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 1xnq_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 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.886 119.590 118.700 0.008 0.000 2.408 9 N HA -0.170 4.570 4.740 0.000 0.000 0.293 9 N C -1.591 173.925 175.510 0.010 0.000 1.433 9 N CA 0.260 53.316 53.050 0.010 0.000 0.637 9 N CB -0.288 38.205 38.487 0.009 0.000 0.941 9 N HN 0.394 nan 8.380 nan 0.000 0.499 10 L N 2.289 123.518 121.223 0.011 0.000 2.268 10 L HA 0.431 4.771 4.340 0.000 0.000 0.289 10 L C 1.132 178.010 176.870 0.014 0.000 1.064 10 L CA 0.193 55.039 54.840 0.011 0.000 0.824 10 L CB 0.784 42.849 42.059 0.009 0.000 1.202 10 L HN 0.445 nan 8.230 nan 0.000 0.433 11 S N 3.575 119.282 115.700 0.013 0.000 2.462 11 S HA -0.095 4.375 4.470 0.000 0.000 0.243 11 S C 1.273 175.884 174.600 0.018 0.000 1.003 11 S CA 1.125 59.334 58.200 0.015 0.000 0.970 11 S CB -0.347 62.859 63.200 0.011 0.000 0.762 11 S HN 0.837 nan 8.310 nan 0.000 0.510 12 A N 1.266 124.096 122.820 0.017 0.000 3.029 12 A HA 0.382 4.702 4.320 0.000 0.000 0.251 12 A C 0.655 178.255 177.584 0.028 0.000 1.749 12 A CA -0.202 51.846 52.037 0.020 0.000 1.386 12 A CB -0.731 18.277 19.000 0.013 0.000 1.043 12 A HN 0.388 nan 8.150 nan 0.000 0.638 13 L N -2.131 119.117 121.223 0.041 0.000 3.217 13 L HA 0.368 4.708 4.340 0.000 0.000 0.288 13 L C 1.274 178.194 176.870 0.083 0.000 1.202 13 L CA 0.372 55.254 54.840 0.070 0.000 1.027 13 L CB -0.852 41.247 42.059 0.067 0.000 1.427 13 L HN 0.346 nan 8.230 nan 0.000 0.600 14 K N 0.510 120.940 120.400 0.051 0.000 2.217 14 K HA -0.005 4.315 4.320 0.000 0.000 0.202 14 K C 1.900 178.530 176.600 0.051 0.000 1.051 14 K CA 0.529 56.838 56.287 0.037 0.000 0.952 14 K CB 0.133 32.647 32.500 0.023 0.000 0.736 14 K HN 0.150 nan 8.250 nan 0.000 0.453 15 R N 0.273 120.809 120.500 0.060 0.000 2.081 15 R HA -0.154 4.186 4.340 0.000 0.000 0.235 15 R C 2.157 178.526 176.300 0.116 0.000 1.131 15 R CA 1.640 57.778 56.100 0.064 0.000 0.960 15 R CB -0.885 29.443 30.300 0.045 0.000 0.856 15 R HN 0.573 nan 8.270 nan 0.000 0.436 16 H N 0.533 119.604 119.070 0.002 0.000 2.256 16 H HA -0.085 4.471 4.556 0.000 0.000 0.299 16 H C 2.151 177.480 175.328 0.002 0.000 1.071 16 H CA 1.627 57.676 56.048 0.002 0.000 1.280 16 H CB 0.215 29.977 29.762 0.002 0.000 1.370 16 H HN 0.052 nan 8.280 nan 0.000 0.490 17 R N 0.190 120.697 120.500 0.012 0.000 2.162 17 R HA -0.281 4.059 4.340 0.000 0.000 0.245 17 R C 2.656 178.941 176.300 -0.026 0.000 1.129 17 R CA 2.474 58.529 56.100 -0.074 0.000 0.940 17 R CB -0.452 29.827 30.300 -0.035 0.000 0.875 17 R HN 0.592 nan 8.270 nan 0.000 0.437 18 Q N -0.139 119.669 119.800 0.015 0.000 2.061 18 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 18 Q C 2.399 178.416 176.000 0.029 0.000 0.984 18 Q CA 2.124 57.938 55.803 0.018 0.000 0.846 18 Q CB -0.185 28.568 28.738 0.025 0.000 0.902 18 Q HN 0.463 nan 8.270 nan 0.000 0.421 19 S N 0.918 116.656 115.700 0.063 0.000 2.359 19 S HA -0.221 4.249 4.470 0.000 0.000 0.222 19 S C 1.980 176.617 174.600 0.061 0.000 1.038 19 S CA 1.322 59.569 58.200 0.078 0.000 1.051 19 S CB -0.830 62.450 63.200 0.133 0.000 0.944 19 S HN 0.350 nan 8.310 nan 0.000 0.433 20 L N 1.382 122.637 121.223 0.054 0.000 2.043 20 L HA -0.180 4.160 4.340 0.000 0.000 0.212 20 L C 2.967 179.833 176.870 -0.006 0.000 1.075 20 L CA 2.044 56.888 54.840 0.006 0.000 0.752 20 L