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 3foj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESITVTELKE KILDANPVNI VDVRTDQETA XGIIPGAETI PXNSIPDNLN DATA SEQUENCE YFNDNETYYI ICKAGGRSAQ VVQYLEQNGV NAVNVEGGXD EFGDEGLEH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.610 176.600 0.016 0.000 1.382 2 E CA 0.000 56.400 56.400 0.001 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 3 S N 0.939 116.662 115.700 0.039 0.000 2.570 3 S HA 0.885 5.356 4.470 0.001 0.000 0.270 3 S C -1.008 173.648 174.600 0.092 0.000 1.149 3 S CA -0.931 57.309 58.200 0.066 0.000 0.837 3 S CB 1.382 64.614 63.200 0.054 0.000 1.124 3 S HN 0.622 nan 8.310 nan 0.000 0.465 4 I N -0.998 119.646 120.570 0.124 0.000 2.994 4 I HA 0.789 4.960 4.170 0.001 0.000 0.306 4 I C -0.164 176.015 176.117 0.103 0.000 1.195 4 I CA -0.951 60.423 61.300 0.122 0.000 1.001 4 I CB 2.048 40.153 38.000 0.175 0.000 1.244 4 I HN 0.825 nan 8.210 nan 0.000 0.437 5 T N 0.388 114.988 114.554 0.076 0.000 2.847 5 T HA 0.331 4.681 4.350 0.001 0.000 0.279 5 T C 1.312 176.057 174.700 0.075 0.000 0.984 5 T CA -0.100 62.039 62.100 0.066 0.000 0.988 5 T CB 1.624 70.516 68.868 0.041 0.000 1.040 5 T HN 0.871 nan 8.240 nan 0.000 0.528 6 V N -1.252 118.710 119.914 0.079 0.000 2.515 6 V HA -0.074 4.046 4.120 0.001 0.000 0.250 6 V C 2.373 178.478 176.094 0.019 0.000 1.058 6 V CA 1.863 64.225 62.300 0.103 0.000 1.064 6 V CB -2.023 29.863 31.823 0.105 0.000 0.675 6 V HN 0.980 nan 8.190 nan 0.000 0.461 7 T N 0.591 115.139 114.554 -0.010 0.000 2.777 7 T HA -0.134 4.217 4.350 0.001 0.000 0.266 7 T C 1.827 176.516 174.700 -0.019 0.000 1.040 7 T CA 2.050 64.128 62.100 -0.036 0.000 1.141 7 T CB -0.298 68.553 68.868 -0.028 0.000 0.868 7 T HN 0.693 nan 8.240 nan 0.000 0.444 8 E N 0.533 120.735 120.200 0.004 0.000 2.106 8 E HA -0.071 4.280 4.350 0.001 0.000 0.192 8 E C 2.143 178.735 176.600 -0.014 0.000 0.984 8 E CA 0.666 57.068 56.400 0.003 0.000 0.806 8 E CB -0.221 29.493 29.700 0.024 0.000 0.750 8 E HN 0.220 nan 8.360 nan 0.000 0.458 9 L N 1.785 123.012 121.223 0.005 0.000 2.046 9 L HA -0.174 4.167 4.340 0.001 0.000 0.208 9 L C 1.886 178.764 176.870 0.013 0.000 1.077 9 L CA 1.841 56.671 54.840 -0.017 0.000 0.747 9 L CB -0.143 41.961 42.059 0.074 0.000 0.896 9 L HN -0.103 nan 8.230 nan 0.000 0.432 10 K N -0.511 119.909 120.400 0.034 0.000 2.097 10 K HA -0.155 4.165 4.320 0.001 0.000 0.206 10 K C 1.915 178.505 176.600 -0.017 0.000 1.049 10 K CA 1.632 57.925 56.287 0.009 0.000 0.933 10 K CB -0.170 32.271 32.500 -0.098 0.000 0.717 10 K HN 0.460 nan 8.250 nan 0.000 0.442 11 E N 0.668 120.851 120.200 -0.028 0.000 2.338 11 E HA -0.126 4.224 4.350 0.001 0.000 0.197 11 E C 1.591 178.172 176.600 -0.031 0.000 1.007 11 E CA 0.567 56.951 56.400 -0.028 0.000 0.849 11 E CB 0.178 29.864 29.700 -0.024 0.000 0.774 11 E HN 0.133 nan 8.360 nan 0.000 0.506 12 K N 0.565 120.937 120.400 -0.047 0.000 2.283 12 K HA -0.080 4.240 4.320 0.001 0.000 0.202 12 K C 1.899 178.470 176.600 -0.049 0.000 1.048 12 K CA 0.584 56.830 56.287 -0.068 0.000 0.948 12 K CB -0.111 32.302 32.500 -0.146 0.000 0.742 