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 3ke2_1_C DATA FIRST_RESID 11 DATA SEQUENCE VSKQHKAFLR KLYLAHLXDD ARHNLLSLGK LTGXPRRTLQ DAIASFADIG DATA SEQUENCE IEVEFVQDGE RHNAGYYRIR TWGPISSAWX DTHVDEVKSL LGVDDAV 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.377 62.300 0.129 0.000 1.235 11 V CB 0.000 31.987 31.823 0.273 0.000 1.184 12 S N -0.406 115.367 115.700 0.122 0.000 2.584 12 S HA 0.255 4.726 4.470 0.001 0.000 0.270 12 S C 1.112 175.771 174.600 0.098 0.000 1.346 12 S CA 0.714 58.968 58.200 0.089 0.000 1.018 12 S CB 0.835 64.077 63.200 0.070 0.000 0.899 12 S HN 0.794 nan 8.310 nan 0.000 0.542 13 K N 1.015 121.453 120.400 0.064 0.000 2.097 13 K HA -0.051 4.269 4.320 0.001 0.000 0.205 13 K C 2.251 178.893 176.600 0.069 0.000 1.050 13 K CA 1.055 57.375 56.287 0.055 0.000 0.938 13 K CB -0.104 32.418 32.500 0.037 0.000 0.718 13 K HN 0.528 nan 8.250 nan 0.000 0.442 14 Q N -0.131 119.715 119.800 0.076 0.000 2.172 14 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 14 Q C 1.982 178.072 176.000 0.149 0.000 0.964 14 Q CA 1.429 57.285 55.803 0.088 0.000 0.855 14 Q CB -0.305 28.467 28.738 0.057 0.000 0.918 14 Q HN 0.433 nan 8.270 nan 0.000 0.444 15 H N 0.980 120.072 119.070 0.037 0.000 2.389 15 H HA -0.055 4.501 4.556 0.001 0.000 0.299 15 H C 1.966 177.375 175.328 0.135 0.000 1.081 15 H CA 1.832 57.916 56.048 0.061 0.000 1.345 15 H CB 0.344 30.117 29.762 0.020 0.000 1.393 15 H HN -0.079 nan 8.280 nan 0.000 0.520 16 K N -0.238 120.188 120.400 0.043 0.000 2.057 16 K HA 0.066 4.386 4.320 0.001 0.000 0.206 16 K C 2.608 179.216 176.600 0.014 0.000 1.050 16 K CA 0.757 57.033 56.287 -0.018 0.000 0.935 16 K CB -0.900 31.605 32.500 0.008 0.000 0.715 16 K HN 0.563 nan 8.250 nan 0.000 0.439 17 A N 0.292 123.148 122.820 0.060 0.000 1.883 17 A HA -0.147 4.174 4.320 0.001 0.000 0.217 17 A C 2.021 179.651 177.584 0.078 0.000 1.186 17 A CA 1.929 54.006 52.037 0.067 0.000 0.624 17 A CB -0.754 18.293 19.000 0.079 0.000 0.822 17 A HN 0.495 nan 8.150 nan 0.000 0.444 18 F N 0.546 120.471 119.950 -0.042 0.000 2.095 18 F HA -0.150 4.377 4.527 0.000 0.000 0.298 18 F C 1.899 177.646 175.800 -0.088 0.000 1.104 18 F CA 1.892 59.855 58.000 -0.062 0.000 1.232 18 F CB -0.286 38.693 39.000 -0.036 0.000 0.987 18 F HN 0.138 nan 8.300 nan 0.000 0.475 19 L N 0.016 121.205 121.223 -0.057 0.000 2.191 19 L HA -0.179 4.162 4.340 0.001 0.000 0.212 19 L C 2.651 179.481 176.870 -0.067 0.000 1.103 19 L CA 1.351 56.123 54.840 -0.113 0.000 0.769 19 L CB -0.702 41.302 42.059 -0.092 0.000 0.908 19 L HN 0.140 nan 8.230 nan 0.000 0.438 20 R N 0.837 121.313 120.500 -0.039 0.000 2.083 20 R HA -0.202 4.139 4.340 0.001 0.000 0.237 20 R C 2.268 178.582 176.300 0.024 0.000 1.137 20 R CA 1.607 57.727 56.100 0.034 0.000 0.951 20 R CB -0.017 30.305 30.300 0.036 0.000 0.851 20 R HN 0.262 nan 8.270 nan 0.000 0.434 21 K N 0.046 120.378 120.400 -0.113 0.000 2.032 21 K HA -0.157 4.164 4.320 0.001 0.000 0.209 21 K C 2.064 178.425 176.600 -0.399 0.000 1.048 21 K CA 1.500 57.627 56.287 -0.267 0.000 0.927 21 K CB -0.200 32.010 