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 2ane_1_F DATA FIRST_RESID 8 DATA SEQUENCE RIEIPVLPLR DVVVYPHMVI PLFVGREKSI RCLEAAMDHD KKIMLVAQKE DATA SEQUENCE ASTDEPGVND LFTVGTVASI LQMLKLPDGT VKVLVEGLQR ARISALSDNG DATA SEQUENCE EHFSAKAEYL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.317 176.300 0.029 0.000 0.893 8 R CA 0.000 56.112 56.100 0.020 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 I N -1.980 118.587 120.570 -0.005 0.000 2.969 9 I HA 0.650 4.820 4.170 0.000 0.000 0.307 9 I C -0.945 175.178 176.117 0.010 0.000 1.149 9 I CA -0.875 60.438 61.300 0.022 0.000 1.008 9 I CB 2.522 40.545 38.000 0.038 0.000 1.232 9 I HN 0.445 nan 8.210 nan 0.000 0.435 10 E N 3.799 124.026 120.200 0.044 0.000 2.175 10 E HA 0.743 5.093 4.350 0.000 0.000 0.278 10 E C -1.400 175.244 176.600 0.073 0.000 0.969 10 E CA -0.515 55.914 56.400 0.049 0.000 0.796 10 E CB 1.552 31.285 29.700 0.054 0.000 1.104 10 E HN 0.718 nan 8.360 nan 0.000 0.395 11 I N 4.168 124.780 120.570 0.069 0.000 2.842 11 I HA 0.416 4.586 4.170 0.000 0.000 0.297 11 I C -2.715 173.461 176.117 0.098 0.000 1.380 11 I CA -2.662 58.685 61.300 0.078 0.000 1.018 11 I CB 2.363 40.376 38.000 0.021 0.000 1.311 11 I HN 0.479 nan 8.210 nan 0.000 0.439 12 P HA 0.196 nan 4.420 nan 0.000 0.271 12 P C -1.229 176.120 177.300 0.082 0.000 1.218 12 P CA -0.165 63.004 63.100 0.115 0.000 0.780 12 P CB 0.860 32.514 31.700 -0.077 0.000 0.901 13 V N 4.176 124.177 119.914 0.144 0.000 2.459 13 V HA 0.364 4.485 4.120 0.000 0.000 0.295 13 V C -0.244 175.846 176.094 -0.006 0.000 1.029 13 V CA -0.526 61.815 62.300 0.068 0.000 0.874 13 V CB 1.516 33.404 31.823 0.109 0.000 0.985 13 V HN 0.339 nan 8.190 nan 0.000 0.438 14 L N 9.071 130.255 121.223 -0.064 0.000 2.342 14 L HA 0.698 5.038 4.340 0.000 0.000 0.276 14 L C -2.497 174.292 176.870 -0.136 0.000 0.997 14 L CA -1.789 52.989 54.840 -0.104 0.000 0.838 14 L CB 1.948 43.964 42.059 -0.071 0.000 1.224 14 L HN 0.380 nan 8.230 nan 0.000 0.416 15 P HA 0.275 nan 4.420 nan 0.000 0.279 15 P C -1.229 176.010 177.300 -0.103 0.000 1.239 15 P CA -0.140 62.855 63.100 -0.175 0.000 0.789 15 P CB 1.269 32.806 31.700 -0.273 0.000 0.933 16 L N 3.071 124.255 121.223 -0.065 0.000 2.381 16 L HA 0.479 4.819 4.340 0.000 0.000 0.268 16 L C 1.717 178.573 176.870 -0.024 0.000 0.997 16 L CA -0.652 54.162 54.840 -0.043 0.000 0.818 16 L CB 2.886 44.915 42.059 -0.050 0.000 1.310 16 L HN 0.375 nan 8.230 nan 0.000 0.416 17 R N 0.357 120.850 120.500 -0.012 0.000 2.167 17 R HA 0.056 4.397 4.340 0.000 0.000 0.201 17 R C 0.449 176.748 176.300 -0.002 0.000 1.024 17 R CA 0.487 56.589 56.100 0.002 0.000 1.053 17 R CB 0.503 30.806 30.300 0.006 0.000 0.987 17 R HN 0.692 nan 8.270 nan 0.000 0.493 18 D N 0.484 120.881 120.400 -0.006 0.000 2.366 18 D HA 0.053 4.694 4.640 0.000 0.000 0.205 18 D C 0.348 176.641 176.300 -0.013 0.000 1.022 18 D CA 0.485 54.482 54.000 -0.005 0.000 0.868 18 D CB 1.105 41.907 40.800 0.004 0.000 0.953 18 D HN 0.143 nan 8.370 nan 0.000 0.514 19 V N -2.052 117.846 119.914 -0.027 0.000 3.049 19 V HA 0.577 4.697 4.120 0.000 0.000 0.309 19 V C -0.507 175.536 176.094 -0.085 0.000 1.148 19 V CA -1.101 61.179 62.300 -0.035 0.000 0.990 19 V CB 2.569 34.385 31.823 -0.010 0.000 1.039 19 V HN -0.281 nan 8.190 nan 0.000 0.430 20 V N 2.954 122.804 119.914 -0.107 0.000 2.328 20 V HA 0.448 4.568 4.120 0.000 0.000 0.278 20 V C 0.015 175.952 176.094 -0.262 0.000 1.021 20 V CA -0.436 61.720 62.300 -0.240 0.000 0.838 20 V CB 1.370 33.024 31.823 -0.283 0.000 0.999 20 V HN 0.751 nan 8.190 nan 0.000 0.447 21 V N 6.236 125.989 119.914 -0.268 0.000 2.432 21 V HA 0.428 4.548 4.120 0.000 0.000 0.275 21 V C -0.491 175.438 176.094 -0.275 0.000 1.043 21 V CA -0.451 61.749 62.300 -0.167 0.000 0.925 21 V CB 0.936 32.703 