12 K HN 0.281 nan 8.250 nan 0.000 0.458 13 I N 0.947 121.499 120.570 -0.029 0.000 2.454 13 I HA -0.241 3.929 4.170 0.001 0.000 0.254 13 I C 1.730 177.838 176.117 -0.015 0.000 1.156 13 I CA 1.002 62.293 61.300 -0.015 0.000 1.433 13 I CB -0.233 37.769 38.000 0.002 0.000 1.082 13 I HN 0.030 nan 8.210 nan 0.000 0.432 14 L N -0.035 121.179 121.223 -0.017 0.000 2.599 14 L HA 0.054 4.395 4.340 0.001 0.000 0.230 14 L C 0.328 177.190 176.870 -0.013 0.000 1.141 14 L CA 0.118 54.950 54.840 -0.013 0.000 0.877 14 L CB -0.624 41.426 42.059 -0.013 0.000 1.009 14 L HN 0.166 nan 8.230 nan 0.000 0.447 15 D N -0.178 120.212 120.400 -0.017 0.000 2.387 15 D HA 0.228 4.869 4.640 0.001 0.000 0.251 15 D C 1.087 177.380 176.300 -0.011 0.000 1.141 15 D CA 0.371 54.362 54.000 -0.014 0.000 0.987 15 D CB 1.513 42.303 40.800 -0.018 0.000 1.116 15 D HN -0.055 nan 8.370 nan 0.000 0.491 16 A N 1.491 124.306 122.820 -0.008 0.000 1.859 16 A HA -0.172 4.149 4.320 0.001 0.000 0.217 16 A C 0.883 178.463 177.584 -0.007 0.000 1.198 16 A CA 1.421 53.454 52.037 -0.006 0.000 0.629 16 A CB -0.247 18.750 19.000 -0.004 0.000 0.830 16 A HN 0.555 nan 8.150 nan 0.000 0.446 17 N N -0.302 118.393 118.700 -0.009 0.000 2.335 17 N HA 0.468 5.209 4.740 0.001 0.000 0.304 17 N C -2.960 172.541 175.510 -0.015 0.000 1.135 17 N CA -1.236 51.808 53.050 -0.010 0.000 0.817 17 N CB 1.096 39.577 38.487 -0.009 0.000 1.294 17 N HN 0.210 nan 8.380 nan 0.000 0.497 18 P HA 0.100 nan 4.420 nan 0.000 0.275 18 P C -0.112 177.176 177.300 -0.019 0.000 1.227 18 P CA -0.345 62.744 63.100 -0.018 0.000 0.781 18 P CB 0.789 32.483 31.700 -0.009 0.000 0.906 19 V N 0.516 120.409 119.914 -0.035 0.000 2.904 19 V HA 0.369 4.489 4.120 0.001 0.000 0.305 19 V C 0.162 176.277 176.094 0.035 0.000 1.067 19 V CA -0.958 61.336 62.300 -0.009 0.000 1.044 19 V CB 0.298 32.043 31.823 -0.130 0.000 1.050 19 V HN 0.425 nan 8.190 nan 0.000 0.475 20 N N 2.376 121.122 118.700 0.077 0.000 2.411 20 N HA 0.550 5.291 4.740 0.001 0.000 0.259 20 N C -0.827 174.838 175.510 0.258 0.000 1.103 20 N CA -0.242 52.862 53.050 0.089 0.000 0.954 20 N CB 0.811 39.175 38.487 -0.205 0.000 1.085 20 N HN 0.639 nan 8.380 nan 0.000 0.485 21 I N 2.231 122.934 120.570 0.222 0.000 2.474 21 I HA 0.353 4.524 4.170 0.001 0.000 0.294 21 I C -0.603 175.639 176.117 0.209 0.000 1.005 21 I CA -1.050 60.379 61.300 0.215 0.000 1.113 21 I CB 1.942 39.989 38.000 0.078 0.000 1.289 21 I HN 0.136 nan 8.210 nan 0.000 0.436 22 V N 4.413 124.460 119.914 0.221 0.000 2.407 22 V HA 0.252 4.373 4.120 0.001 0.000 0.291 22 V C -0.543 175.598 176.094 0.078 0.000 1.018 22 V CA -0.587 61.802 62.300 0.149 0.000 0.842 22 V CB 1.777 33.747 31.823 0.245 0.000 0.996 22 V HN 0.631 nan 8.190 nan 0.000 0.426 23 D N 3.973 124.380 120.400 0.011 0.000 2.347 23 D HA 0.213 4.854 4.640 0.001 0.000 0.235 23 D C 0.673 176.964 176.300 -0.015 0.000 1.149 23 D CA -0.201 53.789 54.000 -0.016 0.000 0.850 23 D CB 2.015 42.786 40.800 -0.049 0.000 1.061 23 D HN 0.453 nan 8.370 nan 0.000 0.487 24 V N 2.016 121.930 119.914 -0.000 0.000 3.342 24 V HA 0.347 4.468 4.120 0.001 0.000 