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 3knn_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 0.698 119.401 118.700 0.005 0.000 2.381 9 N HA 0.301 5.041 4.740 -0.000 0.000 0.294 9 N C -1.238 174.276 175.510 0.006 0.000 1.216 9 N CA -0.566 52.487 53.050 0.005 0.000 0.803 9 N CB 1.814 40.306 38.487 0.008 0.000 1.372 9 N HN 0.024 nan 8.380 nan 0.000 0.500 10 L N 0.380 121.607 121.223 0.007 0.000 2.375 10 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 10 L C 0.168 177.046 176.870 0.012 0.000 1.107 10 L CA -0.287 54.557 54.840 0.008 0.000 0.806 10 L CB 0.916 42.979 42.059 0.006 0.000 1.146 10 L HN 0.489 nan 8.230 nan 0.000 0.447 11 S N 3.967 119.674 115.700 0.012 0.000 3.513 11 S HA 0.282 4.752 4.470 -0.000 0.000 0.209 11 S C 0.686 175.296 174.600 0.017 0.000 1.446 11 S CA 0.077 58.286 58.200 0.015 0.000 1.150 11 S CB 0.356 63.563 63.200 0.011 0.000 1.266 11 S HN 0.711 nan 8.310 nan 0.000 0.502 12 A N 0.946 123.779 122.820 0.021 0.000 2.390 12 A HA 0.262 4.582 4.320 -0.000 0.000 0.225 12 A C 1.558 179.166 177.584 0.040 0.000 1.232 12 A CA -0.173 51.878 52.037 0.024 0.000 0.964 12 A CB -0.192 18.818 19.000 0.017 0.000 1.064 12 A HN 0.560 nan 8.150 nan 0.000 0.525 13 L N -0.414 120.837 121.223 0.047 0.000 2.261 13 L HA 0.020 4.360 4.340 -0.000 0.000 0.216 13 L C 1.808 178.737 176.870 0.097 0.000 1.114 13 L CA 2.379 57.270 54.840 0.085 0.000 0.777 13 L CB -1.159 40.947 42.059 0.079 0.000 0.910 13 L HN 0.342 nan 8.230 nan 0.000 0.440 14 K N -0.149 120.283 120.400 0.053 0.000 2.281 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 14 K C 2.176 178.798 176.600 0.035 0.000 1.046 14 K CA 0.711 57.017 56.287 0.032 0.000 0.938 14 K CB -0.051 32.461 32.500 0.019 0.000 0.737 14 K HN 0.251 nan 8.250 nan 0.000 0.458 15 R N -0.006 120.527 120.500 0.055 0.000 2.115 15 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 15 R C 2.157 178.513 176.300 0.093 0.000 1.100 15 R CA 1.344 57.478 56.100 0.056 0.000 0.980 15 R CB -0.599 29.731 30.300 0.050 0.000 0.875 15 R HN 0.571 nan 8.270 nan 0.000 0.445 16 H N 0.665 119.737 119.070 0.002 0.000 2.299 16 H HA -0.024 4.532 4.556 -0.000 0.000 0.302 16 H C 1.806 177.135 175.328 0.002 0.000 1.078 16 H CA 1.329 57.379 56.048 0.002 0.000 1.323 16 H CB 0.307 30.070 29.762 0.002 0.000 1.381 16 H HN 0.053 nan 8.280 nan 0.000 0.498 17 R N 0.447 120.847 120.500 -0.166 0.000 2.083 17 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 17 R C 2.670 178.896 176.300 -0.123 0.000 1.137 17 R CA 1.672 57.637 56.100 -0.225 0.000 0.951 17 R CB -0.394 29.841 30.300 -0.108 0.000 0.851 17 R HN 0.529 nan 8.270 nan 0.000 0.434 18 Q N 0.313 120.083 119.800 -0.051 0.000 2.061 18 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 18 Q C 2.336 178.323 176.000 -0.021 0.000 0.984 18 Q CA 1.939 57.728 55.803 -0.024 0.000 0.846 18 Q CB -0.158 28.579 28.738 -0.001 0.000 0.902 18 Q HN 0.263 nan 8.270 nan 0.000 0.421 19 S N 0.377 116.075 115.700 -0.004 0.000 2.389 19 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 19 S C 1.907 176.500 174.600 -0.012 0.000 1.048 19 S CA 1.636 59.846 58.200 0.016 0.000 1.117 19 S CB -0.583 62.663 63.200 0.077 0.000 1.020 19 S HN 0.369 nan 8.310 nan 0.000 0.430 20 L N 0.927 122.111 121.223 -0.065 0.000 1.987 20 L HA -0.309 4.031 4.340 -0.000 0.000 0.230 20 L C 2.664 179.508 176.870 -0.043 0.000 1.089 20 L CA 2.531 57.325 54.840 -0.077 0.000 0.802 20 L CB -1.148 40.816 42.059 -0.157 0.000 0.905 20 L HN 0.361 nan 8.230 nan 