CB -0.558 41.447 42.059 -0.090 0.000 0.891 20 L HN 0.436 nan 8.230 nan 0.000 0.432 21 K N 0.292 120.686 120.400 -0.011 0.000 1.965 21 K HA -0.196 4.124 4.320 0.000 0.000 0.214 21 K C 2.256 178.856 176.600 -0.001 0.000 1.046 21 K CA 1.525 57.806 56.287 -0.010 0.000 0.944 21 K CB -0.071 32.423 32.500 -0.010 0.000 0.726 21 K HN 0.126 nan 8.250 nan 0.000 0.441 22 R N 0.367 120.870 120.500 0.006 0.000 2.119 22 R HA -0.223 4.117 4.340 0.000 0.000 0.246 22 R C 2.544 178.848 176.300 0.006 0.000 1.146 22 R CA 1.940 58.044 56.100 0.007 0.000 0.962 22 R CB -0.495 29.814 30.300 0.013 0.000 0.863 22 R HN 0.295 nan 8.270 nan 0.000 0.442 23 R N 1.026 121.533 120.500 0.013 0.000 2.097 23 R HA -0.209 4.131 4.340 0.000 0.000 0.236 23 R C 2.225 178.529 176.300 0.005 0.000 1.135 23 R CA 1.947 58.055 56.100 0.013 0.000 0.934 23 R CB -0.488 29.825 30.300 0.023 0.000 0.846 23 R HN 0.208 nan 8.270 nan 0.000 0.431 24 L N 1.309 122.533 121.223 0.002 0.000 2.127 24 L HA -0.130 4.210 4.340 0.000 0.000 0.211 24 L C 2.388 179.255 176.870 -0.005 0.000 1.089 24 L CA 1.882 56.721 54.840 -0.002 0.000 0.757 24 L CB -0.690 41.365 42.059 -0.006 0.000 0.899 24 L HN 0.186 nan 8.230 nan 0.000 0.434 25 R N -0.177 120.320 120.500 -0.005 0.000 2.073 25 R HA -0.133 4.207 4.340 0.000 0.000 0.234 25 R C 2.088 178.381 176.300 -0.012 0.000 1.134 25 R CA 1.821 57.916 56.100 -0.009 0.000 0.952 25 R CB -0.301 29.994 30.300 -0.009 0.000 0.850 25 R HN 0.497 nan 8.270 nan 0.000 0.433 26 N N 0.707 119.400 118.700 -0.011 0.000 2.109 26 N HA -0.183 4.557 4.740 0.000 0.000 0.188 26 N C 1.470 176.974 175.510 -0.011 0.000 1.034 26 N CA 1.386 54.427 53.050 -0.015 0.000 0.846 26 N CB -0.396 38.084 38.487 -0.012 0.000 1.010 26 N HN 0.275 nan 8.380 nan 0.000 0.425 27 K N 1.228 121.624 120.400 -0.006 0.000 2.077 27 K HA -0.219 4.101 4.320 0.000 0.000 0.213 27 K C 1.950 178.546 176.600 -0.006 0.000 1.051 27 K CA 1.860 58.144 56.287 -0.004 0.000 0.929 27 K CB -0.160 32.339 32.500 -0.001 0.000 0.715 27 K HN 0.127 nan 8.250 nan 0.000 0.451 28 A N 1.468 124.284 122.820 -0.008 0.000 1.858 28 A HA -0.183 4.137 4.320 0.000 0.000 0.216 28 A C 1.959 179.537 177.584 -0.010 0.000 1.190 28 A CA 1.878 53.910 52.037 -0.008 0.000 0.617 28 A CB -0.483 18.512 19.000 -0.008 0.000 0.827 28 A HN 0.350 nan 8.150 nan 0.000 0.443 29 K N 0.020 120.411 120.400 -0.014 0.000 2.074 29 K HA -0.198 4.122 4.320 0.000 0.000 0.209 29 K C 2.024 178.614 176.600 -0.016 0.000 1.048 29 K CA 1.709 57.986 56.287 -0.017 0.000 0.926 29 K CB -0.282 32.203 32.500 -0.026 0.000 0.713 29 K HN 0.477 nan 8.250 nan 0.000 0.444 30 K N 0.603 120.995 120.400 -0.014 0.000 2.031 30 K HA -0.032 4.288 4.320 0.000 0.000 0.205 30 K C 2.433 179.028 176.600 -0.008 0.000 1.049 30 K CA 1.055 57.336 56.287 -0.011 0.000 0.939 30 K CB -0.164 32.331 32.500 -0.009 0.000 0.717 30 K HN 0.015 nan 8.250 nan 0.000 0.438 31 S N 1.557 117.253 115.700 -0.007 0.000 2.380 31 S HA -0.266 4.204 4.470 0.000 0.000 0.229 31 S C 2.235 176.832 174.600 -0.005 0.000 1.050 31 S CA 1.697 59.894 58.200 -0.005 0.000 1.100 31 S CB -0.501 62.696 63.200 -0.005 0.000 0.984 31 S HN 0.484 nan 8.310 nan 0.000 0.434 32 A N 1.409 124.225 122.820 -0.006 0.000 1.892 32 A HA -0.148 4.172 4.320 0.000 0.000 0.218 32 A C 2.113 179.693 177.584 -0.006 0.000 1.188 32 A CA 1.692 53.725 52.037 -0.006 0.000 0.631 32 A CB -0.929 18.066 19.000 -0.007 0.000 0.822 32 