0.322 24 V C 0.943 177.029 176.094 -0.014 0.000 1.370 24 V CA -0.422 61.876 62.300 -0.005 0.000 1.170 24 V CB -0.685 31.145 31.823 0.012 0.000 1.101 24 V HN 0.242 nan 8.190 nan 0.000 0.442 25 R N 1.433 121.923 120.500 -0.017 0.000 2.747 25 R HA 0.449 4.790 4.340 0.001 0.000 0.278 25 R C 0.855 177.143 176.300 -0.019 0.000 1.153 25 R CA 0.466 56.557 56.100 -0.015 0.000 1.206 25 R CB 0.232 30.523 30.300 -0.014 0.000 1.161 25 R HN 0.590 nan 8.270 nan 0.000 0.589 26 T N -2.646 111.899 114.554 -0.016 0.000 2.874 26 T HA -0.019 4.332 4.350 0.001 0.000 0.281 26 T C 1.020 175.710 174.700 -0.015 0.000 0.994 26 T CA -0.885 61.205 62.100 -0.017 0.000 1.015 26 T CB 1.090 69.950 68.868 -0.014 0.000 1.028 26 T HN 0.587 nan 8.240 nan 0.000 0.523 27 D N 0.186 120.576 120.400 -0.016 0.000 2.127 27 D HA -0.252 4.389 4.640 0.001 0.000 0.190 27 D C 1.825 178.121 176.300 -0.007 0.000 1.000 27 D CA 1.993 55.985 54.000 -0.014 0.000 0.839 27 D CB -0.157 40.635 40.800 -0.014 0.000 0.955 27 D HN 0.703 nan 8.370 nan 0.000 0.446 28 Q N 0.685 120.482 119.800 -0.004 0.000 2.226 28 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 28 Q C 1.957 177.961 176.000 0.006 0.000 0.975 28 Q CA 1.576 57.380 55.803 0.002 0.000 0.866 28 Q CB -0.104 28.635 28.738 0.001 0.000 0.915 28 Q HN 0.450 nan 8.270 nan 0.000 0.440 29 E N -1.016 119.186 120.200 0.003 0.000 2.046 29 E HA -0.121 4.230 4.350 0.001 0.000 0.190 29 E C 1.871 178.475 176.600 0.007 0.000 0.982 29 E CA 1.594 57.998 56.400 0.006 0.000 0.800 29 E CB -0.107 29.594 29.700 0.002 0.000 0.756 29 E HN 0.636 nan 8.360 nan 0.000 0.449 30 T N -0.423 114.129 114.554 -0.003 0.000 2.962 30 T HA 0.105 4.456 4.350 0.001 0.000 0.270 30 T C 1.069 175.774 174.700 0.007 0.000 1.088 30 T CA 0.422 62.517 62.100 -0.009 0.000 1.127 30 T CB -0.134 68.720 68.868 -0.023 0.000 0.883 30 T HN 0.132 nan 8.240 nan 0.000 0.493 34 I N -0.870 119.629 120.570 -0.119 0.000 3.002 34 I HA 0.730 4.901 4.170 0.001 0.000 0.310 34 I C -0.252 175.771 176.117 -0.157 0.000 1.087 34 I CA -1.746 59.479 61.300 -0.125 0.000 1.017 34 I CB 2.171 40.113 38.000 -0.095 0.000 1.226 34 I HN 0.395 nan 8.210 nan 0.000 0.443 35 I N 3.161 123.601 120.570 -0.216 0.000 2.618 35 I HA 0.194 4.365 4.170 0.001 0.000 0.284 35 I C -2.048 174.000 176.117 -0.115 0.000 1.146 35 I CA -1.330 59.833 61.300 -0.228 0.000 1.425 35 I CB 0.270 38.034 38.000 -0.394 0.000 1.383 35 I HN 0.351 nan 8.210 nan 0.000 0.562 36 P HA -0.007 nan 4.420 nan 0.000 0.262 36 P C 0.760 178.042 177.300 -0.029 0.000 1.182 36 P CA 0.780 63.857 63.100 -0.039 0.000 0.761 36 P CB 0.530 32.221 31.700 -0.015 0.000 0.795 37 G N 1.864 110.652 108.800 -0.021 0.000 2.199 37 G HA2 -0.200 3.760 3.960 0.001 0.000 0.254 37 G HA3 -0.200 3.760 3.960 0.001 0.000 0.254 37 G C 0.445 175.348 174.900 0.006 0.000 0.982 37 G CA -0.012 45.086 45.100 -0.003 0.000 0.632 37 G HN 0.851 nan 8.290 nan 0.000 0.529 38 A N -0.042 122.767 122.820 -0.018 0.000 2.425 38 A HA 0.648 4.969 4.320 0.001 0.000 0.249 38 A C 0.295 177.873 177.584 -0.010 0.000 1.084 38 A CA 0.771 52.802 52.037 -0.010 0.000 0.781 38 A CB 0.615 