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 1s98_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITLSDSAAA RVNTFLANRG KGFGLRLGVR TSGCSGMAYV LEFVDEPTPE DATA SEQUENCE DIVFEDKGVK VVVDGKSMQF LDGTQLDFVK EGLNEGFKFT NPNVKDE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.535 174.600 -0.108 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 3 I N 3.684 124.146 120.570 -0.180 0.000 2.315 3 I HA 0.555 4.723 4.170 -0.002 0.000 0.291 3 I C 0.577 176.644 176.117 -0.083 0.000 1.006 3 I CA -0.353 60.849 61.300 -0.163 0.000 1.265 3 I CB 1.366 39.178 38.000 -0.313 0.000 1.387 3 I HN 0.812 nan 8.210 nan 0.000 0.475 4 T N 3.832 118.355 114.554 -0.052 0.000 2.883 4 T HA 0.727 5.076 4.350 -0.002 0.000 0.296 4 T C -0.786 173.895 174.700 -0.032 0.000 1.117 4 T CA -0.852 61.230 62.100 -0.031 0.000 1.006 4 T CB 2.047 70.900 68.868 -0.024 0.000 1.191 4 T HN 0.185 nan 8.240 nan 0.000 0.508 5 L N 2.381 123.592 121.223 -0.020 0.000 2.325 5 L HA 0.644 4.982 4.340 -0.002 0.000 0.278 5 L C 0.936 177.798 176.870 -0.014 0.000 1.023 5 L CA -0.462 54.367 54.840 -0.019 0.000 0.811 5 L CB 1.954 44.009 42.059 -0.007 0.000 1.249 5 L HN 1.043 nan 8.230 nan 0.000 0.431 6 S N -0.080 115.613 115.700 -0.012 0.000 2.600 6 S HA 0.125 4.594 4.470 -0.002 0.000 0.265 6 S C 0.625 175.223 174.600 -0.003 0.000 1.325 6 S CA -0.542 57.653 58.200 -0.009 0.000 1.002 6 S CB 0.638 63.834 63.200 -0.008 0.000 0.921 6 S HN 0.618 nan 8.310 nan 0.000 0.554 7 D N 1.541 121.937 120.400 -0.006 0.000 2.106 7 D HA -0.131 4.507 4.640 -0.002 0.000 0.191 7 D C 2.349 178.644 176.300 -0.009 0.000 0.997 7 D CA 2.122 56.116 54.000 -0.009 0.000 0.834 7 D CB -0.865 39.929 40.800 -0.010 0.000 0.956 7 D HN 0.752 nan 8.370 nan 0.000 0.448 8 S N 0.580 116.288 115.700 0.013 0.000 2.399 8 S HA -0.041 4.428 4.470 -0.002 0.000 0.231 8 S C 2.099 176.704 174.600 0.010 0.000 1.022 8 S CA 1.118 59.342 58.200 0.041 0.000 0.983 8 S CB -0.214 63.063 63.200 0.127 0.000 0.803 8 S HN 0.297 nan 8.310 nan 0.000 0.480 9 A N 2.243 125.085 122.820 0.037 0.000 1.874 9 A HA 0.453 4.772 4.320 -0.002 0.000 0.214 9 A C 2.554 180.146 177.584 0.013 0.000 1.189 9 A CA 1.368 53.449 52.037 0.073 0.000 0.615 9 A CB -1.505 17.576 19.000 0.136 0.000 0.830 9 A HN 0.749 nan 8.150 nan 0.000 0.443 10 A N 0.177 122.992 122.820 -0.008 0.000 1.892 10 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 10 A C 2.511 180.042 177.584 -0.088 0.000 1.188 10 A CA 2.528 54.543 52.037 -0.036 0.000 0.631 10 A CB -1.136 17.848 19.000 -0.027 0.000 0.822 10 A HN 1.132 nan 8.150 nan 0.000 0.447 11 A N -1.315 121.443 122.820 -0.103 0.000 1.933 11 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 11 A C 2.241 179.668 177.584 -0.260 0.000 1.175 11 A CA 1.762 53.714 52.037 -0.142 0.000 0.628 11 A CB -0.425 18.510 19.000 -0.109 0.000 0.814 11 A HN 0.342 nan 8.150 nan 0.000 0.444 12 R N -0.175 120.101 120.500 -0.373 0.000 2.073 12 R HA -0.033 4.305 4.340 -0.002 0.000 0.229 12 R C 2.052 177.849 176.300 -0.839 0.000 1.120 12 R CA 1.539 57.215 56.100 -0.706 0.000 0.967 12 R CB -1.204 28.489 30.300 -1.011 0.000 0.862 12 R HN 0.362 nan 8.270 nan 0.000 0.436 13 V N 1.845 121.534 119.914 -0.376 0.000 2.515 13 V HA -0.197 3.921 4.120 -0.002 0.000 0.250 13 V C 1.960 177.970 176.094 -0.140 0.000 1.058 13 V CA 1.615 63.827 62.300 -0.147 0.000 1.064 13 V CB -0.505 31.347 31.823 0.047 0.000 