31.823 -0.094 0.000 0.985 21 V HN 0.694 nan 8.190 nan 0.000 0.466 22 Y N 4.596 124.890 120.300 -0.010 0.000 2.534 22 Y HA 0.490 5.040 4.550 0.000 0.000 0.329 22 Y C -2.052 173.847 175.900 -0.001 0.000 1.154 22 Y CA -2.708 55.392 58.100 -0.001 0.000 1.192 22 Y CB 1.186 39.654 38.460 0.013 0.000 1.275 22 Y HN 0.444 nan 8.280 nan 0.000 0.491 23 P HA 0.042 nan 4.420 nan 0.000 0.266 23 P C -0.725 176.609 177.300 0.056 0.000 1.193 23 P CA 1.223 64.320 63.100 -0.006 0.000 0.770 23 P CB 0.210 31.878 31.700 -0.052 0.000 0.836 24 H N -2.152 116.948 119.070 0.050 0.000 4.123 24 H HA -0.171 4.386 4.556 0.000 0.000 0.146 24 H C 0.182 175.530 175.328 0.033 0.000 0.800 24 H CA 0.724 56.791 56.048 0.032 0.000 1.256 24 H CB -1.981 27.795 29.762 0.023 0.000 0.848 24 H HN 0.404 nan 8.280 nan 0.000 0.462 25 M N 1.439 121.119 119.600 0.133 0.000 2.233 25 M HA 0.344 4.825 4.480 0.000 0.000 0.350 25 M C -0.024 176.308 176.300 0.053 0.000 1.176 25 M CA 0.040 55.397 55.300 0.095 0.000 1.150 25 M CB 1.232 33.892 32.600 0.101 0.000 1.530 25 M HN -0.037 nan 8.290 nan 0.000 0.459 26 V N 4.779 124.718 119.914 0.042 0.000 2.495 26 V HA 0.685 4.806 4.120 0.000 0.000 0.298 26 V C -0.517 175.588 176.094 0.017 0.000 1.031 26 V CA -0.667 61.645 62.300 0.021 0.000 0.871 26 V CB 1.962 33.796 31.823 0.017 0.000 0.988 26 V HN 0.830 nan 8.190 nan 0.000 0.432 27 I N 5.751 126.323 120.570 0.003 0.000 2.908 27 I HA 0.592 4.763 4.170 0.000 0.000 0.300 27 I C -2.954 173.150 176.117 -0.021 0.000 1.385 27 I CA -2.150 59.154 61.300 0.007 0.000 1.004 27 I CB 3.525 41.537 38.000 0.020 0.000 1.309 27 I HN 0.455 nan 8.210 nan 0.000 0.449 28 P HA 0.444 nan 4.420 nan 0.000 0.293 28 P C -1.340 175.889 177.300 -0.118 0.000 1.313 28 P CA -0.151 62.883 63.100 -0.110 0.000 0.787 28 P CB 0.735 32.391 31.700 -0.073 0.000 0.910 29 L N 3.890 124.988 121.223 -0.209 0.000 2.325 29 L HA 0.531 4.871 4.340 0.000 0.000 0.278 29 L C -0.192 176.490 176.870 -0.314 0.000 1.023 29 L CA -0.757 54.017 54.840 -0.111 0.000 0.811 29 L CB 0.967 42.990 42.059 -0.061 0.000 1.249 29 L HN 0.250 nan 8.230 nan 0.000 0.431 30 F N 1.876 121.817 119.950 -0.015 0.000 2.427 30 F HA 0.536 5.063 4.527 0.000 0.000 0.346 30 F C -0.074 175.717 175.800 -0.015 0.000 1.120 30 F CA -0.758 57.235 58.000 -0.012 0.000 1.033 30 F CB 1.880 40.874 39.000 -0.009 0.000 1.126 30 F HN -0.013 nan 8.300 nan 0.000 0.462 31 V N 2.634 122.595 119.914 0.079 0.000 2.525 31 V HA 0.474 4.595 4.120 0.000 0.000 0.299 31 V C 0.342 176.468 176.094 0.054 0.000 1.034 31 V CA -0.408 61.920 62.300 0.048 0.000 0.863 31 V CB 1.433 33.255 31.823 -0.002 0.000 0.999 31 V HN 0.982 nan 8.190 nan 0.000 0.423 32 G N 3.885 112.719 108.800 0.056 0.000 2.781 32 G HA2 0.092 4.053 3.960 0.000 0.000 0.208 32 G HA3 0.092 4.053 3.960 0.000 0.000 0.208 32 G C 0.608 175.531 174.900 0.038 0.000 1.099 32 G CA -0.349 44.780 45.100 0.049 0.000 0.776 32 G HN 0.509 nan 8.290 nan 0.000 0.532 33 R N 1.234 121.754 120.500 0.034 0.000 2.449 33 R HA 0.151 4.491 4.340 0.000 0.000 0.296 33 R C 0.900 177.226 176.300 0.044 0.000 1.047 33 R CA 0.016 56.139 56.100 0.038 0.000 1.018 33 R CB 0.826 31.148 30.300 0.036 0.000 0.962 33 R HN 0.360 nan 8.270 nan 0.000 0.428 34 E N 2.482 122.711 120.200 0.047 0.000 2.070 34 E HA -0.313 4.037 4.350 0.000 0.000 0.197 34 E C 1.675 178.316 176.600 0.069 0.000 1.004 34 E CA 1.708 58.138 56.400 0.050 0.000 0.805 34 E CB 0.063 29.791 29.700 0.048 0.000 0.744 34 E HN 0.444 nan 8.360 nan 0.000 0.451 35 K N 0.426 120.881 120.400 0.093 0.000 2.097 35 K HA -0.124 4.196 4.320 0.000 0.000 0.206 35 K C 2.185 178.872 176.600 0.144 0.000 1.049 35 K CA 1.543 57.916 56.287 0.145 0.000 0.933 35 K CB 0.042 32.659 32.500 0.194 0.000 0.717 35 K HN -0.067 nan 8.250 nan 0.000 0.442 36 S N 0.781 