32.500 -0.483 0.000 0.712 21 K HN 0.078 nan 8.250 nan 0.000 0.441 22 L N -0.073 120.932 121.223 -0.365 0.000 2.083 22 L HA -0.190 4.151 4.340 0.001 0.000 0.209 22 L C 2.295 179.239 176.870 0.123 0.000 1.083 22 L CA 1.545 56.305 54.840 -0.133 0.000 0.752 22 L CB -0.703 41.307 42.059 -0.083 0.000 0.899 22 L HN 0.185 nan 8.230 nan 0.000 0.433 23 Y N -0.308 119.994 120.300 0.004 0.000 2.163 23 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 23 Y C 2.288 178.258 175.900 0.116 0.000 1.136 23 Y CA 1.448 59.590 58.100 0.070 0.000 1.147 23 Y CB -0.214 38.261 38.460 0.025 0.000 0.987 23 Y HN 0.053 nan 8.280 nan 0.000 0.509 24 L N -0.439 120.816 121.223 0.053 0.000 2.046 24 L HA -0.218 4.123 4.340 0.001 0.000 0.208 24 L C 2.794 179.692 176.870 0.047 0.000 1.077 24 L CA 1.163 56.004 54.840 0.001 0.000 0.747 24 L CB -1.090 41.045 42.059 0.128 0.000 0.896 24 L HN 0.303 nan 8.230 nan 0.000 0.432 25 A N -0.300 122.559 122.820 0.066 0.000 1.883 25 A HA -0.335 3.986 4.320 0.001 0.000 0.217 25 A C 2.125 179.803 177.584 0.157 0.000 1.186 25 A CA 2.215 54.220 52.037 -0.053 0.000 0.624 25 A CB -0.984 17.614 19.000 -0.669 0.000 0.822 25 A HN 0.562 nan 8.150 nan 0.000 0.444 26 H N -0.560 118.637 119.070 0.211 0.000 2.352 26 H HA 0.045 4.601 4.556 0.001 0.000 0.299 26 H C 0.884 176.258 175.328 0.076 0.000 1.097 26 H CA 1.327 57.522 56.048 0.246 0.000 1.311 26 H CB -0.268 29.588 29.762 0.157 0.000 1.377 26 H HN 0.408 nan 8.280 nan 0.000 0.504 30 D N 0.009 120.413 120.400 0.005 0.000 2.249 30 D HA 0.394 5.034 4.640 0.001 0.000 0.205 30 D C 0.360 176.668 176.300 0.013 0.000 0.962 30 D CA 1.008 54.996 54.000 -0.021 0.000 0.860 30 D CB 0.694 41.468 40.800 -0.043 0.000 0.955 30 D HN 0.252 nan 8.370 nan 0.000 0.505 31 A N -0.829 122.019 122.820 0.046 0.000 2.586 31 A HA 0.507 4.827 4.320 0.001 0.000 0.291 31 A C -1.180 176.347 177.584 -0.095 0.000 1.062 31 A CA -0.810 51.182 52.037 -0.075 0.000 0.666 31 A CB 0.938 19.833 19.000 -0.175 0.000 1.281 31 A HN -0.005 nan 8.150 nan 0.000 0.421 32 R N 1.637 122.000 120.500 -0.228 0.000 2.351 32 R HA 0.395 4.735 4.340 0.001 0.000 0.318 32 R C -0.778 175.407 176.300 -0.192 0.000 1.055 32 R CA 0.088 56.066 56.100 -0.204 0.000 0.968 32 R CB 0.068 30.043 30.300 -0.542 0.000 0.974 32 R HN 0.646 nan 8.270 nan 0.000 0.439 33 H N 1.643 120.815 119.070 0.170 0.000 2.731 33 H HA 0.326 4.883 4.556 0.001 0.000 0.368 33 H C -0.213 175.316 175.328 0.335 0.000 1.168 33 H CA -0.885 55.285 56.048 0.205 0.000 1.181 33 H CB 2.161 32.035 29.762 0.186 0.000 1.743 33 H HN 0.627 nan 8.280 nan 0.000 0.547 34 N N 0.231 119.211 118.700 0.466 0.000 2.761 34 N HA 0.144 4.884 4.740 0.001 0.000 0.283 34 N C 0.669 176.418 175.510 0.398 0.000 1.377 34 N CA -0.807 52.520 53.050 0.462 0.000 0.791 34 N CB 0.587 39.261 38.487 0.313 0.000 1.540 34 N HN 0.414 nan 8.380 nan 0.000 0.539 35 L N -0.554 120.876 121.223 0.345 0.000 2.042 35 L HA -0.134 4.207 4.340 0.001 0.000 0.210 35 L C 2.100 179.049 176.870 0.131 0.000 1.076 35 L CA 1.199 56.152 54.840 0.188 0.000 0.749 35 L CB -0.505 41.622 