0.675 13 V HN 0.295 nan 8.190 nan 0.000 0.461 14 N N 0.284 118.884 118.700 -0.168 0.000 2.216 14 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 14 N C 2.160 177.596 175.510 -0.122 0.000 1.017 14 N CA 1.884 54.874 53.050 -0.099 0.000 0.861 14 N CB -0.349 38.087 38.487 -0.086 0.000 0.986 14 N HN 0.629 nan 8.380 nan 0.000 0.428 15 T N -0.942 113.474 114.554 -0.231 0.000 2.915 15 T HA -0.046 4.302 4.350 -0.002 0.000 0.269 15 T C 1.627 176.269 174.700 -0.098 0.000 1.071 15 T CA 0.742 62.727 62.100 -0.191 0.000 1.132 15 T CB -0.281 68.467 68.868 -0.199 0.000 0.878 15 T HN -0.028 nan 8.240 nan 0.000 0.479 16 F N 1.038 120.992 119.950 0.007 0.000 2.206 16 F HA 0.333 4.860 4.527 -0.001 0.000 0.298 16 F C 2.189 177.933 175.800 -0.093 0.000 1.090 16 F CA -0.140 57.858 58.000 -0.004 0.000 1.323 16 F CB -0.937 38.137 39.000 0.123 0.000 1.028 16 F HN 0.173 nan 8.300 nan 0.000 0.492 17 L N -0.479 120.808 121.223 0.107 0.000 2.072 17 L HA -0.113 4.225 4.340 -0.002 0.000 0.205 17 L C 2.674 179.529 176.870 -0.026 0.000 1.079 17 L CA 0.934 55.770 54.840 -0.006 0.000 0.752 17 L CB -0.931 41.148 42.059 0.033 0.000 0.906 17 L HN 0.136 nan 8.230 nan 0.000 0.436 18 A N 0.781 123.593 122.820 -0.014 0.000 1.837 18 A HA -0.286 4.032 4.320 -0.002 0.000 0.216 18 A C 1.896 179.472 177.584 -0.013 0.000 1.210 18 A CA 2.219 54.245 52.037 -0.017 0.000 0.632 18 A CB -1.134 17.853 19.000 -0.023 0.000 0.843 18 A HN 0.520 nan 8.150 nan 0.000 0.448 19 N N -0.388 118.314 118.700 0.004 0.000 2.396 19 N HA -0.229 4.509 4.740 -0.002 0.000 0.191 19 N C 1.710 177.213 175.510 -0.011 0.000 1.015 19 N CA 1.393 54.451 53.050 0.013 0.000 0.893 19 N CB -0.200 38.320 38.487 0.055 0.000 0.956 19 N HN 0.711 nan 8.380 nan 0.000 0.445 20 R N 0.123 120.596 120.500 -0.045 0.000 2.335 20 R HA 0.120 4.458 4.340 -0.002 0.000 0.210 20 R C 1.405 177.658 176.300 -0.079 0.000 0.892 20 R CA 0.888 56.929 56.100 -0.097 0.000 1.048 20 R CB 0.378 30.540 30.300 -0.231 0.000 1.067 20 R HN 0.041 nan 8.270 nan 0.000 0.524 21 G N 1.697 110.464 108.800 -0.054 0.000 5.229 21 G HA2 -0.430 3.528 3.960 -0.002 0.000 0.250 21 G HA3 -0.430 3.528 3.960 -0.002 0.000 0.250 21 G C -0.102 174.777 174.900 -0.035 0.000 1.380 21 G CA 0.735 45.814 45.100 -0.036 0.000 0.933 21 G HN 0.479 nan 8.290 nan 0.000 0.731 22 K N 2.204 122.578 120.400 -0.042 0.000 2.144 22 K HA 0.635 4.953 4.320 -0.002 0.000 0.270 22 K C 0.427 177.013 176.600 -0.023 0.000 1.005 22 K CA 0.889 57.162 56.287 -0.023 0.000 0.932 22 K CB 0.955 33.445 32.500 -0.017 0.000 1.021 22 K HN 1.851 nan 8.250 nan 0.000 0.462 23 G N 1.950 110.768 108.800 0.031 0.000 2.339 23 G HA2 0.126 4.085 3.960 -0.002 0.000 0.302 23 G HA3 0.126 4.085 3.960 -0.002 0.000 0.302 23 G C -1.114 173.899 174.900 0.188 0.000 1.425 23 G CA -0.510 44.639 45.100 0.081 0.000 0.899 23 G HN 0.472 nan 8.290 nan 0.000 0.619 24 F N 0.367 120.340 119.950 0.039 0.000 2.479 24 F HA 0.640 5.167 4.527 -0.001 0.000 0.280 24 F C 1.391 177.233 175.800 0.070 0.000 0.982 24 F CA 2.085 60.112 58.000 0.045 0.000 1.276 24 F CB 0.820 39.846 39.000 0.043 0.000 1.137 24 F HN 1.272 nan 8.300 nan 0.000 0.660 25 G N 0.048 108.980 108.800 0.219 0.000 2.393 25 G HA2 0.284 4.242 3.960 -0.002 0.000 0.264 25 G HA3 0.284 4.242 3.960 -0.002 0.000 0.264 25 G C -1.914 173.124 174.900 0.231 0.000 1.221 25 G CA -0.786 44.397 45.100 0.138 0.000 0.912 