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 1lw6_1_I DATA FIRST_RESID 21 DATA SEQUENCE KTEWPELVGK SVEEAKKVIL QDKPAAQIIV LPVGTIVTME YRIDRVRLFV DATA SEQUENCE DKLDNIAQVP RVG 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.361 176.600 -0.398 0.000 0.988 21 K CA 0.000 56.120 56.287 -0.279 0.000 0.838 21 K CB 0.000 32.332 32.500 -0.280 0.000 1.064 22 T N -0.796 113.448 114.554 -0.517 0.000 3.016 22 T HA 0.355 4.690 4.350 -0.026 0.000 0.271 22 T C -0.099 174.270 174.700 -0.552 0.000 0.968 22 T CA -0.240 61.609 62.100 -0.419 0.000 0.891 22 T CB 0.132 68.924 68.868 -0.127 0.000 1.149 22 T HN 0.470 nan 8.240 nan 0.000 0.524 23 E N 0.098 119.830 120.200 -0.780 0.000 2.340 23 E HA 0.381 4.716 4.350 -0.026 0.000 0.273 23 E C -1.541 174.743 176.600 -0.527 0.000 0.891 23 E CA -0.872 55.289 56.400 -0.398 0.000 0.757 23 E CB 1.842 31.455 29.700 -0.146 0.000 1.231 23 E HN 0.322 nan 8.360 nan 0.000 0.439 24 W N 3.767 125.083 121.300 0.027 0.000 1.890 24 W HA 0.195 4.825 4.660 -0.049 0.000 0.293 24 W C -2.211 174.322 176.519 0.023 0.000 0.895 24 W CA -1.389 55.969 57.345 0.022 0.000 1.968 24 W CB 1.060 30.531 29.460 0.019 0.000 2.198 24 W HN 0.479 nan 8.180 nan 0.000 0.401 25 P HA -0.229 nan 4.420 nan 0.000 0.220 25 P C 1.453 178.816 177.300 0.104 0.000 1.148 25 P CA 1.811 64.974 63.100 0.105 0.000 0.803 25 P CB 0.173 31.904 31.700 0.053 0.000 0.782 26 E N 0.642 120.911 120.200 0.115 0.000 2.409 26 E HA -0.108 4.227 4.350 -0.026 0.000 0.198 26 E C 1.743 178.405 176.600 0.104 0.000 1.024 26 E CA 0.718 57.178 56.400 0.098 0.000 0.861 26 E CB -1.004 28.755 29.700 0.098 0.000 0.788 26 E HN 0.346 nan 8.360 nan 0.000 0.521 27 L N 1.152 122.455 121.223 0.134 0.000 2.567 27 L HA 0.138 4.463 4.340 -0.026 0.000 0.225 27 L C 0.564 177.475 176.870 0.069 0.000 1.119 27 L CA -0.276 54.618 54.840 0.091 0.000 0.871 27 L CB 0.467 42.575 42.059 0.081 0.000 1.036 27 L HN -0.141 nan 8.230 nan 0.000 0.459 28 V N 1.299 121.260 119.914 0.078 0.000 2.617 28 V HA 0.166 4.270 4.120 -0.026 0.000 0.304 28 V C 1.399 177.519 176.094 0.045 0.000 1.040 28 V CA 1.267 63.604 62.300 0.063 0.000 1.149 28 V CB 0.287 32.147 31.823 0.062 0.000 0.914 28 V HN 0.646 nan 8.190 nan 0.000 0.487 29 G N 3.709 112.531 108.800 0.037 0.000 2.213 29 G HA2 -0.188 3.757 3.960 -0.026 0.000 0.236 29 G HA3 -0.188 3.757 3.960 -0.026 0.000 0.236 29 G C 0.342 175.254 174.900 0.020 0.000 0.991 29 G CA -0.134 44.982 45.100 0.027 0.000 0.629 29 