0.000 0.441 21 K N -0.067 120.306 120.400 -0.046 0.000 2.034 21 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 21 K C 2.155 178.746 176.600 -0.015 0.000 1.051 21 K CA 1.956 58.227 56.287 -0.028 0.000 0.931 21 K CB -0.348 32.137 32.500 -0.025 0.000 0.715 21 K HN 0.299 nan 8.250 nan 0.000 0.446 22 R N 0.511 121.005 120.500 -0.010 0.000 2.094 22 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 22 R C 2.556 178.859 176.300 0.004 0.000 1.137 22 R CA 1.872 57.973 56.100 0.001 0.000 0.943 22 R CB -0.463 29.842 30.300 0.007 0.000 0.850 22 R HN 0.273 nan 8.270 nan 0.000 0.433 23 R N 0.967 121.470 120.500 0.005 0.000 2.096 23 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 23 R C 2.234 178.537 176.300 0.004 0.000 1.127 23 R CA 1.183 57.288 56.100 0.009 0.000 0.968 23 R CB -0.243 30.066 30.300 0.014 0.000 0.861 23 R HN 0.216 nan 8.270 nan 0.000 0.440 24 L N 1.200 122.422 121.223 -0.002 0.000 2.056 24 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 24 L C 2.424 179.292 176.870 -0.003 0.000 1.078 24 L CA 1.739 56.577 54.840 -0.004 0.000 0.749 24 L CB -0.808 41.245 42.059 -0.011 0.000 0.901 24 L HN 0.317 nan 8.230 nan 0.000 0.433 25 R N 0.519 121.017 120.500 -0.003 0.000 2.081 25 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 25 R C 1.802 178.101 176.300 -0.002 0.000 1.131 25 R CA 2.022 58.120 56.100 -0.003 0.000 0.960 25 R CB -0.114 30.185 30.300 -0.002 0.000 0.856 25 R HN 0.750 nan 8.270 nan 0.000 0.436 26 N N -0.861 117.840 118.700 0.001 0.000 2.325 26 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 26 N C 1.573 177.085 175.510 0.002 0.000 1.088 26 N CA -0.267 52.785 53.050 0.002 0.000 0.879 26 N CB 0.066 38.557 38.487 0.007 0.000 0.983 26 N HN -0.060 nan 8.380 nan 0.000 0.471 27 K N 2.097 122.499 120.400 0.003 0.000 2.032 27 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 27 K C 1.840 178.441 176.600 0.000 0.000 1.048 27 K CA 1.424 57.713 56.287 0.003 0.000 0.927 27 K CB -0.532 31.970 32.500 0.003 0.000 0.712 27 K HN 0.246 nan 8.250 nan 0.000 0.441 28 A N 2.672 125.491 122.820 -0.001 0.000 1.952 28 A HA -0.250 4.070 4.320 -0.000 0.000 0.206 28 A C 1.890 179.472 177.584 -0.004 0.000 1.213 28 A CA 2.908 54.943 52.037 -0.003 0.000 0.690 28 A CB -1.012 17.985 19.000 -0.004 0.000 0.854 28 A HN 0.536 nan 8.150 nan 0.000 0.485 29 K N -0.878 119.519 120.400 -0.006 0.000 2.448 29 K HA -0.225 4.095 4.320 -0.000 0.000 0.200 29 K C 1.742 178.337 176.600 -0.008 0.000 1.045 29 K CA 1.619 57.901 56.287 -0.008 0.000 0.933 29 K CB -0.178 32.315 32.500 -0.012 0.000 0.755 29 K HN 0.285 nan 8.250 nan 0.000 0.481 30 K N 1.646 122.043 120.400 -0.005 0.000 1.980 30 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 30 K C 2.455 179.053 176.600 -0.003 0.000 1.043 30 K CA 1.830 58.115 56.287 -0.003 0.000 0.938 30 K CB -0.401 32.099 32.500 0.000 0.000 0.724 30 K HN 0.383 nan 8.250 nan 0.000 0.438 31 S N 0.945 116.644 115.700 -0.002 0.000 2.402 31 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 31 S C 2.161 176.759 174.600 -0.003 0.000 1.030 31 S CA 1.332 59.531 58.200 -0.001 0.000 1.003 31 S CB -0.435 62.765 63.200 -0.001 0.000 0.813 31 S HN 0.330 nan 8.310 nan 0.000 0.477 32 A N 3.439 126.257 122.820 -0.004 0.000 1.837 32 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 32 A C 2.246 179.826 177.584 -0.005 0.000 1.210 32 A CA 1.809 53.843 52.037 -0.005 0.000 0.632 32 A CB -1.124 17.872 19.000 -0.007 0.000 0.843 32 A HN 0.481 nan 8.150 nan 0.000 0.448 33 I