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 3fgv_1_A DATA FIRST_RESID 13 DATA SEQUENCE REVVIVKSTP QRGKFNAFAE LVGKLVSETR DFPGCLGAYL XLAPERNEQV DATA SEQUENCE VXHIWETPDA LEAYLTWRAD RGDFLEINEY LEVEQDFKTY QLA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.388 176.300 0.146 0.000 0.893 13 R CA 0.000 56.171 56.100 0.118 0.000 0.921 13 R CB 0.000 30.353 30.300 0.089 0.000 0.687 14 E N 1.654 121.981 120.200 0.213 0.000 2.277 14 E HA 0.632 4.985 4.350 0.004 0.000 0.266 14 E C -1.344 175.447 176.600 0.319 0.000 0.901 14 E CA -0.887 55.660 56.400 0.245 0.000 0.782 14 E CB 2.299 32.142 29.700 0.237 0.000 1.228 14 E HN 0.238 nan 8.360 nan 0.000 0.424 15 V N 3.219 123.308 119.914 0.293 0.000 2.656 15 V HA 0.391 4.513 4.120 0.004 0.000 0.307 15 V C -0.588 175.677 176.094 0.286 0.000 1.051 15 V CA -0.829 61.639 62.300 0.279 0.000 0.893 15 V CB 1.862 33.778 31.823 0.155 0.000 0.999 15 V HN 0.489 nan 8.190 nan 0.000 0.426 16 V N 5.648 125.678 119.914 0.193 0.000 2.513 16 V HA 0.556 4.679 4.120 0.004 0.000 0.299 16 V C -0.322 175.649 176.094 -0.205 0.000 1.035 16 V CA -0.438 61.814 62.300 -0.080 0.000 0.889 16 V CB 1.868 33.569 31.823 -0.204 0.000 0.988 16 V HN 0.673 nan 8.190 nan 0.000 0.440 17 I N 4.711 125.197 120.570 -0.140 0.000 2.418 17 I HA 0.519 4.691 4.170 0.004 0.000 0.287 17 I C -0.912 175.106 176.117 -0.166 0.000 1.008 17 I CA -0.746 60.489 61.300 -0.109 0.000 1.104 17 I CB 2.050 40.072 38.000 0.036 0.000 1.264 17 I HN 0.257 nan 8.210 nan 0.000 0.438 18 V N 6.364 126.200 119.914 -0.130 0.000 2.444 18 V HA 0.377 4.500 4.120 0.004 0.000 0.294 18 V C -0.249 175.885 176.094 0.067 0.000 1.022 18 V CA -0.875 61.412 62.300 -0.022 0.000 0.850 18 V CB 1.680 33.539 31.823 0.060 0.000 0.992 18 V HN 0.633 nan 8.190 nan 0.000 0.426 19 K N 2.868 123.322 120.400 0.089 0.000 2.235 19 K HA 0.696 5.019 4.320 0.004 0.000 0.266 19 K C -0.508 176.155 176.600 0.106 0.000 0.980 19 K CA -0.305 56.040 56.287 0.096 0.000 0.849 19 K CB 1.806 34.353 32.500 0.079 0.000 1.098 19 K HN 0.625 nan 8.250 nan 0.000 0.445 20 S N 1.168 116.936 115.700 0.113 0.000 2.503 20 S HA 0.383 4.856 4.470 0.004 0.000 0.301 20 S C -0.560 174.047 174.600 0.010 0.000 1.087 20 S CA -0.743 57.488 58.200 0.052 0.000 1.042 20 S CB 1.739 64.997 63.200 0.097 0.000 1.043 20 S HN 0.453 nan 8.310 nan 0.000 0.489 21 T N 4.638 119.156 114.554 -0.059 0.000 2.977 21 T HA 0.398 4.751 4.350 0.004 0.000 0.346 21 T C -2.712 171.923 174.700 -0.109 0.000 1.140 21 T CA -1.319 60.768 62.100 -0.023 0.000 1.040 21 T CB 1.027 69.899 68.868 0.006 0.000 1.046 21 T HN 0.247 nan 8.240 nan 0.000 0.494 22 P HA 0.162 nan 4.420 nan 0.000 0.272 22 P C 0.024 177.314 177.300 -0.017 0.000 1.223 22 P CA -0.464 62.541 63.100 -0.160 0.000 0.784 22 P CB 0.520 32.189 31.700 -0.051 0.000 0.923 23 Q N 0.976 120.763 119.800 -0.022 0.000 2.386 23 Q HA -0.010 4.332 4.340 0.004 0.000 0.282 23 Q C 0.624 176.657 176.000 0.055 0.000 1.050 23 Q CA 0.172 55.979 55.803 0.008 0.000 0.918 23 