42.059 0.113 0.000 0.893 35 L HN 0.491 nan 8.230 nan 0.000 0.432 36 L N 0.039 121.342 121.223 0.133 0.000 2.012 36 L HA -0.214 4.126 4.340 0.001 0.000 0.210 36 L C 2.820 179.762 176.870 0.120 0.000 1.073 36 L CA 2.328 57.230 54.840 0.104 0.000 0.748 36 L CB -0.629 41.487 42.059 0.094 0.000 0.891 36 L HN 0.382 nan 8.230 nan 0.000 0.431 37 S N -1.371 114.434 115.700 0.175 0.000 2.387 37 S HA -0.135 4.336 4.470 0.001 0.000 0.226 37 S C 2.070 176.783 174.600 0.189 0.000 1.026 37 S CA 1.216 59.550 58.200 0.224 0.000 0.972 37 S CB -0.927 62.477 63.200 0.340 0.000 0.814 37 S HN 0.473 nan 8.310 nan 0.000 0.477 38 L N 1.530 122.827 121.223 0.124 0.000 2.093 38 L HA 0.053 4.394 4.340 0.001 0.000 0.208 38 L C 2.956 179.834 176.870 0.013 0.000 1.085 38 L CA 1.088 55.908 54.840 -0.034 0.000 0.755 38 L CB -1.109 40.910 42.059 -0.066 0.000 0.904 38 L HN 0.523 nan 8.230 nan 0.000 0.435 39 G N 0.066 108.894 108.800 0.046 0.000 2.421 39 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 39 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 39 G C 1.674 176.604 174.900 0.050 0.000 1.171 39 G CA 0.553 45.679 45.100 0.043 0.000 0.775 39 G HN 0.284 nan 8.290 nan 0.000 0.543 40 K N -0.544 119.893 120.400 0.062 0.000 2.057 40 K HA 0.013 4.333 4.320 0.001 0.000 0.207 40 K C 2.328 178.969 176.600 0.067 0.000 1.049 40 K CA 0.895 57.220 56.287 0.064 0.000 0.931 40 K CB -0.234 32.310 32.500 0.073 0.000 0.714 40 K HN 0.261 nan 8.250 nan 0.000 0.440 41 L N 0.818 122.085 121.223 0.073 0.000 2.179 41 L HA -0.076 4.264 4.340 0.001 0.000 0.208 41 L C 2.099 179.022 176.870 0.087 0.000 1.096 41 L CA 1.833 56.719 54.840 0.078 0.000 0.779 41 L CB -0.308 41.792 42.059 0.069 0.000 0.922 41 L HN 0.270 nan 8.230 nan 0.000 0.443 42 T N -4.051 110.550 114.554 0.079 0.000 2.990 42 T HA 0.527 4.878 4.350 0.001 0.000 0.250 42 T C 1.032 175.774 174.700 0.071 0.000 1.041 42 T CA 0.265 62.431 62.100 0.111 0.000 1.010 42 T CB -0.172 68.776 68.868 0.134 0.000 1.003 42 T HN 0.631 nan 8.240 nan 0.000 0.499 46 R N 0.160 120.664 120.500 0.007 0.000 2.103 46 R HA -0.213 4.127 4.340 0.001 0.000 0.242 46 R C 1.977 178.270 176.300 -0.011 0.000 1.142 46 R CA 2.050 58.150 56.100 0.001 0.000 0.960 46 R CB 0.016 30.318 30.300 0.003 0.000 0.858 46 R HN 0.369 nan 8.270 nan 0.000 0.439 47 R N 0.002 120.497 120.500 -0.009 0.000 2.073 47 R HA -0.075 4.266 4.340 0.001 0.000 0.234 47 R C 1.987 178.278 176.300 -0.015 0.000 1.134 47 R CA 2.509 58.602 56.100 -0.013 0.000 0.952 47 R CB -0.920 29.376 30.300 -0.007 0.000 0.850 47 R HN 0.208 nan 8.270 nan 0.000 0.433 48 T N 1.192 115.742 114.554 -0.008 0.000 2.746 48 T HA -0.087 4.264 4.350 0.001 0.000 0.267 48 T C 1.776 176.466 174.700 -0.016 0.000 1.039 48 T CA 1.592 63.689 62.100 -0.004 0.000 1.142 48 T CB -0.219 68.652 68.868 0.006 0.000 0.866 48 T HN 0.138 nan 8.240 nan 0.000 0.444 49 L N 0.784 121.991 121.223 -0.026 0.000 2.017 49 L HA -0.155 4.186 4.340 0.001 0.000 0.208 49 L C 2.888 179.694 176.870 -0.107 0.000 1.073 49 L CA 1.322 56.125 54.840 -0.061 0.000 0.745 49 L CB -0.537 41.486 