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_K DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS R 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 0.000 176.099 176.094 0.008 0.000 0.000 11 V CA 0.000 62.303 62.300 0.005 0.000 0.000 11 V CB 0.000 31.826 31.823 0.005 0.000 0.000 12 Q N 1.489 121.293 119.800 0.008 0.000 2.333 12 Q HA 0.625 4.965 4.340 0.000 0.000 0.265 12 Q C -0.134 175.872 176.000 0.010 0.000 0.989 12 Q CA -0.586 55.224 55.803 0.012 0.000 0.842 12 Q CB 2.617 31.364 28.738 0.014 0.000 1.262 12 Q HN 0.550 nan 8.270 nan 0.000 0.451 13 R N 2.145 122.653 120.500 0.013 0.000 2.738 13 R HA 0.084 4.424 4.340 0.000 0.000 0.275 13 R C -1.567 174.738 176.300 0.009 0.000 1.121 13 R CA -1.423 54.683 56.100 0.011 0.000 1.207 13 R CB -0.159 30.149 30.300 0.014 0.000 1.141 13 R HN 0.402 nan 8.270 nan 0.000 0.571 14 P HA -0.224 nan 4.420 nan 0.000 0.213 14 P C 1.300 178.588 177.300 -0.021 0.000 1.176 14 P CA 1.127 64.219 63.100 -0.015 0.000 0.919 14 P CB 0.046 31.735 31.700 -0.017 0.000 0.791 15 L N -0.061 121.163 121.223 0.002 0.000 1.997 15 L HA -0.272 4.068 4.340 0.000 0.000 0.227 15 L C 1.991 178.927 176.870 0.110 0.000 1.087 15 L CA 2.254 57.124 54.840 0.050 0.000 0.797 15 L CB -2.129 40.000 42.059 0.117 0.000 0.902 15 L HN 0.120 nan 8.230 nan 0.000 0.441 16 D N -0.174 120.286 120.400 0.101 0.000 2.156 16 D HA -0.234 4.406 4.640 0.000 0.000 0.190 16 D C 2.127 178.480 176.300 0.088 0.000 0.998 16 D CA 1.849 55.912 54.000 0.106 0.000 0.842 16 D CB -0.270 40.565 40.800 0.059 0.000 0.974 16 D HN 0.349 nan 8.370 nan 0.000 0.447 17 A N 0.887 123.729 122.820 0.038 0.000 1.954 17 A HA -0.246 4.074 4.320 0.000 0.000 0.222 17 A C 2.230 179.815 177.584 0.003 0.000 1.199 17 A CA 1.894 53.941 52.037 0.016 0.000 0.657 17 A CB -0.933 18.064 19.000 -0.004 0.000 0.823 17 A HN 0.284 nan 8.150 nan 0.000 0.463 18 L N -0.124 121.069 121.223 -0.051 0.000 2.083 18 L HA -0.003 4.337 4.340 0.000 0.000 0.209 18 L C 2.384 179.257 176.870 0.005 0.000 1.083 18 L CA 2.252 56.987 54.840 -0.175 0.000 0.752 18 L CB -1.035 40.677 42.059 -0.577 0.000 0.899 18 L HN 0.301 nan 8.230 nan 0.000 0.433 19 G N -0.676 108.279 108.800 0.259 0.000 2.422 19 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 19 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 19 G C 1.341 176.353 174.900 0.187 0.000 1.146 19 G CA 0.654 45.996 45.100 0.404 0.000 0.769 19 G HN 0.485 nan 8.290 nan 0.000 0.547 20 N N 0.741 119.507 118.700 0.110 0.000 2.635 20 N HA -0.027 4.713 4.740 0.000 0.000 0.191 20 N C 1.263 176.808 175.510 0.058 0.000 1.155 20 N CA 0.583 53.673 53.050 0.067 0.000 0.927 20 N CB 0.203 38.716 38.487 0.043 0.000 0.976 20 N HN 0.179 nan 8.380 nan 0.000 0.448 21 S N -0.083 115.661 115.700 0.072 0.000 2.578 21 S HA 0.267 4.737 