N 0.109 120.675 120.570 -0.007 0.000 2.121 33 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 33 I C 2.217 178.331 176.117 -0.004 0.000 1.047 33 I CA 2.328 63.624 61.300 -0.007 0.000 1.308 33 I CB -1.638 36.357 38.000 -0.007 0.000 1.015 33 I HN 0.434 nan 8.210 nan 0.000 0.410 34 K N 0.672 121.070 120.400 -0.003 0.000 1.974 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.229 34 K C 2.003 178.602 176.600 -0.002 0.000 1.038 34 K CA 2.854 59.140 56.287 -0.002 0.000 1.034 34 K CB -0.977 31.522 32.500 -0.001 0.000 0.742 34 K HN 0.506 nan 8.250 nan 0.000 0.446 35 T N 1.190 115.743 114.554 -0.002 0.000 2.721 35 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 35 T C 1.817 176.516 174.700 -0.002 0.000 1.038 35 T CA 1.265 63.364 62.100 -0.002 0.000 1.145 35 T CB -0.328 68.539 68.868 -0.002 0.000 0.858 35 T HN 0.090 nan 8.240 nan 0.000 0.459 36 L N 1.067 122.288 121.223 -0.003 0.000 2.027 36 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 36 L C 2.666 179.534 176.870 -0.003 0.000 1.074 36 L CA 1.778 56.616 54.840 -0.004 0.000 0.745 36 L CB -1.358 40.698 42.059 -0.005 0.000 0.898 36 L HN 0.347 nan 8.230 nan 0.000 0.433 37 S N 0.020 115.718 115.700 -0.003 0.000 2.343 37 S HA -0.212 4.258 4.470 -0.000 0.000 0.219 37 S C 1.774 176.373 174.600 -0.002 0.000 1.033 37 S CA 1.300 59.498 58.200 -0.003 0.000 1.014 37 S CB -0.146 63.052 63.200 -0.003 0.000 0.915 37 S HN 0.349 nan 8.310 nan 0.000 0.435 38 K N 1.101 121.500 120.400 -0.002 0.000 2.066 38 K HA -0.283 4.037 4.320 -0.000 0.000 0.221 38 K C 2.142 178.741 176.600 -0.001 0.000 1.056 38 K CA 1.928 58.214 56.287 -0.001 0.000 0.950 38 K CB -0.324 32.175 32.500 -0.001 0.000 0.726 38 K HN 0.289 nan 8.250 nan 0.000 0.456 39 K N -0.053 120.346 120.400 -0.002 0.000 2.074 39 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 39 K C 2.249 178.848 176.600 -0.002 0.000 1.048 39 K CA 1.369 57.655 56.287 -0.002 0.000 0.926 39 K CB -0.257 32.242 32.500 -0.002 0.000 0.713 39 K HN 0.251 nan 8.250 nan 0.000 0.444 40 A N 2.166 124.985 122.820 -0.002 0.000 1.873 40 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 40 A C 2.203 179.786 177.584 -0.001 0.000 1.193 40 A CA 2.097 54.133 52.037 -0.002 0.000 0.629 40 A CB -0.915 18.084 19.000 -0.002 0.000 0.826 40 A HN 0.446 nan 8.150 nan 0.000 0.447 41 I N -2.446 118.124 120.570 -0.001 0.000 2.252 41 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 41 I C 2.478 178.595 176.117 -0.001 0.000 1.102 41 I CA 2.142 63.441 61.300 -0.001 0.000 1.385 41 I CB -0.901 37.098 38.000 -0.001 0.000 1.064 41 I HN 0.379 nan 8.210 nan 0.000 0.414 42 Q N 2.207 122.006 119.800 -0.001 0.000 2.077 42 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 42 Q C 2.111 178.110 176.000 -0.001 0.000 0.989 42 Q CA 2.231 58.034 55.803 -0.001 0.000 0.853 42 Q CB -0.582 28.155 28.738 -0.001 0.000 0.907 42 Q HN 0.671 nan 8.270 nan 0.000 0.418 43 L N -0.455 120.767 121.223 -0.001 0.000 2.072 43 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 43 L C 2.466 179.335 176.870 -0.001 0.000 1.079 43 L CA 0.804 55.644 54.840 -0.001 0.000 0.752 43 L CB -0.838 41.220 42.059 -0.001 0.000 0.906 43 L HN 0.348 nan 8.230 nan 0.000 0.436 44 A N -0.300 122.519 122.820 -0.001 0.000 1.908 44 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 44 A C 2.302 179.886 177.584 -0.001 0.000 1.181 44 A CA 1.890 53.926 52.037 -0.001 0.000 0.627 44 A CB -0.597 18.403 19.000 -0.001 0.000 0.818 44 A HN 0.478 nan 8.150 nan 0.000 0.445 45 Q N 