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 2hgp_1_W 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 0.000 176.300 176.300 -0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 9 N N 1.230 119.930 118.700 0.000 0.000 2.258 9 N HA 0.436 5.176 4.740 0.000 0.000 0.299 9 N C -1.742 173.769 175.510 0.002 0.000 1.047 9 N CA -0.634 52.416 53.050 -0.000 0.000 0.814 9 N CB 2.881 41.367 38.487 -0.001 0.000 1.413 9 N HN -0.112 nan 8.380 nan 0.000 0.478 10 L N 1.648 122.873 121.223 0.003 0.000 2.596 10 L HA 0.317 4.657 4.340 0.000 0.000 0.265 10 L C -0.810 176.065 176.870 0.007 0.000 0.962 10 L CA -0.374 54.469 54.840 0.005 0.000 0.891 10 L CB 1.403 43.466 42.059 0.007 0.000 1.248 10 L HN 0.373 nan 8.230 nan 0.000 0.410 11 S N 3.645 119.349 115.700 0.007 0.000 2.516 11 S HA 0.676 5.146 4.470 0.000 0.000 0.282 11 S C 0.854 175.461 174.600 0.012 0.000 1.286 11 S CA 0.390 58.595 58.200 0.008 0.000 1.066 11 S CB 1.185 64.389 63.200 0.006 0.000 0.884 11 S HN 1.105 nan 8.310 nan 0.000 0.491 12 A N 1.778 124.609 122.820 0.018 0.000 2.317 12 A HA 0.016 4.336 4.320 0.000 0.000 0.198 12 A C 1.099 178.706 177.584 0.037 0.000 2.567 12 A CA -0.054 51.996 52.037 0.023 0.000 1.525 12 A CB -1.067 17.946 19.000 0.021 0.000 1.020 12 A HN 0.596 nan 8.150 nan 0.000 0.433 13 L N 1.633 122.880 121.223 0.040 0.000 2.151 13 L HA -0.210 4.130 4.340 0.000 0.000 0.215 13 L C 1.942 178.859 176.870 0.080 0.000 1.084 13 L CA 2.437 57.315 54.840 0.063 0.000 0.764 13 L CB -1.402 40.670 42.059 0.022 0.000 0.891 13 L HN 0.498 nan 8.230 nan 0.000 0.435 14 K N -0.246 120.182 120.400 0.046 0.000 2.044 14 K HA -0.286 4.034 4.320 0.000 0.000 0.224 14 K C 2.169 178.806 176.600 0.060 0.000 1.056 14 K CA 1.938 58.249 56.287 0.041 0.000 0.962 14 K CB -0.421 32.094 32.500 0.025 0.000 0.730 14 K HN 0.229 nan 8.250 nan 0.000 0.453 15 R N 0.390 120.919 120.500 0.049 0.000 2.248 15 R HA -0.271 4.069 4.340 0.000 0.000 0.236 15 R C 2.170 178.503 176.300 0.055 0.000 1.111 15 R CA 2.023 58.144 56.100 0.034 0.000 0.894 15 R CB -1.825 28.489 30.300 0.023 0.000 0.905 15 R HN 0.528 nan 8.270 nan 0.000 0.426 16 H N 0.907 119.974 119.070 -0.005 0.000 2.268 16 H HA -0.180 4.376 4.556 0.000 0.000 0.288 16 H C 2.318 177.643 175.328 -0.005 0.000 1.088 16 H CA 2.676 58.721 56.048 -0.005 0.000 1.182 16 H CB -0.248 29.511 29.762 -0.004 0.000 1.348 16 H HN 0.176 nan 8.280 nan 0.000 0.499 17 R N 0.134 120.781 120.500 0.245 0.000 2.134 17 R HA -0.238 4.102 4.340 0.000 0.000 0.248 17 R C 2.795 179.151 176.300 0.094 0.000 1.143 17 R CA 2.447 58.633 56.100 0.143 0.000 0.957 17 R CB -0.197 30.142 30.300 0.064 0.000 0.867 17 R HN 0.642 nan 8.270 nan 0.000 0.441 18 Q N -0.432 119.404 119.800 0.060 0.000 2.002 18 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 18 Q C 2.202 178.210 176.000 