A HN 0.488 nan 8.150 nan 0.000 0.447 33 I N -0.634 119.931 120.570 -0.007 0.000 2.087 33 I HA -0.373 3.797 4.170 0.000 0.000 0.240 33 I C 2.603 178.717 176.117 -0.005 0.000 1.054 33 I CA 2.172 63.468 61.300 -0.007 0.000 1.311 33 I CB -0.389 37.605 38.000 -0.009 0.000 1.024 33 I HN 0.356 nan 8.210 nan 0.000 0.402 34 K N 0.176 120.574 120.400 -0.004 0.000 1.978 34 K HA -0.181 4.139 4.320 0.000 0.000 0.214 34 K C 2.053 178.652 176.600 -0.003 0.000 1.049 34 K CA 2.362 58.647 56.287 -0.003 0.000 0.939 34 K CB -0.571 31.927 32.500 -0.002 0.000 0.721 34 K HN 0.298 nan 8.250 nan 0.000 0.441 35 T N 2.200 116.752 114.554 -0.003 0.000 2.620 35 T HA -0.215 4.135 4.350 0.000 0.000 0.267 35 T C 1.834 176.533 174.700 -0.002 0.000 1.044 35 T CA 1.575 63.674 62.100 -0.002 0.000 1.161 35 T CB -0.400 68.467 68.868 -0.003 0.000 0.862 35 T HN 0.127 nan 8.240 nan 0.000 0.438 36 L N 0.675 121.896 121.223 -0.003 0.000 2.083 36 L HA -0.125 4.215 4.340 0.000 0.000 0.209 36 L C 2.912 179.781 176.870 -0.002 0.000 1.083 36 L CA 1.130 55.969 54.840 -0.003 0.000 0.752 36 L CB -0.680 41.377 42.059 -0.003 0.000 0.899 36 L HN 0.284 nan 8.230 nan 0.000 0.433 37 S N -0.039 115.660 115.700 -0.002 0.000 2.348 37 S HA -0.190 4.280 4.470 0.000 0.000 0.221 37 S C 1.901 176.500 174.600 -0.001 0.000 1.033 37 S CA 1.309 59.508 58.200 -0.001 0.000 1.010 37 S CB -0.153 63.047 63.200 -0.001 0.000 0.891 37 S HN 0.369 nan 8.310 nan 0.000 0.442 38 K N 1.205 121.604 120.400 -0.001 0.000 2.063 38 K HA -0.145 4.175 4.320 0.000 0.000 0.208 38 K C 2.257 178.857 176.600 -0.001 0.000 1.048 38 K CA 1.189 57.476 56.287 -0.001 0.000 0.928 38 K CB -0.189 32.311 32.500 -0.001 0.000 0.713 38 K HN 0.249 nan 8.250 nan 0.000 0.442 39 K N 0.902 121.301 120.400 -0.001 0.000 2.009 39 K HA -0.186 4.134 4.320 0.000 0.000 0.210 39 K C 2.192 178.791 176.600 -0.001 0.000 1.049 39 K CA 1.456 57.742 56.287 -0.001 0.000 0.929 39 K CB -0.150 32.349 32.500 -0.001 0.000 0.714 39 K HN 0.151 nan 8.250 nan 0.000 0.440 40 A N 0.838 123.657 122.820 -0.001 0.000 1.858 40 A HA -0.146 4.174 4.320 0.000 0.000 0.216 40 A C 2.349 179.933 177.584 -0.000 0.000 1.190 40 A CA 1.847 53.884 52.037 -0.001 0.000 0.617 40 A CB -0.804 18.196 19.000 -0.001 0.000 0.827 40 A HN 0.225 nan 8.150 nan 0.000 0.443 41 I N -0.144 120.425 120.570 -0.000 0.000 2.264 41 I HA -0.218 3.952 4.170 0.000 0.000 0.248 41 I C 2.817 178.934 176.117 -0.000 0.000 1.111 41 I CA 1.806 63.106 61.300 -0.000 0.000 1.382 41 I CB -1.392 36.608 38.000 0.000 0.000 1.060 41 I HN 0.549 nan 8.210 nan 0.000 0.418 42 Q N 0.025 119.825 119.800 -0.000 0.000 2.167 42 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 42 Q C 2.199 178.199 176.000 -0.000 0.000 0.970 42 Q CA 1.562 57.365 55.803 -0.000 0.000 0.855 42 Q CB -0.289 28.449 28.738 -0.000 0.000 0.911 42 Q HN 0.622 nan 8.270 nan 0.000 0.438 43 L N -0.639 120.583 121.223 -0.000 0.000 2.179 43 L HA -0.036 4.304 4.340 0.000 0.000 0.208 43 L C 2.249 179.119 176.870 -0.000 0.000 1.096 43 L CA 0.838 55.678 54.840 -0.000 0.000 0.779 43 L CB -0.463 41.596 42.059 -0.000 0.000 0.922 43 L HN 0.075 nan 8.230 nan 0.000 0.443 44 A N -1.038 121.782 122.820 -0.000 0.000 2.014 44 A HA -0.164 4.156 4.320 0.000 0.000 0.218 44 A C 2.225 179.810 177.584 0.000 0.000 1.163 44 A CA 0.802 52.839 52.037 0.000 0.000 0.652 44 A CB -0.255 18.745 19.000 0.000 0.000 0.808 44 A HN 0.295 nan 8.150 nan 