25 G HN 0.122 nan 8.290 nan 0.000 0.483 26 L N 0.843 122.150 121.223 0.140 0.000 2.325 26 L HA 0.594 4.933 4.340 -0.002 0.000 0.279 26 L C 0.750 177.674 176.870 0.090 0.000 1.054 26 L CA -0.740 54.140 54.840 0.066 0.000 0.804 26 L CB 1.670 43.723 42.059 -0.010 0.000 1.200 26 L HN 0.504 nan 8.230 nan 0.000 0.436 27 R N 2.956 123.493 120.500 0.062 0.000 2.265 27 R HA 0.413 4.752 4.340 -0.002 0.000 0.314 27 R C -0.975 175.364 176.300 0.065 0.000 1.053 27 R CA -0.428 55.717 56.100 0.075 0.000 0.931 27 R CB 0.705 31.041 30.300 0.060 0.000 1.024 27 R HN 0.558 nan 8.270 nan 0.000 0.457 28 L N 3.963 125.250 121.223 0.107 0.000 2.307 28 L HA 0.620 4.959 4.340 -0.002 0.000 0.282 28 L C 0.018 176.963 176.870 0.126 0.000 1.051 28 L CA -0.211 54.717 54.840 0.148 0.000 0.804 28 L CB 1.672 43.833 42.059 0.169 0.000 1.197 28 L HN 0.903 nan 8.230 nan 0.000 0.431 29 G N 2.672 111.542 108.800 0.116 0.000 2.684 29 G HA2 0.536 4.494 3.960 -0.002 0.000 0.290 29 G HA3 0.536 4.494 3.960 -0.002 0.000 0.290 29 G C -2.130 172.753 174.900 -0.028 0.000 1.425 29 G CA -0.384 44.737 45.100 0.035 0.000 0.822 29 G HN 0.422 nan 8.290 nan 0.000 0.482 30 V N 0.436 120.252 119.914 -0.163 0.000 2.686 30 V HA 0.896 5.014 4.120 -0.002 0.000 0.306 30 V C -0.427 175.482 176.094 -0.307 0.000 1.065 30 V CA -0.825 61.276 62.300 -0.332 0.000 0.894 30 V CB 1.661 33.101 31.823 -0.637 0.000 1.004 30 V HN 1.183 nan 8.190 nan 0.000 0.424 31 R N 2.729 123.075 120.500 -0.257 0.000 2.912 31 R HA 0.789 5.128 4.340 -0.002 0.000 0.262 31 R C -0.340 175.852 176.300 -0.180 0.000 1.057 31 R CA -0.237 55.749 56.100 -0.190 0.000 0.981 31 R CB 1.448 31.673 30.300 -0.125 0.000 1.201 31 R HN 0.675 nan 8.270 nan 0.000 0.484 32 T N -1.119 113.355 114.554 -0.132 0.000 2.900 32 T HA 0.218 4.567 4.350 -0.002 0.000 0.307 32 T C 0.112 174.762 174.700 -0.085 0.000 1.065 32 T CA -0.558 61.480 62.100 -0.103 0.000 1.105 32 T CB 1.069 69.892 68.868 -0.075 0.000 0.979 32 T HN 0.536 nan 8.240 nan 0.000 0.544 33 S N 1.772 117.430 115.700 -0.071 0.000 2.571 33 S HA 0.598 5.066 4.470 -0.002 0.000 0.238 33 S C 0.361 174.937 174.600 -0.039 0.000 1.153 33 S CA 0.330 58.497 58.200 -0.054 0.000 1.141 33 S CB -0.384 62.781 63.200 -0.058 0.000 1.133 33 S HN 1.960 nan 8.310 nan 0.000 0.464 34 G N 2.493 111.274 108.800 -0.031 0.000 2.693 34 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.226 34 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.226 34 G C 1.119 176.005 174.900 -0.024 0.000 1.354 34 G CA 0.071 45.157 45.100 -0.023 0.000 0.873 34 G HN 1.884 nan 8.290 nan 0.000 0.562 35 C N -1.302 117.987 119.300 -0.018 0.000 2.563 35 C HA 0.593 5.051 4.460 -0.002 0.000 0.268 35 C C 2.341 177.321 174.990 -0.016 0.000 1.365 35 C CA 1.472 60.480 59.018 -0.017 0.000 1.754 35 C CB -0.975 26.758 27.740 -0.012 0.000 1.932 35 C HN 1.967 nan 8.230 nan 0.000 0.536 36 S N -0.455 115.235 115.700 -0.016 0.000 2.846 36 S HA 0.519 4.988 4.470 -0.002 0.000 0.249 36 S C 0.444 175.034 174.600 -0.017 0.000 1.028 36 S CA 0.359 58.551 58.200 -0.013 0.000 1.043 36 S CB -0.023 63.172 63.200 -0.008 0.000 0.990 36 S HN 0.911 nan 8.310 nan 0.000 0.564 37 G N 0.887 109.671 108.800 -0.027 0.000 2.537 37 G HA2 0.776 4.735 3.960 -0.002 0.000 0.308 37 G HA3 0.776 4.735 3.960 -0.002 0.000 0.308 37 G C -1.323 173.540 174.900 -0.061 0.000 1.237 37 G CA -0.987 44.091 45.100 -0.037 0.000 