19.582 19.000 -0.054 0.000 1.019 38 A HN 0.713 nan 8.150 nan 0.000 0.490 39 E N 0.867 121.068 120.200 0.001 0.000 2.197 39 E HA 0.458 4.809 4.350 0.001 0.000 0.281 39 E C -0.229 176.302 176.600 -0.114 0.000 0.995 39 E CA -0.147 56.210 56.400 -0.072 0.000 0.808 39 E CB 0.874 30.498 29.700 -0.128 0.000 1.093 39 E HN 0.624 nan 8.360 nan 0.000 0.394 40 T N 2.648 117.125 114.554 -0.128 0.000 2.743 40 T HA 0.617 4.968 4.350 0.001 0.000 0.292 40 T C 0.139 174.753 174.700 -0.144 0.000 0.972 40 T CA -0.664 61.371 62.100 -0.109 0.000 0.967 40 T CB -0.096 68.728 68.868 -0.075 0.000 0.926 40 T HN 0.380 nan 8.240 nan 0.000 0.459 41 I N 4.704 125.197 120.570 -0.128 0.000 2.503 41 I HA 0.319 4.489 4.170 0.001 0.000 0.282 41 I C -2.498 173.584 176.117 -0.060 0.000 1.059 41 I CA -2.596 58.630 61.300 -0.123 0.000 1.081 41 I CB 2.318 40.212 38.000 -0.177 0.000 1.210 41 I HN 0.371 nan 8.210 nan 0.000 0.450 45 S N 0.201 115.870 115.700 -0.052 0.000 2.575 45 S HA 0.230 4.701 4.470 0.001 0.000 0.215 45 S C 1.703 176.293 174.600 -0.016 0.000 0.966 45 S CA -0.267 57.912 58.200 -0.035 0.000 0.911 45 S CB -0.114 63.068 63.200 -0.031 0.000 0.780 45 S HN 0.213 nan 8.310 nan 0.000 0.514 46 I N 2.987 123.540 120.570 -0.028 0.000 2.194 46 I HA -0.048 4.122 4.170 0.001 0.000 0.246 46 I C -0.759 175.406 176.117 0.080 0.000 1.093 46 I CA 0.846 62.168 61.300 0.038 0.000 1.355 46 I CB -2.280 35.715 38.000 -0.009 0.000 1.046 46 I HN 0.231 nan 8.210 nan 0.000 0.413 47 P HA -0.128 nan 4.420 nan 0.000 0.219 47 P C 0.933 178.302 177.300 0.115 0.000 1.146 47 P CA 1.369 64.519 63.100 0.085 0.000 0.808 47 P CB -0.002 31.670 31.700 -0.047 0.000 0.779 48 D N -1.986 118.454 120.400 0.066 0.000 2.339 48 D HA 0.074 4.715 4.640 0.001 0.000 0.217 48 D C 0.521 176.867 176.300 0.076 0.000 1.050 48 D CA 0.420 54.456 54.000 0.061 0.000 0.856 48 D CB -0.117 40.700 40.800 0.028 0.000 0.922 48 D HN 0.213 nan 8.370 nan 0.000 0.518 49 N N 0.548 119.319 118.700 0.118 0.000 2.351 49 N HA 0.141 4.881 4.740 0.001 0.000 0.254 49 N C 1.490 177.159 175.510 0.265 0.000 1.241 49 N CA -0.037 53.094 53.050 0.134 0.000 0.883 49 N CB 1.212 39.739 38.487 0.065 0.000 1.202 49 N HN 0.122 nan 8.380 nan 0.000 0.512 50 L N 0.402 121.783 121.223 0.264 0.000 2.191 50 L HA -0.079 4.262 4.340 0.001 0.000 0.212 50 L C 2.196 179.237 176.870 0.285 0.000 1.103 50 L CA 0.851 55.889 54.840 0.329 0.000 0.769 50 L CB -0.267 41.892 42.059 0.167 0.000 0.908 50 L HN 0.278 nan 8.230 nan 0.000 0.438 51 N N -0.255 118.545 118.700 0.166 0.000 2.520 51 N HA -0.240 4.500 4.740 0.001 0.000 0.185 51 N C 1.866 177.409 175.510 0.055 0.000 1.068 51 N CA 0.679 53.786 53.050 0.097 0.000 0.911 51 N CB 0.133 38.658 38.487 0.065 0.000 0.961 51 N HN 0.389 nan 8.380 nan 0.000 0.446 52 Y N 0.604 120.845 120.300 -0.098 0.000 2.263 52 Y HA 0.033 4.583 4.550 0.000 0.000 0.292 52 Y C -0.132 175.526 175.900 -0.402 0.000 1.130 52 Y CA 0.764 58.680 58.100 -0.306 0.000 1.179 52 Y CB -0.272 37.857 38.460 -0.552 0.000 0.998 52 Y HN -0.148 nan 8.280 nan 0.000 0.532 53 F N 2.279 122.097 119.950 -0.221 0.000 2.472 53 F HA 0.133 