0.000 0.449 45 Q N 0.498 120.298 119.800 0.000 0.000 2.002 45 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 45 Q C 1.125 177.125 176.000 0.000 0.000 0.988 45 Q CA 2.001 57.804 55.803 0.000 0.000 0.843 45 Q CB -0.328 28.410 28.738 0.000 0.000 0.908 45 Q HN 0.821 nan 8.270 nan 0.000 0.420 46 E N -0.541 119.659 120.200 0.000 0.000 2.416 46 E HA 0.181 4.531 4.350 0.000 0.000 0.189 46 E C 0.377 176.977 176.600 0.000 0.000 1.091 46 E CA 0.237 56.636 56.400 -0.000 0.000 0.889 46 E CB -0.260 29.440 29.700 -0.000 0.000 1.015 46 E HN 0.456 nan 8.360 nan 0.000 0.479 47 G N 2.879 111.679 108.800 0.000 0.000 2.369 47 G HA2 -0.310 3.650 3.960 0.000 0.000 0.286 47 G HA3 -0.310 3.650 3.960 0.000 0.000 0.286 47 G C -0.079 174.821 174.900 0.000 0.000 0.938 47 G CA 0.260 45.360 45.100 0.000 0.000 1.271 47 G HN 0.164 nan 8.290 nan 0.000 0.488 48 K N 0.595 120.995 120.400 -0.000 0.000 2.655 48 K HA 0.527 4.847 4.320 0.000 0.000 0.213 48 K C 1.768 178.368 176.600 -0.000 0.000 1.126 48 K CA 0.065 56.352 56.287 -0.000 0.000 1.076 48 K CB 0.691 33.191 32.500 -0.000 0.000 1.644 48 K HN 0.425 nan 8.250 nan 0.000 0.523 49 A N 1.740 124.560 122.820 0.000 0.000 1.906 49 A HA -0.363 3.957 4.320 0.000 0.000 0.222 49 A C 2.116 179.701 177.584 0.000 0.000 1.282 49 A CA 2.537 54.574 52.037 0.000 0.000 0.675 49 A CB -0.464 18.536 19.000 0.000 0.000 0.838 49 A HN 0.664 nan 8.150 nan 0.000 0.469 50 E N 0.203 120.403 120.200 -0.000 0.000 2.041 50 E HA -0.285 4.065 4.350 0.000 0.000 0.227 50 E C 1.964 178.564 176.600 -0.000 0.000 1.039 50 E CA 2.510 58.910 56.400 -0.000 0.000 0.904 50 E CB -0.479 29.221 29.700 -0.000 0.000 0.808 50 E HN 0.793 nan 8.360 nan 0.000 0.510 51 E N -0.015 120.185 120.200 -0.000 0.000 2.204 51 E HA -0.128 4.222 4.350 0.000 0.000 0.194 51 E C 2.115 178.715 176.600 -0.000 0.000 0.989 51 E CA 0.846 57.245 56.400 -0.000 0.000 0.824 51 E CB -0.299 29.401 29.700 -0.000 0.000 0.756 51 E HN 0.343 nan 8.360 nan 0.000 0.477 52 A N 2.171 124.991 122.820 -0.000 0.000 1.883 52 A HA -0.129 4.191 4.320 0.000 0.000 0.217 52 A C 2.302 179.886 177.584 -0.000 0.000 1.186 52 A CA 1.208 53.245 52.037 -0.000 0.000 0.624 52 A CB -0.639 18.361 19.000 -0.000 0.000 0.822 52 A HN 0.223 nan 8.150 nan 0.000 0.444 53 L N -1.045 120.178 121.223 -0.000 0.000 2.044 53 L HA -0.161 4.179 4.340 0.000 0.000 0.205 53 L C 2.537 179.406 176.870 -0.000 0.000 1.075 53 L CA 1.507 56.347 54.840 -0.000 0.000 0.747 53 L CB -0.601 41.458 42.059 0.000 0.000 0.903 53 L HN 0.351 nan 8.230 nan 0.000 0.435 54 K N 0.519 120.919 120.400 -0.000 0.000 2.049 54 K HA -0.273 4.047 4.320 0.000 0.000 0.219 54 K C 1.998 178.598 176.600 -0.001 0.000 1.056 54 K CA 1.969 58.256 56.287 -0.000 0.000 0.946 54 K CB -0.450 32.050 32.500 -0.001 0.000 0.723 54 K HN 0.233 nan 8.250 nan 0.000 0.453 55 I N 0.924 121.494 120.570 -0.001 0.000 2.226 55 I HA -0.298 3.872 4.170 0.000 0.000 0.245 55 I C 2.714 178.831 176.117 -0.001 0.000 1.100 55 I CA 1.044 62.344 61.300 -0.001 0.000 1.374 55 I CB -0.229 37.771 38.000 -0.001 0.000 1.057 55 I HN 0.357 nan 8.210 nan 0.000 0.413 56 M N 0.823 120.423 119.600 -0.001 0.000 2.106 56 M HA -0.317 4.163 4.480 0.000 0.000 0.259 56 M C 2.406 178.706 176.300 -0.001 0.000 1.068 56 M CA 1.933 57.233 55.300 -0.001 0.000 1.100 56 M CB -0.297 32.303 32.600 -0.000 0.000 1.351 56 M HN 0.035 nan 8.290 nan 0.000 0.404 57 R N 0.313 120.813 120.500 -0.001 0.000 2.127 57 R HA -0.140 4.200 4.340 0.000 0.000 0.238 57 R C 2.013 178.312 176.300 -0.001 0.000 1.134 57 R CA 1.924 58.024 56.100 -0.001 0.000 0.975 57 R CB -0.041 30.259 30.300 -0.000 0.000 0.865 57 R HN 0.482 nan 8.270 nan 0.000 0.447 58 K N -0.588 119.811 120.400 -0.002 0.000 2.007 58 K HA -0.035 4.285 4.320 0.000 0.000 0.206 58 K C 2.131 178.729 176.600 -0.003 0.000 1.047 58 K CA 1.162 57.447 56.287 -0.002 0.000 0.937 58 K CB -0.221 32.277 32.500 -0.003 0.000 0.718 58 K HN 0.171 nan 8.250 nan 0.000 0.438 59 A N 1.938 124.756 122.820 -0.003 0.000 1.881 59 A HA -0.340 3.980 4.320 0.000 0.000 0.219 59 A C 2.124 179.706 177.584 -0.003 0.000 1.215 59 A CA 2.227 54.263 52.037 -0.003 0.000 0.648 59 A CB -0.831 18.167 19.000 -0.002 0.000 0.832 59 A HN 0.470 nan 8.150 nan 0.000 0.455 60 E N -0.556 119.643 120.200 -0.002 0.000 2.048 60 E HA -0.256 4.094 4.350 0.000 0.000 0.202 60 E C 2.280 178.879 176.600 -0.002 0.000 1.021 60 E CA 1.810 58.210 56.400 -0.001 0.000 0.825 60 E CB -0.275 29.425 29.700 0.000 0.000 0.756 60 E HN 0.609 nan 8.360 nan 0.000 0.454 61 S N 0.093 115.792 115.700 -0.002 0.000 2.378 61 S HA -0.218 4.252 4.470 0.000 0.000 0.221 61 S C 2.109 176.705 174.600 -0.006 0.000 1.037 61 S CA 1.748 59.946 58.200 -0.003 0.000 1.069 61 S CB -0.639 62.559 63.200 -0.003 0.000 1.006 61 S HN 0.395 nan 8.310 nan 0.000 0.423 62 L N 0.867 122.085 121.223 -0.007 0.000 2.064 62 L HA -0.217 4.123 4.340 0.000 0.000 0.216 62 L C 2.522 179.384 176.870 -0.014 0.000 1.077 62 L CA 1.924 56.758 54.840 -0.011 0.000 0.766 62 L CB -0.753 41.300 42.059 -0.010 0.000 0.890 62 L HN 0.463 nan 8.230 nan 0.000 0.435 63 I N -0.534 120.030 120.570 -0.011 0.000 2.113 63 I HA -0.314 3.856 4.170 0.000 0.000 0.238 63 I C 2.272 178.381 176.117 -0.013 0.000 1.070 63 I CA 1.452 62.745 61.300 -0.011 0.000 1.332 63 I CB -0.493 37.504 38.000 -0.005 0.000 1.044 63 I HN 0.290 nan 8.210 nan 0.000 0.402 64 D N 1.025 121.421 120.400 -0.006 0.000 2.158 64 D HA -0.188 4.452 4.640 0.000 0.000 0.197 64 D C 2.167 178.461 176.300 -0.011 0.000 0.995 64 D CA 1.345 55.344 54.000 -0.002 0.000 0.846 64 D CB -0.074 40.728 40.800 0.003 0.000 0.941 64 D HN 0.355 nan 8.370 nan 0.000 0.456 65 K N 0.478 120.868 120.400 -0.016 0.000 2.097 65 K HA -0.024 4.296 4.320 0.000 0.000 0.205 65 K C 2.183 178.754 176.600 -0.048 0.000 1.050 65 K CA 0.841 57.113 56.287 -0.025 0.000 0.938 65 K CB -0.028 32.460 32.500 -0.020 0.000 0.718 65 K HN -0.009 nan 8.250 nan 0.000 0.442 66 A N 1.605 124.396 122.820 -0.049 0.000 1.940 66 A HA -0.160 4.160 4.320 0.000 0.000 0.219 66 A C 2.272 179.777 177.584 -0.131 0.000 1.176 66 A CA 2.000 53.993 52.037 -0.073 0.000 0.631 66 A CB -0.582 18.387 19.000 -0.052 0.000 0.814 66 A HN 0.344 nan 8.150 nan 0.000 0.446 67 A N -1.232 121.526 122.820 -0.104 0.000 2.206 67 A HA 0.102 4.422 4.320 0.000 0.000 0.211 67 A C 1.858 179.335 177.584 -0.177 0.000 1.158 67 A CA 1.661 53.613 52.037 -0.141 0.000 0.761 67 A CB -0.284 18.718 19.000 0.004 0.000 0.801 67 A HN 0.376 nan 8.150 nan 0.000 0.473 68 K N 0.219 120.552 120.400 -0.111 0.000 2.103 68 K HA -0.033 4.287 4.320 0.000 0.000 0.207 68 K C 1.142 177.691 176.600 -0.085 0.000 1.048 68 K CA 1.413 57.678 56.287 -0.037 0.000 0.930 68 K CB -0.415 32.069 32.500 -0.026 0.000 0.716 68 K HN 0.456 nan 8.250 nan 0.000 0.444 69 G N -1.782 106.841 108.800 -0.296 0.000 3.107 69 G HA2 0.256 