0.968 37 G HN 0.323 nan 8.290 nan 0.000 0.481 38 M N 0.235 119.783 119.600 -0.087 0.000 2.446 38 M HA 0.651 5.129 4.480 -0.002 0.000 0.294 38 M C -0.613 175.564 176.300 -0.204 0.000 1.158 38 M CA -0.414 54.796 55.300 -0.151 0.000 0.899 38 M CB 2.820 35.345 32.600 -0.126 0.000 1.687 38 M HN 0.737 nan 8.290 nan 0.000 0.455 39 A N 2.362 125.032 122.820 -0.249 0.000 2.374 39 A HA 0.728 5.046 4.320 -0.002 0.000 0.305 39 A C -1.737 175.656 177.584 -0.318 0.000 1.053 39 A CA -0.541 51.355 52.037 -0.236 0.000 0.726 39 A CB 0.663 19.589 19.000 -0.124 0.000 1.229 39 A HN 0.718 nan 8.150 nan 0.000 0.431 40 Y N 1.114 121.229 120.300 -0.310 0.000 2.712 40 Y HA 0.267 4.815 4.550 -0.003 0.000 0.333 40 Y C 0.641 176.351 175.900 -0.316 0.000 1.225 40 Y CA 0.719 58.530 58.100 -0.481 0.000 1.499 40 Y CB 0.499 38.232 38.460 -1.212 0.000 1.288 40 Y HN 0.379 nan 8.280 nan 0.000 0.575 41 V N 5.659 125.550 119.914 -0.039 0.000 2.435 41 V HA 0.384 4.503 4.120 -0.002 0.000 0.290 41 V C -0.413 175.722 176.094 0.068 0.000 1.030 41 V CA -1.020 61.278 62.300 -0.003 0.000 0.881 41 V CB 1.825 33.635 31.823 -0.022 0.000 0.983 41 V HN 0.574 nan 8.190 nan 0.000 0.445 42 L N 6.016 127.276 121.223 0.061 0.000 2.518 42 L HA 0.626 4.964 4.340 -0.002 0.000 0.262 42 L C -0.669 176.130 176.870 -0.118 0.000 0.982 42 L CA -0.030 54.837 54.840 0.044 0.000 0.873 42 L CB 1.471 43.638 42.059 0.180 0.000 1.198 42 L HN 1.048 nan 8.230 nan 0.000 0.427 43 E N 2.971 123.072 120.200 -0.165 0.000 2.449 43 E HA 0.452 4.800 4.350 -0.002 0.000 0.278 43 E C -1.574 174.851 176.600 -0.291 0.000 0.992 43 E CA -0.829 55.415 56.400 -0.260 0.000 0.807 43 E CB 1.580 31.222 29.700 -0.098 0.000 1.350 43 E HN 0.185 nan 8.360 nan 0.000 0.462 44 F N 0.619 120.567 119.950 -0.002 0.000 2.418 44 F HA 0.376 4.900 4.527 -0.004 0.000 0.341 44 F C 0.451 176.277 175.800 0.042 0.000 1.120 44 F CA -0.312 57.702 58.000 0.023 0.000 1.232 44 F CB 1.464 40.471 39.000 0.013 0.000 1.175 44 F HN 0.352 nan 8.300 nan 0.000 0.569 45 V N -0.965 119.115 119.914 0.277 0.000 2.876 45 V HA 0.507 4.625 4.120 -0.002 0.000 0.312 45 V C -0.585 175.629 176.094 0.199 0.000 1.085 45 V CA -0.847 61.567 62.300 0.190 0.000 0.945 45 V CB 2.039 33.961 31.823 0.165 0.000 1.017 45 V HN 0.602 nan 8.190 nan 0.000 0.428 46 D N 1.396 121.864 120.400 0.114 0.000 2.367 46 D HA 0.207 4.846 4.640 -0.002 0.000 0.207 46 D C 0.303 176.600 176.300 -0.005 0.000 1.034 46 D CA 0.900 54.953 54.000 0.087 0.000 0.861 46 D CB 0.595 41.420 40.800 0.042 0.000 0.943 46 D HN 0.972 nan 8.370 nan 0.000 0.515 47 E N -0.456 119.690 120.200 -0.091 0.000 2.380 47 E HA 0.373 4.722 4.350 -0.002 0.000 0.281 47 E C -2.853 173.587 176.600 -0.267 0.000 0.999 47 E CA -1.632 54.555 56.400 -0.355 0.000 0.800 47 E CB 1.324 30.864 29.700 -0.267 0.000 1.228 47 E HN -0.250 nan 8.360 nan 0.000 0.436 48 P HA 0.084 nan 4.420 nan 0.000 0.272 48 P C -0.529 176.694 177.300 -0.129 0.000 1.223 48 P CA -0.162 62.830 63.100 -0.179 0.000 0.784 48 P CB 0.996 32.590 31.700 -0.176 0.000 0.923 49 T N 2.285 116.805 114.554 -0.057 0.000 2.943 49 T HA 0.313 4.662 4.350 -0.002 0.000 0.284 49 T C -1.526 173.154 174.700 -0.035 0.000 1.015 49 T CA -1.552 60.523 62.100 -0.042 0.000 1.042 49 T CB 0.566 69.425 68.868 -0.016 0.000 1.055 49 T HN 0.244 nan 8.240 nan 0.000 0.500 50 P HA -0.008 nan 4.420 nan 0.000 0.229 50 P C 0.478 177.773 