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 3mut_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.063 176.300 -0.396 0.000 0.893 7 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 7 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 8 P HA 0.222 nan 4.420 nan 0.000 0.272 8 P C -0.999 175.904 177.300 -0.661 0.000 1.230 8 P CA 0.088 62.415 63.100 -1.289 0.000 0.788 8 P CB 0.755 31.998 31.700 -0.762 0.000 0.949 9 N N -0.590 117.812 118.700 -0.496 0.000 2.708 9 N HA 0.077 4.817 4.740 -0.001 0.000 0.257 9 N C 1.003 176.550 175.510 0.062 0.000 1.373 9 N CA -0.445 52.559 53.050 -0.077 0.000 0.843 9 N CB 0.943 39.484 38.487 0.090 0.000 1.503 9 N HN 0.352 nan 8.380 nan 0.000 0.504 10 H N 0.117 119.254 119.070 0.111 0.000 2.387 10 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 10 H C 0.047 175.527 175.328 0.253 0.000 1.090 10 H CA 1.333 57.482 56.048 0.169 0.000 1.332 10 H CB 0.329 30.160 29.762 0.115 0.000 1.386 10 H HN 0.395 nan 8.280 nan 0.000 0.516 11 T N 2.420 117.180 114.554 0.344 0.000 2.867 11 T HA 0.500 4.850 4.350 -0.001 0.000 0.282 11 T C 0.557 175.462 174.700 0.343 0.000 1.000 11 T CA -0.711 61.571 62.100 0.303 0.000 1.042 11 T CB 1.791 70.792 68.868 0.222 0.000 0.973 11 T HN 0.174 nan 8.240 nan 0.000 0.465 12 I N 0.062 120.800 120.570 0.280 0.000 2.474 12 I HA 0.632 4.801 4.170 -0.001 0.000 0.294 12 I C -1.113 175.090 176.117 0.144 0.000 1.005 12 I CA -1.475 59.935 61.300 0.184 0.000 1.113 12 I CB 1.412 39.436 38.000 0.039 0.000 1.289 12 I HN 0.579 nan 8.210 nan 0.000 0.436 13 Y N 6.991 127.274 120.300 -0.029 0.000 2.353 13 Y HA 0.725 5.274 4.550 -0.001 0.000 0.340 13 Y C -1.027 174.731 175.900 -0.237 0.000 0.972 13 Y CA -0.728 57.213 58.100 -0.266 0.000 1.157 13 Y CB 0.902 39.254 38.460 -0.180 0.000 1.157 13 Y HN 0.549 nan 8.280 nan 0.000 0.495 14 I N 7.643 127.768 120.570 -0.741 0.000 2.460 14 I HA 0.403 4.573 4.170 -0.001 0.000 0.298 14 I C -0.426 175.195 176.117 -0.827 0.000 0.989 14 I CA -0.654 60.286 61.300 -0.601 0.000 1.173 14 I CB 1.444 39.252 38.000 -0.320 0.000 1.338 14 I HN 0.711 nan 8.210 nan 0.000 0.456 15 N N 3.578 121.940 118.700 -0.562 0.000 3.283 15 N HA 0.296 5.036 4.740 -0.001 0.000 0.338 15 N C -0.107 175.318 175.510 -0.142 0.000 1.517 15 N CA -0.744 52.071 53.050 -0.391 0.000 0.733 15 N CB 0.363 38.660 38.487 -0.317 0.000 1.797 15 N HN 0.546 nan 8.380 nan 0.000 0.637 16 N N -0.754 117.904 118.700 -0.070 0.000 2.721 16 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 16 N C -1.022 174.496 175.510 0.012 0.000 1.072 16 N CA 0.418 53.460 53.050 -0.013 0.000 0.710 16 N CB -1.246 37.245 38.487 0.006 0.000 0.993 16 N HN 0.494 nan 8.380 nan 0.000 0.547 17 L N -0.164 121.060 121.223 0.002 0.000 2.400 17 L HA 0.363 4.703 4.340 -0.001 0.000 0.264 17 L C 1.146 178.013 176.870 -0.004 0.000 1.061 17 L CA -0.895 53.968 54.840 0.038 0.000 0.799 17 L CB 0.493 42.584 42.059 0.053 0.000 1.240 17 L HN 0.034 nan 8.230 nan 0.000 0.461 18 N N 0.464 119.147 118.700 -0.029 0.000 2.442 18 N HA 0.013 4.753 4.740 -0.001 0.000 0.265 18 N C 0.381 175.831 175.510 -0.100 0.000 1.138 18 N CA 0.210 