4.662 4.527 0.003 0.000 0.364 53 F C 0.534 176.253 175.800 -0.134 0.000 1.090 53 F CA -0.539 57.223 58.000 -0.397 0.000 1.188 53 F CB -0.004 38.759 39.000 -0.395 0.000 1.105 53 F HN 0.004 nan 8.300 nan 0.000 0.536 54 N N 3.757 122.560 118.700 0.172 0.000 2.430 54 N HA -0.023 4.718 4.740 0.001 0.000 0.265 54 N C 0.593 176.230 175.510 0.211 0.000 1.100 54 N CA -0.040 53.101 53.050 0.152 0.000 0.961 54 N CB 0.649 39.203 38.487 0.113 0.000 1.075 54 N HN 0.598 nan 8.380 nan 0.000 0.478 55 D N 2.480 122.951 120.400 0.119 0.000 2.309 55 D HA -0.150 4.491 4.640 0.001 0.000 0.212 55 D C 0.730 177.074 176.300 0.075 0.000 0.968 55 D CA 1.001 55.057 54.000 0.093 0.000 0.882 55 D CB 0.215 41.042 40.800 0.046 0.000 0.918 55 D HN 0.562 nan 8.370 nan 0.000 0.503 56 N N 0.078 118.817 118.700 0.064 0.000 2.336 56 N HA -0.010 4.731 4.740 0.001 0.000 0.189 56 N C -0.139 175.384 175.510 0.021 0.000 1.113 56 N CA 0.217 53.286 53.050 0.033 0.000 0.858 56 N CB 0.605 39.103 38.487 0.017 0.000 0.970 56 N HN 0.198 nan 8.380 nan 0.000 0.471 57 E N -1.467 118.760 120.200 0.045 0.000 2.316 57 E HA 0.423 4.774 4.350 0.001 0.000 0.258 57 E C -0.812 175.752 176.600 -0.059 0.000 0.952 57 E CA -0.788 55.580 56.400 -0.053 0.000 0.818 57 E CB 1.519 31.118 29.700 -0.169 0.000 1.260 57 E HN -0.109 nan 8.360 nan 0.000 0.416 58 T N 0.721 115.139 114.554 -0.227 0.000 2.856 58 T HA 0.481 4.832 4.350 0.001 0.000 0.283 58 T C -1.397 173.064 174.700 -0.398 0.000 1.008 58 T CA -0.608 61.382 62.100 -0.184 0.000 0.997 58 T CB 0.412 69.179 68.868 -0.168 0.000 0.992 58 T HN 0.242 nan 8.240 nan 0.000 0.454 59 Y N 0.843 121.114 120.300 -0.048 0.000 2.376 59 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 59 Y C -0.727 175.112 175.900 -0.102 0.000 0.965 59 Y CA -1.242 56.900 58.100 0.070 0.000 1.078 59 Y CB 1.180 39.819 38.460 0.297 0.000 1.193 59 Y HN 0.576 nan 8.280 nan 0.000 0.452 60 Y N 3.795 124.221 120.300 0.210 0.000 2.341 60 Y HA 0.404 4.955 4.550 0.001 0.000 0.340 60 Y C -0.242 175.748 175.900 0.151 0.000 0.997 60 Y CA -0.806 57.377 58.100 0.138 0.000 1.149 60 Y CB 0.650 39.160 38.460 0.083 0.000 1.171 60 Y HN 0.306 nan 8.280 nan 0.000 0.494 61 I N 5.603 126.300 120.570 0.212 0.000 2.359 61 I HA 0.399 4.570 4.170 0.001 0.000 0.294 61 I C -0.209 175.978 176.117 0.117 0.000 0.987 61 I CA -0.936 60.459 61.300 0.158 0.000 1.225 61 I CB 1.253 39.320 38.000 0.111 0.000 1.366 61 I HN 0.619 nan 8.210 nan 0.000 0.466 62 I N 6.434 127.053 120.570 0.081 0.000 2.647 62 I HA 0.614 4.784 4.170 0.001 0.000 0.295 62 I C -0.264 175.865 176.117 0.020 0.000 1.078 62 I CA -0.210 61.116 61.300 0.043 0.000 1.048 62 I CB 1.944 39.944 38.000 0.000 0.000 1.239 62 I HN 0.916 nan 8.210 nan 0.000 0.421 63 C N 3.963 123.276 119.300 0.020 0.000 3.312 63 C HA 0.503 4.963 4.460 0.001 0.000 0.368 63 C C 1.444 176.443 174.990 0.014 0.000 2.465 63 C CA -0.587 58.438 59.018 0.012 0.000 1.359 63 C CB 1.276 29.025 27.740 0.015 0.000 2.896 63 C HN 0.977 nan 8.230 nan 0.000 0.470 64 K N 0.500 120.909 120.400 0.014 0.000 2.001 64 K HA 0.063 4.384 4.320 0.001 0.000 0.208 64 K C 1.640 