4.216 3.960 0.000 0.000 0.232 69 G HA3 0.256 4.216 3.960 0.000 0.000 0.232 69 G C -0.698 173.694 174.900 -0.846 0.000 1.339 69 G CA -0.118 44.786 45.100 -0.326 0.000 1.033 69 G HN 0.135 nan 8.290 nan 0.000 0.567 70 S N -0.820 114.707 115.700 -0.289 0.000 2.930 70 S HA 0.187 4.657 4.470 0.000 0.000 0.257 70 S C 0.841 175.378 174.600 -0.105 0.000 1.208 70 S CA 0.342 58.481 58.200 -0.101 0.000 1.233 70 S CB -0.023 63.242 63.200 0.108 0.000 0.900 70 S HN 0.366 nan 8.310 nan 0.000 0.472 71 T N 0.952 115.388 114.554 -0.196 0.000 3.034 71 T HA 0.373 4.723 4.350 0.000 0.000 0.248 71 T C 1.159 175.817 174.700 -0.069 0.000 1.040 71 T CA 0.194 62.235 62.100 -0.098 0.000 1.107 71 T CB -0.015 68.798 68.868 -0.093 0.000 0.932 71 T HN 0.418 nan 8.240 nan 0.000 0.474 72 L N -1.936 119.228 121.223 -0.100 0.000 2.567 72 L HA 0.287 4.627 4.340 0.000 0.000 0.228 72 L C 0.685 177.589 176.870 0.056 0.000 1.046 72 L CA -0.150 54.676 54.840 -0.023 0.000 1.013 72 L CB 0.025 42.068 42.059 -0.026 0.000 1.944 72 L HN 0.198 nan 8.230 nan 0.000 0.510 73 H N 1.436 120.507 119.070 0.002 0.000 1.452 73 H HA -0.221 4.335 4.556 -0.000 0.000 0.090 73 H C 0.449 175.778 175.328 0.001 0.000 2.680 73 H CA 1.252 57.301 56.048 0.002 0.000 1.901 73 H CB -0.469 29.294 29.762 0.002 0.000 2.257 73 H HN 0.038 nan 8.280 nan 0.000 0.961 74 K N -1.123 119.377 120.400 0.167 0.000 2.326 74 K HA -0.245 4.075 4.320 0.000 0.000 0.145 74 K C 1.165 177.798 176.600 0.055 0.000 1.453 74 K CA 1.769 58.096 56.287 0.067 0.000 0.694 74 K CB -1.211 31.319 32.500 0.051 0.000 0.547 74 K HN 0.749 nan 8.250 nan 0.000 0.982 75 N N 0.703 119.424 118.700 0.035 0.000 2.336 75 N HA 0.123 4.863 4.740 0.000 0.000 0.189 75 N C 1.425 176.950 175.510 0.025 0.000 1.113 75 N CA 0.900 53.965 53.050 0.025 0.000 0.858 75 N CB -0.222 38.274 38.487 0.016 0.000 0.970 75 N HN 0.527 nan 8.380 nan 0.000 0.471 76 A N 1.453 124.292 122.820 0.031 0.000 1.892 76 A HA -0.107 4.213 4.320 0.000 0.000 0.218 76 A C 2.390 179.986 177.584 0.019 0.000 1.188 76 A CA 2.144 54.196 52.037 0.024 0.000 0.631 76 A CB -0.957 18.061 19.000 0.030 0.000 0.822 76 A HN 0.326 nan 8.150 nan 0.000 0.447 77 A N -0.256 122.577 122.820 0.023 0.000 1.845 77 A HA 0.126 4.446 4.320 0.000 0.000 0.215 77 A C 2.589 180.181 177.584 0.013 0.000 1.195 77 A CA 2.550 54.596 52.037 0.015 0.000 0.616 77 A CB -1.338 17.674 19.000 0.018 0.000 0.832 77 A HN 1.282 nan 8.150 nan 0.000 0.443 78 A N -0.461 122.370 122.820 0.017 0.000 1.927 78 A HA -0.283 4.037 4.320 0.000 0.000 0.220 78 A C 2.261 179.851 177.584 0.010 0.000 1.185 78 A CA 2.224 54.269 52.037 0.013 0.000 0.639 78 A CB -0.591 18.417 19.000 0.014 0.000 0.820 78 A HN 0.579 nan 8.150 nan 0.000 0.451 79 R N -0.630 119.877 120.500 0.010 0.000 2.080 79 R HA -0.158 4.182 4.340 0.000 0.000 0.236 79 R C 2.565 178.869 176.300 0.006 0.000 1.137 79 R CA 1.695 57.800 56.100 0.008 0.000 0.943 79 R CB -0.246 30.060 30.300 0.009 0.000 0.846 79 R HN 0.576 nan 8.270 nan 0.000 0.431 80 R N 0.600 121.103 120.500 0.006 0.000 2.080 80 R HA -0.161 4.179 4.340 0.000 0.000 0.236 80 R C 2.305 178.607 176.300 0.003 0.000 1.137 80 R CA 1.745 57.847 56.100 0.004 0.000 0.943 80 R CB -0.445 29.857 30.300 0.003 0.000 0.846 80 R HN 0.267 nan 8.270 nan 0.000 0.431 81 K N 0.618 121.020 120.400 0.004 0.000 2.032 81 K HA -0.149 4.171 4.320 0.000 0.000 0.209 81 K C 2.426 179.028 176.600 0.003 0.000 