53.215 53.050 -0.074 0.000 0.956 18 N CB 1.037 39.456 38.487 -0.112 0.000 1.067 18 N HN 0.527 nan 8.380 nan 0.000 0.474 19 E N 2.275 122.431 120.200 -0.073 0.000 2.358 19 E HA -0.026 4.323 4.350 -0.001 0.000 0.195 19 E C 1.066 177.615 176.600 -0.086 0.000 1.010 19 E CA 0.638 56.998 56.400 -0.066 0.000 0.856 19 E CB 0.305 29.980 29.700 -0.041 0.000 0.795 19 E HN 0.542 nan 8.360 nan 0.000 0.504 20 K N 0.564 120.900 120.400 -0.105 0.000 2.209 20 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 20 K C 0.729 177.237 176.600 -0.153 0.000 1.048 20 K CA 0.571 56.791 56.287 -0.112 0.000 0.940 20 K CB -0.068 32.366 32.500 -0.110 0.000 0.729 20 K HN 0.180 nan 8.250 nan 0.000 0.451 21 I N 2.723 123.156 120.570 -0.229 0.000 2.618 21 I HA -0.004 4.165 4.170 -0.001 0.000 0.284 21 I C 0.782 176.800 176.117 -0.164 0.000 1.146 21 I CA -0.089 61.035 61.300 -0.294 0.000 1.425 21 I CB -0.199 37.501 38.000 -0.500 0.000 1.383 21 I HN -0.048 nan 8.210 nan 0.000 0.562 22 K N 5.081 125.406 120.400 -0.126 0.000 2.414 22 K HA -0.045 4.275 4.320 -0.001 0.000 0.272 22 K C 1.317 177.889 176.600 -0.046 0.000 0.993 22 K CA -0.102 56.144 56.287 -0.068 0.000 0.964 22 K CB 0.999 33.471 32.500 -0.047 0.000 0.925 22 K HN 0.506 nan 8.250 nan 0.000 0.487 23 K N 2.169 122.554 120.400 -0.026 0.000 2.032 23 K HA -0.296 4.024 4.320 -0.001 0.000 0.218 23 K C 1.286 177.890 176.600 0.005 0.000 1.054 23 K CA 2.528 58.811 56.287 -0.007 0.000 0.941 23 K CB -0.083 32.416 32.500 -0.002 0.000 0.720 23 K HN 0.586 nan 8.250 nan 0.000 0.449 24 D N 0.019 120.421 120.400 0.003 0.000 2.183 24 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 24 D C 1.878 178.193 176.300 0.025 0.000 0.969 24 D CA 0.966 54.973 54.000 0.011 0.000 0.842 24 D CB 0.106 40.908 40.800 0.004 0.000 0.957 24 D HN 0.384 nan 8.370 nan 0.000 0.484 25 E N -0.516 119.695 120.200 0.018 0.000 2.028 25 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 25 E C 2.103 178.754 176.600 0.086 0.000 0.988 25 E CA 0.667 57.091 56.400 0.041 0.000 0.799 25 E CB -0.183 29.517 29.700 0.001 0.000 0.755 25 E HN 0.234 nan 8.360 nan 0.000 0.447 26 L N 1.686 122.939 121.223 0.050 0.000 2.081 26 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 26 L C 1.968 178.937 176.870 0.165 0.000 1.080 26 L CA 1.864 56.770 54.840 0.110 0.000 0.754 26 L CB -0.429 41.652 42.059 0.037 0.000 0.893 26 L HN 0.021 nan 8.230 nan 0.000 0.433 27 K N -0.148 120.316 120.400 0.106 0.000 1.965 27 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 27 K C 2.054 178.740 176.600 0.142 0.000 1.046 27 K CA 2.117 58.465 56.287 0.102 0.000 0.944 27 K CB -0.216 32.315 32.500 0.052 0.000 0.726 27 K HN 0.368 nan 8.250 nan 0.000 0.441 28 K N 0.580 121.049 120.400 0.116 0.000 2.211 28 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 28 K C 2.208 178.934 176.600 0.210 0.000 1.047 28 K CA 1.259 57.623 56.287 0.128 0.000 0.935 28 K CB -0.070 32.476 32.500 0.077 0.000 0.728 28 K HN 0.057 nan 8.250 nan 0.000 0.452 29 S N 1.734 117.593 115.700 0.265 0.000 2.353 29 S HA -0.126 4.344 4.470 -0.001 0.000 0.222 29 S C 1.935 176.739 174.600 0.339 0.000 1.035 