178.259 176.600 0.032 0.000 1.048 64 K CA 2.034 58.334 56.287 0.021 0.000 0.932 64 K CB -0.421 32.089 32.500 0.017 0.000 0.715 64 K HN 0.838 nan 8.250 nan 0.000 0.437 65 A N -1.091 121.746 122.820 0.028 0.000 2.419 65 A HA 0.356 4.676 4.320 0.001 0.000 0.233 65 A C 1.219 178.824 177.584 0.035 0.000 1.217 65 A CA 0.707 52.764 52.037 0.032 0.000 0.944 65 A CB 0.725 19.740 19.000 0.025 0.000 1.025 65 A HN 0.568 nan 8.150 nan 0.000 0.524 66 G N -1.474 107.348 108.800 0.036 0.000 2.254 66 G HA2 -0.176 3.785 3.960 0.001 0.000 0.225 66 G HA3 -0.176 3.785 3.960 0.001 0.000 0.225 66 G C 1.361 176.280 174.900 0.032 0.000 1.003 66 G CA 0.670 45.794 45.100 0.040 0.000 0.622 66 G HN 1.216 nan 8.290 nan 0.000 0.507 67 G N 0.247 109.061 108.800 0.024 0.000 2.404 67 G HA2 0.064 4.024 3.960 0.001 0.000 0.213 67 G HA3 0.064 4.024 3.960 0.001 0.000 0.213 67 G C 1.613 176.523 174.900 0.016 0.000 1.189 67 G CA 1.288 46.399 45.100 0.019 0.000 0.796 67 G HN 0.541 nan 8.290 nan 0.000 0.532 68 R N 1.001 121.508 120.500 0.012 0.000 2.096 68 R HA -0.072 4.268 4.340 0.001 0.000 0.235 68 R C 3.031 179.337 176.300 0.010 0.000 1.127 68 R CA 1.604 57.707 56.100 0.005 0.000 0.968 68 R CB -0.298 30.002 30.300 -0.000 0.000 0.861 68 R HN 0.515 nan 8.270 nan 0.000 0.440 69 S N 0.752 116.465 115.700 0.021 0.000 2.383 69 S HA -0.075 4.396 4.470 0.001 0.000 0.227 69 S C 2.243 176.862 174.600 0.031 0.000 1.026 69 S CA 0.886 59.104 58.200 0.031 0.000 0.981 69 S CB -0.169 63.057 63.200 0.043 0.000 0.818 69 S HN 0.364 nan 8.310 nan 0.000 0.472 70 A N 1.656 124.493 122.820 0.028 0.000 1.930 70 A HA -0.096 4.225 4.320 0.001 0.000 0.217 70 A C 2.334 179.932 177.584 0.023 0.000 1.175 70 A CA 1.413 53.465 52.037 0.025 0.000 0.627 70 A CB -0.742 18.272 19.000 0.024 0.000 0.815 70 A HN 0.630 nan 8.150 nan 0.000 0.443 71 Q N -0.575 119.237 119.800 0.020 0.000 2.084 71 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 71 Q C 2.119 178.143 176.000 0.040 0.000 0.978 71 Q CA 1.638 57.455 55.803 0.023 0.000 0.844 71 Q CB -0.323 28.418 28.738 0.005 0.000 0.898 71 Q HN 0.487 nan 8.270 nan 0.000 0.426 72 V N 0.177 120.107 119.914 0.027 0.000 2.407 72 V HA -0.221 3.899 4.120 0.001 0.000 0.248 72 V C 2.203 178.326 176.094 0.049 0.000 1.055 72 V CA 1.299 63.624 62.300 0.041 0.000 1.049 72 V CB -0.378 31.457 31.823 0.021 0.000 0.662 72 V HN 0.192 nan 8.190 nan 0.000 0.455 73 V N -0.408 119.519 119.914 0.022 0.000 2.295 73 V HA -0.333 3.788 4.120 0.001 0.000 0.246 73 V C 2.472 178.558 176.094 -0.013 0.000 1.049 73 V CA 2.133 64.429 62.300 -0.007 0.000 1.024 73 V CB -0.706 31.116 31.823 -0.002 0.000 0.648 73 V HN 0.584 nan 8.190 nan 0.000 0.447 74 Q N -1.339 118.469 119.800 0.014 0.000 2.084 74 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 74 Q C 2.206 178.210 176.000 0.006 0.000 0.978 74 Q CA 2.298 58.106 55.803 0.007 0.000 0.844 74 Q CB -0.337 28.416 28.738 0.024 0.000 0.898 74 Q HN 0.782 nan 8.270 nan 0.000 0.426 75 Y N 1.317 121.576 120.300 -0.069 0.000 2.145 75 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 75 Y C 1.866 177.696 175.900 -0.116 