42.059 -0.060 0.000 0.894 49 L HN 0.228 nan 8.230 nan 0.000 0.432 50 Q N 0.384 120.134 119.800 -0.083 0.000 2.084 50 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 50 Q C 1.687 177.632 176.000 -0.092 0.000 0.978 50 Q CA 1.897 57.639 55.803 -0.101 0.000 0.844 50 Q CB -0.185 28.511 28.738 -0.070 0.000 0.898 50 Q HN 0.372 nan 8.270 nan 0.000 0.426 51 D N -0.111 120.258 120.400 -0.053 0.000 2.144 51 D HA -0.115 4.525 4.640 0.001 0.000 0.199 51 D C 1.595 177.884 176.300 -0.019 0.000 0.984 51 D CA 1.564 55.546 54.000 -0.030 0.000 0.834 51 D CB -0.397 40.397 40.800 -0.010 0.000 0.955 51 D HN 0.422 nan 8.370 nan 0.000 0.465 52 A N 0.585 123.394 122.820 -0.018 0.000 1.855 52 A HA -0.089 4.231 4.320 0.001 0.000 0.215 52 A C 2.373 179.978 177.584 0.035 0.000 1.191 52 A CA 0.800 52.864 52.037 0.045 0.000 0.613 52 A CB -0.720 18.321 19.000 0.068 0.000 0.829 52 A HN 0.165 nan 8.150 nan 0.000 0.442 53 I N -0.007 120.414 120.570 -0.248 0.000 2.226 53 I HA -0.295 3.876 4.170 0.001 0.000 0.245 53 I C 2.924 178.773 176.117 -0.447 0.000 1.100 53 I CA 1.090 61.927 61.300 -0.772 0.000 1.374 53 I CB -0.354 37.120 38.000 -0.875 0.000 1.057 53 I HN 0.361 nan 8.210 nan 0.000 0.413 54 A N -0.300 122.394 122.820 -0.211 0.000 2.024 54 A HA -0.177 4.143 4.320 0.001 0.000 0.220 54 A C 2.337 179.911 177.584 -0.018 0.000 1.164 54 A CA 2.011 53.987 52.037 -0.102 0.000 0.643 54 A CB -0.498 18.461 19.000 -0.068 0.000 0.806 54 A HN 0.396 nan 8.150 nan 0.000 0.451 55 S N -1.087 114.638 115.700 0.043 0.000 2.575 55 S HA 0.149 4.620 4.470 0.001 0.000 0.215 55 S C 1.114 175.835 174.600 0.202 0.000 0.966 55 S CA -0.245 58.018 58.200 0.105 0.000 0.911 55 S CB -0.409 62.849 63.200 0.096 0.000 0.780 55 S HN 0.489 nan 8.310 nan 0.000 0.514 56 F N 2.680 122.581 119.950 -0.082 0.000 2.120 56 F HA -0.204 4.322 4.527 -0.000 0.000 0.300 56 F C 2.563 178.323 175.800 -0.068 0.000 1.095 56 F CA 0.557 58.495 58.000 -0.104 0.000 1.249 56 F CB -1.198 37.714 39.000 -0.147 0.000 0.995 56 F HN 0.261 nan 8.300 nan 0.000 0.480 57 A N -0.196 122.716 122.820 0.153 0.000 1.978 57 A HA -0.216 4.105 4.320 0.001 0.000 0.220 57 A C 1.933 179.551 177.584 0.056 0.000 1.170 57 A CA 2.010 54.094 52.037 0.078 0.000 0.636 57 A CB -0.818 18.215 19.000 0.055 0.000 0.810 57 A HN 0.315 nan 8.150 nan 0.000 0.448 58 D N -0.104 120.333 120.400 0.061 0.000 2.218 58 D HA -0.105 4.536 4.640 0.001 0.000 0.204 58 D C 1.473 177.805 176.300 0.052 0.000 0.976 58 D CA 1.484 55.515 54.000 0.052 0.000 0.853 58 D CB -0.261 40.573 40.800 0.056 0.000 0.939 58 D HN 0.788 nan 8.370 nan 0.000 0.481 59 I N -4.566 116.030 120.570 0.043 0.000 3.877 59 I HA 0.449 4.620 4.170 0.001 0.000 0.332 59 I C 1.104 177.237 176.117 0.027 0.000 1.525 59 I CA -0.032 61.301 61.300 0.055 0.000 1.146 59 I CB 0.361 38.410 38.000 0.081 0.000 1.137 59 I HN -0.039 nan 8.210 nan 0.000 0.424 60 G N 2.179 110.993 108.800 0.023 0.000 2.179 60 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 60 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 60 G C 0.110 175.015 174.900 0.009 0.000 