29 S CA 1.246 59.675 58.200 0.381 0.000 1.025 29 S CB -0.267 63.310 63.200 0.628 0.000 0.902 29 S HN 0.220 nan 8.310 nan 0.000 0.440 30 L N 0.156 121.572 121.223 0.322 0.000 2.217 30 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 30 L C 2.405 179.444 176.870 0.280 0.000 1.107 30 L CA 1.013 56.022 54.840 0.282 0.000 0.783 30 L CB -0.530 41.648 42.059 0.200 0.000 0.919 30 L HN 0.336 nan 8.230 nan 0.000 0.442 31 H N 0.466 119.620 119.070 0.141 0.000 2.290 31 H HA -0.158 4.398 4.556 0.000 0.000 0.298 31 H C 2.201 177.592 175.328 0.105 0.000 1.087 31 H CA 1.905 58.017 56.048 0.106 0.000 1.291 31 H CB 0.116 29.921 29.762 0.071 0.000 1.369 31 H HN 0.266 nan 8.280 nan 0.000 0.492 32 A N 0.221 123.143 122.820 0.170 0.000 2.066 32 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 32 A C 1.926 179.496 177.584 -0.024 0.000 1.157 32 A CA 1.266 53.341 52.037 0.064 0.000 0.670 32 A CB -0.205 18.846 19.000 0.085 0.000 0.804 32 A HN 0.454 nan 8.150 nan 0.000 0.453 33 I N -2.507 118.051 120.570 -0.019 0.000 3.228 33 I HA 0.093 4.263 4.170 -0.001 0.000 0.279 33 I C 1.210 177.155 176.117 -0.287 0.000 1.221 33 I CA 0.890 62.074 61.300 -0.194 0.000 1.458 33 I CB -0.984 36.839 38.000 -0.295 0.000 1.105 33 I HN 0.291 nan 8.210 nan 0.000 0.445 34 F N 0.792 120.748 119.950 0.009 0.000 2.724 34 F HA 0.057 4.583 4.527 -0.001 0.000 0.306 34 F C 2.370 178.306 175.800 0.226 0.000 1.100 34 F CA 0.225 58.352 58.000 0.211 0.000 1.255 34 F CB 0.016 39.114 39.000 0.163 0.000 1.072 34 F HN -0.051 nan 8.300 nan 0.000 0.589 35 S N -0.232 115.535 115.700 0.112 0.000 2.603 35 S HA -0.078 4.392 4.470 -0.001 0.000 0.229 35 S C 1.846 176.413 174.600 -0.055 0.000 0.972 35 S CA 0.178 58.388 58.200 0.018 0.000 0.935 35 S CB -0.543 62.555 63.200 -0.169 0.000 0.769 35 S HN 0.364 nan 8.310 nan 0.000 0.536 36 R N -0.360 120.013 120.500 -0.213 0.000 2.323 36 R HA 0.152 4.491 4.340 -0.001 0.000 0.198 36 R C 0.119 175.938 176.300 -0.800 0.000 0.988 36 R CA 0.739 56.493 56.100 -0.577 0.000 1.041 36 R CB -0.056 29.711 30.300 -0.889 0.000 0.926 36 R HN 0.581 nan 8.270 nan 0.000 0.476 37 F N -2.492 117.455 119.950 -0.006 0.000 2.784 37 F HA 0.375 4.901 4.527 -0.001 0.000 0.316 37 F C 0.984 176.735 175.800 -0.082 0.000 1.026 37 F CA 0.076 58.036 58.000 -0.066 0.000 1.188 37 F CB 0.836 39.769 39.000 -0.113 0.000 0.999 37 F HN -0.054 nan 8.300 nan 0.000 0.605 38 G N -0.073 108.876 108.800 0.247 0.000 2.663 38 G HA2 0.458 4.418 3.960 -0.001 0.000 0.299 38 G HA3 0.458 4.418 3.960 -0.001 0.000 0.299 38 G C -1.659 173.433 174.900 0.320 0.000 1.372 38 G CA -0.723 44.525 45.100 0.248 0.000 0.781 38 G HN -0.121 nan 8.290 nan 0.000 0.491 39 Q N 1.106 121.073 119.800 0.278 0.000 2.503 39 Q HA 0.332 4.671 4.340 -0.001 0.000 0.227 39 Q C -0.142 175.968 176.000 0.183 0.000 1.109 39 Q CA -0.447 55.464 55.803 0.180 0.000 0.922 39 Q CB 0.762 29.573 28.738 0.122 0.000 1.249 39 Q HN 0.511 nan 8.270 nan 0.000 0.530 40 I N 2.631 123.245 120.570 0.073 0.000 2.752 40 I HA -0.180 3.990 4.170 -0.001 0.000 0.289 40 I C 1.477 177.588 176.117 -0.010 0.000 1.197 40 I CA 0.050 61.279 61.300 -0.120 