0.013 0.000 0.988 18 Q CA 1.789 57.608 55.803 0.026 0.000 0.843 18 Q CB -0.480 28.266 28.738 0.012 0.000 0.908 18 Q HN 0.313 nan 8.270 nan 0.000 0.420 19 S N 1.049 116.741 115.700 -0.012 0.000 2.381 19 S HA -0.223 4.247 4.470 0.000 0.000 0.230 19 S C 1.967 176.558 174.600 -0.016 0.000 1.052 19 S CA 1.357 59.525 58.200 -0.054 0.000 1.068 19 S CB -0.454 62.648 63.200 -0.163 0.000 0.918 19 S HN 0.332 nan 8.310 nan 0.000 0.448 20 L N 0.828 122.074 121.223 0.038 0.000 1.941 20 L HA -0.219 4.121 4.340 0.000 0.000 0.224 20 L C 2.821 179.707 176.870 0.025 0.000 1.081 20 L CA 2.279 57.152 54.840 0.056 0.000 0.784 20 L CB -0.929 41.185 42.059 0.091 0.000 0.894 20 L HN 0.334 nan 8.230 nan 0.000 0.436 21 K N -0.152 120.263 120.400 0.024 0.000 2.001 21 K HA -0.260 4.060 4.320 0.000 0.000 0.223 21 K C 2.193 178.795 176.600 0.003 0.000 1.055 21 K CA 2.118 58.412 56.287 0.013 0.000 0.965 21 K CB -0.278 32.229 32.500 0.012 0.000 0.730 21 K HN 0.261 nan 8.250 nan 0.000 0.449 22 R N 0.416 120.914 120.500 -0.002 0.000 2.113 22 R HA -0.197 4.143 4.340 0.000 0.000 0.231 22 R C 2.452 178.743 176.300 -0.014 0.000 1.129 22 R CA 1.772 57.865 56.100 -0.011 0.000 0.915 22 R CB -0.709 29.580 30.300 -0.018 0.000 0.837 22 R HN 0.300 nan 8.270 nan 0.000 0.430 23 R N 2.244 122.733 120.500 -0.019 0.000 2.113 23 R HA -0.197 4.143 4.340 0.000 0.000 0.244 23 R C 2.068 178.361 176.300 -0.011 0.000 1.142 23 R CA 1.830 57.917 56.100 -0.021 0.000 0.953 23 R CB -1.131 29.153 30.300 -0.027 0.000 0.860 23 R HN 0.304 nan 8.270 nan 0.000 0.438 24 L N 0.607 121.828 121.223 -0.004 0.000 1.952 24 L HA -0.262 4.078 4.340 0.000 0.000 0.231 24 L C 3.074 179.943 176.870 -0.003 0.000 1.088 24 L CA 2.489 57.329 54.840 0.000 0.000 0.802 24 L CB -0.741 41.321 42.059 0.004 0.000 0.903 24 L HN 0.242 nan 8.230 nan 0.000 0.439 25 R N 0.346 120.845 120.500 -0.003 0.000 2.196 25 R HA -0.283 4.057 4.340 0.000 0.000 0.234 25 R C 2.234 178.531 176.300 -0.005 0.000 1.113 25 R CA 2.725 58.823 56.100 -0.003 0.000 0.899 25 R CB -0.809 29.489 30.300 -0.004 0.000 0.863 25 R HN 0.661 nan 8.270 nan 0.000 0.430 26 N N 0.478 119.172 118.700 -0.010 0.000 2.069 26 N HA -0.314 4.426 4.740 0.000 0.000 0.196 26 N C 1.684 177.188 175.510 -0.010 0.000 1.024 26 N CA 1.567 54.609 53.050 -0.013 0.000 0.869 26 N CB -0.511 37.962 38.487 -0.022 0.000 1.035 26 N HN 0.208 nan 8.380 nan 0.000 0.434 27 K N 1.870 122.264 120.400 -0.010 0.000 1.969 27 K HA -0.096 4.224 4.320 0.000 0.000 0.216 27 K C 2.236 178.834 176.600 -0.004 0.000 1.048 27 K CA 1.776 58.059 56.287 -0.007 0.000 0.948 27 K CB -1.021 31.475 32.500 -0.006 0.000 0.726 27 K HN 0.203 nan 8.250 nan 0.000 0.442 28 A N 2.382 125.200 122.820 -0.002 0.000 1.900 28 A HA -0.334 3.986 4.320 0.000 0.000 0.225 28 A C 2.186 179.770 177.584 -0.000 0.000 1.414 28 A CA 3.288 