4.470 0.000 0.000 0.231 21 S C 0.636 175.285 174.600 0.081 0.000 0.994 21 S CA -0.432 57.801 58.200 0.056 0.000 0.956 21 S CB 0.845 64.061 63.200 0.027 0.000 0.870 21 S HN 0.195 nan 8.310 nan 0.000 0.494 22 L N 2.617 123.909 121.223 0.115 0.000 2.525 22 L HA 0.036 4.376 4.340 0.000 0.000 0.278 22 L C 0.035 176.946 176.870 0.068 0.000 1.218 22 L CA 0.124 55.033 54.840 0.115 0.000 0.878 22 L CB -0.253 41.867 42.059 0.102 0.000 1.127 22 L HN 0.347 nan 8.230 nan 0.000 0.492 23 N N 1.130 119.866 118.700 0.059 0.000 2.696 23 N HA -0.183 4.557 4.740 0.000 0.000 0.256 23 N C -1.263 174.269 175.510 0.036 0.000 1.031 23 N CA 0.835 53.908 53.050 0.039 0.000 0.730 23 N CB -0.613 37.891 38.487 0.029 0.000 0.894 23 N HN 0.558 nan 8.380 nan 0.000 0.544 24 S N -0.594 115.130 115.700 0.039 0.000 2.543 24 S HA 0.449 4.919 4.470 0.000 0.000 0.273 24 S C -2.686 171.934 174.600 0.034 0.000 1.152 24 S CA -1.073 57.147 58.200 0.033 0.000 0.910 24 S CB 2.629 65.848 63.200 0.033 0.000 1.105 24 S HN 0.069 nan 8.310 nan 0.000 0.465 25 P HA 0.193 nan 4.420 nan 0.000 0.265 25 P C -0.452 176.870 177.300 0.036 0.000 1.187 25 P CA -0.020 63.100 63.100 0.033 0.000 0.766 25 P CB 0.407 32.126 31.700 0.031 0.000 0.820 26 V N 1.186 121.125 119.914 0.042 0.000 3.182 26 V HA 0.659 4.779 4.120 0.000 0.000 0.308 26 V C -0.793 175.337 176.094 0.060 0.000 1.240 26 V CA -1.175 61.152 62.300 0.045 0.000 1.063 26 V CB 2.207 34.052 31.823 0.036 0.000 1.076 26 V HN 0.322 nan 8.190 nan 0.000 0.446 27 I N 2.170 122.784 120.570 0.073 0.000 2.509 27 I HA 0.555 4.725 4.170 0.000 0.000 0.293 27 I C -1.285 174.876 176.117 0.072 0.000 1.020 27 I CA -0.727 60.625 61.300 0.086 0.000 1.088 27 I CB 2.122 40.191 38.000 0.115 0.000 1.267 27 I HN 0.435 nan 8.210 nan 0.000 0.430 28 I N 5.386 125.988 120.570 0.052 0.000 2.411 28 I HA 0.316 4.486 4.170 0.000 0.000 0.284 28 I C -0.270 175.784 176.117 -0.105 0.000 1.012 28 I CA -0.935 60.365 61.300 0.000 0.000 1.119 28 I CB 1.304 39.358 38.000 0.089 0.000 1.261 28 I HN 0.417 nan 8.210 nan 0.000 0.448 29 K N 7.038 127.201 120.400 -0.396 0.000 2.263 29 K HA 0.648 4.968 4.320 0.000 0.000 0.272 29 K C -0.884 175.514 176.600 -0.336 0.000 1.033 29 K CA -0.172 55.806 56.287 -0.517 0.000 0.884 29 K CB 0.723 32.487 32.500 -1.227 0.000 1.107 29 K HN 0.505 nan 8.250 nan 0.000 0.460 30 L N 2.751 123.879 121.223 -0.158 0.000 2.416 30 L HA 0.466 4.806 4.340 0.000 0.000 0.263 30 L C 0.351 177.178 176.870 -0.073 0.000 1.065 30 L CA -1.165 53.634 54.840 -0.069 0.000 0.798 30 L CB 0.796 42.872 42.059 0.028 0.000 1.267 30 L HN 0.467 nan 8.230 nan 0.000 0.467 31 K N 0.555 120.935 120.400 -0.033 0.000 2.412 31 K HA 0.293 4.613 4.320 0.000 0.000 0.281 31 K C 0.644 177.230 176.600 -0.023 0.000 1.027 31 K CA 0.777 57.050 56.287 -0.023 0.000 0.989 31 K