0.000 1.432 40 I CB 0.303 38.148 38.000 -0.258 0.000 1.359 40 I HN 0.507 nan 8.210 nan 0.000 0.571 41 L N 3.638 124.842 121.223 -0.033 0.000 2.023 41 L HA 0.060 4.400 4.340 -0.001 0.000 0.205 41 L C 0.572 177.446 176.870 0.006 0.000 1.073 41 L CA 1.305 56.148 54.840 0.004 0.000 0.745 41 L CB -0.170 41.884 42.059 -0.009 0.000 0.900 41 L HN 0.704 nan 8.230 nan 0.000 0.435 42 D N -1.610 118.775 120.400 -0.025 0.000 2.706 42 D HA 0.348 4.987 4.640 -0.001 0.000 0.225 42 D C -1.365 174.920 176.300 -0.025 0.000 1.241 42 D CA -0.450 53.546 54.000 -0.007 0.000 0.784 42 D CB 1.769 42.563 40.800 -0.009 0.000 1.521 42 D HN 0.009 nan 8.370 nan 0.000 0.461 43 I N 2.447 123.021 120.570 0.006 0.000 2.595 43 I HA 0.250 4.420 4.170 -0.001 0.000 0.275 43 I C -0.195 175.945 176.117 0.037 0.000 1.092 43 I CA -0.791 60.511 61.300 0.004 0.000 1.145 43 I CB 1.097 39.102 38.000 0.008 0.000 1.276 43 I HN 0.116 nan 8.210 nan 0.000 0.497 44 L N 5.872 127.133 121.223 0.064 0.000 2.477 44 L HA 0.387 4.727 4.340 -0.001 0.000 0.272 44 L C -0.028 176.910 176.870 0.113 0.000 1.157 44 L CA 0.364 55.255 54.840 0.085 0.000 0.889 44 L CB 1.037 43.149 42.059 0.089 0.000 1.158 44 L HN 0.312 nan 8.230 nan 0.000 0.473 45 V N 2.620 122.579 119.914 0.076 0.000 2.888 45 V HA 0.705 4.824 4.120 -0.001 0.000 0.309 45 V C -0.248 175.877 176.094 0.051 0.000 1.114 45 V CA -0.743 61.595 62.300 0.063 0.000 0.940 45 V CB 2.160 34.006 31.823 0.038 0.000 1.021 45 V HN 0.869 nan 8.190 nan 0.000 0.426 46 S N 2.882 118.612 115.700 0.049 0.000 2.579 46 S HA 0.659 5.129 4.470 -0.001 0.000 0.272 46 S C -0.419 174.195 174.600 0.024 0.000 1.141 46 S CA -1.000 57.220 58.200 0.033 0.000 0.843 46 S CB 2.406 65.629 63.200 0.038 0.000 1.122 46 S HN 0.615 nan 8.310 nan 0.000 0.468 47 R N 1.222 121.729 120.500 0.012 0.000 2.480 47 R HA 0.263 4.602 4.340 -0.001 0.000 0.277 47 R C 0.306 176.612 176.300 0.009 0.000 1.008 47 R CA 0.097 56.199 56.100 0.004 0.000 1.090 47 R CB 0.228 30.522 30.300 -0.010 0.000 1.234 47 R HN 0.793 nan 8.270 nan 0.000 0.549 48 S N 0.017 115.729 115.700 0.020 0.000 2.549 48 S HA -0.021 4.449 4.470 -0.001 0.000 0.283 48 S C 1.329 175.944 174.600 0.025 0.000 1.320 48 S CA -0.654 57.559 58.200 0.021 0.000 1.058 48 S CB 1.092 64.308 63.200 0.027 0.000 0.882 48 S HN 0.310 nan 8.310 nan 0.000 0.498 49 L N 1.490 122.724 121.223 0.019 0.000 2.198 49 L HA -0.228 4.111 4.340 -0.001 0.000 0.218 49 L C 2.149 179.036 176.870 0.028 0.000 1.084 49 L CA 2.138 56.990 54.840 0.020 0.000 0.779 49 L CB -0.501 41.568 42.059 0.017 0.000 0.890 49 L HN 0.839 nan 8.230 nan 0.000 0.439 50 K N -1.926 118.497 120.400 0.037 0.000 2.099 50 K HA 0.124 4.444 4.320 -0.001 0.000 0.203 50 K C 1.492 178.133 176.600 0.068 0.000 1.047 50 K CA 0.990 57.307 56.287 0.049 0.000 0.963 50 K CB 0.074 32.604 32.500 0.050 0.000 0.759 50 K HN 0.181 nan 8.250 nan 0.000 0.451 51 M N 1.830 121.472 119.600 0.071 0.000 2.419 51 M HA 0.130 4.610 4.480 -0.001 0.000 0.252 51 M C -0.383 175.950 176.300 0.054 0.000 1.143 51 M CA 0.056 55.411 55.300 0.092 0.000 0.985 51 M CB -0.169 32.503 32.600 0.119 0.000 1.489 51 M HN 0.025 nan 