Q CB 0.269 28.996 28.738 -0.018 0.000 1.266 23 Q HN 0.313 nan 8.270 nan 0.000 0.423 24 R N 0.776 121.302 120.500 0.043 0.000 2.494 24 R HA -0.049 4.293 4.340 0.004 0.000 0.291 24 R C 0.670 177.008 176.300 0.064 0.000 0.953 24 R CA 1.267 57.399 56.100 0.054 0.000 1.098 24 R CB -0.344 29.973 30.300 0.029 0.000 0.911 24 R HN 0.926 nan 8.270 nan 0.000 0.407 25 G N 3.622 112.475 108.800 0.089 0.000 2.179 25 G HA2 -0.303 3.659 3.960 0.004 0.000 0.260 25 G HA3 -0.303 3.659 3.960 0.004 0.000 0.260 25 G C 0.372 175.351 174.900 0.133 0.000 0.977 25 G CA 0.613 45.769 45.100 0.094 0.000 0.641 25 G HN 0.676 nan 8.290 nan 0.000 0.533 26 K N -0.748 119.756 120.400 0.173 0.000 2.478 26 K HA 0.387 4.709 4.320 0.004 0.000 0.205 26 K C 1.383 178.152 176.600 0.281 0.000 1.033 26 K CA -0.459 55.967 56.287 0.232 0.000 1.091 26 K CB 0.273 32.919 32.500 0.242 0.000 0.844 26 K HN 0.253 nan 8.250 nan 0.000 0.507 27 F N 2.760 122.797 119.950 0.145 0.000 2.075 27 F HA -0.213 4.315 4.527 0.003 0.000 0.297 27 F C 1.737 177.635 175.800 0.163 0.000 1.113 27 F CA 1.725 59.819 58.000 0.157 0.000 1.218 27 F CB 0.100 39.162 39.000 0.103 0.000 0.984 27 F HN 0.088 nan 8.300 nan 0.000 0.472 28 N N 0.543 119.427 118.700 0.307 0.000 2.188 28 N HA -0.112 4.630 4.740 0.004 0.000 0.184 28 N C 1.972 177.516 175.510 0.057 0.000 1.018 28 N CA 1.236 54.391 53.050 0.176 0.000 0.858 28 N CB -0.673 37.931 38.487 0.196 0.000 0.989 28 N HN 0.401 nan 8.380 nan 0.000 0.426 29 A N 0.811 123.693 122.820 0.104 0.000 1.902 29 A HA -0.140 4.183 4.320 0.004 0.000 0.217 29 A C 2.051 179.598 177.584 -0.062 0.000 1.181 29 A CA 0.922 53.000 52.037 0.068 0.000 0.623 29 A CB -0.877 18.256 19.000 0.222 0.000 0.818 29 A HN 0.268 nan 8.150 nan 0.000 0.443 30 F N 0.970 120.828 119.950 -0.152 0.000 2.186 30 F HA -0.013 4.518 4.527 0.007 0.000 0.299 30 F C 2.498 178.127 175.800 -0.286 0.000 1.090 30 F CA 0.891 58.724 58.000 -0.277 0.000 1.307 30 F CB -0.481 38.409 39.000 -0.184 0.000 1.019 30 F HN 0.245 nan 8.300 nan 0.000 0.489 31 A N 0.103 122.701 122.820 -0.371 0.000 1.940 31 A HA -0.210 4.112 4.320 0.004 0.000 0.219 31 A C 2.169 179.555 177.584 -0.330 0.000 1.176 31 A CA 1.923 53.729 52.037 -0.385 0.000 0.631 31 A CB -0.823 18.026 19.000 -0.251 0.000 0.814 31 A HN 0.551 nan 8.150 nan 0.000 0.446 32 E N -0.578 119.471 120.200 -0.252 0.000 2.072 32 E HA -0.160 4.193 4.350 0.004 0.000 0.191 32 E C 2.071 178.501 176.600 -0.283 0.000 0.985 32 E CA 1.124 57.401 56.400 -0.205 0.000 0.801 32 E CB -0.284 29.337 29.700 -0.131 0.000 0.750 32 E HN 0.666 nan 8.360 nan 0.000 0.452 33 L N 0.764 121.745 121.223 -0.404 0.000 1.994 33 L HA -0.149 4.194 4.340 0.004 0.000 0.208 33 L C 2.502 179.072 176.870 -0.499 0.000 1.071 33 L CA 1.044 55.610 54.840 -0.458 0.000 0.745 33 L CB -0.186 41.511 42.059 -0.604 0.000 0.892 33 L HN 0.006 nan 8.230 nan 0.000 0.431 34 V N 0.072 119.553 119.914 -0.723 0.000 2.626 34 V HA -0.136 3.987 4.120 0.004 0.000 0.252 34 V C 2.391 178.287 176.094 -0.331 