G HN 0.534 nan 8.290 nan 0.000 0.517 30 K N 1.559 121.970 120.400 0.018 0.000 2.126 30 K HA 0.540 4.844 4.320 -0.026 0.000 0.257 30 K C 1.198 177.797 176.600 -0.001 0.000 1.007 30 K CA 0.359 56.650 56.287 0.007 0.000 0.928 30 K CB 1.180 33.683 32.500 0.004 0.000 1.013 30 K HN 0.627 nan 8.250 nan 0.000 0.473 31 S N -0.546 115.149 115.700 -0.008 0.000 2.600 31 S HA 0.049 4.504 4.470 -0.026 0.000 0.265 31 S C 1.540 176.123 174.600 -0.027 0.000 1.325 31 S CA -0.736 57.456 58.200 -0.014 0.000 1.002 31 S CB 0.717 63.908 63.200 -0.014 0.000 0.921 31 S HN 0.259 nan 8.310 nan 0.000 0.554 32 V N 1.340 121.235 119.914 -0.032 0.000 2.332 32 V HA -0.170 3.935 4.120 -0.026 0.000 0.248 32 V C 2.796 178.855 176.094 -0.058 0.000 1.055 32 V CA 2.388 64.659 62.300 -0.050 0.000 1.038 32 V CB -1.259 30.534 31.823 -0.049 0.000 0.651 32 V HN 1.054 nan 8.190 nan 0.000 0.450 33 E N 0.123 120.295 120.200 -0.046 0.000 2.085 33 E HA -0.274 4.061 4.350 -0.026 0.000 0.194 33 E C 2.153 178.723 176.600 -0.050 0.000 0.994 33 E CA 1.743 58.115 56.400 -0.046 0.000 0.801 33 E CB -0.077 29.603 29.700 -0.034 0.000 0.743 33 E HN 0.733 nan 8.360 nan 0.000 0.453 34 E N 0.152 120.327 120.200 -0.042 0.000 2.051 34 E HA -0.182 4.153 4.350 -0.026 0.000 0.192 34 E C 2.067 178.631 176.600 -0.061 0.000 0.991 34 E CA 0.976 57.352 56.400 -0.039 0.000 0.799 34 E CB -0.157 29.529 29.700 -0.023 0.000 0.748 34 E HN 0.366 nan 8.360 nan 0.000 0.449 35 A N 1.670 124.445 122.820 -0.076 0.000 1.902 35 A HA -0.226 4.078 4.320 -0.026 0.000 0.217 35 A C 1.957 179.428 177.584 -0.188 0.000 1.181 35 A CA 1.517 53.477 52.037 -0.127 0.000 0.623 35 A CB -0.310 18.620 19.000 -0.116 0.000 0.818 35 A HN 0.042 nan 8.150 nan 0.000 0.443 36 K N -0.344 119.964 120.400 -0.153 0.000 2.057 36 K HA -0.179 4.126 4.320 -0.026 0.000 0.207 36 K C 2.203 178.718 176.600 -0.142 0.000 1.049 36 K CA 1.660 57.850 56.287 -0.162 0.000 0.931 36 K CB -0.158 32.271 32.500 -0.118 0.000 0.714 36 K HN 0.519 nan 8.250 nan 0.000 0.440 37 K N 1.027 121.367 120.400 -0.100 0.000 2.009 37 K HA -0.159 4.145 4.320 -0.026 0.000 0.210 37 K C 1.966 178.522 176.600 -0.074 0.000 1.049 37 K CA 1.443 57.688 56.287 -0.071 0.000 0.929 37 K CB -0.018 32.454 32.500 -0.046 0.000 0.714 37 K HN -0.077 nan 8.250 nan 0.000 0.440 38 V N 1.497 121.358 119.914 -0.088 0.000 2.295 38 V HA -0.254 3.851 4.120 -0.026 0.000 0.246 38 V C 2.286 178.313 176.094 -0.113 0.000 1.049 38 V CA 1.824 64.088 62.300 -0.060 