8.290 nan 0.000 0.484 52 R N -0.712 119.808 120.500 0.034 0.000 2.615 52 R HA 0.510 4.849 4.340 -0.001 0.000 0.270 52 R C 1.036 177.333 176.300 -0.005 0.000 1.081 52 R CA 0.563 56.669 56.100 0.010 0.000 1.154 52 R CB -0.120 30.182 30.300 0.004 0.000 1.063 52 R HN 0.267 nan 8.270 nan 0.000 0.519 53 G N -0.012 108.774 108.800 -0.023 0.000 2.175 53 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 53 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 53 G C -0.238 174.617 174.900 -0.076 0.000 0.979 53 G CA 0.918 45.996 45.100 -0.037 0.000 0.663 53 G HN 0.908 nan 8.290 nan 0.000 0.533 54 Q N -1.499 118.241 119.800 -0.100 0.000 2.416 54 Q HA 0.818 5.158 4.340 -0.001 0.000 0.281 54 Q C -0.829 175.041 176.000 -0.218 0.000 1.067 54 Q CA -0.616 55.044 55.803 -0.238 0.000 0.809 54 Q CB 2.180 30.759 28.738 -0.265 0.000 1.418 54 Q HN 1.493 nan 8.270 nan 0.000 0.411 55 A N 1.518 124.123 122.820 -0.358 0.000 2.547 55 A HA 0.738 5.057 4.320 -0.001 0.000 0.297 55 A C -1.911 175.457 177.584 -0.360 0.000 1.056 55 A CA -0.667 51.225 52.037 -0.242 0.000 0.688 55 A CB 1.306 20.241 19.000 -0.108 0.000 1.282 55 A HN 0.599 nan 8.150 nan 0.000 0.400 56 F N 1.199 121.126 119.950 -0.037 0.000 2.436 56 F HA 0.527 5.053 4.527 -0.001 0.000 0.340 56 F C 0.116 175.851 175.800 -0.107 0.000 1.113 56 F CA -0.485 57.499 58.000 -0.027 0.000 1.022 56 F CB 2.297 41.318 39.000 0.035 0.000 1.128 56 F HN 0.294 nan 8.300 nan 0.000 0.466 57 V N 5.526 125.456 119.914 0.026 0.000 2.313 57 V HA 0.344 4.464 4.120 -0.001 0.000 0.278 57 V C -0.028 175.959 176.094 -0.177 0.000 1.017 57 V CA -0.737 61.444 62.300 -0.197 0.000 0.823 57 V CB 0.785 32.340 31.823 -0.447 0.000 1.010 57 V HN 0.515 nan 8.190 nan 0.000 0.443 58 I N 5.275 125.739 120.570 -0.176 0.000 2.312 58 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 58 I C -0.323 175.685 176.117 -0.182 0.000 1.031 58 I CA 0.150 61.398 61.300 -0.086 0.000 1.293 58 I CB 0.397 38.370 38.000 -0.046 0.000 1.403 58 I HN 0.346 nan 8.210 nan 0.000 0.484 59 F N 5.134 125.160 119.950 0.126 0.000 2.440 59 F HA 0.351 4.878 4.527 0.000 0.000 0.328 59 F C 1.456 177.356 175.800 0.166 0.000 1.070 59 F CA -0.583 57.503 58.000 0.142 0.000 1.011 59 F CB 1.389 40.484 39.000 0.158 0.000 1.226 59 F HN 0.413 nan 8.300 nan 0.000 0.491 60 K N 0.243 120.869 120.400 0.376 0.000 2.103 60 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 60 K C -0.261 176.519 176.600 0.300 0.000 1.052 60 K CA 1.111 57.542 56.287 0.241 0.000 0.945 60 K CB 0.242 32.847 32.500 0.175 0.000 0.722 60 K HN 0.520 nan 8.250 nan 0.000 0.443 61 E N 0.651 121.026 120.200 0.291 0.000 2.212 61 E HA 0.081 4.431 4.350 -0.001 0.000 0.268 61 E C 0.808 177.458 176.600 0.084 0.000 0.902 61 E CA -0.285 56.216 56.400 0.168 0.000 0.779 61 E CB 2.261 32.002 29.700 0.069 0.000 1.172 61 E HN -0.172 nan 8.360 nan 0.000 0.409 62 V N 1.616 121.469 119.914 -0.103 0.000 2.453 62 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 62 V C 2.320 178.343 176.094 -0.118 0.000 1.048 62 V CA 2.169 64.338 62.300 -0.218 0.000 1.049 62 V CB -0.731 30.861 31.823 -0.385 0.000 0.672 62 V HN 0.704 