957 4.350 0.000 0.000 0.264 61 E C 0.150 176.713 176.600 -0.063 0.000 0.923 61 E CA -0.818 55.556 56.400 -0.044 0.000 0.796 61 E CB 1.990 31.670 29.700 -0.034 0.000 1.262 61 E HN 0.280 nan 8.360 nan 0.000 0.428 62 V N 1.695 121.575 119.914 -0.057 0.000 2.585 62 V HA 0.051 4.171 4.120 0.000 0.000 0.296 62 V C 1.386 177.441 176.094 -0.066 0.000 1.035 62 V CA 0.878 63.136 62.300 -0.070 0.000 1.084 62 V CB 0.368 32.162 31.823 -0.049 0.000 0.953 62 V HN 0.925 nan 8.190 nan 0.000 0.483 63 T N 1.687 116.190 114.554 -0.086 0.000 3.003 63 T HA 0.322 4.672 4.350 0.000 0.000 0.261 63 T C 0.416 175.083 174.700 -0.056 0.000 1.003 63 T CA -0.255 61.804 62.100 -0.067 0.000 0.917 63 T CB 0.287 69.109 68.868 -0.077 0.000 1.084 63 T HN 0.599 nan 8.240 nan 0.000 0.522 64 R N 0.227 120.689 120.500 -0.064 0.000 2.644 64 R HA 0.415 4.755 4.340 0.000 0.000 0.257 64 R C -1.898 174.389 176.300 -0.022 0.000 1.082 64 R CA -0.657 55.422 56.100 -0.035 0.000 0.927 64 R CB 1.310 31.595 30.300 -0.025 0.000 1.258 64 R HN 0.076 nan 8.270 nan 0.000 0.459 65 R N 4.682 125.184 120.500 0.002 0.000 2.310 65 R HA 0.339 4.679 4.340 0.000 0.000 0.324 65 R C 0.369 176.689 176.300 0.034 0.000 0.955 65 R CA -0.434 55.676 56.100 0.016 0.000 0.830 65 R CB 1.343 31.649 30.300 0.011 0.000 1.154 65 R HN 0.547 nan 8.270 nan 0.000 0.458 66 L N 1.782 123.040 121.223 0.058 0.000 2.554 66 L HA 0.169 4.509 4.340 0.000 0.000 0.225 66 L C 1.362 178.263 176.870 0.053 0.000 1.104 66 L CA 0.548 55.429 54.840 0.070 0.000 0.866 66 L CB 0.002 42.133 42.059 0.120 0.000 1.047 66 L HN 1.055 nan 8.230 nan 0.000 0.468 67 G N 0.506 109.333 108.800 0.045 0.000 2.536 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 67 G C 0.105 175.028 174.900 0.038 0.000 1.152 67 G CA 0.055 45.176 45.100 0.035 0.000 0.970 67 G HN 0.135 nan 8.290 nan 0.000 0.549 68 T N 0.666 115.238 114.554 0.029 0.000 2.845 68 T HA 0.577 4.927 4.350 0.000 0.000 0.288 68 T C -0.389 174.323 174.700 0.020 0.000 0.980 68 T CA 0.484 62.598 62.100 0.023 0.000 1.071 68 T CB 1.685 70.563 68.868 0.016 0.000 0.941 68 T HN 1.522 nan 8.240 nan 0.000 0.487 69 V N 4.597 124.517 119.914 0.010 0.000 2.888 69 V HA 0.705 4.825 4.120 0.000 0.000 0.309 69 V C -1.666 174.399 176.094 -0.048 0.000 1.114 69 V CA -1.059 61.232 62.300 -0.015 0.000 0.940 69 V CB 2.121 33.940 31.823 -0.006 0.000 1.021 69 V HN 0.726 nan 8.190 nan 0.000 0.426 70 L N 7.319 128.507 121.223 -0.058 0.000 2.280 70 L HA 0.675 5.016 4.340 0.000 0.000 0.287 70 L C -0.738 176.064 176.870 -0.113 0.000 1.023 70 L CA 0.218 55.020 54.840 -0.062 0.000 0.819 70 L CB 1.068 43.107 42.059 -0.034 0.000 1.212 70 L HN 0.610 nan 8.230 nan 0.000 0.420 71 I N 5.276 125.761 120.570 -0.142 0.000 2.354 71 I HA 0.429 4.599 4.170 0.000 0.000 0.292 71 I C 0.205 176.258 176.117 -0.107 0.000 0.989 71 I CA -0.732 60.444 61.300 -0.207 0.000 1.188 71 I CB 1.222 39.028 38.000 -0.324 0.000 1.342 71 I HN 0.518 nan 8.210 nan 0.000 0.457 72 R N 3.786 124.233 120.500 -0.088 0.000 2.347 72 R HA 0.166 4.506 4.340 0.000 0.000 0.304 72 R C 1.290 177.574 176.300 -0.027 0.000 1.072 72 R CA -0.028 56.049 56.100 -0.039 0.000 0.980 72 R CB 0.976 31.255 30.300 -0.036 0.000 0.986 72 R HN 0.919 nan 8.270 nan 0.000 0.448 73 G N 2.011 110.819 108.800 0.013 0.000 2.450 73 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 73 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 73 G C 1.028 175.938 174.900 0.015 0.000 1.130 73 G CA 0.735 45.850 45.100 0.025 0.000 0.760 73 G HN 0.667 nan 8.290 nan 0.000 0.557 74 D N 0.824 121.230 