0.000 1.024 38 V CB -0.363 31.440 31.823 -0.033 0.000 0.648 38 V HN 0.331 nan 8.190 nan 0.000 0.447 39 I N -0.409 119.955 120.570 -0.343 0.000 2.226 39 I HA -0.260 3.894 4.170 -0.026 0.000 0.245 39 I C 2.289 178.292 176.117 -0.189 0.000 1.100 39 I CA 1.621 62.602 61.300 -0.531 0.000 1.374 39 I CB -0.313 37.179 38.000 -0.848 0.000 1.057 39 I HN 0.252 nan 8.210 nan 0.000 0.413 40 L N -0.081 121.058 121.223 -0.140 0.000 2.201 40 L HA -0.207 4.118 4.340 -0.026 0.000 0.212 40 L C 2.572 179.436 176.870 -0.010 0.000 1.105 40 L CA 1.179 55.981 54.840 -0.064 0.000 0.775 40 L CB -0.510 41.509 42.059 -0.067 0.000 0.913 40 L HN 0.323 nan 8.230 nan 0.000 0.440 41 Q N -0.299 119.503 119.800 0.002 0.000 2.079 41 Q HA -0.180 4.144 4.340 -0.026 0.000 0.200 41 Q C 1.552 177.597 176.000 0.075 0.000 0.974 41 Q CA 1.370 57.194 55.803 0.034 0.000 0.840 41 Q CB 0.002 28.762 28.738 0.036 0.000 0.898 41 Q HN 0.459 nan 8.270 nan 0.000 0.430 42 D N 0.224 120.705 120.400 0.135 0.000 2.249 42 D HA -0.018 4.607 4.640 -0.026 0.000 0.205 42 D C 0.460 176.878 176.300 0.197 0.000 0.962 42 D CA 0.966 55.093 54.000 0.212 0.000 0.860 42 D CB 0.281 41.346 40.800 0.441 0.000 0.955 42 D HN -0.000 nan 8.370 nan 0.000 0.505 43 K N 0.322 120.821 120.400 0.166 0.000 2.814 43 K HA 0.197 4.501 4.320 -0.026 0.000 0.205 43 K C -2.351 174.281 176.600 0.053 0.000 1.093 43 K CA -1.442 54.924 56.287 0.131 0.000 1.035 43 K CB 1.977 34.610 32.500 0.222 0.000 1.220 43 K HN -0.306 nan 8.250 nan 0.000 0.576 44 P HA -0.166 nan 4.420 nan 0.000 0.217 44 P C 0.536 177.836 177.300 0.000 0.000 1.148 44 P CA 1.059 64.166 63.100 0.012 0.000 0.828 44 P CB 0.288 31.997 31.700 0.015 0.000 0.783 45 A N -1.355 121.469 122.820 0.006 0.000 2.337 45 A HA 0.496 4.801 4.320 -0.026 0.000 0.227 45 A C 0.960 178.537 177.584 -0.012 0.000 1.259 45 A CA -0.068 51.967 52.037 -0.004 0.000 0.870 45 A CB -0.969 18.032 19.000 0.001 0.000 0.927 45 A HN 0.190 nan 8.150 nan 0.000 0.497 46 A N 0.272 123.083 122.820 -0.015 0.000 2.540 46 A HA 0.340 4.645 4.320 -0.026 0.000 0.239 46 A C 0.204 177.756 177.584 -0.054 0.000 1.061 46 A CA 0.181 52.198 52.037 -0.033 0.000 0.758 46 A CB -0.113 18.847 19.000 -0.066 0.000 0.991 46 A HN 0.584 nan 8.150 nan 0.000 0.502 47 Q N 1.938 121.704 119.800 -0.057 0.000 2.509 47 Q HA 0.432 4.756 4.340 -0.026 0.000 0.230 47 Q C -0.962 174.988 176.000 -0.083 0.000 1.089 47 Q CA 0.149 55.914 55.803 -0.063 0.000 0.901 47 Q CB 0.906 29.612 28.738 -0.054 0.000 1.208 47 Q HN 0.703 nan 8.270 nan 0.000 0.529 48 I N 3.024 123.536 120.570 -0.097 0.000 2.365 48 I HA 0.399 4.554 4.170 -0.026 0.000 0.291 48 I C -0.203 175.844 176.117 -0.117 0.000 1.004 48 I CA -0.608 60.619 61.300 -0.122 0.000 1.311 48 I CB 0.889 38.804 38.000 -0.142 0.000 1.401 48 I HN 0.508 nan 8.210 nan 0.000 0.491 49 I N 6.360 126.846 120.570 -0.140 0.000 2.582 49 I HA 0.444 4.599 4.170 -0.026 0.000 0.292 49 I C -1.149 174.851 176.117 -0.195 0.000 1.066 49 I CA -0.675 60.538 61.300 -0.144 0.000 1.053 49 I CB 1.985 39.907 38.000 -0.130 0.000 1.241 49 I HN 0.173 nan 8.210 nan 0.000 0.421 50 V N 7.809 127.624 119.914 -0.165 0.000 2.398 50 V HA 0.539 4.644 4.120 -0.026 0.000 0.286 50 V C -0.157 175.834 176.094 -0.172 0.000 1.026 50 V CA -0.382 61.813 62.300 -0.175 0.000 0.868 50 V CB 1.376 33.132 31.823 -0.112 0.000 0.982 50 V HN 0.523 nan 8.190 nan 0.000 0.443 51 L N 5.568 126.654 121.223 -0.228 0.000 2.376 51 L HA 0.595 4.919 4.340 -0.026 0.000 0.258 51 L C -2.723 174.146 176.870 -0.001 0.000 1.013 51 L CA -2.150 52.607 54.840 -0.139 0.000 0.822 51 L CB 3.006 44.920 42.059 -0.243 0.000 1.388 51 L HN 0.382 nan 8.230 nan 0.000 0.413 52 P HA 0.055 nan 4.420 nan 0.000 0.271 52 P C -0.363 177.087 177.300 0.251 0.000 1.216 52 P CA -0.097 63.076 63.100 0.123 0.000 0.771 52 P CB 0.949 32.697 31.700 0.081 0.000 0.864 53 V N 3.508 123.552 119.914 0.217 0.000 2.999 53 V HA 0.313 4.418 4.120 -0.026 0.000 0.307 53 V C 1.398 177.532 176.094 0.067 0.000 1.084 53 V CA 1.784 64.187 62.300 0.172 0.000 1.155 53 V CB -0.171 31.712 31.823 0.099 0.000 0.975 53 V HN 0.975 nan 8.190 nan 0.000 0.490 54 G N 3.352 112.134 108.800 -0.031 0.000 2.141 54 G HA2 -0.209 3.735 3.960 -0.026 0.000 0.242 54 G HA3 -0.209 3.735 3.960 -0.026 0.000 0.242 54 G C 0.165 175.064 174.900 -0.001 0.000 0.982 54 G CA 0.491 45.573 45.100 -0.029 0.000 0.662 54 G HN 1.513 nan 8.290 nan 0.000 0.527 55 T N -1.270 113.304 114.554 0.034 0.000 2.912 55 T HA 0.786 5.121 4.350 -0.026 0.000 0.280 55 T C 0.324 175.053 174.700 0.048 0.000 0.989 55 T CA -1.032 61.112 62.100 0.072 0.000 0.995 55 T CB 2.288 71.250 68.868 0.157 0.000 1.077 55 T HN 0.228 nan 8.240 nan 0.000 0.531 56 I N 2.179 122.783 120.570 0.057 0.000 2.428 56 I HA 0.529 4.684 4.170 -0.026 0.000 0.296 56 I C 0.340 176.509 176.117 0.087 0.000 0.985 56 I CA -0.741 60.589 61.300 0.050 0.000 1.260 56 I CB 1.322 39.342 38.000 0.034 0.000 1.389 56 I HN 0.784 nan 