nan 8.190 nan 0.000 0.457 63 S N 1.807 117.450 115.700 -0.094 0.000 2.370 63 S HA -0.248 4.221 4.470 -0.001 0.000 0.226 63 S C 2.127 176.658 174.600 -0.115 0.000 1.033 63 S CA 1.786 59.940 58.200 -0.077 0.000 1.011 63 S CB -0.872 62.298 63.200 -0.050 0.000 0.852 63 S HN 0.742 nan 8.310 nan 0.000 0.457 64 S N 2.557 118.155 115.700 -0.170 0.000 2.402 64 S HA 0.202 4.672 4.470 -0.001 0.000 0.229 64 S C 2.040 176.262 174.600 -0.630 0.000 1.021 64 S CA 0.635 58.637 58.200 -0.330 0.000 0.974 64 S CB -0.789 62.210 63.200 -0.336 0.000 0.800 64 S HN 0.765 nan 8.310 nan 0.000 0.484 65 A N 1.952 124.463 122.820 -0.516 0.000 1.897 65 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 65 A C 2.414 179.938 177.584 -0.100 0.000 1.181 65 A CA 1.842 53.693 52.037 -0.310 0.000 0.620 65 A CB -1.603 17.472 19.000 0.126 0.000 0.821 65 A HN 0.535 nan 8.150 nan 0.000 0.443 66 T N 0.661 115.216 114.554 0.002 0.000 2.684 66 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 66 T C 1.990 176.640 174.700 -0.085 0.000 1.036 66 T CA 1.386 63.528 62.100 0.070 0.000 1.148 66 T CB -0.485 68.425 68.868 0.070 0.000 0.863 66 T HN 0.560 nan 8.240 nan 0.000 0.436 67 N N 1.265 119.880 118.700 -0.142 0.000 2.094 67 N HA -0.136 4.603 4.740 -0.001 0.000 0.191 67 N C 1.978 177.254 175.510 -0.389 0.000 1.023 67 N CA 1.645 54.596 53.050 -0.165 0.000 0.857 67 N CB -0.239 38.200 38.487 -0.080 0.000 1.013 67 N HN 0.442 nan 8.380 nan 0.000 0.426 68 A N 0.872 123.352 122.820 -0.567 0.000 1.970 68 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 68 A C 2.329 179.615 177.584 -0.497 0.000 1.170 68 A CA 0.495 51.973 52.037 -0.933 0.000 0.645 68 A CB -0.465 18.244 19.000 -0.485 0.000 0.816 68 A HN 0.366 nan 8.150 nan 0.000 0.447 69 L N -0.622 120.417 121.223 -0.306 0.000 2.005 69 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 69 L C 2.111 178.853 176.870 -0.213 0.000 1.072 69 L CA 1.360 56.041 54.840 -0.264 0.000 0.744 69 L CB -0.190 41.627 42.059 -0.404 0.000 0.895 69 L HN 0.238 nan 8.230 nan 0.000 0.433 70 R N -0.623 119.772 120.500 -0.174 0.000 2.346 70 R HA 0.011 4.351 4.340 -0.001 0.000 0.208 70 R C 1.317 177.554 176.300 -0.104 0.000 1.052 70 R CA 0.689 56.724 56.100 -0.108 0.000 1.116 70 R CB -0.123 30.140 30.300 -0.062 0.000 1.003 70 R HN 0.461 nan 8.270 nan 0.000 0.482 71 S N -0.872 114.732 115.700 -0.161 0.000 2.731 71 S HA 0.148 4.617 4.470 -0.001 0.000 0.244 71 S C 1.173 175.721 174.600 -0.088 0.000 1.084 71 S CA 0.021 58.145 58.200 -0.126 0.000 0.877 71 S CB 0.451 63.544 63.200 -0.177 0.000 0.798 71 S HN 0.156 nan 8.310 nan 0.000 0.496 72 M N 1.553 121.077 119.600 -0.126 0.000 2.589 72 M HA 0.293 4.772 4.480 -0.001 0.000 0.344 72 M C -0.289 176.047 176.300 0.059 0.000 1.168 72 M CA -0.033 55.212 55.300 -0.091 0.000 0.956 72 M CB 0.724 33.109 32.600 -0.357 0.000 1.370 72 M HN 0.071 nan 8.290 nan 0.000 0.518 73 Q N 0.978 120.803 119.800 0.042 0.000 2.300 73 Q HA 0.159 4.499 4.340 -0.001 0.000 0.280 73 Q C 1.075 177.138 176.000 0.104 0.000 1.033 73 Q CA 1.290 57.128 55.803 0.059 0.000 0.903 73 Q CB 0.930 29.678 28.738 0.016 0.000 1.195 73 Q HN 0.755 