0.074 119.874 119.800 -0.001 0.000 2.016 45 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 45 Q C 2.041 178.040 176.000 -0.000 0.000 0.978 45 Q CA 2.203 58.006 55.803 -0.000 0.000 0.833 45 Q CB -0.434 28.304 28.738 -0.000 0.000 0.895 45 Q HN 0.786 nan 8.270 nan 0.000 0.427 46 E N -0.852 119.347 120.200 -0.000 0.000 2.086 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.205 46 E C 0.795 177.394 176.600 -0.000 0.000 1.027 46 E CA 2.024 58.423 56.400 -0.000 0.000 0.830 46 E CB -0.245 29.454 29.700 -0.001 0.000 0.751 46 E HN 0.655 nan 8.360 nan 0.000 0.456 47 G N -0.618 108.182 108.800 -0.000 0.000 2.559 47 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.202 47 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.202 47 G C 0.286 175.186 174.900 -0.001 0.000 0.992 47 G CA 0.049 45.148 45.100 -0.000 0.000 0.764 47 G HN 0.009 nan 8.290 nan 0.000 0.525 48 K N 0.386 120.785 120.400 -0.001 0.000 2.803 48 K HA 0.617 4.937 4.320 -0.000 0.000 0.314 48 K C 1.393 177.992 176.600 -0.001 0.000 1.094 48 K CA 1.020 57.307 56.287 -0.001 0.000 0.954 48 K CB -0.250 32.250 32.500 -0.001 0.000 0.951 48 K HN 1.070 nan 8.250 nan 0.000 0.471 49 A N -0.546 122.274 122.820 -0.001 0.000 2.363 49 A HA -0.040 4.280 4.320 -0.000 0.000 0.127 49 A C 1.677 179.261 177.584 -0.001 0.000 1.514 49 A CA 0.646 52.682 52.037 -0.001 0.000 2.547 49 A CB -0.590 18.409 19.000 -0.001 0.000 2.626 49 A HN 0.559 nan 8.150 nan 0.000 1.136 50 E N 1.509 121.708 120.200 -0.001 0.000 2.048 50 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 50 E C 1.579 178.178 176.600 -0.002 0.000 1.021 50 E CA 1.867 58.267 56.400 -0.001 0.000 0.825 50 E CB -0.804 28.895 29.700 -0.001 0.000 0.756 50 E HN 0.806 nan 8.360 nan 0.000 0.454 51 E N 1.378 121.577 120.200 -0.001 0.000 2.204 51 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 51 E C 2.146 178.745 176.600 -0.002 0.000 0.990 51 E CA 1.026 57.425 56.400 -0.002 0.000 0.821 51 E CB -0.212 29.487 29.700 -0.002 0.000 0.750 51 E HN 0.368 nan 8.360 nan 0.000 0.477 52 A N 1.806 124.625 122.820 -0.002 0.000 1.930 52 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 52 A C 2.277 179.860 177.584 -0.002 0.000 1.175 52 A CA 0.985 53.021 52.037 -0.002 0.000 0.627 52 A CB -0.463 18.536 19.000 -0.001 0.000 0.815 52 A HN 0.252 nan 8.150 nan 0.000 0.443 53 L N -0.915 120.307 121.223 -0.002 0.000 2.023 53 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 53 L C 2.586 179.455 176.870 -0.002 0.000 1.073 53 L CA 1.846 56.685 54.840 -0.002 0.000 0.745 53 L CB -0.696 41.362 42.059 -0.002 0.000 0.900 53 L HN 0.452 nan 8.230 nan 0.000 0.435 54 K N 0.675 121.073 120.400 -0.002 0.000 2.052 54 K HA -0.255 4.065 4.320 -0.000 0.000 0.215 54 K C 2.075 178.673 176.600 -0.003 0.000 1.053 54 K CA 1.789 58.074 56.287 -0.003 0.000 0.934 54 K CB -0.081 32.418 32.500 -0.003 0.000 0.717 54 K HN 0.074 nan 8.250 nan 0.000 0.450 55 I N 1.153 121.721 120.570 -0.003 0.000 2.118 55 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 55 I C 2.544 178.659 176.117 -0.004 0.000 1.070 55 I CA 1.848 63.146 61.300 -0.003 0.000 1.327 55 I CB -1.079 36.919 38.000 -0.003 0.000 1.034 55 I HN 0.504 nan 8.210 nan 0.000 0.405 56 M N 0.417 120.015 119.600 -0.003 0.000 2.088 56 M HA -0.317 4.163 4.480 -0.000 0.000 0.256 56 M C 2.504 178.802 176.300 -0.004 0.000 1.071 56 M CA 2.145 57.443 55.300 -0.004 0.000 1.097 56 M CB -0.269 32.330 32.600 -0.003 0.000 1.315 56 M HN 0.027 nan 8.290 nan 0.000 0.406 57 R N 0.154 