0.000 1.067 34 V CA 1.711 63.648 62.300 -0.605 0.000 1.081 34 V CB -0.461 30.833 31.823 -0.881 0.000 0.686 34 V HN 0.673 nan 8.190 nan 0.000 0.468 35 G N -0.383 108.242 108.800 -0.290 0.000 2.442 35 G HA2 -0.272 3.691 3.960 0.004 0.000 0.219 35 G HA3 -0.272 3.691 3.960 0.004 0.000 0.219 35 G C 1.628 176.446 174.900 -0.136 0.000 1.141 35 G CA 0.987 45.985 45.100 -0.170 0.000 0.763 35 G HN 0.519 nan 8.290 nan 0.000 0.554 36 K N -0.121 120.179 120.400 -0.167 0.000 2.057 36 K HA 0.097 4.419 4.320 0.004 0.000 0.206 36 K C 2.487 179.010 176.600 -0.128 0.000 1.050 36 K CA 0.693 56.901 56.287 -0.131 0.000 0.935 36 K CB -0.260 32.154 32.500 -0.144 0.000 0.715 36 K HN 0.281 nan 8.250 nan 0.000 0.439 37 L N 0.596 121.688 121.223 -0.219 0.000 2.093 37 L HA -0.161 4.182 4.340 0.004 0.000 0.208 37 L C 2.330 179.218 176.870 0.031 0.000 1.085 37 L CA 0.765 55.452 54.840 -0.255 0.000 0.755 37 L CB -0.538 41.214 42.059 -0.510 0.000 0.904 37 L HN -0.029 nan 8.230 nan 0.000 0.435 38 V N -0.791 119.132 119.914 0.014 0.000 2.343 38 V HA -0.255 3.868 4.120 0.004 0.000 0.247 38 V C 2.590 178.705 176.094 0.035 0.000 1.051 38 V CA 1.961 64.301 62.300 0.067 0.000 1.036 38 V CB -0.337 31.503 31.823 0.028 0.000 0.654 38 V HN 0.371 nan 8.190 nan 0.000 0.451 39 S N -0.480 115.223 115.700 0.005 0.000 2.368 39 S HA -0.216 4.256 4.470 0.004 0.000 0.225 39 S C 1.913 176.546 174.600 0.055 0.000 1.030 39 S CA 1.564 59.765 58.200 0.002 0.000 0.999 39 S CB -0.258 62.934 63.200 -0.013 0.000 0.844 39 S HN 0.702 nan 8.310 nan 0.000 0.459 40 E N 0.590 120.866 120.200 0.126 0.000 2.077 40 E HA -0.114 4.239 4.350 0.004 0.000 0.193 40 E C 2.156 178.922 176.600 0.278 0.000 0.989 40 E CA 1.543 58.093 56.400 0.251 0.000 0.800 40 E CB -0.315 29.638 29.700 0.422 0.000 0.746 40 E HN 0.416 nan 8.360 nan 0.000 0.452 41 T N 0.851 115.566 114.554 0.269 0.000 2.746 41 T HA -0.179 4.174 4.350 0.004 0.000 0.267 41 T C 1.812 176.467 174.700 -0.076 0.000 1.039 41 T CA 1.234 63.397 62.100 0.105 0.000 1.142 41 T CB -0.198 68.684 68.868 0.023 0.000 0.866 41 T HN 0.138 nan 8.240 nan 0.000 0.444 42 R N 1.088 121.538 120.500 -0.083 0.000 2.103 42 R HA -0.146 4.197 4.340 0.004 0.000 0.242 42 R C 0.866 177.073 176.300 -0.155 0.000 1.142 42 R CA 1.841 57.839 56.100 -0.170 0.000 0.960 42 R CB -0.110 30.102 30.300 -0.147 0.000 0.858 42 R HN 0.266 nan 8.270 nan 0.000 0.439 43 D N -0.757 119.603 120.400 -0.066 0.000 2.368 43 D HA 0.009 4.652 4.640 0.004 0.000 0.218 43 D C -0.456 175.812 176.300 -0.053 0.000 1.112 43 D CA -0.087 53.872 54.000 -0.068 0.000 0.834 43 D CB -0.033 40.738 40.800 -0.049 0.000 0.953 43 D HN 0.072 nan 8.370 nan 0.000 0.505 44 F N 3.088 122.943 119.950 -0.159 0.000 2.471 44 F HA 0.193 4.724 4.527 0.005 0.000 0.353 44 F C -1.747 173.986 175.800 -0.112 0.000 1.113 44 F CA -2.034 55.871 58.000 -0.158 0.000 1.262 44 F CB 0.565 39.502 39.000 -0.105 0.000 1.146 44 F HN -0.193 nan 8.300 nan 0.000 0.578 45 P HA 0.124 nan 4.420 nan 0.000 0.261 45 P C 