8.210 nan 0.000 0.484 57 V N 1.854 121.825 119.914 0.096 0.000 3.102 57 V HA 0.674 4.778 4.120 -0.026 0.000 0.312 57 V C 0.144 176.286 176.094 0.081 0.000 1.135 57 V CA -0.896 61.471 62.300 0.112 0.000 1.022 57 V CB 1.411 33.346 31.823 0.187 0.000 1.056 57 V HN 0.846 nan 8.190 nan 0.000 0.436 58 T N 0.250 114.845 114.554 0.069 0.000 2.932 58 T HA 0.227 4.561 4.350 -0.026 0.000 0.312 58 T C 0.435 175.176 174.700 0.068 0.000 1.071 58 T CA -0.184 61.950 62.100 0.056 0.000 1.128 58 T CB 0.421 69.314 68.868 0.043 0.000 0.984 58 T HN 0.664 nan 8.240 nan 0.000 0.549 59 M N 2.107 121.744 119.600 0.063 0.000 2.738 59 M HA 0.182 4.647 4.480 -0.026 0.000 0.295 59 M C 0.675 177.028 176.300 0.089 0.000 1.266 59 M CA -0.333 55.012 55.300 0.075 0.000 0.985 59 M CB -0.695 31.941 32.600 0.059 0.000 1.365 59 M HN 0.847 nan 8.290 nan 0.000 0.492 60 E N 0.222 120.472 120.200 0.084 0.000 2.349 60 E HA 0.050 4.384 4.350 -0.026 0.000 0.265 60 E C -1.521 175.166 176.600 0.145 0.000 1.064 60 E CA -0.317 56.141 56.400 0.097 0.000 0.886 60 E CB 1.243 30.980 29.700 0.062 0.000 1.036 60 E HN 0.235 nan 8.360 nan 0.000 0.413 61 Y N 2.221 122.537 120.300 0.026 0.000 2.369 61 Y HA 0.372 4.953 4.550 0.051 0.000 0.337 61 Y C -0.610 175.306 175.900 0.027 0.000 0.961 61 Y CA -0.768 57.349 58.100 0.029 0.000 1.186 61 Y CB 0.885 39.361 38.460 0.026 0.000 1.139 61 Y HN 0.425 nan 8.280 nan 0.000 0.494 62 R N 7.378 127.618 120.500 -0.433 0.000 2.275 62 R HA 0.288 4.613 4.340 -0.026 0.000 0.326 62 R C 0.975 176.971 176.300 -0.507 0.000 0.973 62 R CA -0.388 55.507 56.100 -0.340 0.000 0.854 62 R CB 1.175 31.378 30.300 -0.161 0.000 1.156 62 R HN 0.940 nan 8.270 nan 0.000 0.487 63 I N 1.923 122.223 120.570 -0.451 0.000 2.567 63 I HA -0.234 3.920 4.170 -0.026 0.000 0.257 63 I C 0.551 176.586 176.117 -0.136 0.000 1.184 63 I CA 1.505 62.620 61.300 -0.309 0.000 1.451 63 I CB 0.308 38.250 38.000 -0.097 0.000 1.089 63 I HN 0.610 nan 8.210 nan 0.000 0.441 64 D N 0.427 120.765 120.400 -0.104 0.000 2.350 64 D HA -0.018 4.606 4.640 -0.026 0.000 0.213 64 D C 0.882 177.151 176.300 -0.051 0.000 1.031 64 D CA 0.131 54.102 54.000 -0.049 0.000 0.861 64 D CB 0.073 40.850 40.800 -0.038 0.000 0.926 64 D HN 0.340 nan 8.370 nan 0.000 0.520 65 R N 1.042 121.492 120.500 -0.083 0.000 2.410 65 R HA 0.356 4.681 4.340 -0.026 0.000 0.288 65 R C -1.086 175.191 176.300 -0.038 0.000 1.051 65 R CA -0.197 55.862 56.100 -0.069 0.000 1.021 65 R CB 1.113 31.363 