0.977 60 G CA 0.210 45.325 45.100 0.026 0.000 0.641 60 G HN 0.505 nan 8.290 nan 0.000 0.533 61 I N 1.472 122.015 120.570 -0.046 0.000 2.337 61 I HA 0.265 4.436 4.170 0.001 0.000 0.291 61 I C 0.260 176.382 176.117 0.009 0.000 1.046 61 I CA -0.207 61.028 61.300 -0.107 0.000 1.324 61 I CB 0.933 38.709 38.000 -0.374 0.000 1.409 61 I HN 0.111 nan 8.210 nan 0.000 0.494 62 E N 5.984 126.187 120.200 0.005 0.000 2.046 62 E HA 0.316 4.667 4.350 0.001 0.000 0.279 62 E C -0.791 175.829 176.600 0.034 0.000 0.989 62 E CA -0.322 56.099 56.400 0.035 0.000 0.798 62 E CB 2.089 31.807 29.700 0.030 0.000 1.086 62 E HN 0.339 nan 8.360 nan 0.000 0.399 63 V N 3.264 123.216 119.914 0.063 0.000 2.732 63 V HA 0.367 4.488 4.120 0.001 0.000 0.310 63 V C -0.675 175.457 176.094 0.063 0.000 1.053 63 V CA -0.333 62.000 62.300 0.055 0.000 0.957 63 V CB 1.842 33.666 31.823 0.002 0.000 1.018 63 V HN 0.639 nan 8.190 nan 0.000 0.452 64 E N 3.365 123.617 120.200 0.086 0.000 2.336 64 E HA 0.427 4.777 4.350 0.001 0.000 0.267 64 E C -1.928 174.730 176.600 0.097 0.000 0.906 64 E CA -0.622 55.819 56.400 0.068 0.000 0.781 64 E CB 2.795 32.493 29.700 -0.004 0.000 1.261 64 E HN 0.565 nan 8.360 nan 0.000 0.436 65 F N 2.162 122.009 119.950 -0.172 0.000 2.382 65 F HA 0.340 4.867 4.527 0.001 0.000 0.361 65 F C -1.150 174.429 175.800 -0.369 0.000 1.109 65 F CA -0.689 57.095 58.000 -0.360 0.000 1.031 65 F CB 0.768 39.548 39.000 -0.366 0.000 1.234 65 F HN 0.097 nan 8.300 nan 0.000 0.445 66 V N 6.160 125.506 119.914 -0.946 0.000 2.435 66 V HA 0.480 4.601 4.120 0.001 0.000 0.290 66 V C -0.327 175.250 176.094 -0.861 0.000 1.030 66 V CA -0.604 61.197 62.300 -0.832 0.000 0.881 66 V CB 1.479 32.732 31.823 -0.950 0.000 0.983 66 V HN 0.704 nan 8.190 nan 0.000 0.445 67 Q N 1.690 121.207 119.800 -0.472 0.000 2.445 67 Q HA 0.378 4.718 4.340 0.001 0.000 0.281 67 Q C -0.902 175.002 176.000 -0.161 0.000 1.101 67 Q CA -0.998 54.632 55.803 -0.288 0.000 0.833 67 Q CB 2.096 30.711 28.738 -0.205 0.000 1.416 67 Q HN 0.904 nan 8.270 nan 0.000 0.451 68 D N -0.215 120.126 120.400 -0.098 0.000 2.362 68 D HA -0.052 4.588 4.640 0.001 0.000 0.238 68 D C 0.915 177.148 176.300 -0.113 0.000 1.212 68 D CA 0.313 54.264 54.000 -0.082 0.000 0.902 68 D CB 0.493 41.250 40.800 -0.072 0.000 1.180 68 D HN 0.723 nan 8.370 nan 0.000 0.445 69 G N 0.426 109.163 108.800 -0.105 0.000 2.476 69 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 69 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 69 G C 1.149 175.960 174.900 -0.150 0.000 1.164 69 G CA 0.486 45.521 45.100 -0.108 0.000 0.768 69 G HN 0.680 nan 8.290 nan 0.000 0.560 70 E N 0.091 120.146 120.200 -0.242 0.000 2.502 70 E HA 0.101 4.452 4.350 0.001 0.000 0.194 70 E C 0.475 176.835 176.600 -0.400 0.000 1.062 70 E CA -0.319 55.847 56.400 -0.389 0.000 0.867 70 E CB 0.050 29.327 29.700 -0.705 0.000 0.888 70 E HN 0.346 nan 8.360 nan 0.000 0.510 71 R N -0.442 119.918 120.500 -0.234 0.000 3.525 71 R HA -0.235 4.106 4.340 0.001 0.000 0.276 71 R C 0.198 176.512 176.300 0.022 0.000 1.116 71 R CA 0.646 56.689 56.100 -0.094 0.000 0.745 71 R CB -2.682 27.593 30.300 -0.041 0.000 1.185 71 R HN 0.537 nan 8.270 nan 0.000 0.454 72 H N -0.805 118.255 119.070 -0.016 0.000 2.486 72 H HA 0.103 4.660 4.556 0.001 0.000 0.287 72 H C 0.698 176.020 175.328 -0.010 0.000 1.010 72 H CA -0.111 55.931 56.048 -0.010 0.000 1.324 72 H CB 0.315 30.072 29.762 -0.009 0.000 1.446 72 H HN 0.204 nan 8.280 nan 0.000 0.537 73 N N 1.011 119.767 118.700 0.093 0.000 2.495 73 N HA 0.284 5.025 4.740 0.001 0.000 0.280 73 N C -0.395 175.126 175.510 0.018 0.000 1.168 73 N CA -0.325 52.753 53.050 0.047 0.000 0.978 73 N CB 0.851 39.353 38.487 0.025 0.000 1.191 73 N HN 0.189 nan 8.380 nan 0.000 0.497 74 A N 0.342 123.176 122.820 0.024 0.000 2.524 74 A HA 0.465 4.786 4.320 0.001 0.000 0.250 74 A C 1.034 178.588 177.584 -0.050 0.000 1.078 74 A CA -0.006 52.050 52.037 0.030 0.000 0.761 74 A CB -0.642 18.391 19.000 0.054 0.000 1.012 74 A HN 0.627 nan 8.150 nan 0.000 0.500 75 G N 0.664 109.349 108.800 -0.191 0.000 2.634 75 G HA2 0.480 4.440 3.960 0.001 0.000 0.255 75 G HA3 0.480 4.440 3.960 0.001 0.000 0.255 75 G C -0.409 174.054 174.900 -0.729 0.000 1.205 75 G CA 0.112 44.724 45.100 -0.813 0.000 0.884 75 G HN 1.275 nan 8.290 nan 0.000 0.549 76 Y N -2.354 117.359 120.300 -0.978 0.000 2.562 76 Y HA 0.640 5.191 4.550 0.002 0.000 0.345 76 Y C -1.379 174.267 175.900 -0.423 0.000 1.045 76 Y CA -2.202 55.617 58.100 -0.468 0.000 1.028 76 Y CB 0.927 39.262 38.460 -0.208 0.000 1.297 76 Y HN 0.487 nan 8.280 nan 0.000 0.463 77 Y N 2.282 122.693 120.300 0.184 0.000 2.359 77 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 77 Y C 0.463 176.432 175.900 0.114 0.000 1.143 77 Y CA -0.148 58.031 58.100 0.132 0.000 1.318 77 Y CB 0.982 39.525 38.460 0.139 0.000 1.234 77 Y HN 0.661 nan 8.280 nan 0.000 0.522 78 R N 3.753 124.354 120.500 0.168 0.000 2.574 78 R HA 0.528 4.868 4.340 0.001 0.000 0.288 78 R C -1.735 174.624 176.300 0.098 0.000 1.004 78 R CA -0.569 55.614 56.100 0.137 0.000 0.895 78 R CB 1.020 31.354 30.300 0.056 0.000 1.191 78 R HN 0.764 nan 8.270 nan 0.000 0.444 79 I N 5.332 125.954 120.570 0.088 0.000 2.352 79 I HA 0.148 4.319 4.170 0.001 0.000 0.290 79 I C 1.470 177.616 176.117 0.049 0.000 1.036 79 I CA -0.157 61.155 61.300 0.019 0.000 1.336 79 I CB 1.536 39.472 38.000 -0.106 0.000 1.407 79 I HN 0.726 nan 8.210 nan 0.000 0.497 80 R N 3.732 124.254 120.500 0.036 0.000 2.075 80 R HA 0.004 4.344 4.340 0.001 0.000 0.226 80 R C 0.523 176.869 176.300 0.077 0.000 1.114 80 R CA 1.077 57.209 56.100 0.052 0.000 0.972 80 R CB 0.394 30.716 30.300 0.037 0.000 0.869 80 R HN 0.692 nan 8.270 nan 0.000 0.437 81 T N -2.312 112.277 114.554 0.059 0.000 2.942 81 T HA 0.223 4.574 4.350 0.001 0.000 0.327 81 T C -1.398 173.349 174.700 0.079 0.000 1.360 81 T CA -0.746 61.426 62.100 0.121 0.000 1.055 81 T CB 0.664 69.596 68.868 0.108 0.000 1.261 81 T HN 0.288 nan 8.240 nan 0.000 0.485 82 W N 3.002 124.322 121.300 0.034 0.000 3.003 82 W HA 0.396 5.056 4.660 0.001 0.000 0.257 82 W C 1.875 178.397 176.519 0.005 0.000 1.308 82 W CA 0.819 58.172 57.345 0.012 