116.532 115.700 0.085 0.000 2.406 36 S HA -0.028 4.442 4.470 0.000 0.000 0.228 36 S C 1.759 176.369 174.600 0.017 0.000 1.020 36 S CA 0.771 58.993 58.200 0.038 0.000 0.965 36 S CB -0.099 63.101 63.200 0.001 0.000 0.798 36 S HN 0.254 nan 8.310 nan 0.000 0.488 37 I N 1.850 122.433 120.570 0.022 0.000 2.226 37 I HA -0.105 4.065 4.170 0.000 0.000 0.245 37 I C 2.366 178.482 176.117 -0.000 0.000 1.100 37 I CA 1.303 62.606 61.300 0.006 0.000 1.374 37 I CB -0.972 37.037 38.000 0.015 0.000 1.057 37 I HN 0.276 nan 8.210 nan 0.000 0.413 38 R N -0.115 120.405 120.500 0.033 0.000 2.120 38 R HA -0.199 4.141 4.340 0.000 0.000 0.234 38 R C 2.505 178.756 176.300 -0.081 0.000 1.123 38 R CA 1.505 57.627 56.100 0.036 0.000 0.975 38 R CB -0.674 29.705 30.300 0.131 0.000 0.866 38 R HN 0.443 nan 8.270 nan 0.000 0.446 39 C N 0.848 120.101 119.300 -0.079 0.000 2.429 39 C HA -0.046 4.415 4.460 0.000 0.000 0.277 39 C C 2.466 177.324 174.990 -0.221 0.000 1.262 39 C CA 0.665 59.526 59.018 -0.262 0.000 1.733 39 C CB -0.927 26.781 27.740 -0.053 0.000 2.010 39 C HN 0.430 nan 8.230 nan 0.000 0.483 40 L N 0.633 121.790 121.223 -0.110 0.000 2.017 40 L HA -0.122 4.219 4.340 0.000 0.000 0.208 40 L C 2.774 179.595 176.870 -0.081 0.000 1.073 40 L CA 2.042 56.831 54.840 -0.086 0.000 0.745 40 L CB -0.864 41.159 42.059 -0.059 0.000 0.894 40 L HN 0.427 nan 8.230 nan 0.000 0.432 41 E N 0.278 120.436 120.200 -0.070 0.000 2.110 41 E HA -0.227 4.123 4.350 0.000 0.000 0.193 41 E C 2.310 178.881 176.600 -0.049 0.000 0.988 41 E CA 1.116 57.490 56.400 -0.044 0.000 0.804 41 E CB -0.201 29.487 29.700 -0.020 0.000 0.745 41 E HN 0.515 nan 8.360 nan 0.000 0.458 42 A N 1.690 124.445 122.820 -0.108 0.000 1.877 42 A HA -0.142 4.178 4.320 0.000 0.000 0.216 42 A C 2.439 180.003 177.584 -0.032 0.000 1.186 42 A CA 1.757 53.741 52.037 -0.089 0.000 0.620 42 A CB -0.722 18.115 19.000 -0.272 0.000 0.822 42 A HN 0.298 nan 8.150 nan 0.000 0.443 43 A N -0.823 121.956 122.820 -0.067 0.000 1.883 43 A HA -0.162 4.158 4.320 0.000 0.000 0.217 43 A C 2.155 179.744 177.584 0.008 0.000 1.186 43 A CA 2.101 54.129 52.037 -0.015 0.000 0.624 43 A CB -0.525 18.446 19.000 -0.047 0.000 0.822 43 A HN 0.427 nan 8.150 nan 0.000 0.444 44 M N 0.265 119.858 119.600 -0.011 0.000 2.202 44 M HA -0.123 4.357 4.480 0.000 0.000 0.262 44 M C 0.748 177.064 176.300 0.027 0.000 1.063 44 M CA 1.165 56.464 55.300 -0.001 0.000 1.097 44 M CB -1.391 31.202 32.600 -0.012 0.000 1.382 44 M HN 0.340 nan 8.290 nan 0.000 0.413 45 D N -1.007 119.418 120.400 0.041 0.000 2.352 45 D HA -0.051 4.589 4.640 0.000 0.000 0.232 45 D C 1.077 177.447 176.300 0.115 0.000 1.055 45 D CA 0.580 54.614 54.000 0.056 0.000 0.891 45 D CB 0.122 40.944 40.800 0.037 0.000 0.897 45 D HN 0.404 nan 8.370 nan 0.000 0.529 46 H N 0.897 119.965 119.070 -0.003 0.000 4.854 46 H HA 0.054 4.611 4.556 0.000 0.000 0.255 46 H C 0.024 175.353 175.328 0.002 0.000 1.334 46 H CA 0.225 56.275 56.048 0.004 0.000 0.630 46 H CB 0.218 29.985 29.762 0.008 0.000 1.417 46 H HN -0.178 nan 8.280 nan 0.000 0.481 47 D N 0.217 120.419 120.400 -0.329 0.000 2.340 47 D HA 0.085 4.725 4.640 0.000 0.000 0.217 47 D C -0.141 176.063 176.300 -0.160 0.000 1.081 47 D CA 0.069 53.892 54.000 -0.295 0.000 0.842 47 D CB 0.009 40.498 40.800 -0.518 0.000 0.934 47 D HN 0.597 nan 8.370 nan 0.000 0.511 48 K N -0.653 119.688 120.400 -0.098 0.000 3.341 48 K HA -0.192 4.128 4.320 0.000 0.000 0.305 48 K C -0.415 176.145 176.600 -0.067 0.000 1.270 48 K CA 0.703 56.953 56.287 -0.062 0.000 0.897 48 K CB -1.586 30.884 32.500 -0.050 0.000 1.264 48 K HN 0.280 nan 8.250 nan 0.000 0.468 49 K N 1.401 121.750 120.400 -0.085 0.000 2.156 49 K HA 0.443 4.764 4.320 0.000 0.000 0.271 49 K C 0.186 176.766 176.600 -0.034 0.000 0.995 49 K CA -0.774 55.482 