177.300 -0.009 0.000 1.150 50 P CA 0.850 63.938 63.100 -0.021 0.000 0.765 50 P CB 0.236 31.925 31.700 -0.019 0.000 0.783 51 E N -1.300 118.898 120.200 -0.003 0.000 2.460 51 E HA 0.039 4.387 4.350 -0.002 0.000 0.200 51 E C 0.302 176.915 176.600 0.021 0.000 1.011 51 E CA 0.240 56.644 56.400 0.008 0.000 0.912 51 E CB -0.089 29.615 29.700 0.007 0.000 0.953 51 E HN 0.317 nan 8.360 nan 0.000 0.494 52 D N -0.344 120.069 120.400 0.022 0.000 2.294 52 D HA 0.403 5.042 4.640 -0.002 0.000 0.250 52 D C 0.023 176.341 176.300 0.030 0.000 1.058 52 D CA -0.221 53.806 54.000 0.045 0.000 0.950 52 D CB 1.331 42.166 40.800 0.060 0.000 1.158 52 D HN 0.026 nan 8.370 nan 0.000 0.453 53 I N -0.004 120.591 120.570 0.041 0.000 2.530 53 I HA 0.465 4.634 4.170 -0.002 0.000 0.297 53 I C -0.032 176.029 176.117 -0.093 0.000 1.011 53 I CA -0.821 60.435 61.300 -0.074 0.000 1.107 53 I CB 1.738 39.670 38.000 -0.114 0.000 1.285 53 I HN 0.174 nan 8.210 nan 0.000 0.436 54 V N 5.497 125.303 119.914 -0.179 0.000 2.398 54 V HA 0.681 4.800 4.120 -0.002 0.000 0.286 54 V C -0.428 175.498 176.094 -0.279 0.000 1.026 54 V CA -0.505 61.757 62.300 -0.065 0.000 0.868 54 V CB 0.644 32.536 31.823 0.115 0.000 0.982 54 V HN 0.728 nan 8.190 nan 0.000 0.443 55 F N 2.184 122.167 119.950 0.054 0.000 2.497 55 F HA 0.655 5.180 4.527 -0.003 0.000 0.331 55 F C 0.380 176.182 175.800 0.003 0.000 1.060 55 F CA -0.658 57.361 58.000 0.031 0.000 0.989 55 F CB 1.635 40.657 39.000 0.037 0.000 1.245 55 F HN 0.400 nan 8.300 nan 0.000 0.486 56 E N 1.067 121.374 120.200 0.179 0.000 2.275 56 E HA 0.341 4.690 4.350 -0.002 0.000 0.270 56 E C -2.116 174.528 176.600 0.073 0.000 0.882 56 E CA -0.637 55.807 56.400 0.075 0.000 0.758 56 E CB 2.258 31.963 29.700 0.008 0.000 1.195 56 E HN 0.649 nan 8.360 nan 0.000 0.419 57 D N 1.898 122.324 120.400 0.044 0.000 2.753 57 D HA 0.216 4.855 4.640 -0.002 0.000 0.224 57 D C -1.076 175.229 176.300 0.007 0.000 1.213 57 D CA -0.414 53.602 54.000 0.028 0.000 0.833 57 D CB 1.074 41.891 40.800 0.028 0.000 1.607 57 D HN 0.407 nan 8.370 nan 0.000 0.463 58 K N 2.031 122.431 120.400 0.001 0.000 3.100 58 K HA -0.207 4.111 4.320 -0.002 0.000 0.261 58 K C 0.847 177.438 176.600 -0.015 0.000 0.920 58 K CA 0.864 57.146 56.287 -0.008 0.000 0.683 58 K CB -1.562 30.932 32.500 -0.010 0.000 1.349 58 K HN 0.882 nan 8.250 nan 0.000 0.473 59 G N -1.132 107.658 108.800 -0.017 0.000 2.184 59 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.264 59 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.264 59 G C 0.018 174.895 174.900 -0.039 0.000 0.975 59 G CA 0.183 45.266 45.100 -0.029 0.000 0.642 59 G HN 0.720 nan 8.290 nan 0.000 0.536 60 V N 0.069 119.966 119.914 -0.029 0.000 2.513 60 V HA 0.735 4.853 4.120 -0.002 0.000 0.299 60 V C 0.182 176.253 176.094 -0.040 0.000 1.035 60 V CA -1.175 61.103 62.300 -0.036 0.000 0.889 60 V CB 1.400 33.217 31.823 -0.010 0.000 0.988 60 V HN 0.213 nan 8.190 nan 0.000 0.440 61 K N 4.855 125.195 120.400 -0.100 0.000 2.297 61 K HA 0.452 4.771 4.320 -0.002 0.000 0.286 61 K C -0.654 175.941 176.600 -0.008 0.000 1.053 61 K CA -0.203 56.006 56.287 -0.130 0.000 0.940 61 K CB 1.646 33.881 32.500 -0.441 0.000 1.019 61 K HN 0.706 nan 8.250 nan 0.000 0.475 62 V N 3.829 123.794 119.914 0.086 0.000 2.350 62 V HA 0.299 4.417 4.120 -0.002 0.000 0.285 62 V C -0.653 175.578 176.094 0.228 0.000 1.014 62 V CA -0.696 