CB 0.442 32.938 32.500 -0.007 0.000 0.935 31 K HN 0.869 nan 8.250 nan 0.000 0.475 32 G N 2.617 111.401 108.800 -0.025 0.000 2.179 32 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 32 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 32 G C 0.124 174.998 174.900 -0.043 0.000 0.990 32 G CA 0.017 45.101 45.100 -0.027 0.000 0.646 32 G HN 0.844 nan 8.290 nan 0.000 0.517 33 D N -1.927 118.439 120.400 -0.056 0.000 2.553 33 D HA -0.170 4.470 4.640 0.000 0.000 0.178 33 D C 0.867 177.098 176.300 -0.115 0.000 0.951 33 D CA 1.792 55.750 54.000 -0.070 0.000 1.015 33 D CB -0.925 39.846 40.800 -0.048 0.000 1.069 33 D HN 0.950 nan 8.370 nan 0.000 0.463 34 R N 2.533 122.954 120.500 -0.131 0.000 2.537 34 R HA 0.182 4.522 4.340 0.000 0.000 0.281 34 R C -0.035 176.091 176.300 -0.290 0.000 0.988 34 R CA 0.812 56.775 56.100 -0.228 0.000 1.077 34 R CB 0.327 30.509 30.300 -0.196 0.000 0.932 34 R HN 0.305 nan 8.270 nan 0.000 0.409 35 E N 3.122 123.079 120.200 -0.404 0.000 2.281 35 E HA 0.507 4.857 4.350 0.000 0.000 0.262 35 E C -1.263 175.018 176.600 -0.532 0.000 0.933 35 E CA -0.826 55.383 56.400 -0.319 0.000 0.809 35 E CB 0.926 30.518 29.700 -0.181 0.000 1.242 35 E HN 0.548 nan 8.360 nan 0.000 0.418 36 F N 0.861 120.785 119.950 -0.044 0.000 2.605 36 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 36 F C -0.269 175.522 175.800 -0.015 0.000 1.159 36 F CA -0.866 57.118 58.000 -0.027 0.000 0.999 36 F CB 1.907 40.889 39.000 -0.030 0.000 1.258 36 F HN 0.214 nan 8.300 nan 0.000 0.464 37 R N 1.852 122.478 120.500 0.210 0.000 2.589 37 R HA 0.898 5.238 4.340 0.000 0.000 0.293 37 R C -0.156 176.209 176.300 0.109 0.000 0.963 37 R CA -0.984 55.188 56.100 0.121 0.000 0.905 37 R CB 2.115 32.462 30.300 0.078 0.000 1.144 37 R HN 0.872 nan 8.270 nan 0.000 0.459 38 G N 0.238 109.081 108.800 0.072 0.000 2.321 38 G HA2 0.277 4.237 3.960 0.000 0.000 0.296 38 G HA3 0.277 4.237 3.960 0.000 0.000 0.296 38 G C -1.765 173.158 174.900 0.038 0.000 1.287 38 G CA -0.714 44.415 45.100 0.048 0.000 0.846 38 G HN 0.319 nan 8.290 nan 0.000 0.508 39 V N 0.879 120.811 119.914 0.029 0.000 2.334 39 V HA 0.514 4.634 4.120 0.000 0.000 0.281 39 V C 0.402 176.517 176.094 0.035 0.000 1.016 39 V CA -0.753 61.566 62.300 0.031 0.000 0.832 39 V CB 0.998 32.837 31.823 0.027 0.000 0.999 39 V HN 0.830 nan 8.190 nan 0.000 0.439 40 L N 5.786 127.037 121.223 0.047 0.000 2.578 40 L HA 0.163 4.503 4.340 0.000 0.000 0.279 40 L C 1.077 177.992 176.870 0.076 0.000 1.227 40 L CA 1.165 56.048 54.840 0.070 0.000 0.900 40 L CB 0.183 42.297 42.059 0.091 0.000 1.144 40 L HN 0.580 nan 8.230 nan 0.000 0.496 41 K N 2.008 122.454 120.400 0.076 0.000 2.462 41 K HA 0.302 4.622 4.320 0.000 0.000 0.201 41 K C -0.182 176.445 176.600 0.046 0.000 1.268 41 K CA 0.818 57.135 56.287 0.050 0.000 