120.652 120.500 -0.004 0.000 2.097 57 R HA -0.253 4.087 4.340 -0.000 0.000 0.236 57 R C 2.205 178.502 176.300 -0.006 0.000 1.135 57 R CA 2.430 58.527 56.100 -0.005 0.000 0.934 57 R CB -0.359 29.939 30.300 -0.004 0.000 0.846 57 R HN 0.237 nan 8.270 nan 0.000 0.431 58 K N 0.080 120.477 120.400 -0.006 0.000 2.113 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 58 K C 1.680 178.275 176.600 -0.008 0.000 1.047 58 K CA 1.784 58.067 56.287 -0.007 0.000 0.928 58 K CB -0.408 32.089 32.500 -0.006 0.000 0.716 58 K HN 0.345 nan 8.250 nan 0.000 0.446 59 A N 0.526 123.342 122.820 -0.007 0.000 1.855 59 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 59 A C 2.166 179.744 177.584 -0.010 0.000 1.191 59 A CA 1.804 53.836 52.037 -0.008 0.000 0.613 59 A CB -0.742 18.254 19.000 -0.006 0.000 0.829 59 A HN 0.551 nan 8.150 nan 0.000 0.442 60 E N -0.278 119.917 120.200 -0.009 0.000 2.070 60 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 60 E C 2.222 178.814 176.600 -0.014 0.000 1.004 60 E CA 1.505 57.898 56.400 -0.010 0.000 0.805 60 E CB -0.180 29.515 29.700 -0.008 0.000 0.744 60 E HN 0.571 nan 8.360 nan 0.000 0.451 61 S N 0.070 115.762 115.700 -0.013 0.000 2.363 61 S HA -0.196 4.274 4.470 -0.000 0.000 0.218 61 S C 2.050 176.639 174.600 -0.020 0.000 1.035 61 S CA 1.617 59.808 58.200 -0.015 0.000 1.043 61 S CB -0.522 62.671 63.200 -0.012 0.000 0.986 61 S HN 0.356 nan 8.310 nan 0.000 0.423 62 L N 1.042 122.255 121.223 -0.017 0.000 2.103 62 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 62 L C 2.324 179.178 176.870 -0.026 0.000 1.080 62 L CA 1.489 56.318 54.840 -0.019 0.000 0.764 62 L CB -0.637 41.413 42.059 -0.015 0.000 0.890 62 L HN 0.436 nan 8.230 nan 0.000 0.435 63 I N -0.197 120.358 120.570 -0.025 0.000 2.087 63 I HA -0.293 3.877 4.170 -0.000 0.000 0.231 63 I C 1.926 178.015 176.117 -0.047 0.000 1.058 63 I CA 1.707 62.989 61.300 -0.030 0.000 1.328 63 I CB -0.467 37.519 38.000 -0.022 0.000 1.079 63 I HN 0.178 nan 8.210 nan 0.000 0.397 64 D N 0.874 121.248 120.400 -0.043 0.000 2.315 64 D HA -0.177 4.463 4.640 -0.000 0.000 0.211 64 D C 2.046 178.305 176.300 -0.069 0.000 0.977 64 D CA 0.830 54.796 54.000 -0.057 0.000 0.894 64 D CB -0.045 40.732 40.800 -0.037 0.000 0.910 64 D HN 0.165 nan 8.370 nan 0.000 0.490 65 K N 0.371 120.739 120.400 -0.054 0.000 1.984 65 K HA 0.012 4.332 4.320 -0.000 0.000 0.209 65 K C 2.093 178.651 176.600 -0.071 0.000 1.046 65 K CA 1.130 57.386 56.287 -0.051 0.000 0.934 65 K CB -0.519 31.960 32.500 -0.034 0.000 0.717 65 K HN 0.159 nan 8.250 nan 0.000 0.438 66 A N 1.057 123.834 122.820 -0.071 0.000 2.067 66 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 66 A C 2.179 179.668 177.584 -0.158 0.000 1.158 66 A CA 1.636 53.624 52.037 -0.081 0.000 0.661 66 A CB -0.369 18.599 19.000 -0.053 0.000 0.801 66 A HN 0.310 nan 8.150 nan 0.000 0.452 67 A N -0.204 122.484 122.820 -0.220 0.000 2.168 67 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 67 A C 1.981 179.123 177.584 -0.736 0.000 1.152 67 A CA 1.293 53.048 52.037 -0.471 0.000 0.716 67 A CB -0.273 18.548 19.000 -0.297 0.000 0.794 67 A HN 0.547 nan 8.150 nan 0.000 0.465 68 K N -0.086 120.119 120.400 -0.326 0.000 2.001 68 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 68 K C 1.555 178.103 176.600 -0.085 0.000 1.048 68 K CA 0.956 57.138 56.287 -0.175 0.000 0.932 68 K CB -0.301 32.155 32.500 -0.073 0.000 0.715 68 K HN 0.438 nan 8.250 nan 0.000 0.437 69 G N 0.066 108.824 108.800 -0.070 0.000 2.531 69 G