61.692 62.300 0.145 0.000 0.831 62 V CB 1.469 33.365 31.823 0.121 0.000 1.000 62 V HN 0.408 nan 8.190 nan 0.000 0.433 63 V N 6.892 126.932 119.914 0.210 0.000 2.465 63 V HA 0.594 4.713 4.120 -0.002 0.000 0.279 63 V C -0.065 176.152 176.094 0.206 0.000 1.045 63 V CA -0.265 62.173 62.300 0.229 0.000 0.938 63 V CB 1.508 33.468 31.823 0.229 0.000 0.986 63 V HN 0.763 nan 8.190 nan 0.000 0.467 64 V N 3.812 123.866 119.914 0.233 0.000 2.623 64 V HA 0.314 4.432 4.120 -0.002 0.000 0.304 64 V C -0.208 175.988 176.094 0.169 0.000 1.054 64 V CA -0.796 61.633 62.300 0.215 0.000 0.882 64 V CB 1.947 33.956 31.823 0.309 0.000 1.002 64 V HN 0.937 nan 8.190 nan 0.000 0.424 65 D N 3.221 123.686 120.400 0.108 0.000 2.455 65 D HA 0.042 4.680 4.640 -0.002 0.000 0.241 65 D C 1.352 177.707 176.300 0.091 0.000 1.138 65 D CA 0.932 54.977 54.000 0.075 0.000 0.877 65 D CB 2.137 42.958 40.800 0.036 0.000 1.187 65 D HN 0.701 nan 8.370 nan 0.000 0.451 66 G N 3.918 112.765 108.800 0.079 0.000 2.440 66 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 66 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 66 G C 1.380 176.325 174.900 0.075 0.000 1.154 66 G CA 0.498 45.649 45.100 0.084 0.000 0.767 66 G HN 0.572 nan 8.290 nan 0.000 0.552 67 K N 0.499 120.929 120.400 0.050 0.000 2.504 67 K HA 0.113 4.432 4.320 -0.002 0.000 0.195 67 K C 1.594 178.218 176.600 0.040 0.000 1.036 67 K CA 0.604 56.914 56.287 0.039 0.000 0.984 67 K CB 0.256 32.766 32.500 0.016 0.000 0.788 67 K HN 0.194 nan 8.250 nan 0.000 0.488 68 S N 0.371 116.101 115.700 0.051 0.000 2.578 68 S HA 0.165 4.634 4.470 -0.002 0.000 0.231 68 S C 1.184 175.870 174.600 0.142 0.000 0.994 68 S CA -0.344 57.890 58.200 0.057 0.000 0.956 68 S CB 0.202 63.382 63.200 -0.033 0.000 0.870 68 S HN 0.232 nan 8.310 nan 0.000 0.494 69 M N 1.705 121.392 119.600 0.146 0.000 2.067 69 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 69 M C 2.153 178.535 176.300 0.138 0.000 1.069 69 M CA 1.656 57.054 55.300 0.164 0.000 1.117 69 M CB -0.190 32.532 32.600 0.204 0.000 1.334 69 M HN 0.274 nan 8.290 nan 0.000 0.407 70 Q N -0.772 119.109 119.800 0.136 0.000 2.084 70 Q HA -0.228 4.110 4.340 -0.002 0.000 0.202 70 Q C 2.015 178.091 176.000 0.128 0.000 0.978 70 Q CA 1.981 57.849 55.803 0.109 0.000 0.844 70 Q CB -0.709 28.083 28.738 0.090 0.000 0.898 70 Q HN 0.570 nan 8.270 nan 0.000 0.426 71 F N 1.479 121.441 119.950 0.020 0.000 2.091 71 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 71 F C 1.906 177.725 175.800 0.031 0.000 1.103 71 F CA 1.384 59.394 58.000 0.015 0.000 1.228 71 F CB 0.012 39.014 39.000 0.003 0.000 0.984 71 F HN -0.043 nan 8.300 nan 0.000 0.477 72 L N -0.516 120.928 121.223 0.369 0.000 2.509 72 L HA -0.001 4.338 4.340 -0.002 0.000 0.222 72 L C 0.206 177.133 176.870 0.094 0.000 1.123 72 L CA -0.143 54.876 54.840 0.298 0.000 0.856 72 L CB -0.621 41.595 42.059 0.261 0.000 0.985 72 L HN 0.005 nan 8.230 nan 0.000 0.456 73 D N 0.371 120.787 120.400 0.027 0.000 2.525 73 D HA 0.160 4.798 4.640 -0.002 0.000 0.235 73 D C 1.265 177.546 176.300 -0.032 0.000 1.137 73 D CA 1.542 55.516 54.000 -0.044 0.000 0.868 73 D CB 0.856 41.640 40.800 -0.028 0.000 1.180 73 D HN 0.275 nan 8.370 nan 0.000 0.465 74 G N 2.153 110.926 108.800 -0.045 0.000 2.225 74 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.254 74 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.254 