0.933 41 K CB 0.501 33.015 32.500 0.024 0.000 1.162 41 K HN 0.812 nan 8.250 nan 0.000 0.527 42 S N -0.158 115.588 115.700 0.077 0.000 2.595 42 S HA 0.700 5.170 4.470 0.000 0.000 0.270 42 S C -1.061 173.620 174.600 0.136 0.000 1.145 42 S CA -1.072 57.134 58.200 0.011 0.000 0.825 42 S CB 1.383 64.556 63.200 -0.046 0.000 1.107 42 S HN 0.138 nan 8.310 nan 0.000 0.461 43 F N -0.955 118.991 119.950 -0.007 0.000 2.744 43 F HA 0.822 5.349 4.527 -0.000 0.000 0.311 43 F C -1.544 174.249 175.800 -0.012 0.000 1.144 43 F CA -0.896 57.101 58.000 -0.006 0.000 0.938 43 F CB 0.237 39.236 39.000 -0.003 0.000 1.292 43 F HN 0.770 nan 8.300 nan 0.000 0.444 44 D N 0.912 121.450 120.400 0.230 0.000 2.621 44 D HA 0.399 5.039 4.640 0.000 0.000 0.255 44 D C 0.623 177.004 176.300 0.135 0.000 1.122 44 D CA -0.774 53.278 54.000 0.086 0.000 1.096 44 D CB 0.781 41.609 40.800 0.047 0.000 1.282 44 D HN 0.635 nan 8.370 nan 0.000 0.619 45 L N -0.666 120.506 121.223 -0.084 0.000 2.265 45 L HA -0.118 4.222 4.340 0.000 0.000 0.215 45 L C 1.554 178.315 176.870 -0.181 0.000 1.117 45 L CA 0.946 55.697 54.840 -0.149 0.000 0.782 45 L CB -0.521 41.370 42.059 -0.281 0.000 0.914 45 L HN 0.422 nan 8.230 nan 0.000 0.441 46 H N -0.949 118.168 119.070 0.079 0.000 2.548 46 H HA 0.115 4.671 4.556 0.000 0.000 0.265 46 H C 1.310 176.672 175.328 0.055 0.000 0.969 46 H CA 0.214 56.294 56.048 0.054 0.000 1.155 46 H CB 0.313 30.098 29.762 0.039 0.000 1.394 46 H HN 0.258 nan 8.280 nan 0.000 0.570 47 M N 0.182 119.874 119.600 0.153 0.000 2.921 47 M HA -0.199 4.281 4.480 0.000 0.000 0.206 47 M C -0.547 175.823 176.300 0.117 0.000 0.574 47 M CA 0.166 55.534 55.300 0.114 0.000 0.746 47 M CB -1.073 31.544 32.600 0.027 0.000 2.693 47 M HN 0.198 nan 8.290 nan 0.000 0.439 48 N N 1.926 120.716 118.700 0.150 0.000 2.479 48 N HA 0.581 5.321 4.740 0.000 0.000 0.257 48 N C -0.406 175.173 175.510 0.115 0.000 1.232 48 N CA 0.444 53.556 53.050 0.104 0.000 0.920 48 N CB 0.766 39.314 38.487 0.103 0.000 1.105 48 N HN 0.372 nan 8.380 nan 0.000 0.444 49 L N -1.679 119.585 121.223 0.069 0.000 2.518 49 L HA 0.620 4.960 4.340 0.000 0.000 0.257 49 L C -0.916 175.970 176.870 0.027 0.000 0.980 49 L CA -1.067 53.825 54.840 0.086 0.000 0.837 49 L CB 1.065 43.180 42.059 0.094 0.000 1.410 49 L HN 0.066 nan 8.230 nan 0.000 0.410 50 V N 2.466 122.404 119.914 0.039 0.000 2.483 50 V HA 0.606 4.726 4.120 0.000 0.000 0.295 50 V C -0.171 175.923 176.094 0.000 0.000 1.035 50 V CA -0.398 61.903 62.300 0.002 0.000 0.896 50 V CB 1.546 33.372 31.823 0.005 0.000 0.986 50 V HN 0.655 nan 8.190 nan 0.000 0.447 51 L N 4.423 125.627 121.223 -0.033 0.000 2.362 51 L HA 0.589 4.929 4.340 0.000 0.000 0.275 51 L C -0.577 176.279 176.870 -0.023 0.000 0.998 51 L CA -0.624 54.200 54.840 -0.026 0.000 0.820 51 L CB 2.143 44.169 