0.417 177.754 177.300 0.060 0.000 1.183 45 P CA 1.196 64.120 63.100 -0.294 0.000 0.761 45 P CB 0.469 31.916 31.700 -0.422 0.000 0.785 46 G N 1.858 110.686 108.800 0.046 0.000 2.195 46 G HA2 -0.260 3.702 3.960 0.004 0.000 0.246 46 G HA3 -0.260 3.702 3.960 0.004 0.000 0.246 46 G C 0.254 175.141 174.900 -0.022 0.000 0.984 46 G CA -0.038 45.149 45.100 0.145 0.000 0.633 46 G HN 0.795 nan 8.290 nan 0.000 0.525 47 C N 1.696 120.803 119.300 -0.322 0.000 2.482 47 C HA 0.656 5.119 4.460 0.004 0.000 0.378 47 C C 2.077 176.778 174.990 -0.482 0.000 1.284 47 C CA -0.080 58.402 59.018 -0.893 0.000 1.826 47 C CB -0.661 26.490 27.740 -0.982 0.000 2.473 47 C HN 0.401 nan 8.230 nan 0.000 0.562 48 L N 5.328 126.282 121.223 -0.450 0.000 2.567 48 L HA 0.353 4.695 4.340 0.004 0.000 0.225 48 L C 1.268 177.999 176.870 -0.231 0.000 1.119 48 L CA 0.590 55.280 54.840 -0.250 0.000 0.871 48 L CB -0.422 41.544 42.059 -0.155 0.000 1.036 48 L HN 0.938 nan 8.230 nan 0.000 0.459 49 G N -0.283 108.325 108.800 -0.321 0.000 2.429 49 G HA2 0.565 4.528 3.960 0.004 0.000 0.300 49 G HA3 0.565 4.528 3.960 0.004 0.000 0.300 49 G C -2.064 172.611 174.900 -0.375 0.000 1.598 49 G CA 0.037 44.937 45.100 -0.334 0.000 0.863 49 G HN 0.012 nan 8.290 nan 0.000 0.614 50 A N 0.455 122.943 122.820 -0.554 0.000 2.455 50 A HA 0.907 5.229 4.320 0.004 0.000 0.300 50 A C -1.793 175.468 177.584 -0.538 0.000 1.040 50 A CA -0.701 51.144 52.037 -0.321 0.000 0.697 50 A CB 1.353 20.271 19.000 -0.136 0.000 1.265 50 A HN 1.130 nan 8.150 nan 0.000 0.407 51 Y N 1.110 121.419 120.300 0.015 0.000 2.457 51 Y HA 0.637 5.190 4.550 0.004 0.000 0.343 51 Y C -0.223 175.685 175.900 0.013 0.000 0.994 51 Y CA -0.768 57.332 58.100 0.000 0.000 1.031 51 Y CB 2.129 40.579 38.460 -0.018 0.000 1.246 51 Y HN 0.768 nan 8.280 nan 0.000 0.449 55 A N 2.753 125.739 122.820 0.276 0.000 3.082 55 A HA 0.647 4.969 4.320 0.004 0.000 0.328 55 A C -2.034 175.535 177.584 -0.026 0.000 1.089 55 A CA -1.124 50.980 52.037 0.112 0.000 0.802 55 A CB 0.427 19.478 19.000 0.084 0.000 1.138 55 A HN 0.465 nan 8.150 nan 0.000 0.474 56 P HA -0.241 nan 4.420 nan 0.000 0.216 56 P C 1.220 178.222 177.300 -0.497 0.000 1.150 56 P CA 1.672 64.214 63.100 -0.930 0.000 0.843 56 P CB 0.238 31.502 31.700 -0.727 0.000 0.787 57 E N 0.987 121.042 120.200 -0.240 0.000 2.268 57 E HA -0.165 4.187 4.350 0.004 0.000 0.195 57 E C 1.570 178.114 176.600 -0.095 0.000 0.995 57 E CA 0.928 57.242 56.400 -0.144 0.000 0.836 57 E CB -0.565 29.084 29.700 -0.087 0.000 0.763 57 E HN 0.312 nan 8.360 nan 0.000 0.491 58 R N 0.481 120.939 120.500 -0.069 0.000 2.334 58 R HA 0.082 4.424 4.340 0.004 0.000 0.216 58 R C 0.149 176.461 176.300 0.020 0.000 0.905 58 R CA 0.279 56.371 56.100 -0.013 0.000 1.064 58 R CB -0.322 29.988 30.300 0.017 0.000 1.046 58 R HN 0.058 nan 8.270 nan 0.000 0.508 59 N N 2.445 121.137 118.700 -0.014 0.000 2.714 59 N HA -0.203 4.539 4.740 0.004 0.000 0.252 59 N C -1.426 174.246 175.510 0.271 0.000 1.014 59 N CA 0.899 54.026 