74 G C 0.487 175.384 174.900 -0.005 0.000 0.988 74 G CA 0.651 45.735 45.100 -0.026 0.000 0.625 74 G HN 0.932 nan 8.290 nan 0.000 0.527 75 T N -1.502 113.063 114.554 0.018 0.000 2.907 75 T HA 0.581 4.930 4.350 -0.002 0.000 0.298 75 T C -0.093 174.604 174.700 -0.005 0.000 1.017 75 T CA 0.248 62.374 62.100 0.043 0.000 1.118 75 T CB 2.234 71.178 68.868 0.126 0.000 0.948 75 T HN 0.513 nan 8.240 nan 0.000 0.531 76 Q N 1.763 121.550 119.800 -0.022 0.000 2.322 76 Q HA 0.483 4.822 4.340 -0.002 0.000 0.265 76 Q C -1.225 174.698 176.000 -0.128 0.000 0.985 76 Q CA -1.081 54.689 55.803 -0.056 0.000 0.849 76 Q CB 1.329 30.042 28.738 -0.041 0.000 1.274 76 Q HN 0.740 nan 8.270 nan 0.000 0.449 77 L N 4.275 125.392 121.223 -0.177 0.000 2.369 77 L HA 0.301 4.640 4.340 -0.002 0.000 0.279 77 L C -0.798 175.994 176.870 -0.130 0.000 1.108 77 L CA 0.556 55.218 54.840 -0.297 0.000 0.852 77 L CB 0.728 42.628 42.059 -0.266 0.000 1.169 77 L HN 0.629 nan 8.230 nan 0.000 0.452 78 D N 3.697 124.020 120.400 -0.129 0.000 2.340 78 D HA 0.429 5.067 4.640 -0.002 0.000 0.243 78 D C -1.593 174.707 176.300 0.000 0.000 0.988 78 D CA -0.213 53.761 54.000 -0.043 0.000 0.959 78 D CB 1.361 42.124 40.800 -0.063 0.000 1.226 78 D HN 0.318 nan 8.370 nan 0.000 0.509 79 F N 1.919 121.731 119.950 -0.229 0.000 2.557 79 F HA 0.479 5.004 4.527 -0.003 0.000 0.316 79 F C -1.524 174.117 175.800 -0.265 0.000 1.141 79 F CA -0.735 57.015 58.000 -0.417 0.000 0.922 79 F CB 1.481 40.105 39.000 -0.627 0.000 1.194 79 F HN 0.088 nan 8.300 nan 0.000 0.443 80 V N 7.375 126.700 119.914 -0.981 0.000 2.364 80 V HA 0.373 4.492 4.120 -0.002 0.000 0.272 80 V C 0.783 176.195 176.094 -1.136 0.000 1.036 80 V CA 0.307 62.169 62.300 -0.730 0.000 0.880 80 V CB 0.665 32.235 31.823 -0.422 0.000 0.991 80 V HN 0.953 nan 8.190 nan 0.000 0.460 81 K N 3.150 123.154 120.400 -0.660 0.000 2.243 81 K HA 0.453 4.772 4.320 -0.002 0.000 0.201 81 K C 0.760 177.233 176.600 -0.212 0.000 1.051 81 K CA 1.393 57.447 56.287 -0.388 0.000 0.970 81 K CB -0.124 32.385 32.500 0.016 0.000 0.755 81 K HN 0.958 nan 8.250 nan 0.000 0.465 82 E N -1.586 118.494 120.200 -0.199 0.000 2.393 82 E HA 0.642 4.990 4.350 -0.002 0.000 0.273 82 E C 0.419 176.951 176.600 -0.112 0.000 0.918 82 E CA -0.419 55.913 56.400 -0.113 0.000 0.773 82 E CB 0.866 30.528 29.700 -0.062 0.000 1.275 82 E HN 1.581 nan 8.360 nan 0.000 0.451 83 G N -0.618 108.139 108.800 -0.073 0.000 2.566 83 G HA2 0.094 4.052 3.960 -0.002 0.000 0.599 83 G HA3 0.094 4.052 3.960 -0.002 0.000 0.599 83 G C 0.295 175.162 174.900 -0.054 0.000 1.292 83 G CA -0.172 44.892 45.100 -0.059 0.000 0.922 83 G HN 1.187 nan 8.290 nan 0.000 0.514 84 L N 1.201 122.400 121.223 -0.040 0.000 2.291 84 L HA 0.101 4.440 4.340 -0.002 0.000 0.214 84 L C 2.254 179.104 176.870 -0.034 0.000 1.120 84 L CA 2.072 56.895 54.840 -0.028 0.000 0.799 84 L CB -0.969 41.079 42.059 -0.018 0.000 0.925 84 L HN 0.749 nan 8.230 nan 0.000 0.446 85 N N -0.180 118.488 118.700 -0.053 0.000 2.376 85 N HA -0.014 4.725 4.740 -0.002 0.000 0.249 85 N C 0.250 175.686 175.510 -0.122 0.000 1.140 85 N CA -0.164 52.848 53.050 -0.063 0.000 0.870 85 N CB 0.255 38.712 38.487 -0.051 0.000 1.124 85 N HN 0.359 nan 8.380 nan 0.000 0.505 86 E N 0.877 120.989 120.200 -0.146 0.000 2.604 86 E HA 0.182 4.531 4.350 -0.002 0.000 0.267 86 E C 0.543 177.022 176.600 -0.200 0.000 0.970 86 