HA2 0.014 3.974 3.960 -0.000 0.000 0.253 69 G HA3 0.014 3.974 3.960 -0.000 0.000 0.253 69 G C 0.493 175.477 174.900 0.139 0.000 1.439 69 G CA -0.391 44.735 45.100 0.043 0.000 1.056 69 G HN 0.107 nan 8.290 nan 0.000 0.555 70 S N -0.315 115.459 115.700 0.125 0.000 2.603 70 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 70 S C 1.540 176.214 174.600 0.125 0.000 0.967 70 S CA 0.398 58.693 58.200 0.158 0.000 0.920 70 S CB -0.136 63.114 63.200 0.082 0.000 0.773 70 S HN 0.551 nan 8.310 nan 0.000 0.529 71 T N 3.611 118.205 114.554 0.067 0.000 4.842 71 T HA 0.164 4.514 4.350 -0.000 0.000 0.411 71 T C 1.152 175.887 174.700 0.059 0.000 1.089 71 T CA -0.139 61.983 62.100 0.037 0.000 0.931 71 T CB -0.413 68.454 68.868 -0.001 0.000 1.582 71 T HN 0.449 nan 8.240 nan 0.000 0.470 72 L N -0.605 120.632 121.223 0.024 0.000 2.371 72 L HA 0.251 4.591 4.340 -0.000 0.000 0.234 72 L C 0.836 177.754 176.870 0.080 0.000 1.230 72 L CA -0.222 54.645 54.840 0.044 0.000 0.825 72 L CB 0.084 42.150 42.059 0.012 0.000 1.157 72 L HN 0.588 nan 8.230 nan 0.000 0.565 73 H N -2.140 116.931 119.070 0.002 0.000 5.148 73 H HA 0.127 4.683 4.556 0.000 0.000 0.217 73 H C 0.386 175.715 175.328 0.001 0.000 1.296 73 H CA 0.033 56.082 56.048 0.001 0.000 0.292 73 H CB 0.095 29.858 29.762 0.002 0.000 1.598 73 H HN 0.575 nan 8.280 nan 0.000 0.377 74 K N 1.052 121.617 120.400 0.275 0.000 2.585 74 K HA -0.256 4.064 4.320 -0.000 0.000 0.099 74 K C 1.199 177.853 176.600 0.090 0.000 0.735 74 K CA 1.880 58.244 56.287 0.128 0.000 0.825 74 K CB -1.420 31.113 32.500 0.055 0.000 0.283 74 K HN 0.617 nan 8.250 nan 0.000 1.066 75 N N 0.972 119.704 118.700 0.053 0.000 2.416 75 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 75 N C 1.711 177.240 175.510 0.031 0.000 1.036 75 N CA 0.729 53.800 53.050 0.035 0.000 0.901 75 N CB -0.055 38.446 38.487 0.024 0.000 0.976 75 N HN 0.514 nan 8.380 nan 0.000 0.444 76 A N 1.607 124.450 122.820 0.039 0.000 2.054 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.223 76 A C 2.354 179.950 177.584 0.020 0.000 1.169 76 A CA 2.007 54.063 52.037 0.031 0.000 0.655 76 A CB -0.500 18.526 19.000 0.043 0.000 0.812 76 A HN 0.380 nan 8.150 nan 0.000 0.462 77 A N -0.744 122.088 122.820 0.019 0.000 1.878 77 A HA 0.384 4.704 4.320 -0.000 0.000 0.213 77 A C 2.421 180.004 177.584 -0.000 0.000 1.192 77 A CA 1.467 53.502 52.037 -0.003 0.000 0.619 77 A CB -0.901 18.085 19.000 -0.023 0.000 0.837 77 A HN 1.103 nan 8.150 nan 0.000 0.446 78 A N -0.627 122.198 122.820 0.008 0.000 2.121 78 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 78 A C 2.110 179.698 177.584 0.006 0.000 1.154 78 A CA 1.186 53.227 52.037 0.007 0.000 0.679 78 A CB -0.393 18.614 19.000 0.012 0.000 0.795 78 A HN 0.519 nan 8.150 nan 0.000 0.458 79 R N -0.262 120.243 120.500 0.008 0.000 2.089 79 R HA -0.077 4.263 4.340 -0.000 0.000 0.222 79 R C 2.402 178.704 176.300 0.004 0.000 1.151 79 R CA 1.279 57.384 56.100 0.007 0.000 0.908 79 R CB -0.341 29.964 30.300 0.010 0.000 0.813 79 R HN 0.455 nan 8.270 nan 0.000 0.440 80 R N 1.127 121.628 120.500 0.003 0.000 2.190 80 R HA -0.274 4.066 4.340 -0.000 0.000 0.255 80 R C 2.198 178.498 176.300 -0.001 0.000 1.143 80 R CA 1.967 58.068 56.100 0.000 0.000 0.965 80 R CB -0.696 29.603 30.300 -0.002 0.000 0.889 80 R HN 0.323 nan 8.270 nan 0.000 0.448 81 K N 0.779 121.178 120.400 -0.002 0.000 1.988 81 K HA -0.199 4.121 4.320 -0.000 0.000 0.221 81 K C 2.571 179.170 176.600 -0.001 0.000 1.053 81 K CA 2.463 58.748 