0.000 1.529 82 W CB -0.406 29.062 29.460 0.014 0.000 1.115 82 W HN 1.292 nan 8.180 nan 0.000 0.659 83 G N 2.082 111.004 108.800 0.204 0.000 2.622 83 G HA2 -0.368 3.592 3.960 0.001 0.000 0.307 83 G HA3 -0.368 3.592 3.960 0.001 0.000 0.307 83 G C -0.916 174.061 174.900 0.129 0.000 1.226 83 G CA 0.771 45.947 45.100 0.127 0.000 0.997 83 G HN 0.129 nan 8.290 nan 0.000 0.551 84 P HA 0.246 nan 4.420 nan 0.000 0.245 84 P C 0.463 177.818 177.300 0.092 0.000 1.212 84 P CA 0.406 63.552 63.100 0.077 0.000 0.774 84 P CB 0.085 31.817 31.700 0.054 0.000 0.999 85 I N 0.211 120.875 120.570 0.156 0.000 2.396 85 I HA 0.136 4.307 4.170 0.001 0.000 0.292 85 I C 0.801 177.014 176.117 0.159 0.000 0.999 85 I CA -0.826 60.583 61.300 0.181 0.000 1.310 85 I CB 1.059 39.224 38.000 0.276 0.000 1.404 85 I HN -0.124 nan 8.210 nan 0.000 0.496 86 S N 3.645 119.368 115.700 0.037 0.000 2.416 86 S HA 0.135 4.606 4.470 0.001 0.000 0.287 86 S C 1.347 175.812 174.600 -0.224 0.000 1.139 86 S CA -0.306 57.865 58.200 -0.049 0.000 1.058 86 S CB 0.384 63.607 63.200 0.039 0.000 0.967 86 S HN 0.723 nan 8.310 nan 0.000 0.495 87 S N 5.177 120.458 115.700 -0.697 0.000 2.399 87 S HA -0.084 4.387 4.470 0.001 0.000 0.231 87 S C 2.079 176.454 174.600 -0.376 0.000 1.022 87 S CA 0.820 58.321 58.200 -1.165 0.000 0.983 87 S CB -0.718 61.458 63.200 -1.706 0.000 0.803 87 S HN 0.915 nan 8.310 nan 0.000 0.480 88 A N 1.000 123.702 122.820 -0.196 0.000 1.978 88 A HA 0.058 4.379 4.320 0.001 0.000 0.220 88 A C 1.040 178.672 177.584 0.081 0.000 1.170 88 A CA 0.742 52.756 52.037 -0.039 0.000 0.636 88 A CB -1.078 17.912 19.000 -0.016 0.000 0.810 88 A HN 0.785 nan 8.150 nan 0.000 0.448 92 T N -0.246 114.216 114.554 -0.153 0.000 3.014 92 T HA -0.016 4.335 4.350 0.001 0.000 0.263 92 T C 0.894 175.261 174.700 -0.555 0.000 1.078 92 T CA 0.979 62.877 62.100 -0.336 0.000 1.135 92 T CB 0.055 68.670 68.868 -0.422 0.000 0.895 92 T HN 0.179 nan 8.240 nan 0.000 0.480 93 H N -0.261 118.533 119.070 -0.460 0.000 2.528 93 H HA 0.411 4.968 4.556 0.001 0.000 0.282 93 H C 1.667 176.840 175.328 -0.259 0.000 1.097 93 H CA -0.355 55.421 56.048 -0.452 0.000 1.121 93 H CB -0.055 29.186 29.762 -0.869 0.000 1.590 93 H HN 0.040 nan 8.280 nan 0.000 0.553 94 V N 0.681 120.513 119.914 -0.136 0.000 2.220 94 V HA -0.339 3.781 4.120 0.001 0.000 0.250 94 V C 1.760 177.828 176.094 -0.043 0.000 1.056 94 V CA 2.326 64.575 62.300 -0.085 0.000 1.016 94 V CB -0.198 31.556 31.823 -0.116 0.000 0.639 94 V HN 0.485 nan 8.190 nan 0.000 0.446 95 D N -0.523 119.844 120.400 -0.054 0.000 2.126 95 D HA -0.234 4.407 4.640 0.001 0.000 0.190 95 D C 2.156 178.422 176.300 -0.057 0.000 1.001 95 D CA 1.851 55.824 54.000 -0.046 0.000 0.841 95 D CB -0.359 40.411 40.800 -0.049 0.000 0.949 95 D HN 0.660 nan 8.370 nan 0.000 0.446 96 E N 0.366 120.532 120.200 -0.057 0.000 2.038 96 E HA -0.159 4.192 4.350 0.001 0.000 0.195 96 E C 2.131 178.710 176.600 -0.035 0.000 1.000 96 E CA 1.018 57.399 56.400 -0.033 0.000 0.803 96 E CB 0.074 29.769 29.700 -0.008 0.000 0.750 96 E HN 0.032 nan 8.360 nan 0.000 0.448 97 