53.050 0.128 0.000 0.735 59 N CB -0.720 37.826 38.487 0.099 0.000 0.924 59 N HN 0.411 nan 8.380 nan 0.000 0.540 60 E N 0.351 120.756 120.200 0.342 0.000 2.234 60 E HA 0.387 4.739 4.350 0.004 0.000 0.266 60 E C -0.743 176.064 176.600 0.344 0.000 0.877 60 E CA -0.637 55.922 56.400 0.266 0.000 0.758 60 E CB 1.432 31.225 29.700 0.156 0.000 1.170 60 E HN 0.260 nan 8.360 nan 0.000 0.415 61 Q N 1.371 121.309 119.800 0.230 0.000 2.356 61 Q HA 0.582 4.925 4.340 0.004 0.000 0.270 61 Q C -1.208 174.883 176.000 0.153 0.000 1.058 61 Q CA -0.894 55.018 55.803 0.183 0.000 0.802 61 Q CB 3.013 31.838 28.738 0.145 0.000 1.303 61 Q HN 0.220 nan 8.270 nan 0.000 0.444 62 V N 2.297 122.283 119.914 0.120 0.000 2.588 62 V HA 0.516 4.638 4.120 0.004 0.000 0.304 62 V C -0.250 175.893 176.094 0.083 0.000 1.042 62 V CA -0.640 61.715 62.300 0.091 0.000 0.877 62 V CB 1.914 33.774 31.823 0.062 0.000 0.996 62 V HN 0.566 nan 8.190 nan 0.000 0.425 66 I N 1.235 121.689 120.570 -0.194 0.000 2.441 66 I HA 0.406 4.578 4.170 0.004 0.000 0.295 66 I C -1.045 174.701 176.117 -0.619 0.000 0.994 66 I CA -0.469 60.715 61.300 -0.193 0.000 1.144 66 I CB 1.337 39.293 38.000 -0.075 0.000 1.314 66 I HN 0.455 nan 8.210 nan 0.000 0.445 67 W N 3.721 125.062 121.300 0.069 0.000 2.739 67 W HA 0.377 5.040 4.660 0.004 0.000 0.331 67 W C 1.040 177.587 176.519 0.047 0.000 1.049 67 W CA -0.468 56.908 57.345 0.053 0.000 1.234 67 W CB 1.455 30.960 29.460 0.076 0.000 1.404 67 W HN 0.478 nan 8.180 nan 0.000 0.477 68 E N 1.133 121.452 120.200 0.199 0.000 2.153 68 E HA -0.086 4.266 4.350 0.004 0.000 0.194 68 E C 0.732 177.422 176.600 0.149 0.000 0.988 68 E CA 1.519 57.995 56.400 0.126 0.000 0.811 68 E CB 0.234 29.982 29.700 0.080 0.000 0.746 68 E HN 0.334 nan 8.360 nan 0.000 0.466 69 T N -5.177 109.499 114.554 0.202 0.000 2.868 69 T HA 0.392 4.745 4.350 0.004 0.000 0.306 69 T C -2.395 172.406 174.700 0.169 0.000 1.224 69 T CA -1.756 60.437 62.100 0.154 0.000 1.012 69 T CB 1.699 70.634 68.868 0.111 0.000 1.221 69 T HN -0.322 nan 8.240 nan 0.000 0.499 70 P HA -0.029 nan 4.420 nan 0.000 0.218 70 P C 0.880 178.208 177.300 0.048 0.000 1.148 70 P CA 0.948 64.094 63.100 0.078 0.000 0.822 70 P CB 0.011 31.747 31.700 0.060 0.000 0.784 71 D N -0.461 119.976 120.400 0.061 0.000 2.104 71 D HA -0.151 4.491 4.640 0.004 0.000 0.194 71 D C 2.053 178.392 176.300 0.064 0.000 0.994 71 D CA 1.748 55.779 54.000 0.052 0.000 0.830 71 D CB -0.858 39.976 40.800 0.056 0.000 0.959 71 D HN 0.054 nan 8.370 nan 0.000 0.452 72 A N 0.643 123.533 122.820 0.118 0.000 1.902 72 A HA -0.139 4.184 4.320 0.004 0.000 0.217 72 A C 2.153 179.757 177.584 0.033 0.000 1.181 72 A CA 1.138 53.292 52.037 0.195 0.000 0.623 72 A CB -0.770 18.442 19.000 0.353 0.000 0.818 72 A HN 0.256 nan 8.150 nan 0.000 0.443 73 L N -0.008 121.114 121.223 -0.169 0.000 2.012 73 L HA -0.170 4.172 4.340 0.004 0.000 0.210 73 L C 2.247 178.903 176.870 -0.357 0.000 1.073 73 L CA 2.913 57.313 54.840 -0.732 0.000 0.748 73 L CB -0.744 