56.287 -0.002 0.000 0.959 81 K CB -0.325 32.173 32.500 -0.003 0.000 0.728 81 K HN 0.339 nan 8.250 nan 0.000 0.447 82 S N 1.046 116.746 115.700 0.000 0.000 2.359 82 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 82 S C 2.040 176.641 174.600 0.001 0.000 1.038 82 S CA 1.332 59.533 58.200 0.001 0.000 1.051 82 S CB -0.594 62.607 63.200 0.002 0.000 0.944 82 S HN 0.240 nan 8.310 nan 0.000 0.433 83 R N 0.458 120.959 120.500 0.001 0.000 2.154 83 R HA -0.048 4.292 4.340 -0.000 0.000 0.248 83 R C 2.405 178.705 176.300 0.000 0.000 1.155 83 R CA 1.409 57.510 56.100 0.001 0.000 0.979 83 R CB -0.526 29.775 30.300 0.002 0.000 0.869 83 R HN 0.421 nan 8.270 nan 0.000 0.452 84 L N 1.235 122.457 121.223 -0.000 0.000 1.961 84 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 84 L C 1.878 178.747 176.870 -0.001 0.000 1.075 84 L CA 1.911 56.750 54.840 -0.001 0.000 0.749 84 L CB -0.756 41.301 42.059 -0.002 0.000 0.890 84 L HN 0.258 nan 8.230 nan 0.000 0.433 85 M N -1.559 118.041 119.600 -0.001 0.000 2.752 85 M HA -0.009 4.471 4.480 -0.000 0.000 0.214 85 M C 1.371 177.671 176.300 -0.000 0.000 1.123 85 M CA 0.863 56.163 55.300 -0.001 0.000 1.017 85 M CB -0.333 32.266 32.600 -0.001 0.000 1.785 85 M HN 0.127 nan 8.290 nan 0.000 0.499 86 R N 0.221 120.721 120.500 -0.000 0.000 2.250 86 R HA 0.173 4.513 4.340 -0.000 0.000 0.194 86 R C 1.935 178.235 176.300 0.000 0.000 0.927 86 R CA 0.431 56.531 56.100 0.000 0.000 1.052 86 R CB 0.391 30.692 30.300 0.001 0.000 1.055 86 R HN 0.191 nan 8.270 nan 0.000 0.537 87 K N -0.125 120.275 120.400 0.000 0.000 2.044 87 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 87 K C 1.620 178.220 176.600 -0.000 0.000 1.045 87 K CA 0.949 57.236 56.287 -0.000 0.000 0.951 87 K CB -0.285 32.215 32.500 -0.000 0.000 0.738 87 K HN -0.103 nan 8.250 nan 0.000 0.443 88 V N 1.348 121.262 119.914 -0.001 0.000 2.370 88 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 88 V C 2.538 178.631 176.094 -0.001 0.000 1.068 88 V CA 2.376 64.675 62.300 -0.001 0.000 1.061 88 V CB -0.435 31.387 31.823 -0.001 0.000 0.656 88 V HN 0.356 nan 8.190 nan 0.000 0.455 89 R N -0.417 120.082 120.500 -0.000 0.000 2.057 89 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 89 R C 2.254 178.554 176.300 -0.000 0.000 1.136 89 R CA 1.150 57.249 56.100 -0.000 0.000 0.968 89 R CB -0.188 30.111 30.300 -0.000 0.000 0.863 89 R HN 0.556 nan 8.270 nan 0.000 0.433 90 Q N 0.189 119.989 119.800 -0.000 0.000 2.541 90 Q HA -0.063 4.277 4.340 -0.000 0.000 0.215 90 Q C 1.619 177.619 176.000 0.000 0.000 0.977 90 Q CA 0.655 56.458 55.803 0.000 0.000 0.934 90 Q CB 0.249 28.987 28.738 0.000 0.000 0.988 90 Q HN 0.434 nan 8.270 nan 0.000 0.521 91 L N -1.019 120.204 121.223 -0.000 0.000 2.388 91 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 91 L C 1.887 178.757 176.870 -0.000 0.000 1.061 91 L CA 0.256 55.096 54.840 -0.000 0.000 0.834 91 L CB 0.036 42.094 42.059 -0.000 0.000 1.029 91 L HN 0.201 nan 8.230 nan 0.000 0.473 92 L N 0.360 121.583 121.223 -0.000 0.000 2.179 92 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 92 L C 2.423 179.293 176.870 -0.000 0.000 1.096 92 L CA 0.597 55.437 54.840 -0.000 0.000 0.779 92 L CB -0.360 41.699 42.059 -0.001 0.000 0.922 92 L HN 0.337 nan 8.230 nan 0.000 0.443 93 E N 1.675 121.875 120.200 -0.000 0.000 2.533 93 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 93 E C 0.766 177.366 176.600 -0.000 0.000 1.097 93 E CA 0.669 57.069 56.400 -0.000 0.000 0.887 93 E CB 0.063 29.762 