1.048 81 K CA 1.729 58.018 56.287 0.003 0.000 0.927 81 K CB -0.296 32.207 32.500 0.005 0.000 0.712 81 K HN 0.056 nan 8.250 nan 0.000 0.441 82 S N 0.874 116.576 115.700 0.004 0.000 2.354 82 S HA -0.182 4.288 4.470 0.000 0.000 0.219 82 S C 1.914 176.516 174.600 0.003 0.000 1.035 82 S CA 1.356 59.559 58.200 0.004 0.000 1.037 82 S CB -0.138 63.065 63.200 0.004 0.000 0.956 82 S HN 0.232 nan 8.310 nan 0.000 0.428 83 R N 0.517 121.019 120.500 0.003 0.000 2.170 83 R HA -0.051 4.289 4.340 0.000 0.000 0.242 83 R C 2.367 178.668 176.300 0.002 0.000 1.145 83 R CA 1.261 57.362 56.100 0.002 0.000 0.984 83 R CB -0.584 29.718 30.300 0.003 0.000 0.869 83 R HN 0.435 nan 8.270 nan 0.000 0.455 84 L N 0.477 121.701 121.223 0.002 0.000 2.049 84 L HA -0.058 4.282 4.340 0.000 0.000 0.203 84 L C 2.205 179.075 176.870 0.001 0.000 1.074 84 L CA 1.359 56.200 54.840 0.001 0.000 0.749 84 L CB -0.136 41.924 42.059 0.001 0.000 0.907 84 L HN 0.233 nan 8.230 nan 0.000 0.439 85 M N -0.835 118.766 119.600 0.002 0.000 2.446 85 M HA -0.206 4.274 4.480 0.000 0.000 0.263 85 M C 2.002 178.303 176.300 0.001 0.000 1.066 85 M CA 0.960 56.260 55.300 0.001 0.000 1.087 85 M CB -0.238 32.363 32.600 0.002 0.000 1.406 85 M HN 0.183 nan 8.290 nan 0.000 0.459 86 R N 1.031 121.532 120.500 0.002 0.000 2.094 86 R HA -0.007 4.333 4.340 0.000 0.000 0.214 86 R C 1.852 178.152 176.300 0.001 0.000 1.174 86 R CA 1.667 57.768 56.100 0.002 0.000 0.919 86 R CB -0.411 29.890 30.300 0.002 0.000 0.795 86 R HN 0.039 nan 8.270 nan 0.000 0.465 87 K N -0.506 119.895 120.400 0.001 0.000 2.117 87 K HA -0.241 4.079 4.320 0.000 0.000 0.215 87 K C 1.946 178.546 176.600 0.001 0.000 1.053 87 K CA 2.114 58.401 56.287 0.001 0.000 0.935 87 K CB -0.526 31.974 32.500 0.001 0.000 0.719 87 K HN 0.057 nan 8.250 nan 0.000 0.460 88 V N 0.792 120.707 119.914 0.001 0.000 2.295 88 V HA -0.261 3.859 4.120 0.000 0.000 0.246 88 V C 2.449 178.543 176.094 0.001 0.000 1.049 88 V CA 1.878 64.178 62.300 0.001 0.000 1.024 88 V CB -0.464 31.359 31.823 0.001 0.000 0.648 88 V HN 0.354 nan 8.190 nan 0.000 0.447 89 R N -0.147 120.353 120.500 0.001 0.000 2.080 89 R HA -0.214 4.126 4.340 0.000 0.000 0.236 89 R C 2.416 178.716 176.300 0.001 0.000 1.137 89 R CA 2.110 58.211 56.100 0.001 0.000 0.943 89 R CB -0.317 29.984 30.300 0.001 0.000 0.846 89 R HN 0.626 nan 8.270 nan 0.000 0.431 90 Q N 0.351 120.151 119.800 0.001 0.000 2.112 90 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 90 Q C 2.346 178.346 176.000 0.001 0.000 0.987 90 Q CA 1.694 57.498 55.803 0.001 0.000 0.858 90 Q CB -0.221 28.517 28.738 0.001 0.000 0.905 90 Q HN 0.434 nan 8.270 nan 0.000 0.420 91 L N 0.305 121.529 121.223 0.001 0.000 2.083 91 L HA -0.179 4.161 4.340 0.000 0.000 0.209 91 L C 2.373 179.243 176.870 0.000 0.000 1.083 91 L CA 0.884 55.725 54.840 0.000 0.000 0.752 91 L CB -0.367 41.692 42.059 0.000 0.000 0.899 91 L HN 0.262 nan 8.230 nan 0.000 0.433 92 L N -0.783 120.440 121.223 0.000 0.000 2.109 92 L HA -0.139 4.201 4.340 0.000 0.000 0.207 92 L C 2.658 179.528 176.870 0.000 0.000 1.086 92 L CA 0.774 55.615 54.840 0.000 0.000 0.760 92 L CB -0.419 41.641 42.059 0.000 0.000 0.910 92 L HN 0.244 nan 8.230 nan 0.000 0.437 93 E N 0.659 120.859 120.200 0.000 0.000 2.171 93 E HA -0.176 4.174 4.350 0.000 0.000 0.197 93 E C 1.338 177.938 176.600 0.000 0.000 0.997 93 E CA 1.018 57.418 56.400 0.001 0.000 0.810 93 E CB -0.141 