40.977 42.059 -0.565 0.000 0.891 73 L HN 0.458 nan 8.230 nan 0.000 0.431 74 E N -0.128 119.984 120.200 -0.147 0.000 2.106 74 E HA -0.137 4.216 4.350 0.004 0.000 0.192 74 E C 2.076 178.644 176.600 -0.054 0.000 0.984 74 E CA 1.427 57.774 56.400 -0.088 0.000 0.806 74 E CB -0.403 29.271 29.700 -0.043 0.000 0.750 74 E HN 0.564 nan 8.360 nan 0.000 0.458 75 A N -0.212 122.615 122.820 0.012 0.000 1.902 75 A HA -0.193 4.130 4.320 0.004 0.000 0.217 75 A C 2.238 179.903 177.584 0.135 0.000 1.181 75 A CA 1.623 53.723 52.037 0.105 0.000 0.623 75 A CB -1.068 18.036 19.000 0.173 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.443 76 Y N 0.672 120.886 120.300 -0.143 0.000 2.145 76 Y HA -0.168 4.384 4.550 0.004 0.000 0.286 76 Y C 1.887 177.593 175.900 -0.323 0.000 1.145 76 Y CA 1.920 59.701 58.100 -0.532 0.000 1.148 76 Y CB -0.384 37.535 38.460 -0.902 0.000 0.981 76 Y HN 0.206 nan 8.280 nan 0.000 0.507 77 L N -0.763 120.212 121.223 -0.412 0.000 2.083 77 L HA -0.214 4.129 4.340 0.004 0.000 0.209 77 L C 2.330 178.999 176.870 -0.335 0.000 1.083 77 L CA 1.737 56.314 54.840 -0.439 0.000 0.752 77 L CB -0.970 40.945 42.059 -0.241 0.000 0.899 77 L HN 0.220 nan 8.230 nan 0.000 0.433 78 T N -1.218 113.224 114.554 -0.186 0.000 2.737 78 T HA -0.241 4.112 4.350 0.004 0.000 0.265 78 T C 1.372 176.018 174.700 -0.091 0.000 1.038 78 T CA 1.514 63.547 62.100 -0.111 0.000 1.144 78 T CB -0.380 68.468 68.868 -0.033 0.000 0.866 78 T HN 0.542 nan 8.240 nan 0.000 0.434 79 W N 3.378 124.531 121.300 -0.244 0.000 2.358 79 W HA -0.183 4.479 4.660 0.004 0.000 0.303 79 W C 2.386 178.711 176.519 -0.324 0.000 1.208 79 W CA 1.416 58.646 57.345 -0.191 0.000 1.274 79 W CB -0.125 29.305 29.460 -0.051 0.000 1.138 79 W HN 0.193 nan 8.180 nan 0.000 0.515 80 R N 0.211 120.335 120.500 -0.627 0.000 2.240 80 R HA 0.206 4.549 4.340 0.004 0.000 0.203 80 R C 2.006 177.897 176.300 -0.681 0.000 1.011 80 R CA 1.032 56.469 56.100 -1.104 0.000 1.007 80 R CB -0.989 28.336 30.300 -1.624 0.000 0.911 80 R HN 0.118 nan 8.270 nan 0.000 0.468 81 A N 1.854 124.400 122.820 -0.456 0.000 1.908 81 A HA -0.169 4.154 4.320 0.004 0.000 0.218 81 A C 1.141 178.597 177.584 -0.214 0.000 1.181 81 A CA 1.820 53.682 52.037 -0.291 0.000 0.627 81 A CB -0.234 18.633 19.000 -0.222 0.000 0.818 81 A HN 0.371 nan 8.150 nan 0.000 0.445 82 D N -1.072 119.192 120.400 -0.226 0.000 2.402 82 D HA 0.133 4.776 4.640 0.004 0.000 0.216 82 D C 0.098 176.303 176.300 -0.158 0.000 1.128 82 D CA -0.042 53.864 54.000 -0.156 0.000 0.833 82 D CB 0.133 40.855 40.800 -0.130 0.000 0.971 82 D HN 0.381 nan 8.370 nan 0.000 0.503 83 R N 0.141 120.510 120.500 -0.218 0.000 2.340 83 R HA 0.331 4.674 4.340 0.004 0.000 0.300 83 R C 1.577 177.854 176.300 -0.039 0.000 1.069 83 R CA -0.158 55.839 56.100 -0.173 0.000 0.984 83 R CB 1.036 31.154 30.300 -0.302 0.000 1.003 83 R HN -0.047 nan 8.270 nan 0.000 0.459 84 G N 2.581 111.361 108.800 -0.033 0.000 2.440 84 G HA2 -0.328 3.634 3.960 0.004 0.000 0.218 84 G HA3 -0.328 