42.059 -0.054 0.000 1.270 51 L HN 0.569 nan 8.230 nan 0.000 0.415 52 N N 1.302 120.000 118.700 -0.003 0.000 2.456 52 N HA 0.167 4.907 4.740 0.000 0.000 0.296 52 N C -0.364 175.150 175.510 0.007 0.000 1.102 52 N CA -0.366 52.684 53.050 -0.000 0.000 0.924 52 N CB 1.406 39.896 38.487 0.005 0.000 1.186 52 N HN 0.597 nan 8.380 nan 0.000 0.492 53 D N -0.414 119.991 120.400 0.008 0.000 2.737 53 D HA -0.197 4.443 4.640 0.000 0.000 0.238 53 D C -1.013 175.303 176.300 0.027 0.000 1.157 53 D CA 0.481 54.491 54.000 0.017 0.000 0.694 53 D CB -0.611 40.200 40.800 0.018 0.000 1.021 53 D HN 0.644 nan 8.370 nan 0.000 0.420 54 A N 1.850 124.685 122.820 0.025 0.000 2.304 54 A HA 0.676 4.996 4.320 0.000 0.000 0.301 54 A C 0.168 177.809 177.584 0.095 0.000 1.132 54 A CA -0.341 51.727 52.037 0.050 0.000 0.819 54 A CB 0.923 19.922 19.000 -0.003 0.000 1.094 54 A HN 0.375 nan 8.150 nan 0.000 0.492 55 E N 0.706 120.997 120.200 0.151 0.000 2.256 55 E HA 0.269 4.619 4.350 0.000 0.000 0.268 55 E C -1.165 175.573 176.600 0.230 0.000 0.877 55 E CA -0.515 55.974 56.400 0.147 0.000 0.757 55 E CB 2.290 32.039 29.700 0.082 0.000 1.183 55 E HN 0.745 nan 8.360 nan 0.000 0.418 56 E N 5.034 125.337 120.200 0.171 0.000 1.963 56 E HA 0.150 4.500 4.350 0.000 0.000 0.274 56 E C -0.503 175.998 176.600 -0.166 0.000 1.061 56 E CA -0.291 56.068 56.400 -0.069 0.000 0.847 56 E CB 0.384 30.079 29.700 -0.008 0.000 1.083 56 E HN 0.430 nan 8.360 nan 0.000 0.402 57 L N 3.291 124.394 121.223 -0.200 0.000 2.473 57 L HA 0.148 4.488 4.340 0.000 0.000 0.268 57 L C 0.140 176.912 176.870 -0.163 0.000 1.215 57 L CA 0.382 55.141 54.840 -0.135 0.000 0.823 57 L CB 0.421 42.422 42.059 -0.097 0.000 1.099 57 L HN 0.611 nan 8.230 nan 0.000 0.483 58 E N 0.890 121.030 120.200 -0.100 0.000 2.738 58 E HA 0.197 4.547 4.350 0.000 0.000 0.347 58 E C -1.616 174.951 176.600 -0.054 0.000 1.077 58 E CA -0.416 55.931 56.400 -0.087 0.000 0.755 58 E CB 0.355 30.009 29.700 -0.078 0.000 1.576 58 E HN 0.531 nan 8.360 nan 0.000 0.379 59 D N 2.074 122.445 120.400 -0.048 0.000 2.778 59 D HA -0.137 4.503 4.640 0.000 0.000 0.246 59 D C 0.939 177.226 176.300 -0.022 0.000 1.107 59 D CA 1.621 55.603 54.000 -0.029 0.000 0.732 59 D CB -1.134 39.651 40.800 -0.025 0.000 1.055 59 D HN 0.775 nan 8.370 nan 0.000 0.429 60 G N -0.455 108.332 108.800 -0.022 0.000 2.196 60 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 60 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 60 G C 0.214 175.106 174.900 -0.013 0.000 0.975 60 G CA 0.784 45.877 45.100 -0.012 0.000 0.648 60 G HN 0.598 nan 8.290 nan 0.000 0.538 61 E N 0.164 120.352 120.200 -0.020 0.000 2.165 61 E HA 0.557 4.907 4.350 0.000 0.000 0.266 61 E C 0.445 177.031 176.600 -0.023 0.000 0.889 61 E CA -0.700 55.690 56.400 -0.017 0.000 0.756 61 E CB 1.567 