nan 8.270 nan 0.000 0.386 74 G N 3.596 112.462 108.800 0.109 0.000 2.136 74 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.242 74 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.242 74 G C -0.180 174.796 174.900 0.127 0.000 0.989 74 G CA -0.108 45.050 45.100 0.096 0.000 0.682 74 G HN 0.557 nan 8.290 nan 0.000 0.522 75 F N 2.301 122.270 119.950 0.032 0.000 2.506 75 F HA 0.501 5.027 4.527 -0.001 0.000 0.371 75 F C -1.605 174.247 175.800 0.088 0.000 1.078 75 F CA -2.057 55.967 58.000 0.040 0.000 1.195 75 F CB 1.000 40.008 39.000 0.013 0.000 1.099 75 F HN -0.062 nan 8.300 nan 0.000 0.548 76 P HA 0.078 nan 4.420 nan 0.000 0.271 76 P C -1.285 176.090 177.300 0.124 0.000 1.233 76 P CA 0.354 63.407 63.100 -0.078 0.000 0.764 76 P CB 0.210 31.789 31.700 -0.202 0.000 0.825 77 F N 5.322 125.306 119.950 0.057 0.000 2.839 77 F HA 0.305 4.831 4.527 -0.001 0.000 0.344 77 F C -1.139 174.743 175.800 0.137 0.000 1.242 77 F CA -0.799 57.258 58.000 0.095 0.000 1.091 77 F CB 0.531 39.665 39.000 0.222 0.000 1.374 77 F HN 0.222 nan 8.300 nan 0.000 0.553 78 Y N 5.030 125.080 120.300 -0.417 0.000 3.001 78 Y HA -0.213 4.337 4.550 0.000 0.000 0.187 78 Y C 0.879 176.678 175.900 -0.170 0.000 1.462 78 Y CA 1.256 59.140 58.100 -0.360 0.000 0.936 78 Y CB -1.609 36.531 38.460 -0.534 0.000 1.337 78 Y HN 0.745 nan 8.280 nan 0.000 0.428 79 D N -0.414 119.999 120.400 0.021 0.000 2.811 79 D HA -0.233 4.406 4.640 -0.001 0.000 0.231 79 D C -0.117 176.197 176.300 0.024 0.000 1.157 79 D CA 1.745 55.755 54.000 0.017 0.000 0.716 79 D CB -0.279 40.531 40.800 0.016 0.000 1.077 79 D HN 0.604 nan 8.370 nan 0.000 0.428 80 K N -0.412 120.017 120.400 0.048 0.000 2.543 80 K HA 0.305 4.625 4.320 -0.001 0.000 0.255 80 K C -2.776 173.885 176.600 0.102 0.000 0.934 80 K CA -1.584 54.740 56.287 0.061 0.000 0.810 80 K CB 3.004 35.539 32.500 0.057 0.000 1.315 80 K HN -0.193 nan 8.250 nan 0.000 0.433 81 P HA 0.074 nan 4.420 nan 0.000 0.267 81 P C -0.551 176.827 177.300 0.129 0.000 1.205 81 P CA 0.130 63.285 63.100 0.092 0.000 0.765 81 P CB 0.591 32.322 31.700 0.053 0.000 0.828 82 M N 3.991 123.703 119.600 0.187 0.000 2.277 82 M HA 0.262 4.742 4.480 -0.001 0.000 0.350 82 M C 0.632 176.990 176.300 0.098 0.000 1.180 82 M CA -0.187 55.219 55.300 0.176 0.000 1.103 82 M CB 0.986 33.742 32.600 0.259 0.000 1.577 82 M HN 0.095 nan 8.290 nan 0.000 0.459 83 R N 4.683 125.200 120.500 0.027 0.000 2.467 83 R HA 0.500 4.839 4.340 -0.001 0.000 0.299 83 R C -1.212 175.056 176.300 -0.053 0.000 1.120 83 R CA -0.370 55.727 56.100 -0.004 0.000 0.940 83 R CB 0.252 30.547 30.300 -0.007 0.000 1.161 83 R HN 0.700 nan 8.270 nan 0.000 0.506 84 I N 3.121 123.668 120.570 -0.038 0.000 2.428 84 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 84 I C 0.482 176.555 176.117 -0.072 0.000 1.019 84 I CA -0.264 60.990 61.300 -0.078 0.000 1.351 84 I CB 0.931 38.877 38.000 -0.091 0.000 1.412 84 I HN 0.431 nan 8.210 nan 0.000 0.513 85 Q N 4.252 124.024 119.800 -0.048 0.000 2.426 85 Q HA 0.416 4.756 4.340 -0.001 0.000 0.278 85 Q C -1.708 174.305 176.000 0.023 0.000 1.007 85 Q CA -1.051 54.722 55.803 -0.050 