0.000 1.145 75 Y CA 1.406 59.459 58.100 -0.078 0.000 1.148 75 Y CB -0.230 38.186 38.460 -0.072 0.000 0.981 75 Y HN 0.005 nan 8.280 nan 0.000 0.507 76 L N -0.137 121.010 121.223 -0.127 0.000 2.017 76 L HA -0.216 4.125 4.340 0.001 0.000 0.208 76 L C 2.531 179.240 176.870 -0.268 0.000 1.073 76 L CA 1.580 56.245 54.840 -0.292 0.000 0.745 76 L CB -0.620 41.239 42.059 -0.333 0.000 0.894 76 L HN 0.218 nan 8.230 nan 0.000 0.432 77 E N 0.210 120.304 120.200 -0.176 0.000 2.110 77 E HA -0.243 4.107 4.350 0.001 0.000 0.193 77 E C 2.062 178.571 176.600 -0.151 0.000 0.988 77 E CA 1.175 57.494 56.400 -0.135 0.000 0.804 77 E CB -0.179 29.468 29.700 -0.087 0.000 0.745 77 E HN 0.616 nan 8.360 nan 0.000 0.458 78 Q N 0.025 119.712 119.800 -0.188 0.000 2.482 78 Q HA 0.023 4.364 4.340 0.001 0.000 0.209 78 Q C 0.796 176.649 176.000 -0.245 0.000 0.961 78 Q CA 0.215 55.905 55.803 -0.188 0.000 0.945 78 Q CB 0.185 28.820 28.738 -0.172 0.000 1.012 78 Q HN 0.128 nan 8.270 nan 0.000 0.515 79 N N -0.756 117.764 118.700 -0.299 0.000 2.235 79 N HA 0.098 4.838 4.740 0.001 0.000 0.231 79 N C 0.245 175.649 175.510 -0.177 0.000 1.177 79 N CA 0.598 53.481 53.050 -0.278 0.000 0.874 79 N CB 1.685 39.921 38.487 -0.419 0.000 1.097 79 N HN 0.301 nan 8.380 nan 0.000 0.518 80 G N 0.474 109.189 108.800 -0.143 0.000 2.143 80 G HA2 -0.254 3.707 3.960 0.001 0.000 0.249 80 G HA3 -0.254 3.707 3.960 0.001 0.000 0.249 80 G C -0.022 174.831 174.900 -0.077 0.000 0.981 80 G CA 0.201 45.246 45.100 -0.091 0.000 0.665 80 G HN 0.171 nan 8.290 nan 0.000 0.528 81 V N 0.258 120.099 119.914 -0.122 0.000 2.532 81 V HA 0.463 4.583 4.120 0.001 0.000 0.295 81 V C 0.328 176.384 176.094 -0.063 0.000 1.041 81 V CA -0.876 61.363 62.300 -0.101 0.000 0.926 81 V CB 1.703 33.358 31.823 -0.280 0.000 0.992 81 V HN 0.361 nan 8.190 nan 0.000 0.457 82 N N 2.774 121.489 118.700 0.025 0.000 2.420 82 N HA 0.630 5.371 4.740 0.001 0.000 0.249 82 N C -0.418 175.106 175.510 0.022 0.000 1.033 82 N CA -0.020 53.035 53.050 0.009 0.000 0.944 82 N CB 1.292 39.788 38.487 0.015 0.000 1.113 82 N HN 0.934 nan 8.380 nan 0.000 0.502 83 A N 1.777 124.567 122.820 -0.050 0.000 2.454 83 A HA 0.780 5.101 4.320 0.001 0.000 0.302 83 A C -1.069 176.443 177.584 -0.121 0.000 1.079 83 A CA -0.619 51.380 52.037 -0.064 0.000 0.731 83 A CB 1.307 20.271 19.000 -0.059 0.000 1.299 83 A HN 0.371 nan 8.150 nan 0.000 0.413 84 V N 1.765 121.570 119.914 -0.182 0.000 2.638 84 V HA 0.367 4.488 4.120 0.001 0.000 0.306 84 V C -0.307 175.780 176.094 -0.011 0.000 1.052 84 V CA -0.867 61.342 62.300 -0.150 0.000 0.885 84 V CB 1.943 33.559 31.823 -0.345 0.000 0.999 84 V HN 0.958 nan 8.190 nan 0.000 0.424 85 N N 2.609 121.331 118.700 0.038 0.000 2.529 85 N HA 0.381 5.121 4.740 0.001 0.000 0.278 85 N C -0.772 174.811 175.510 0.122 0.000 1.146 85 N CA -0.140 52.954 53.050 0.075 0.000 0.980 85 N CB 1.594 40.112 38.487 0.051 0.000 1.124 85 N HN 0.425 nan 8.380 nan 0.000 0.458 86 V N 3.508 123.501 119.914 0.132 0.000 2.334 86 V HA 0.160 4.281 4.120 0.001 0.000 0.267 86 V C 0.127 176.283 176.094 0.105 0.000 1.040 86 V CA -0.671 61.714 