V N 1.396 121.287 119.914 -0.037 0.000 2.343 97 V HA -0.248 3.873 4.120 0.001 0.000 0.247 97 V C 2.525 178.494 176.094 -0.208 0.000 1.051 97 V CA 2.074 64.335 62.300 -0.066 0.000 1.036 97 V CB -0.532 31.290 31.823 -0.002 0.000 0.654 97 V HN 0.283 nan 8.190 nan 0.000 0.451 98 K N -0.267 119.971 120.400 -0.271 0.000 2.152 98 K HA -0.215 4.105 4.320 0.001 0.000 0.206 98 K C 2.466 178.933 176.600 -0.221 0.000 1.048 98 K CA 1.738 57.789 56.287 -0.393 0.000 0.933 98 K CB -0.201 32.160 32.500 -0.231 0.000 0.721 98 K HN 0.447 nan 8.250 nan 0.000 0.447 99 S N 0.585 116.208 115.700 -0.128 0.000 2.335 99 S HA -0.051 4.419 4.470 0.001 0.000 0.217 99 S C 1.941 176.499 174.600 -0.071 0.000 1.032 99 S CA 0.816 58.969 58.200 -0.079 0.000 0.985 99 S CB -0.276 62.896 63.200 -0.047 0.000 0.896 99 S HN 0.333 nan 8.310 nan 0.000 0.445 100 L N 1.124 122.310 121.223 -0.061 0.000 2.089 100 L HA -0.158 4.183 4.340 0.001 0.000 0.213 100 L C 2.405 179.240 176.870 -0.058 0.000 1.079 100 L CA 1.310 56.126 54.840 -0.039 0.000 0.758 100 L CB -0.545 41.502 42.059 -0.019 0.000 0.891 100 L HN 0.372 nan 8.230 nan 0.000 0.433 101 L N -0.756 120.403 121.223 -0.107 0.000 2.240 101 L HA 0.036 4.377 4.340 0.001 0.000 0.211 101 L C 1.404 178.222 176.870 -0.086 0.000 1.106 101 L CA 0.669 55.443 54.840 -0.110 0.000 0.793 101 L CB -0.513 41.432 42.059 -0.189 0.000 0.927 101 L HN 0.509 nan 8.230 nan 0.000 0.446 102 G N -0.369 108.377 108.800 -0.090 0.000 2.212 102 G HA2 -0.224 3.737 3.960 0.001 0.000 0.255 102 G HA3 -0.224 3.737 3.960 0.001 0.000 0.255 102 G C 0.609 175.476 174.900 -0.056 0.000 1.062 102 G CA 0.245 45.310 45.100 -0.059 0.000 0.815 102 G HN 0.096 nan 8.290 nan 0.000 0.497 103 V N -0.041 119.819 119.914 -0.091 0.000 2.307 103 V HA -0.104 4.016 4.120 0.001 0.000 0.245 103 V C 2.517 178.604 176.094 -0.012 0.000 1.045 103 V CA 2.368 64.636 62.300 -0.053 0.000 1.024 103 V CB -0.293 31.477 31.823 -0.089 0.000 0.651 103 V HN 0.429 nan 8.190 nan 0.000 0.449 104 D N 0.715 121.104 120.400 -0.018 0.000 2.309 104 D HA -0.048 4.593 4.640 0.001 0.000 0.212 104 D C 1.193 177.494 176.300 0.002 0.000 0.968 104 D CA 1.335 55.336 54.000 0.002 0.000 0.882 104 D CB -0.310 40.489 40.800 -0.000 0.000 0.918 104 D HN 0.675 nan 8.370 nan 0.000 0.503 105 D N -0.201 120.196 120.400 -0.006 0.000 3.168 105 D HA 0.483 5.124 4.640 0.001 0.000 0.255 105 D C 0.924 177.225 176.300 0.003 0.000 1.314 105 D CA 0.143 54.142 54.000 -0.002 0.000 0.900 105 D CB -0.419 40.377 40.800 -0.006 0.000 1.072 105 D HN 0.146 nan 8.370 nan 0.000 0.487 106 A N 0.512 123.338 122.820 0.010 0.000 2.416 106 A HA 0.489 4.809 4.320 0.001 0.000 0.252 106 A C 1.140 178.734 177.584 0.016 0.000 1.353 106 A CA -0.028 52.019 52.037 0.016 0.000 0.996 106 A CB -0.479 18.537 19.000 0.027 0.000 0.961 106 A HN 0.461 nan 8.150 nan 0.000 0.523 107 V N 0.000 119.921 119.914 0.012 0.000 2.409 107 V HA 0.000 4.121 4.120 0.001 0.000 0.244 107 V CA 0.000 62.307 62.300 0.011 0.000 1.235 107 V CB 0.000 31.828 31.823 0.008 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556