56.287 -0.052 0.000 0.890 49 K CB 1.113 33.588 32.500 -0.042 0.000 1.073 49 K HN 0.116 nan 8.250 nan 0.000 0.454 50 I N -0.105 120.447 120.570 -0.030 0.000 2.828 50 I HA 0.452 4.622 4.170 0.000 0.000 0.302 50 I C -1.022 175.077 176.117 -0.029 0.000 1.101 50 I CA -1.409 59.873 61.300 -0.030 0.000 1.031 50 I CB 1.619 39.592 38.000 -0.044 0.000 1.231 50 I HN 0.592 nan 8.210 nan 0.000 0.427 51 M N 5.266 124.850 119.600 -0.027 0.000 2.080 51 M HA 0.507 4.987 4.480 0.000 0.000 0.350 51 M C -1.725 174.549 176.300 -0.043 0.000 1.173 51 M CA -0.294 54.983 55.300 -0.037 0.000 1.052 51 M CB 0.407 32.988 32.600 -0.032 0.000 1.577 51 M HN 0.526 nan 8.290 nan 0.000 0.455 52 L N 6.705 127.896 121.223 -0.055 0.000 2.275 52 L HA 0.676 5.017 4.340 0.000 0.000 0.288 52 L C -0.941 175.887 176.870 -0.071 0.000 1.046 52 L CA -0.285 54.514 54.840 -0.067 0.000 0.805 52 L CB 1.345 43.358 42.059 -0.077 0.000 1.193 52 L HN 0.601 nan 8.230 nan 0.000 0.426 53 V N 2.384 122.261 119.914 -0.061 0.000 2.760 53 V HA 0.761 4.881 4.120 0.000 0.000 0.309 53 V C 0.089 176.174 176.094 -0.015 0.000 1.077 53 V CA -1.216 61.065 62.300 -0.032 0.000 0.910 53 V CB 1.614 33.439 31.823 0.004 0.000 1.008 53 V HN 0.831 nan 8.190 nan 0.000 0.424 54 A N 3.998 126.823 122.820 0.007 0.000 2.371 54 A HA 0.640 4.960 4.320 0.000 0.000 0.257 54 A C 0.092 177.835 177.584 0.266 0.000 1.089 54 A CA -0.286 51.778 52.037 0.044 0.000 0.794 54 A CB 0.420 19.311 19.000 -0.182 0.000 1.029 54 A HN 0.963 nan 8.150 nan 0.000 0.488 55 Q N 1.235 121.145 119.800 0.183 0.000 2.301 55 Q HA 0.636 4.977 4.340 0.000 0.000 0.267 55 Q C -1.095 175.019 176.000 0.191 0.000 1.035 55 Q CA -0.937 54.958 55.803 0.154 0.000 0.856 55 Q CB 1.604 30.360 28.738 0.030 0.000 1.337 55 Q HN 0.591 nan 8.270 nan 0.000 0.450 56 K N 0.794 121.231 120.400 0.061 0.000 2.087 56 K HA 0.160 4.481 4.320 0.000 0.000 0.255 56 K C -0.594 176.018 176.600 0.021 0.000 0.988 56 K CA -0.658 55.645 56.287 0.027 0.000 0.915 56 K CB 1.246 33.660 32.500 -0.143 0.000 1.043 56 K HN 0.612 nan 8.250 nan 0.000 0.457 57 E N 1.215 121.431 120.200 0.027 0.000 2.328 57 E HA 0.162 4.512 4.350 0.000 0.000 0.265 57 E C -1.149 175.453 176.600 0.003 0.000 1.057 57 E CA -0.335 56.076 56.400 0.019 0.000 0.916 57 E CB 0.531 30.244 29.700 0.021 0.000 0.993 57 E HN 0.560 nan 8.360 nan 0.000 0.446 58 A N 3.267 126.090 122.820 0.005 0.000 2.387 58 A HA 0.419 4.739 4.320 0.000 0.000 0.298 58 A C 0.610 178.199 177.584 0.008 0.000 1.165 58 A CA -0.492 51.546 52.037 0.002 0.000 0.814 58 A CB 1.620 20.623 19.000 0.005 0.000 1.357 58 A HN 0.672 nan 8.150 nan 0.000 0.443 59 S N -0.383 115.321 115.700 0.007 0.000 2.470 59 S HA 0.052 4.522 4.470 0.000 0.000 0.225 59 S C 0.556 175.164 174.600 0.014 0.000 1.006 59 S CA 1.050 59.255 58.200 0.009 0.000 0.934 59 S CB -0.122 63.082 63.200 0.006 0.000 0.778 59 S HN 0.755 nan 8.310 nan 0.000 0.517 60 T N 3.172 117.738 114.554 0.019 0.000 2.794 60 T HA 0.229 4.579 4.350 0.000 0.000 0.280 60 T C 0.461 175.183 174.700 0.037 0.000 0.987 60 T CA -0.745 61.372 62.100 0.028 0.000 0.993 60 T CB 1.472 70.360 68.868 0.033 0.000 0.939 60 T HN 0.293 nan 8.240 nan 0.000 0.449 61 D N 1.947 122.371 120.400 0.039 0.000 2.336 61 D HA -0.095 4.546 4.640 0.000 0.000 0.229 61 D C 0.030 176.369 176.300 0.066 0.000 1.061 61 D CA 0.026 54.051 54.000 0.041 0.000 0.875 61 D CB 0.436 41.256 40.800 0.033 0.000 0.904 61 D HN 0.601 nan 8.370 nan 0.000 0.525 62 E N 1.335 121.595 120.200 0.100 0.000 2.376 62 E HA 0.355 4.705 4.350 0.000 0.000 0.236 62 E C -2.633 174.100 176.600 0.222 0.000 0.962 62 E CA -2.284 54.236 56.400 0.199 0.000 0.768 62 E CB 0.562 30.371 29.700 0.181 0.000 1.236 62 E HN 0.001 nan 8.360 nan 0.000 0.431 63 P HA 0.006 nan 4.420 nan 0.000 0.264 63 P C 0.376 