62.300 0.142 0.000 0.866 86 V CB 0.195 32.106 31.823 0.147 0.000 1.019 86 V HN 0.676 nan 8.190 nan 0.000 0.468 87 E N 3.385 123.641 120.200 0.093 0.000 2.442 87 E HA 0.316 4.667 4.350 0.001 0.000 0.262 87 E C 1.350 177.995 176.600 0.074 0.000 1.004 87 E CA 0.742 57.185 56.400 0.072 0.000 0.928 87 E CB 0.571 30.308 29.700 0.061 0.000 0.937 87 E HN 0.947 nan 8.360 nan 0.000 0.446 88 G N 2.240 111.076 108.800 0.061 0.000 2.284 88 G HA2 -0.283 3.677 3.960 0.001 0.000 0.247 88 G HA3 -0.283 3.677 3.960 0.001 0.000 0.247 88 G C 0.707 175.649 174.900 0.071 0.000 1.012 88 G CA 0.025 45.162 45.100 0.061 0.000 0.618 88 G HN 1.320 nan 8.290 nan 0.000 0.521 92 E N 0.120 120.377 120.200 0.095 0.000 2.230 92 E HA 0.032 4.382 4.350 0.001 0.000 0.192 92 E C 1.615 178.268 176.600 0.088 0.000 0.987 92 E CA 0.244 56.689 56.400 0.076 0.000 0.841 92 E CB 0.167 29.906 29.700 0.065 0.000 0.783 92 E HN 0.127 nan 8.360 nan 0.000 0.481 93 F N 0.963 120.920 119.950 0.012 0.000 2.171 93 F HA -0.046 4.481 4.527 0.000 0.000 0.300 93 F C 1.158 176.962 175.800 0.006 0.000 1.090 93 F CA 1.647 59.652 58.000 0.007 0.000 1.293 93 F CB 0.131 39.136 39.000 0.007 0.000 1.013 93 F HN 0.045 nan 8.300 nan 0.000 0.486 94 G N 0.028 108.940 108.800 0.186 0.000 2.661 94 G HA2 -0.191 3.770 3.960 0.001 0.000 0.685 94 G HA3 -0.191 3.770 3.960 0.001 0.000 0.685 94 G C -0.531 174.479 174.900 0.184 0.000 1.298 94 G CA -0.211 44.950 45.100 0.102 0.000 0.855 94 G HN 0.179 nan 8.290 nan 0.000 0.560 95 D N 0.471 120.941 120.400 0.117 0.000 2.402 95 D HA 0.141 4.782 4.640 0.001 0.000 0.216 95 D C 0.335 176.710 176.300 0.124 0.000 1.128 95 D CA 0.270 54.349 54.000 0.131 0.000 0.833 95 D CB 0.552 41.416 40.800 0.106 0.000 0.971 95 D HN 0.422 nan 8.370 nan 0.000 0.503 96 E N 0.225 120.481 120.200 0.094 0.000 2.249 96 E HA 0.388 4.739 4.350 0.001 0.000 0.280 96 E C 1.013 177.664 176.600 0.084 0.000 1.016 96 E CA -0.464 55.977 56.400 0.069 0.000 0.830 96 E CB 1.601 31.310 29.700 0.014 0.000 1.081 96 E HN 0.156 nan 8.360 nan 0.000 0.395 97 G N 2.805 111.647 108.800 0.070 0.000 2.221 97 G HA2 -0.267 3.694 3.960 0.001 0.000 0.265 97 G HA3 -0.267 3.694 3.960 0.001 0.000 0.265 97 G C 0.087 175.011 174.900 0.040 0.000 1.041 97 G CA 0.298 45.432 45.100 0.057 0.000 0.807 97 G HN 0.341 nan 8.290 nan 0.000 0.502 98 L N -0.751 120.450 121.223 -0.037 0.000 2.387 98 L HA 0.555 4.896 4.340 0.001 0.000 0.266 98 L C 0.706 177.356 176.870 -0.366 0.000 1.059 98 L CA -0.964 53.777 54.840 -0.165 0.000 0.801 98 L CB 0.965 42.911 42.059 -0.187 0.000 1.223 98 L HN 0.149 nan 8.230 nan 0.000 0.456 99 E N 1.012 121.034 120.200 -0.297 0.000 2.200 99 E HA 0.262 4.612 4.350 0.001 0.000 0.283 99 E C -0.882 175.523 176.600 -0.326 0.000 1.015 99 E CA -0.470 55.783 56.400 -0.245 0.000 0.819 99 E CB 1.011 30.645 29.700 -0.110 0.000 1.081 99 E HN 0.385 nan 8.360 nan 0.000 0.397 100 H N 0.000 119.075 119.070 0.008 0.000 2.539 100 H HA 0.000 4.557 4.556 0.001 0.000 0.296 100 H CA 0.000 56.051 56.048 0.006 0.000 1.023 100 H CB 0.000 29.767 29.762 0.008 0.000 1.292 100 H HN 0.000 nan 8.280 nan 0.000 0.496