30.300 -0.083 0.000 1.032 65 R HN -0.288 nan 8.270 nan 0.000 0.481 66 V N 5.439 125.322 119.914 -0.051 0.000 2.419 66 V HA 0.360 4.465 4.120 -0.026 0.000 0.287 66 V C -0.231 175.806 176.094 -0.096 0.000 1.017 66 V CA -0.773 61.504 62.300 -0.038 0.000 0.844 66 V CB 1.362 33.126 31.823 -0.098 0.000 1.011 66 V HN 0.817 nan 8.190 nan 0.000 0.429 67 R N 4.381 124.830 120.500 -0.085 0.000 2.390 67 R HA 0.616 4.940 4.340 -0.026 0.000 0.291 67 R C -0.952 175.195 176.300 -0.256 0.000 1.070 67 R CA -0.411 55.544 56.100 -0.241 0.000 1.014 67 R CB 1.116 31.212 30.300 -0.340 0.000 1.007 67 R HN 0.552 nan 8.270 nan 0.000 0.466 68 L N 4.533 125.551 121.223 -0.340 0.000 2.298 68 L HA 0.404 4.729 4.340 -0.026 0.000 0.284 68 L C -0.800 175.885 176.870 -0.308 0.000 1.013 68 L CA -0.537 54.173 54.840 -0.216 0.000 0.824 68 L CB 0.758 42.726 42.059 -0.152 0.000 1.221 68 L HN 0.429 nan 8.230 nan 0.000 0.418 69 F N 3.240 123.189 119.950 -0.001 0.000 2.410 69 F HA 0.476 4.971 4.527 -0.053 0.000 0.349 69 F C 0.440 176.240 175.800 0.000 0.000 1.117 69 F CA -0.735 57.266 58.000 0.002 0.000 1.104 69 F CB 1.625 40.631 39.000 0.011 0.000 1.122 69 F HN 0.156 nan 8.300 nan 0.000 0.483 70 V N -0.054 119.945 119.914 0.141 0.000 2.815 70 V HA 0.678 4.782 4.120 -0.026 0.000 0.314 70 V C -0.583 175.557 176.094 0.077 0.000 1.064 70 V CA -0.969 61.379 62.300 0.080 0.000 0.952 70 V CB 1.686 33.526 31.823 0.028 0.000 1.020 70 V HN 0.673 nan 8.190 nan 0.000 0.439 71 D N 2.350 122.782 120.400 0.054 0.000 2.469 71 D HA 0.264 4.889 4.640 -0.026 0.000 0.278 71 D C 0.630 176.947 176.300 0.029 0.000 1.231 71 D CA -0.545 53.480 54.000 0.041 0.000 1.075 71 D CB 0.524 41.344 40.800 0.033 0.000 1.121 71 D HN 0.541 nan 8.370 nan 0.000 0.571 72 K N -1.124 119.290 120.400 0.023 0.000 2.504 72 K HA 0.138 4.442 4.320 -0.026 0.000 0.195 72 K C 1.214 177.821 176.600 0.012 0.000 1.036 72 K CA 0.336 56.633 56.287 0.016 0.000 0.984 72 K CB -0.128 32.380 32.500 0.014 0.000 0.788 72 K HN 0.301 nan 8.250 nan 0.000 0.488 73 L N -0.063 121.168 121.223 0.013 0.000 2.640 73 L HA 0.060 4.384 4.340 -0.026 0.000 0.230 73 L C -0.118 176.756 176.870 0.007 0.000 1.123 73 L CA -0.021 54.825 54.840 0.009 0.000 0.900 73 L CB 0.162 42.227 42.059 0.009 0.000 1.146 73 L HN 0.189 nan 8.230 nan 0.000 0.484 74 D N 0.008 120.413 120.400 0.009 0.000 3.068 74 D HA -0.174 4.451 4.640 -0.026 0.000 0.218 74 D C -0.078 176.225 176.300 0.004 0.000 1.145 74 D CA 0.453 54.456 