29.700 -0.000 0.000 0.855 93 E HN 0.308 nan 8.360 nan 0.000 0.540 94 A N 0.460 123.280 122.820 -0.000 0.000 3.258 94 A HA 0.651 4.971 4.320 -0.000 0.000 0.275 94 A C 1.097 178.681 177.584 -0.000 0.000 1.452 94 A CA 0.389 52.426 52.037 -0.000 0.000 1.120 94 A CB -0.517 18.483 19.000 -0.000 0.000 1.107 94 A HN 0.647 nan 8.150 nan 0.000 0.651 95 A N -1.305 121.515 122.820 -0.000 0.000 3.645 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.235 95 A C 2.078 179.662 177.584 -0.000 0.000 0.973 95 A CA 1.213 53.249 52.037 -0.000 0.000 1.703 95 A CB -2.131 16.869 19.000 -0.000 0.000 0.886 95 A HN 1.791 nan 8.150 nan 0.000 0.780 96 G N -0.205 108.595 108.800 -0.000 0.000 2.527 96 G HA2 0.399 4.359 3.960 -0.000 0.000 0.219 96 G HA3 0.399 4.359 3.960 -0.000 0.000 0.219 96 G C 1.257 176.157 174.900 -0.000 0.000 1.117 96 G CA 1.743 46.843 45.100 -0.000 0.000 0.759 96 G HN 2.584 nan 8.290 nan 0.000 0.556 97 A N 0.214 123.033 122.820 -0.000 0.000 1.815 97 A HA -0.052 4.268 4.320 -0.000 0.000 0.239 97 A C -0.252 177.332 177.584 -0.000 0.000 1.327 97 A CA 0.566 52.603 52.037 -0.000 0.000 0.710 97 A CB -1.027 17.973 19.000 -0.000 0.000 1.192 97 A HN 0.364 nan 8.150 nan 0.000 0.255 98 P HA -0.140 nan 4.420 nan 0.000 0.234 98 P C 1.700 178.999 177.300 -0.001 0.000 1.162 98 P CA 0.927 64.027 63.100 -0.001 0.000 0.759 98 P CB -0.045 31.655 31.700 -0.000 0.000 0.813 99 L N -0.909 120.313 121.223 -0.001 0.000 2.239 99 L HA -0.261 4.079 4.340 -0.000 0.000 0.242 99 L C 1.042 177.911 176.870 -0.001 0.000 1.130 99 L CA 1.382 56.222 54.840 -0.001 0.000 0.852 99 L CB -1.721 40.337 42.059 -0.001 0.000 0.959 99 L HN 0.005 nan 8.230 nan 0.000 0.447 100 I N 0.202 120.772 120.570 -0.001 0.000 3.156 100 I HA -0.159 4.011 4.170 -0.000 0.000 0.327 100 I C 1.462 177.578 176.117 -0.001 0.000 1.194 100 I CA 1.388 62.688 61.300 -0.001 0.000 1.473 100 I CB -0.181 37.819 38.000 -0.001 0.000 1.294 100 I HN 0.180 nan 8.210 nan 0.000 0.548 101 G N 4.148 112.947 108.800 -0.001 0.000 3.337 101 G HA2 0.321 4.281 3.960 -0.000 0.000 0.246 101 G HA3 0.321 4.281 3.960 -0.000 0.000 0.246 101 G C 1.249 176.148 174.900 -0.001 0.000 1.131 101 G CA 0.183 45.282 45.100 -0.001 0.000 0.773 101 G HN 1.005 nan 8.290 nan 0.000 0.544 102 G N 1.183 109.982 108.800 -0.002 0.000 3.628 102 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.237 102 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.237 102 G C 1.446 176.345 174.900 -0.002 0.000 0.968 102 G CA 1.663 46.761 45.100 -0.002 0.000 0.734 102 G HN 0.804 nan 8.290 nan 0.000 1.273 103 G N -1.181 107.618 108.800 -0.002 0.000 2.826 103 G HA2 0.399 4.359 3.960 -0.000 0.000 0.197 103 G HA3 0.399 4.359 3.960 -0.000 0.000 0.197 103 G C 0.650 175.549 174.900 -0.002 0.000 1.072 103 G CA 0.292 45.391 45.100 -0.002 0.000 0.733 103 G HN 0.555 nan 8.290 nan 0.000 0.674 104 L N 2.685 123.907 121.223 -0.002 0.000 2.483 104 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 104 L C 0.361 177.231 176.870 -0.001 0.000 1.220 104 L CA -0.209 54.630 54.840 -0.001 0.000 0.833 104 L CB 1.141 43.199 42.059 -0.001 0.000 1.102 104 L HN 0.219 nan 8.230 nan 0.000 0.490 105 S N 4.133 119.833 115.700 -0.001 0.000 2.498 105 S HA 0.709 5.179 4.470 -0.000 0.000 0.324 105 S C -0.078 174.522 174.600 -0.000 0.000 1.071 105 S CA -0.569 57.631 58.200 -0.000 0.000 1.113 105 S CB 1.404 64.604 63.200 -0.000 0.000 0.976 105 S HN 0.889 nan 8.310 nan 0.000 0.462 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486