120.400 0.010 0.000 2.271 74 D HA -0.102 4.539 4.640 0.000 0.000 0.207 74 D C 1.952 178.252 176.300 -0.000 0.000 0.983 74 D CA 0.907 54.910 54.000 0.005 0.000 0.878 74 D CB -0.183 40.612 40.800 -0.008 0.000 0.920 74 D HN 0.304 nan 8.370 nan 0.000 0.479 75 N N -0.420 118.274 118.700 -0.009 0.000 2.353 75 N HA 0.055 4.795 4.740 0.000 0.000 0.185 75 N C 0.276 175.778 175.510 -0.013 0.000 1.098 75 N CA -0.028 53.017 53.050 -0.009 0.000 0.872 75 N CB 0.881 39.359 38.487 -0.015 0.000 0.970 75 N HN 0.308 nan 8.380 nan 0.000 0.467 76 I N 1.041 121.600 120.570 -0.017 0.000 2.529 76 I HA -0.013 4.157 4.170 0.000 0.000 0.284 76 I C 1.427 177.536 176.117 -0.013 0.000 1.082 76 I CA -0.233 61.050 61.300 -0.028 0.000 1.406 76 I CB 1.464 39.449 38.000 -0.025 0.000 1.405 76 I HN -0.232 nan 8.210 nan 0.000 0.548 77 V N 5.926 125.816 119.914 -0.040 0.000 2.521 77 V HA 0.024 4.144 4.120 0.000 0.000 0.239 77 V C -0.222 175.939 176.094 0.111 0.000 1.053 77 V CA 0.766 63.078 62.300 0.019 0.000 1.073 77 V CB -0.104 31.723 31.823 0.007 0.000 0.746 77 V HN 0.789 nan 8.190 nan 0.000 0.476 78 Y N -2.006 118.299 120.300 0.008 0.000 2.670 78 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 78 Y C -1.313 174.585 175.900 -0.004 0.000 1.185 78 Y CA -2.274 55.825 58.100 -0.003 0.000 1.053 78 Y CB 1.124 39.582 38.460 -0.003 0.000 1.298 78 Y HN -0.041 nan 8.280 nan 0.000 0.459 79 I N 2.748 123.498 120.570 0.300 0.000 2.533 79 I HA 0.671 4.841 4.170 0.000 0.000 0.290 79 I C -0.652 175.590 176.117 0.209 0.000 1.056 79 I CA -0.643 60.761 61.300 0.173 0.000 1.057 79 I CB 2.354 40.373 38.000 0.033 0.000 1.240 79 I HN 0.894 nan 8.210 nan 0.000 0.423 80 S N 5.191 121.006 115.700 0.192 0.000 2.732 80 S HA 0.652 5.122 4.470 0.000 0.000 0.293 80 S C -0.635 174.008 174.600 0.071 0.000 1.159 80 S CA -1.140 57.129 58.200 0.115 0.000 0.847 80 S CB 1.953 65.233 63.200 0.132 0.000 1.169 80 S HN 0.531 nan 8.310 nan 0.000 0.501 81 R N -0.191 120.334 120.500 0.043 0.000 2.490 81 R HA 0.571 4.911 4.340 0.000 0.000 0.278 81 R C 0.661 176.984 176.300 0.039 0.000 1.069 81 R CA -0.069 56.050 56.100 0.031 0.000 1.080 81 R CB 0.839 31.148 30.300 0.016 0.000 1.030 81 R HN 0.828 nan 8.270 nan 0.000 0.491 82 G N 1.474 110.296 108.800 0.035 0.000 2.502 82 G HA2 0.308 4.268 3.960 0.000 0.000 0.305 82 G HA3 0.308 4.268 3.960 0.000 0.000 0.305 82 G C -0.728 174.187 174.900 0.025 0.000 1.190 82 G CA -0.596 44.525 45.100 0.035 0.000 0.933 82 G HN 0.384 nan 8.290 nan 0.000 0.503 83 K N -0.282 120.131 120.400 0.022 0.000 2.118 83 K HA 0.449 4.770 4.320 0.000 0.000 0.254 83 K C -0.209 176.400 176.600 0.015 0.000 0.961 83 K CA -0.560 55.737 56.287 0.017 0.000 0.876 83 K CB 2.112 34.621 32.500 0.015 0.000 1.077 83 K HN 0.245 nan 8.250 nan 0.000 0.440 84 L N 1.618 122.849 121.223 0.013 0.000 2.466 84 L HA 0.233 4.573 4.340 0.000 0.000 0.257 84 L C 0.601 177.477 176.870 0.010 0.000 1.189 84 L CA -0.530 54.317 54.840 0.012 0.000 0.813 84 L CB 0.681 42.746 42.059 0.010 0.000 1.118 84 L HN 0.740 nan 8.230 nan 0.000 0.471 85 A N 1.459 124.285 122.820 0.009 0.000 2.561 85 A HA 0.370 4.690 4.320 0.000 0.000 0.234 85 A C 0.557 178.145 177.584 0.006 0.000 1.055 85 A CA 0.252 52.293 52.037 0.007 0.000 0.756 85 A CB -0.065 18.939 19.000 0.006 0.000 0.986 85 A HN 0.827 nan 8.150 nan 0.000 0.505 86 A N 0.000 122.823 122.820 0.005 0.000 0.000 86 A HA 0.000 4.320 4.320 0.000 0.000 0.000 86 A CA 0.000 52.039 52.037 0.004 0.000 0.000 86 A CB 0.000 19.002 19.000 0.003 0.000 0.000 86 A HN 0.000 nan 8.150 nan 0.000 0.000