E CA 0.869 57.120 56.400 -0.249 0.000 0.956 86 E CB 0.323 29.933 29.700 -0.150 0.000 0.939 86 E HN 0.562 nan 8.360 nan 0.000 0.465 87 G N 2.049 110.611 108.800 -0.396 0.000 2.347 87 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.341 87 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.341 87 G C -1.198 173.597 174.900 -0.176 0.000 1.287 87 G CA -0.862 44.188 45.100 -0.084 0.000 0.984 87 G HN 0.384 nan 8.290 nan 0.000 0.526 88 F N 0.606 120.678 119.950 0.202 0.000 2.370 88 F HA 0.783 5.310 4.527 -0.001 0.000 0.324 88 F C 0.854 176.657 175.800 0.006 0.000 1.116 88 F CA 0.138 58.202 58.000 0.107 0.000 1.123 88 F CB 1.806 40.847 39.000 0.069 0.000 1.238 88 F HN 0.465 nan 8.300 nan 0.000 0.536 89 K N 0.919 121.332 120.400 0.022 0.000 2.551 89 K HA 0.567 4.885 4.320 -0.002 0.000 0.269 89 K C -1.830 174.620 176.600 -0.251 0.000 0.949 89 K CA -0.514 55.786 56.287 0.023 0.000 0.849 89 K CB 1.986 34.478 32.500 -0.013 0.000 1.411 89 K HN 0.356 nan 8.250 nan 0.000 0.432 90 F N 0.563 120.447 119.950 -0.109 0.000 2.532 90 F HA 0.595 5.120 4.527 -0.002 0.000 0.321 90 F C 0.313 176.022 175.800 -0.152 0.000 1.089 90 F CA -0.629 57.212 58.000 -0.264 0.000 0.926 90 F CB 2.474 41.000 39.000 -0.791 0.000 1.168 90 F HN 0.497 nan 8.300 nan 0.000 0.459 91 T N -0.451 114.129 114.554 0.045 0.000 2.865 91 T HA 0.619 4.967 4.350 -0.002 0.000 0.294 91 T C -1.435 173.299 174.700 0.058 0.000 1.119 91 T CA -1.026 61.110 62.100 0.060 0.000 1.007 91 T CB 2.224 71.108 68.868 0.027 0.000 1.225 91 T HN 0.681 nan 8.240 nan 0.000 0.515 92 N N 0.845 119.581 118.700 0.060 0.000 2.600 92 N HA 0.377 5.116 4.740 -0.002 0.000 0.272 92 N C -2.317 173.206 175.510 0.021 0.000 1.095 92 N CA -1.429 51.647 53.050 0.043 0.000 0.993 92 N CB 2.032 40.559 38.487 0.066 0.000 1.603 92 N HN 0.379 nan 8.380 nan 0.000 0.526 93 P HA -0.034 nan 4.420 nan 0.000 0.222 93 P C -0.227 177.069 177.300 -0.008 0.000 1.147 93 P CA 1.164 64.264 63.100 -0.001 0.000 0.790 93 P CB 0.063 31.759 31.700 -0.005 0.000 0.780 94 N N -0.749 117.940 118.700 -0.019 0.000 2.313 94 N HA 0.135 4.873 4.740 -0.002 0.000 0.207 94 N C -0.691 174.797 175.510 -0.037 0.000 1.141 94 N CA -0.129 52.902 53.050 -0.032 0.000 0.830 94 N CB 0.371 38.830 38.487 -0.048 0.000 1.008 94 N HN -0.071 nan 8.380 nan 0.000 0.481 95 V N 0.956 120.860 119.914 -0.017 0.000 2.357 95 V HA 0.450 4.568 4.120 -0.002 0.000 0.281 95 V C 0.183 176.282 176.094 0.009 0.000 1.015 95 V CA -0.847 61.447 62.300 -0.010 0.000 0.827 95 V CB 0.812 32.640 31.823 0.008 0.000 1.018 95 V HN 0.160 nan 8.190 nan 0.000 0.432 96 K N 0.610 121.012 120.400 0.003 0.000 2.098 96 K HA 0.597 4.916 4.320 -0.002 0.000 0.261 96 K C 0.776 177.384 176.600 0.014 0.000 0.987 96 K CA 0.080 56.371 56.287 0.008 0.000 0.916 96 K CB 0.431 32.932 32.500 0.001 0.000 1.039 96 K HN 0.871 nan 8.250 nan 0.000 0.455 97 D N 0.734 121.144 120.400 0.017 0.000 2.338 97 D HA 0.344 4.983 4.640 -0.002 0.000 0.239 97 D C 0.959 177.268 176.300 0.014 0.000 1.095 97 D CA 0.960 54.972 54.000 0.020 0.000 0.888 97 D CB -1.255 39.557 40.800 0.021 0.000 0.899 97 D HN 1.216 nan 8.370 nan 0.000 0.525 98 E N 0.000 120.206 120.200 0.009 0.000 2.725 98 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 98 E CA 0.000 56.404 56.400 0.006 0.000 0.976 98 E CB 0.000 29.702 29.700 0.003 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440