31.258 29.700 -0.015 0.000 1.131 61 E HN 0.295 nan 8.360 nan 0.000 0.411 62 V N 4.353 124.259 119.914 -0.013 0.000 2.617 62 V HA 0.051 4.171 4.120 0.000 0.000 0.304 62 V C 1.183 177.270 176.094 -0.012 0.000 1.040 62 V CA 1.329 63.623 62.300 -0.010 0.000 1.149 62 V CB 0.706 32.534 31.823 0.008 0.000 0.914 62 V HN 0.963 nan 8.190 nan 0.000 0.487 63 T N 1.896 116.438 114.554 -0.020 0.000 3.145 63 T HA 0.381 4.731 4.350 0.000 0.000 0.281 63 T C 0.272 174.973 174.700 0.003 0.000 1.003 63 T CA -0.410 61.681 62.100 -0.015 0.000 0.901 63 T CB 0.064 68.912 68.868 -0.033 0.000 1.112 63 T HN 0.603 nan 8.240 nan 0.000 0.535 64 R N 0.816 121.328 120.500 0.021 0.000 4.264 64 R HA 0.181 4.521 4.340 0.000 0.000 0.269 64 R C -1.604 174.738 176.300 0.070 0.000 1.051 64 R CA -0.441 55.687 56.100 0.045 0.000 1.332 64 R CB 0.936 31.272 30.300 0.060 0.000 1.251 64 R HN 0.117 nan 8.270 nan 0.000 0.538 65 R N 4.782 125.315 120.500 0.055 0.000 2.349 65 R HA 0.383 4.723 4.340 0.000 0.000 0.299 65 R C 0.408 176.741 176.300 0.055 0.000 1.027 65 R CA -0.441 55.693 56.100 0.057 0.000 0.958 65 R CB 1.117 31.440 30.300 0.038 0.000 1.047 65 R HN 0.536 nan 8.270 nan 0.000 0.468 66 L N 1.247 122.503 121.223 0.056 0.000 3.259 66 L HA 0.205 4.545 4.340 0.000 0.000 0.292 66 L C 1.259 178.134 176.870 0.009 0.000 1.219 66 L CA 0.137 54.996 54.840 0.032 0.000 1.035 66 L CB 0.623 42.703 42.059 0.035 0.000 1.424 66 L HN 1.035 nan 8.230 nan 0.000 0.603 67 G N 1.082 109.890 108.800 0.014 0.000 2.629 67 G HA2 -0.336 3.624 3.960 0.000 0.000 0.313 67 G HA3 -0.336 3.624 3.960 0.000 0.000 0.313 67 G C 0.234 175.127 174.900 -0.010 0.000 1.217 67 G CA 0.472 45.574 45.100 0.004 0.000 0.994 67 G HN 0.178 nan 8.290 nan 0.000 0.549 68 T N 0.977 115.521 114.554 -0.016 0.000 2.749 68 T HA 0.526 4.876 4.350 0.000 0.000 0.295 68 T C -0.254 174.418 174.700 -0.048 0.000 0.936 68 T CA 0.487 62.570 62.100 -0.028 0.000 1.060 68 T CB 1.430 70.286 68.868 -0.019 0.000 0.904 68 T HN 1.217 nan 8.240 nan 0.000 0.500 69 V N 5.090 124.957 119.914 -0.078 0.000 2.876 69 V HA 0.729 4.849 4.120 0.000 0.000 0.312 69 V C -1.398 174.625 176.094 -0.118 0.000 1.085 69 V CA -1.133 61.097 62.300 -0.117 0.000 0.945 69 V CB 2.178 33.877 31.823 -0.205 0.000 1.017 69 V HN 0.721 nan 8.190 nan 0.000 0.428 70 L N 7.051 128.212 121.223 -0.104 0.000 2.276 70 L HA 0.661 5.001 4.340 0.000 0.000 0.286 70 L C -0.699 176.111 176.870 -0.100 0.000 1.024 70 L CA 0.258 55.051 54.840 -0.078 0.000 0.826 70 L CB 0.950 42.983 42.059 -0.044 0.000 1.211 70 L HN 0.576 nan 8.230 nan 0.000 0.422 71 I N 4.824 125.332 120.570 -0.103 0.000 2.412 71 I HA 0.450 4.620 4.170 0.000 0.000 0.296 71 I C 0.213 176.309 176.117 -0.035 0.000 0.987 71 I CA -0.793 60.446 61.300 -0.101 0.000 1.180 71 I CB 1.287 39.201 38.000 -0.144 0.000 