177.828 177.300 0.254 0.000 1.173 63 P CA 0.525 63.719 63.100 0.157 0.000 0.761 63 P CB 0.653 32.383 31.700 0.049 0.000 0.794 64 G N 1.010 109.888 108.800 0.130 0.000 2.511 64 G HA2 0.251 4.211 3.960 0.000 0.000 0.316 64 G HA3 0.251 4.211 3.960 0.000 0.000 0.316 64 G C 0.978 175.931 174.900 0.087 0.000 1.210 64 G CA -0.659 44.501 45.100 0.100 0.000 0.969 64 G HN 0.427 nan 8.290 nan 0.000 0.492 65 V N 0.417 120.368 119.914 0.062 0.000 2.380 65 V HA -0.199 3.922 4.120 0.000 0.000 0.251 65 V C 2.091 178.185 176.094 -0.000 0.000 1.063 65 V CA 2.286 64.611 62.300 0.042 0.000 1.055 65 V CB -0.449 31.387 31.823 0.022 0.000 0.657 65 V HN 0.680 nan 8.190 nan 0.000 0.455 66 N N 0.060 118.750 118.700 -0.016 0.000 2.515 66 N HA -0.058 4.682 4.740 0.000 0.000 0.185 66 N C 0.694 176.151 175.510 -0.087 0.000 1.109 66 N CA 1.118 54.136 53.050 -0.053 0.000 0.903 66 N CB -0.067 38.394 38.487 -0.043 0.000 0.969 66 N HN 0.622 nan 8.380 nan 0.000 0.450 67 D N 0.496 120.864 120.400 -0.054 0.000 2.340 67 D HA 0.163 4.803 4.640 0.000 0.000 0.217 67 D C 0.284 176.534 176.300 -0.083 0.000 1.081 67 D CA 0.195 54.154 54.000 -0.069 0.000 0.842 67 D CB 1.032 41.826 40.800 -0.011 0.000 0.934 67 D HN 0.183 nan 8.370 nan 0.000 0.511 68 L N 0.542 121.717 121.223 -0.081 0.000 2.365 68 L HA 0.360 4.700 4.340 0.000 0.000 0.273 68 L C -0.003 176.818 176.870 -0.083 0.000 1.000 68 L CA -0.987 53.833 54.840 -0.032 0.000 0.819 68 L CB 1.603 43.677 42.059 0.025 0.000 1.284 68 L HN -0.257 nan 8.230 nan 0.000 0.418 69 F N 0.397 120.335 119.950 -0.019 0.000 2.535 69 F HA -0.024 4.504 4.527 0.000 0.000 0.332 69 F C 1.902 177.692 175.800 -0.016 0.000 1.208 69 F CA 0.504 58.493 58.000 -0.017 0.000 1.330 69 F CB 0.702 39.686 39.000 -0.026 0.000 1.167 69 F HN 0.608 nan 8.300 nan 0.000 0.597 70 T N -2.077 112.564 114.554 0.145 0.000 3.057 70 T HA 0.206 4.556 4.350 0.000 0.000 0.254 70 T C 0.207 174.951 174.700 0.074 0.000 1.094 70 T CA 0.146 62.293 62.100 0.078 0.000 1.088 70 T CB -0.375 68.520 68.868 0.045 0.000 0.934 70 T HN 0.150 nan 8.240 nan 0.000 0.497 71 V N 1.069 121.045 119.914 0.103 0.000 2.513 71 V HA 0.815 4.935 4.120 0.000 0.000 0.299 71 V C 0.684 176.784 176.094 0.011 0.000 1.035 71 V CA -0.314 62.015 62.300 0.048 0.000 0.889 71 V CB 1.258 33.111 31.823 0.050 0.000 0.988 71 V HN 0.640 nan 8.190 nan 0.000 0.440 72 G N 2.747 111.532 108.800 -0.026 0.000 2.947 72 G HA2 0.694 4.654 3.960 0.000 0.000 0.293 72 G HA3 0.694 4.654 3.960 0.000 0.000 0.293 72 G C -1.034 173.822 174.900 -0.075 0.000 1.243 72 G CA -0.408 44.650 45.100 -0.071 0.000 0.802 72 G HN 0.532 nan 8.290 nan 0.000 0.560 73 T N 0.164 114.668 114.554 -0.084 0.000 2.881 73 T HA 0.505 4.855 4.350 0.000 0.000 0.290 73 T C -0.577 174.100 174.700 -0.038 0.000 1.000 73 T CA -0.253 61.815 62.100 -0.054 0.000 0.978 73 T CB 1.903 70.723 68.868 -0.080 0.000 0.997 73 T HN 0.378 nan 8.240 nan 0.000 0.443 74 V N 2.975 122.888 119.914 -0.000 0.000 2.488 74 V HA 0.664 4.785 4.120 0.000 0.000 0.277 74 V C 0.440 176.542 176.094 0.013 0.000 1.046 74 V CA -0.133 62.176 62.300 0.015 0.000 0.986 74 V CB 0.743 32.626 31.823 0.101 0.000 0.989 74 V HN 1.100 nan 8.190 nan 0.000 0.475 75 A N 4.151 126.964 122.820 -0.011 0.000 2.430 75 A HA 0.850 5.170 4.320 0.000 0.000 0.300 75 A C -0.282 177.286 177.584 -0.027 0.000 1.124 75 A CA -0.546 51.477 52.037 -0.024 0.000 0.766 75 A CB 2.004 20.983 19.000 -0.037 0.000 1.328 75 A HN 0.756 nan 8.150 nan 0.000 0.424 76 S N 0.765 116.445 115.700 -0.033 0.000 2.475 76 S HA 0.579 5.050 4.470 0.000 0.000 0.298 76 S C -0.414 174.162 174.600 -0.041 0.000 1.119 76 S CA -0.632 57.545 58.200 -0.038 0.000 1.085 76 S CB 0.254 63.432 63.200 -0.038 0.000 1.028 76 S HN 0.480 nan 8.310 nan 0.000 0.489 77 I N 6.003 126.546 120.570 -0.044 