0.000 0.850 85 Q CB 1.028 29.808 28.738 0.070 0.000 1.427 85 Q HN 0.403 nan 8.270 nan 0.000 0.391 86 Y N 0.997 121.359 120.300 0.104 0.000 2.683 86 Y HA 0.316 4.866 4.550 -0.001 0.000 0.340 86 Y C 0.923 176.913 175.900 0.150 0.000 1.245 86 Y CA 0.668 58.837 58.100 0.114 0.000 1.485 86 Y CB 0.436 38.937 38.460 0.068 0.000 1.328 86 Y HN 0.749 nan 8.280 nan 0.000 0.603 87 A N 3.062 126.101 122.820 0.364 0.000 2.351 87 A HA 0.266 4.586 4.320 -0.001 0.000 0.257 87 A C 0.875 178.557 177.584 0.164 0.000 1.087 87 A CA -0.591 51.616 52.037 0.284 0.000 0.798 87 A CB 0.475 19.645 19.000 0.284 0.000 1.033 87 A HN 0.944 nan 8.150 nan 0.000 0.488 88 K N -0.067 120.388 120.400 0.091 0.000 2.099 88 K HA 0.070 4.389 4.320 -0.001 0.000 0.203 88 K C -0.023 176.587 176.600 0.018 0.000 1.047 88 K CA 1.327 57.640 56.287 0.044 0.000 0.963 88 K CB 0.090 32.602 32.500 0.020 0.000 0.759 88 K HN 0.680 nan 8.250 nan 0.000 0.451 89 T N 1.594 116.145 114.554 -0.005 0.000 2.797 89 T HA 0.255 4.604 4.350 -0.001 0.000 0.279 89 T C -0.739 173.932 174.700 -0.047 0.000 0.991 89 T CA -0.913 61.170 62.100 -0.027 0.000 0.979 89 T CB 1.682 70.523 68.868 -0.045 0.000 0.943 89 T HN -0.037 nan 8.240 nan 0.000 0.444 90 D N 1.338 121.725 120.400 -0.022 0.000 2.369 90 D HA 0.295 4.935 4.640 -0.001 0.000 0.241 90 D C 0.371 176.620 176.300 -0.084 0.000 1.271 90 D CA 0.108 54.094 54.000 -0.023 0.000 0.942 90 D CB 0.430 41.242 40.800 0.019 0.000 1.129 90 D HN 0.354 nan 8.370 nan 0.000 0.476 91 S N 0.223 115.868 115.700 -0.091 0.000 2.592 91 S HA 0.019 4.489 4.470 -0.001 0.000 0.271 91 S C 0.715 175.265 174.600 -0.083 0.000 1.326 91 S CA -0.661 57.472 58.200 -0.111 0.000 1.024 91 S CB 0.826 63.964 63.200 -0.103 0.000 0.921 91 S HN 0.354 nan 8.310 nan 0.000 0.527 92 D N 1.149 121.503 120.400 -0.077 0.000 2.265 92 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 92 D C 1.548 177.816 176.300 -0.053 0.000 0.977 92 D CA 1.052 55.018 54.000 -0.057 0.000 0.871 92 D CB -0.086 40.685 40.800 -0.049 0.000 0.925 92 D HN 0.508 nan 8.370 nan 0.000 0.485 93 I N 0.279 120.813 120.570 -0.060 0.000 2.439 93 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 93 I C 2.138 178.209 176.117 -0.075 0.000 1.139 93 I CA 0.772 62.036 61.300 -0.059 0.000 1.438 93 I CB -0.115 37.849 38.000 -0.059 0.000 1.085 93 I HN -0.031 nan 8.210 nan 0.000 0.427 94 I N 0.469 120.982 120.570 -0.094 0.000 3.265 94 I HA 0.163 4.333 4.170 -0.001 0.000 0.282 94 I C 1.602 177.680 176.117 -0.066 0.000 1.207 94 I CA 0.024 61.252 61.300 -0.121 0.000 1.449 94 I CB -0.229 37.651 38.000 -0.201 0.000 1.121 94 I HN -0.018 nan 8.210 nan 0.000 0.442 95 A N 3.960 126.750 122.820 -0.049 0.000 3.048 95 A HA 0.313 4.633 4.320 -0.001 0.000 0.264 95 A C 0.366 177.934 177.584 -0.026 0.000 1.796 95 A CA 0.060 52.078 52.037 -0.031 0.000 1.445 95 A CB -1.007 17.973 19.000 -0.033 0.000 1.074 95 A HN 0.520 nan 8.150 nan 0.000 0.621 96 K N 0.000 120.387 120.400 -0.022 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 96 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 96 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543