1.340 71 I HN 0.483 nan 8.210 nan 0.000 0.455 72 R N 3.747 124.235 120.500 -0.020 0.000 2.267 72 R HA 0.178 4.518 4.340 0.000 0.000 0.319 72 R C 1.305 177.614 176.300 0.015 0.000 1.067 72 R CA -0.111 55.991 56.100 0.004 0.000 0.936 72 R CB 1.005 31.303 30.300 -0.002 0.000 1.006 72 R HN 0.957 nan 8.270 nan 0.000 0.452 73 G N 2.286 111.109 108.800 0.038 0.000 2.517 73 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 73 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 73 G C 1.012 175.931 174.900 0.033 0.000 1.109 73 G CA 0.953 46.078 45.100 0.043 0.000 0.746 73 G HN 0.660 nan 8.290 nan 0.000 0.576 74 D N 0.556 120.972 120.400 0.026 0.000 2.265 74 D HA -0.081 4.559 4.640 0.000 0.000 0.208 74 D C 1.984 178.292 176.300 0.013 0.000 0.977 74 D CA 0.897 54.907 54.000 0.016 0.000 0.871 74 D CB -0.125 40.676 40.800 0.001 0.000 0.925 74 D HN 0.290 nan 8.370 nan 0.000 0.485 75 N N -0.374 118.334 118.700 0.013 0.000 2.299 75 N HA 0.062 4.802 4.740 0.000 0.000 0.187 75 N C 0.112 175.624 175.510 0.004 0.000 1.099 75 N CA -0.009 53.049 53.050 0.013 0.000 0.867 75 N CB 0.829 39.331 38.487 0.025 0.000 0.974 75 N HN 0.303 nan 8.380 nan 0.000 0.477 76 I N 1.270 121.840 120.570 0.001 0.000 2.471 76 I HA -0.003 4.167 4.170 0.000 0.000 0.286 76 I C 1.448 177.550 176.117 -0.025 0.000 1.079 76 I CA -0.244 61.043 61.300 -0.021 0.000 1.398 76 I CB 1.451 39.443 38.000 -0.013 0.000 1.403 76 I HN -0.228 nan 8.210 nan 0.000 0.530 77 V N 6.934 126.802 119.914 -0.076 0.000 2.374 77 V HA -0.042 4.078 4.120 0.000 0.000 0.241 77 V C -0.085 176.048 176.094 0.064 0.000 1.034 77 V CA 1.039 63.322 62.300 -0.029 0.000 1.037 77 V CB -0.305 31.471 31.823 -0.078 0.000 0.682 77 V HN 0.800 nan 8.190 nan 0.000 0.463 78 Y N -2.440 117.863 120.300 0.004 0.000 2.689 78 Y HA 0.776 5.326 4.550 0.000 0.000 0.333 78 Y C -1.264 174.631 175.900 -0.008 0.000 1.208 78 Y CA -2.298 55.797 58.100 -0.007 0.000 1.055 78 Y CB 1.034 39.489 38.460 -0.008 0.000 1.304 78 Y HN -0.069 nan 8.280 nan 0.000 0.455 79 I N 1.765 122.510 120.570 0.292 0.000 2.582 79 I HA 0.570 4.740 4.170 0.000 0.000 0.292 79 I C -0.849 175.387 176.117 0.197 0.000 1.066 79 I CA -0.866 60.536 61.300 0.171 0.000 1.053 79 I CB 2.308 40.325 38.000 0.028 0.000 1.241 79 I HN 0.681 nan 8.210 nan 0.000 0.421 80 S N 3.775 119.580 115.700 0.174 0.000 2.536 80 S HA 0.636 5.106 4.470 0.000 0.000 0.287 80 S C -0.322 174.315 174.600 0.061 0.000 1.101 80 S CA -0.869 57.393 58.200 0.103 0.000 0.950 80 S CB 1.137 64.405 63.200 0.113 0.000 1.056 80 S HN 0.629 nan 8.310 nan 0.000 0.481 81 R N 0.000 120.519 120.500 0.031 0.000 0.000 81 R HA 0.000 4.340 4.340 0.000 0.000 0.000 81 R CA 0.000 56.114 56.100 0.024 0.000 0.000 81 R CB 0.000 30.308 30.300 0.013 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000