54.000 0.005 0.000 0.896 74 D CB -0.583 40.216 40.800 -0.002 0.000 1.105 74 D HN 0.198 nan 8.370 nan 0.000 0.423 75 N N 0.354 119.061 118.700 0.012 0.000 2.492 75 N HA 0.301 5.025 4.740 -0.026 0.000 0.289 75 N C 0.369 175.894 175.510 0.025 0.000 1.133 75 N CA -0.540 52.518 53.050 0.013 0.000 0.961 75 N CB 0.658 39.154 38.487 0.015 0.000 1.186 75 N HN 0.056 nan 8.380 nan 0.000 0.493 76 I N 1.514 122.098 120.570 0.024 0.000 2.742 76 I HA -0.074 4.080 4.170 -0.026 0.000 0.287 76 I C 1.406 177.559 176.117 0.060 0.000 1.186 76 I CA 0.290 61.616 61.300 0.044 0.000 1.417 76 I CB -0.526 37.495 38.000 0.036 0.000 1.377 76 I HN 0.594 nan 8.210 nan 0.000 0.556 77 A N 6.727 129.599 122.820 0.086 0.000 2.115 77 A HA 0.155 4.459 4.320 -0.026 0.000 0.211 77 A C 0.822 178.449 177.584 0.072 0.000 1.169 77 A CA 0.316 52.398 52.037 0.074 0.000 0.787 77 A CB 0.292 19.339 19.000 0.078 0.000 0.858 77 A HN 0.769 nan 8.150 nan 0.000 0.474 78 Q N -0.899 118.965 119.800 0.107 0.000 2.456 78 Q HA 0.474 4.798 4.340 -0.026 0.000 0.283 78 Q C -1.290 174.786 176.000 0.127 0.000 1.084 78 Q CA -0.998 54.861 55.803 0.092 0.000 0.801 78 Q CB 2.606 31.378 28.738 0.058 0.000 1.434 78 Q HN 0.031 nan 8.270 nan 0.000 0.419 79 V N 3.137 123.118 119.914 0.111 0.000 2.475 79 V HA 0.041 4.145 4.120 -0.026 0.000 0.292 79 V C -2.096 174.118 176.094 0.200 0.000 1.003 79 V CA -0.625 61.761 62.300 0.143 0.000 1.120 79 V CB -0.408 31.481 31.823 0.110 0.000 0.937 79 V HN 0.585 nan 8.190 nan 0.000 0.476 80 P HA 0.393 nan 4.420 nan 0.000 0.271 80 P C -0.400 177.147 177.300 0.411 0.000 1.216 80 P CA -0.209 63.064 63.100 0.289 0.000 0.776 80 P CB 0.553 32.377 31.700 0.207 0.000 0.881 81 R N 1.730 122.441 120.500 0.351 0.000 2.643 81 R HA 0.445 4.769 4.340 -0.026 0.000 0.269 81 R C -0.947 175.523 176.300 0.283 0.000 1.037 81 R CA -1.008 55.281 56.100 0.315 0.000 0.894 81 R CB 1.563 31.981 30.300 0.197 0.000 1.238 81 R HN 0.325 nan 8.270 nan 0.000 0.459 82 V N 1.088 121.162 119.914 0.266 0.000 2.843 82 V HA 0.869 4.974 4.120 -0.026 0.000 0.305 82 V C 0.459 176.611 176.094 0.096 0.000 1.065 82 V CA 0.984 63.383 62.300 0.166 0.000 1.116 82 V CB 0.571 32.473 31.823 0.131 0.000 0.968 82 V HN 1.088 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.767 108.800 -0.055 0.000 5.446 83 G HA2 0.000 3.945 3.960 -0.026 0.000 0.244 83 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 83 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925