0.000 2.379 77 I HA 0.163 4.334 4.170 0.000 0.000 0.290 77 I C 0.515 176.607 176.117 -0.042 0.000 1.063 77 I CA -0.215 61.057 61.300 -0.046 0.000 1.351 77 I CB 0.752 38.723 38.000 -0.048 0.000 1.410 77 I HN 0.652 nan 8.210 nan 0.000 0.505 78 L N 4.879 126.077 121.223 -0.042 0.000 2.307 78 L HA 0.191 4.532 4.340 0.000 0.000 0.211 78 L C 0.780 177.628 176.870 -0.037 0.000 1.099 78 L CA 1.039 55.858 54.840 -0.035 0.000 0.816 78 L CB -0.400 41.640 42.059 -0.031 0.000 0.952 78 L HN 0.691 nan 8.230 nan 0.000 0.455 79 Q N -0.734 119.037 119.800 -0.047 0.000 2.503 79 Q HA 0.383 4.723 4.340 0.000 0.000 0.268 79 Q C -1.808 174.153 176.000 -0.064 0.000 0.982 79 Q CA -0.245 55.529 55.803 -0.049 0.000 0.907 79 Q CB 1.733 30.444 28.738 -0.047 0.000 1.467 79 Q HN 0.020 nan 8.270 nan 0.000 0.394 80 M N 3.893 123.459 119.600 -0.056 0.000 2.197 80 M HA 0.453 4.933 4.480 0.000 0.000 0.301 80 M C -1.680 174.587 176.300 -0.055 0.000 0.987 80 M CA -0.773 54.489 55.300 -0.063 0.000 0.921 80 M CB 1.780 34.350 32.600 -0.050 0.000 1.569 80 M HN 0.624 nan 8.290 nan 0.000 0.431 81 L N 4.686 125.868 121.223 -0.069 0.000 2.356 81 L HA 0.546 4.886 4.340 0.000 0.000 0.277 81 L C -0.920 175.927 176.870 -0.038 0.000 0.996 81 L CA -0.261 54.549 54.840 -0.049 0.000 0.822 81 L CB 1.518 43.544 42.059 -0.054 0.000 1.256 81 L HN 0.528 nan 8.230 nan 0.000 0.413 82 K N 5.298 125.688 120.400 -0.017 0.000 2.218 82 K HA 0.502 4.823 4.320 0.000 0.000 0.276 82 K C -1.061 175.545 176.600 0.010 0.000 1.022 82 K CA -0.374 55.911 56.287 -0.004 0.000 0.946 82 K CB 0.960 33.460 32.500 0.001 0.000 1.000 82 K HN 0.551 nan 8.250 nan 0.000 0.468 83 L N 3.694 124.933 121.223 0.026 0.000 2.334 83 L HA 0.271 4.612 4.340 0.000 0.000 0.273 83 L C -1.604 175.289 176.870 0.038 0.000 1.013 83 L CA -2.305 52.563 54.840 0.046 0.000 0.816 83 L CB 1.546 43.655 42.059 0.085 0.000 1.278 83 L HN 0.388 nan 8.230 nan 0.000 0.431 84 P HA -0.187 nan 4.420 nan 0.000 0.219 84 P C 0.447 177.763 177.300 0.026 0.000 1.144 84 P CA 1.100 64.216 63.100 0.027 0.000 0.806 84 P CB 0.008 31.723 31.700 0.025 0.000 0.771 85 D N -2.307 118.113 120.400 0.033 0.000 2.325 85 D HA 0.133 4.773 4.640 0.000 0.000 0.225 85 D C 1.297 177.615 176.300 0.030 0.000 1.096 85 D CA 0.286 54.304 54.000 0.029 0.000 0.844 85 D CB -0.772 40.046 40.800 0.030 0.000 0.925 85 D HN 0.197 nan 8.370 nan 0.000 0.513 86 G N 0.001 108.819 108.800 0.030 0.000 2.157 86 G HA2 -0.243 3.718 3.960 0.000 0.000 0.239 86 G HA3 -0.243 3.718 3.960 0.000 0.000 0.239 86 G C 0.423 175.342 174.900 0.032 0.000 0.982 86 G CA 0.523 45.639 45.100 0.027 0.000 0.650 86 G HN 0.825 nan 8.290 nan 0.000 0.527 87 T N -2.644 111.936 114.554 0.043 0.000 2.938 87 T HA 0.809 5.159 4.350 0.000 0.000 0.285 87 T C -0.245 174.480 174.700 0.042 0.000 1.028 87 T CA -0.350 61.781 62.100 0.052 0.000 1.005 87 T CB 2.896 71.814 68.868 0.084 0.000 1.157 87 T HN 0.852 nan 8.240 nan 0.000 0.550 88 V N 0.930 120.861 119.914 0.028 0.000 2.680 88 V HA 0.627 4.747 4.120 0.000 0.000 0.309 88 V C -0.322 175.715 176.094 -0.094 0.000 1.052 88 V CA -1.024 61.263 62.300 -0.021 0.000 0.908 88 V CB 1.900 33.703 31.823 -0.034 0.000 1.001 88 V HN 1.052 nan 8.190 nan 0.000 0.431 89 K N 2.981 123.271 120.400 -0.184 0.000 2.307 89 K HA 0.725 5.045 4.320 0.000 0.000 0.263 89 K C -1.723 174.686 176.600 -0.317 0.000 0.973 89 K CA -0.407 55.601 56.287 -0.464 0.000 0.846 89 K CB 1.923 34.073 32.500 -0.583 0.000 1.100 89 K HN 0.503 nan 8.250 nan 0.000 0.438 90 V N 6.486 126.214 119.914 -0.310 0.000 2.448 90 V HA 0.356 4.477 4.120 0.000 0.000 0.295 90 V C -0.971 175.016 176.094 -0.179 0.000 1.025 90 V CA -1.065 61.120 62.300 -0.191 0.000 0.859 90 V CB 1.564 33.308 31.823 -0.132 0.000 0.988 90 V HN 0.751 nan 8.190 nan 0.000 0.431 91 