3.634 3.960 0.004 0.000 0.218 84 G C 0.969 175.870 174.900 0.002 0.000 1.154 84 G CA 1.100 46.195 45.100 -0.008 0.000 0.767 84 G HN 0.782 nan 8.290 nan 0.000 0.552 85 D N 0.500 120.889 120.400 -0.018 0.000 2.144 85 D HA -0.104 4.539 4.640 0.004 0.000 0.200 85 D C 2.042 178.249 176.300 -0.155 0.000 0.978 85 D CA 0.604 54.546 54.000 -0.096 0.000 0.833 85 D CB -0.868 39.842 40.800 -0.151 0.000 0.961 85 D HN 0.357 nan 8.370 nan 0.000 0.470 86 F N 0.703 120.612 119.950 -0.070 0.000 2.146 86 F HA 0.074 4.603 4.527 0.003 0.000 0.298 86 F C 2.518 178.312 175.800 -0.011 0.000 1.096 86 F CA 0.707 58.680 58.000 -0.045 0.000 1.275 86 F CB -0.341 38.594 39.000 -0.108 0.000 1.008 86 F HN -0.100 nan 8.300 nan 0.000 0.480 87 L N -0.232 121.072 121.223 0.135 0.000 2.201 87 L HA -0.193 4.150 4.340 0.004 0.000 0.212 87 L C 2.353 179.281 176.870 0.096 0.000 1.105 87 L CA 1.184 56.077 54.840 0.088 0.000 0.775 87 L CB -0.611 41.473 42.059 0.042 0.000 0.913 87 L HN 0.195 nan 8.230 nan 0.000 0.440 88 E N 1.081 121.332 120.200 0.085 0.000 2.209 88 E HA -0.264 4.089 4.350 0.004 0.000 0.196 88 E C 2.162 178.897 176.600 0.225 0.000 0.993 88 E CA 1.427 57.905 56.400 0.130 0.000 0.819 88 E CB -0.082 29.665 29.700 0.077 0.000 0.745 88 E HN 0.623 nan 8.360 nan 0.000 0.477 89 I N -0.080 120.606 120.570 0.193 0.000 2.315 89 I HA -0.300 3.873 4.170 0.004 0.000 0.251 89 I C 1.736 178.021 176.117 0.281 0.000 1.125 89 I CA 1.546 63.039 61.300 0.321 0.000 1.392 89 I CB -0.589 37.630 38.000 0.366 0.000 1.065 89 I HN 0.012 nan 8.210 nan 0.000 0.424 90 N N 1.118 119.928 118.700 0.185 0.000 2.149 90 N HA -0.218 4.525 4.740 0.004 0.000 0.188 90 N C 1.712 177.278 175.510 0.093 0.000 1.019 90 N CA 1.785 54.900 53.050 0.109 0.000 0.857 90 N CB -0.200 38.331 38.487 0.073 0.000 0.997 90 N HN 0.541 nan 8.380 nan 0.000 0.426 91 E N -0.507 119.776 120.200 0.138 0.000 2.338 91 E HA -0.087 4.265 4.350 0.004 0.000 0.197 91 E C 0.639 177.168 176.600 -0.118 0.000 1.007 91 E CA 0.766 57.173 56.400 0.011 0.000 0.849 91 E CB -0.079 29.605 29.700 -0.026 0.000 0.774 91 E HN 0.510 nan 8.360 nan 0.000 0.506 92 Y N -1.077 119.220 120.300 -0.005 0.000 2.445 92 Y HA 0.296 4.849 4.550 0.003 0.000 0.247 92 Y C 0.322 176.104 175.900 -0.196 0.000 1.129 92 Y CA -0.223 57.850 58.100 -0.045 0.000 1.251 92 Y CB 0.619 39.129 38.460 0.083 0.000 1.176 92 Y HN -0.131 nan 8.280 nan 0.000 0.522 93 L N 0.146 121.327 121.223 -0.071 0.000 2.334 93 L HA 0.281 4.623 4.340 0.004 0.000 0.275 93 L C 1.324 178.145 176.870 -0.082 0.000 1.036 93 L CA -0.286 54.456 54.840 -0.164 0.000 0.807 93 L CB 1.975 43.914 42.059 -0.200 0.000 1.231 93 L HN 0.054 nan 8.230 nan 0.000 0.438 94 E N 1.320 121.475 120.200 -0.075 0.000 2.072 94 E HA -0.067 4.286 4.350 0.004 0.000 0.190 94 E C 0.060 176.645 176.600 -0.026 0.000 0.982 94 E CA 0.784 57.162 56.400 -0.037 0.000 0.803 94 E CB 0.562 30.249 29.700 -0.022 0.000 0.755 94 E HN 0.481 nan 8.360 nan 0.000 0.453 95 V N -2.122 117.777 119.914 -0.026 0.000 