29.559 29.700 0.001 0.000 0.738 93 E HN 0.374 nan 8.360 nan 0.000 0.467 94 A N 0.845 123.665 122.820 0.000 0.000 3.046 94 A HA 0.369 4.689 4.320 0.000 0.000 0.259 94 A C 0.242 177.826 177.584 0.000 0.000 1.843 94 A CA 0.676 52.713 52.037 0.000 0.000 1.451 94 A CB -1.004 17.996 19.000 0.000 0.000 1.025 94 A HN 0.190 nan 8.150 nan 0.000 0.625 95 A N -1.071 121.749 122.820 0.000 0.000 2.009 95 A HA 0.202 4.522 4.320 0.000 0.000 0.247 95 A C 1.010 178.594 177.584 0.000 0.000 1.355 95 A CA 0.966 53.003 52.037 0.000 0.000 0.696 95 A CB -1.229 17.771 19.000 0.000 0.000 1.175 95 A HN 2.155 nan 8.150 nan 0.000 0.279 96 G N 0.201 109.001 108.800 0.000 0.000 3.128 96 G HA2 0.794 4.754 3.960 0.000 0.000 0.158 96 G HA3 0.794 4.754 3.960 0.000 0.000 0.158 96 G C 0.677 175.577 174.900 0.000 0.000 1.289 96 G CA 1.738 46.838 45.100 0.000 0.000 0.829 96 G HN 2.901 nan 8.290 nan 0.000 0.618 97 A N -0.162 122.658 122.820 0.000 0.000 2.351 97 A HA 0.195 4.515 4.320 0.000 0.000 0.603 97 A C -2.608 174.976 177.584 0.000 0.000 0.487 97 A CA 0.078 52.115 52.037 0.000 0.000 0.336 97 A CB -1.760 17.240 19.000 0.000 0.000 3.458 97 A HN 0.328 nan 8.150 nan 0.000 0.488 98 P HA 0.102 nan 4.420 nan 0.000 0.238 98 P C 1.393 178.694 177.300 0.000 0.000 1.434 98 P CA 0.291 63.391 63.100 0.000 0.000 1.292 98 P CB -0.119 31.581 31.700 0.001 0.000 1.804 99 L N 0.924 122.147 121.223 0.000 0.000 1.997 99 L HA -0.228 4.112 4.340 0.000 0.000 0.216 99 L C 2.039 178.909 176.870 0.000 0.000 1.074 99 L CA 1.775 56.615 54.840 0.000 0.000 0.763 99 L CB -0.610 41.449 42.059 0.000 0.000 0.890 99 L HN 0.304 nan 8.230 nan 0.000 0.434 100 I N -0.873 119.697 120.570 0.000 0.000 2.852 100 I HA 0.005 4.175 4.170 0.000 0.000 0.264 100 I C 1.778 177.895 176.117 0.000 0.000 1.179 100 I CA 0.672 61.972 61.300 0.000 0.000 1.480 100 I CB -0.480 37.520 38.000 0.000 0.000 1.111 100 I HN 0.475 nan 8.210 nan 0.000 0.441 101 G N 1.553 110.353 108.800 0.000 0.000 2.244 101 G HA2 -0.344 3.616 3.960 0.000 0.000 0.274 101 G HA3 -0.344 3.616 3.960 0.000 0.000 0.274 101 G C 1.164 176.064 174.900 0.001 0.000 1.002 101 G CA 0.521 45.621 45.100 0.001 0.000 0.740 101 G HN 0.505 nan 8.290 nan 0.000 0.516 102 G N 0.490 109.290 108.800 0.000 0.000 2.859 102 G HA2 0.061 4.021 3.960 0.000 0.000 0.236 102 G HA3 0.061 4.021 3.960 0.000 0.000 0.236 102 G C 1.290 176.190 174.900 0.001 0.000 1.207 102 G CA 1.465 46.566 45.100 0.000 0.000 0.769 102 G HN 1.842 nan 8.290 nan 0.000 0.674 103 G N -0.831 107.969 108.800 0.001 0.000 5.001 103 G HA2 0.547 4.507 3.960 0.000 0.000 0.304 103 G HA3 0.547 4.507 3.960 0.000 0.000 0.304 103 G C -0.651 174.249 174.900 0.001 0.000 1.400 103 G CA -0.427 44.673 45.100 0.001 0.000 1.029 103 G HN 0.362 nan 8.290 nan 0.000 0.584 104 L N 0.964 122.188 121.223 0.001 0.000 2.491 104 L HA 0.289 4.629 4.340 0.000 0.000 0.267 104 L C 0.023 176.894 176.870 0.001 0.000 0.971 104 L CA -0.760 54.080 54.840 0.001 0.000 0.857 104 L CB 2.160 44.220 42.059 0.001 0.000 1.226 104 L HN 0.104 nan 8.230 nan 0.000 0.408 105 S N 2.536 118.237 115.700 0.001 0.000 2.737 105 S HA 0.141 4.611 4.470 0.000 0.000 0.315 105 S C 0.797 175.398 174.600 0.001 0.000 1.236 105 S CA -0.046 58.154 58.200 0.001 0.000 1.093 105 S CB 0.586 63.787 63.200 0.001 0.000 0.832 105 S HN 0.655 nan 8.310 nan 0.000 0.507 106 A N 0.000 122.821 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486