L N 8.077 129.222 121.223 -0.131 0.000 2.278 91 L HA 0.537 4.877 4.340 0.000 0.000 0.287 91 L C -0.146 176.682 176.870 -0.070 0.000 1.072 91 L CA 0.365 55.147 54.840 -0.096 0.000 0.819 91 L CB 1.360 43.375 42.059 -0.073 0.000 1.176 91 L HN 0.704 nan 8.230 nan 0.000 0.435 92 V N 2.346 122.225 119.914 -0.059 0.000 2.960 92 V HA 0.668 4.789 4.120 0.000 0.000 0.315 92 V C -0.606 175.470 176.094 -0.030 0.000 1.087 92 V CA -0.908 61.364 62.300 -0.046 0.000 0.982 92 V CB 2.254 34.048 31.823 -0.049 0.000 1.039 92 V HN 0.837 nan 8.190 nan 0.000 0.437 93 E N 1.713 121.896 120.200 -0.028 0.000 2.218 93 E HA 0.595 4.946 4.350 0.000 0.000 0.263 93 E C 0.072 176.653 176.600 -0.032 0.000 0.879 93 E CA -0.602 55.786 56.400 -0.020 0.000 0.762 93 E CB 1.607 31.296 29.700 -0.019 0.000 1.166 93 E HN 1.254 nan 8.360 nan 0.000 0.415 94 G N 3.817 112.600 108.800 -0.027 0.000 2.398 94 G HA2 0.201 4.161 3.960 0.000 0.000 0.246 94 G HA3 0.201 4.161 3.960 0.000 0.000 0.246 94 G C 0.489 175.332 174.900 -0.096 0.000 1.289 94 G CA -0.167 44.909 45.100 -0.041 0.000 0.869 94 G HN 0.625 nan 8.290 nan 0.000 0.543 95 L N 0.421 121.595 121.223 -0.081 0.000 2.519 95 L HA 0.393 4.733 4.340 0.000 0.000 0.194 95 L C 0.923 177.728 176.870 -0.108 0.000 1.072 95 L CA 0.353 55.121 54.840 -0.120 0.000 0.845 95 L CB 0.301 42.329 42.059 -0.052 0.000 1.138 95 L HN 0.568 nan 8.230 nan 0.000 0.487 96 Q N -0.108 119.696 119.800 0.008 0.000 2.479 96 Q HA 0.295 4.635 4.340 0.000 0.000 0.276 96 Q C -1.226 174.849 176.000 0.125 0.000 0.989 96 Q CA -0.705 55.142 55.803 0.072 0.000 0.864 96 Q CB 2.137 30.937 28.738 0.102 0.000 1.444 96 Q HN 0.029 nan 8.270 nan 0.000 0.388 97 R N 0.726 121.293 120.500 0.113 0.000 2.641 97 R HA 0.697 5.037 4.340 0.000 0.000 0.269 97 R C -0.759 175.593 176.300 0.086 0.000 1.074 97 R CA 0.496 56.645 56.100 0.082 0.000 1.133 97 R CB 1.237 31.591 30.300 0.090 0.000 1.029 97 R HN 0.639 nan 8.270 nan 0.000 0.488 98 A N 2.066 124.890 122.820 0.007 0.000 2.594 98 A HA 0.470 4.790 4.320 0.000 0.000 0.295 98 A C -1.085 176.469 177.584 -0.050 0.000 1.071 98 A CA -0.777 51.219 52.037 -0.067 0.000 0.685 98 A CB 1.706 20.552 19.000 -0.258 0.000 1.285 98 A HN 0.715 nan 8.150 nan 0.000 0.405 99 R N 1.482 121.953 120.500 -0.048 0.000 2.393 99 R HA 0.690 5.031 4.340 0.000 0.000 0.310 99 R C -0.747 175.532 176.300 -0.035 0.000 0.968 99 R CA -0.569 55.519 56.100 -0.019 0.000 0.867 99 R CB 0.644 30.945 30.300 0.002 0.000 1.124 99 R HN 0.800 nan 8.270 nan 0.000 0.450 100 I N 1.832 122.393 120.570 -0.015 0.000 2.359 100 I HA 0.334 4.504 4.170 0.000 0.000 0.294 100 I C 0.442 176.559 176.117 -0.000 0.000 0.987 100 I CA -0.561 60.731 61.300 -0.013 0.000 1.225 100 I CB 2.232 40.235 38.000 0.004 0.000 1.366 100 I HN 0.720 nan 8.210 nan 0.000 0.466 101 S N 3.374 119.072 115.700 -0.003 0.000 2.505 101 S HA 0.596 5.067 4.470 0.000 0.000 0.216 101 S C 0.597 175.199 174.600 0.004 0.000 1.018 101 S CA 0.114 58.314 58.200 0.001 0.000 0.911 101 S CB 0.415 63.614 63.200 -0.002 0.000 0.818 101 S HN 0.968 nan 8.310 nan 0.000 0.497 102 A N 1.355 124.179 122.820 0.007 0.000 2.488 102 A HA 0.706 5.026 4.320 0.000 0.000 0.298 102 A C -1.375 176.222 177.584 0.022 0.000 1.044 102 A CA -0.589 51.453 52.037 0.008 0.000 0.693 102 A CB 1.452 20.452 19.000 0.001 0.000 1.272 102 A HN 0.341 nan 8.150 nan 0.000 0.402 103 L N 2.507 123.745 121.223 0.025 0.000 2.341 103 L HA 0.832 5.172 4.340 0.000 0.000 0.278 103 L C -0.324 176.542 176.870 -0.007 0.000 1.005 103 L CA -0.070 54.800 54.840 0.050 0.000 0.818 103 L CB 1.778 43.893 42.059 0.093 0.000 1.259 103 L HN 1.040 nan 8.230 nan 0.000 0.418 104 S N 2.292 117.972 115.700 -0.032 0.000 2.571 104 S HA 0.388 4.858 4.470 0.000 0.000 0.284 104 S C -0.966 173.508 174.600 -0.209 0.000 