3.160 95 V HA 0.385 4.507 4.120 0.004 0.000 0.310 95 V C -0.391 175.699 176.094 -0.006 0.000 1.181 95 V CA -1.213 61.082 62.300 -0.009 0.000 1.047 95 V CB 1.504 33.328 31.823 0.001 0.000 1.068 95 V HN 0.060 nan 8.190 nan 0.000 0.441 96 E N 0.725 120.930 120.200 0.009 0.000 2.442 96 E HA 0.108 4.460 4.350 0.004 0.000 0.262 96 E C -0.089 176.536 176.600 0.042 0.000 1.004 96 E CA -0.018 56.397 56.400 0.024 0.000 0.928 96 E CB 0.528 30.242 29.700 0.025 0.000 0.937 96 E HN 0.723 nan 8.360 nan 0.000 0.446 97 Q N 2.070 121.912 119.800 0.070 0.000 2.392 97 Q HA -0.010 4.332 4.340 0.004 0.000 0.262 97 Q C -0.524 175.554 176.000 0.131 0.000 1.003 97 Q CA 0.178 56.046 55.803 0.109 0.000 0.888 97 Q CB 0.581 29.421 28.738 0.170 0.000 1.260 97 Q HN 0.412 nan 8.270 nan 0.000 0.435 98 D N 2.060 122.539 120.400 0.130 0.000 2.380 98 D HA 0.142 4.784 4.640 0.004 0.000 0.230 98 D C -1.653 174.759 176.300 0.186 0.000 1.154 98 D CA -0.311 53.770 54.000 0.136 0.000 0.859 98 D CB 0.186 41.044 40.800 0.096 0.000 1.045 98 D HN 0.271 nan 8.370 nan 0.000 0.495 99 F N 3.846 123.828 119.950 0.053 0.000 2.426 99 F HA 0.435 4.963 4.527 0.002 0.000 0.348 99 F C -0.551 175.263 175.800 0.024 0.000 1.124 99 F CA -0.608 57.428 58.000 0.059 0.000 1.008 99 F CB 0.881 39.915 39.000 0.057 0.000 1.139 99 F HN 0.088 nan 8.300 nan 0.000 0.452 100 K N 3.590 123.966 120.400 -0.040 0.000 2.422 100 K HA 0.469 4.792 4.320 0.004 0.000 0.251 100 K C -0.926 175.534 176.600 -0.233 0.000 0.933 100 K CA -0.949 55.288 56.287 -0.084 0.000 0.798 100 K CB 2.300 34.725 32.500 -0.125 0.000 1.238 100 K HN 0.658 nan 8.250 nan 0.000 0.428 101 T N -0.764 113.637 114.554 -0.254 0.000 2.859 101 T HA 0.611 4.964 4.350 0.004 0.000 0.281 101 T C -0.745 173.712 174.700 -0.405 0.000 1.005 101 T CA -0.582 61.427 62.100 -0.152 0.000 1.025 101 T CB 0.515 69.405 68.868 0.037 0.000 0.977 101 T HN 0.389 nan 8.240 nan 0.000 0.458 102 Y N -0.191 120.140 120.300 0.052 0.000 2.581 102 Y HA 0.500 5.052 4.550 0.003 0.000 0.345 102 Y C 0.164 176.100 175.900 0.060 0.000 1.036 102 Y CA -1.301 56.826 58.100 0.046 0.000 1.042 102 Y CB 2.180 40.656 38.460 0.026 0.000 1.289 102 Y HN 0.727 nan 8.280 nan 0.000 0.471 103 Q N 1.784 121.713 119.800 0.216 0.000 2.267 103 Q HA 0.394 4.737 4.340 0.004 0.000 0.255 103 Q C -1.337 174.744 176.000 0.135 0.000 0.923 103 Q CA -0.863 55.029 55.803 0.148 0.000 0.925 103 Q CB 0.995 29.795 28.738 0.103 0.000 1.195 103 Q HN 0.662 nan 8.270 nan 0.000 0.417 104 L N 4.125 125.413 121.223 0.109 0.000 2.361 104 L HA 0.417 4.760 4.340 0.004 0.000 0.278 104 L C -0.441 176.459 176.870 0.050 0.000 1.113 104 L CA 0.428 55.309 54.840 0.069 0.000 0.849 104 L CB 0.394 42.492 42.059 0.065 0.000 1.155 104 L HN 0.781 nan 8.230 nan 0.000 0.452 105 A N 0.000 122.839 122.820 0.032 0.000 2.254 105 A HA 0.000 4.323 4.320 0.004 0.000 0.244 105 A CA 0.000 52.051 52.037 0.024 0.000 0.836 105 A CB 0.000 19.009 19.000 0.016 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486