1.128 104 S CA -0.849 57.288 58.200 -0.104 0.000 0.970 104 S CB 2.015 65.171 63.200 -0.074 0.000 1.039 104 S HN 0.619 nan 8.310 nan 0.000 0.485 105 D N 2.245 122.471 120.400 -0.291 0.000 2.499 105 D HA 0.206 4.846 4.640 0.000 0.000 0.225 105 D C -0.123 176.011 176.300 -0.277 0.000 1.124 105 D CA -0.360 53.395 54.000 -0.408 0.000 0.938 105 D CB 0.183 40.686 40.800 -0.495 0.000 1.014 105 D HN 0.566 nan 8.370 nan 0.000 0.517 106 N N 2.248 120.781 118.700 -0.279 0.000 2.581 106 N HA 0.022 4.763 4.740 0.000 0.000 0.230 106 N C 1.527 176.923 175.510 -0.191 0.000 1.310 106 N CA 0.513 53.431 53.050 -0.220 0.000 0.886 106 N CB 0.248 38.589 38.487 -0.244 0.000 1.205 106 N HN 0.684 nan 8.380 nan 0.000 0.488 107 G N 0.791 109.483 108.800 -0.180 0.000 2.343 107 G HA2 -0.408 3.552 3.960 0.000 0.000 0.264 107 G HA3 -0.408 3.552 3.960 0.000 0.000 0.264 107 G C 1.076 175.925 174.900 -0.085 0.000 0.989 107 G CA 1.229 46.257 45.100 -0.121 0.000 0.627 107 G HN 0.468 nan 8.290 nan 0.000 0.549 108 E N -0.036 120.097 120.200 -0.111 0.000 2.206 108 E HA 0.343 4.694 4.350 0.000 0.000 0.195 108 E C 0.747 177.398 176.600 0.086 0.000 0.935 108 E CA 1.350 57.744 56.400 -0.011 0.000 0.875 108 E CB 0.319 30.030 29.700 0.019 0.000 0.841 108 E HN 1.021 nan 8.360 nan 0.000 0.477 109 H N -4.005 115.091 119.070 0.043 0.000 2.969 109 H HA 0.325 4.882 4.556 0.000 0.000 0.304 109 H C -1.212 174.206 175.328 0.150 0.000 1.400 109 H CA -1.160 54.980 56.048 0.153 0.000 1.182 109 H CB -0.499 29.346 29.762 0.138 0.000 1.865 109 H HN -0.203 nan 8.280 nan 0.000 0.512 110 F N 0.830 120.862 119.950 0.136 0.000 2.496 110 F HA 0.509 5.036 4.527 0.000 0.000 0.344 110 F C 1.118 177.017 175.800 0.165 0.000 1.155 110 F CA 0.469 58.517 58.000 0.079 0.000 1.302 110 F CB 1.208 40.250 39.000 0.070 0.000 1.159 110 F HN 0.634 nan 8.300 nan 0.000 0.595 111 S N 0.548 116.380 115.700 0.220 0.000 2.564 111 S HA 0.912 5.383 4.470 0.000 0.000 0.274 111 S C -1.272 173.395 174.600 0.113 0.000 1.124 111 S CA -0.285 58.017 58.200 0.170 0.000 0.869 111 S CB 1.460 64.705 63.200 0.076 0.000 1.105 111 S HN 0.987 nan 8.310 nan 0.000 0.472 112 A N 2.565 125.437 122.820 0.087 0.000 2.587 112 A HA 0.819 5.139 4.320 0.000 0.000 0.293 112 A C -1.829 175.768 177.584 0.021 0.000 1.087 112 A CA -0.828 51.239 52.037 0.050 0.000 0.692 112 A CB 1.334 20.363 19.000 0.049 0.000 1.291 112 A HN 0.589 nan 8.150 nan 0.000 0.407 113 K N 0.541 120.944 120.400 0.006 0.000 2.227 113 K HA 0.737 5.058 4.320 0.000 0.000 0.280 113 K C -0.223 176.358 176.600 -0.032 0.000 1.041 113 K CA 0.445 56.727 56.287 -0.009 0.000 0.905 113 K CB 1.646 34.144 32.500 -0.004 0.000 1.068 113 K HN 1.026 nan 8.250 nan 0.000 0.470 114 A N 2.133 124.911 122.820 -0.071 0.000 2.454 114 A HA 0.563 4.884 4.320 0.000 0.000 0.302 114 A C -1.325 176.163 177.584 -0.159 0.000 1.079 114 A CA -0.693 51.270 52.037 -0.123 0.000 0.731 114 A CB 1.216 20.105 19.000 -0.185 0.000 1.299 114 A HN 0.712 nan 8.150 nan 0.000 0.413 115 E N 1.492 121.608 120.200 -0.141 0.000 2.155 115 E HA 0.433 4.783 4.350 0.000 0.000 0.264 115 E C -1.604 174.939 176.600 -0.094 0.000 0.886 115 E CA -0.421 55.928 56.400 -0.085 0.000 0.752 115 E CB 0.744 30.436 29.700 -0.014 0.000 1.133 115 E HN 0.603 nan 8.360 nan 0.000 0.414 116 Y N 3.900 124.208 120.300 0.014 0.000 2.717 116 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 116 Y C 1.257 177.165 175.900 0.014 0.000 1.217 116 Y CA 1.482 59.588 58.100 0.010 0.000 1.506 116 Y CB 0.345 38.809 38.460 0.006 0.000 1.268 116 Y HN 0.678 nan 8.280 nan 0.000 0.561 117 L N 0.000 121.338 121.223 0.191 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.911 54.840 0.119 0.000 0.813 117 L CB 0.000 42.123 42.059 0.106 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502