55.325 52.037 -0.001 0.000 0.702 28 A CB -0.853 18.148 19.000 0.000 0.000 0.845 28 A HN 0.617 nan 8.150 nan 0.000 0.478 29 K N -0.331 120.069 120.400 -0.000 0.000 1.991 29 K HA -0.227 4.093 4.320 0.000 0.000 0.212 29 K C 2.191 178.792 176.600 0.002 0.000 1.049 29 K CA 1.724 58.012 56.287 0.001 0.000 0.932 29 K CB -0.403 32.099 32.500 0.002 0.000 0.717 29 K HN 0.699 nan 8.250 nan 0.000 0.441 30 K N 2.079 122.479 120.400 0.000 0.000 2.077 30 K HA -0.255 4.065 4.320 0.000 0.000 0.213 30 K C 2.282 178.882 176.600 0.001 0.000 1.051 30 K CA 2.430 58.717 56.287 0.001 0.000 0.929 30 K CB -0.428 32.071 32.500 -0.002 0.000 0.715 30 K HN 0.217 nan 8.250 nan 0.000 0.451 31 S N 0.943 116.643 115.700 0.000 0.000 2.378 31 S HA -0.271 4.199 4.470 0.000 0.000 0.221 31 S C 2.171 176.772 174.600 0.002 0.000 1.037 31 S CA 1.697 59.898 58.200 0.001 0.000 1.069 31 S CB -1.287 61.914 63.200 0.001 0.000 1.006 31 S HN 0.589 nan 8.310 nan 0.000 0.423 32 A N 2.765 125.586 122.820 0.002 0.000 1.901 32 A HA -0.235 4.085 4.320 0.000 0.000 0.227 32 A C 2.326 179.912 177.584 0.003 0.000 1.551 32 A CA 2.505 54.543 52.037 0.003 0.000 0.769 32 A CB -1.617 17.384 19.000 0.003 0.000 0.845 32 A HN 0.727 nan 8.150 nan 0.000 0.481 33 I N -0.614 119.959 120.570 0.004 0.000 2.151 33 I HA -0.367 3.803 4.170 0.000 0.000 0.243 33 I C 2.518 178.638 176.117 0.004 0.000 1.080 33 I CA 2.220 63.523 61.300 0.005 0.000 1.339 33 I CB -0.628 37.376 38.000 0.006 0.000 1.039 33 I HN 0.418 nan 8.210 nan 0.000 0.409 34 K N 0.779 121.181 120.400 0.003 0.000 1.980 34 K HA -0.223 4.097 4.320 0.000 0.000 0.223 34 K C 2.116 178.718 176.600 0.003 0.000 1.052 34 K CA 2.712 59.001 56.287 0.003 0.000 0.974 34 K CB -0.876 31.626 32.500 0.002 0.000 0.734 34 K HN 0.439 nan 8.250 nan 0.000 0.447 35 T N 1.667 116.222 114.554 0.002 0.000 2.653 35 T HA -0.199 4.151 4.350 0.000 0.000 0.268 35 T C 2.009 176.711 174.700 0.002 0.000 1.035 35 T CA 1.564 63.665 62.100 0.002 0.000 1.154 35 T CB -0.611 68.258 68.868 0.002 0.000 0.862 35 T HN 0.105 nan 8.240 nan 0.000 0.441 36 L N 1.689 122.913 121.223 0.002 0.000 2.093 36 L HA -0.087 4.253 4.340 0.000 0.000 0.208 36 L C 3.201 180.073 176.870 0.002 0.000 1.085 36 L CA 1.388 56.230 54.840 0.002 0.000 0.755 36 L CB -0.882 41.179 42.059 0.003 0.000 0.904 36 L HN 0.490 nan 8.230 nan 0.000 0.435 37 S N 0.472 116.173 115.700 0.003 0.000 2.365 37 S HA -0.256 4.214 4.470 0.000 0.000 0.225 37 S C 1.875 176.476 174.600 0.002 0.000 1.039 37 S CA 1.309 59.511 58.200 0.003 0.000 1.033 37 S CB -0.326 62.876 63.200 0.003 0.000 0.887 37 S HN 0.400 nan 8.310 nan 0.000 0.447 38 K N 1.630 122.031 120.400 0.002 0.000 1.977 38 K HA -0.137 4.183 4.320 0.000 0.000 0.218 38 K C 2.383 178.984 176.600 0.002 0.000 1.051 38 K CA 1.586 57.874 56.287 0.002 0.000 0.953 38 K CB -0.453 32.048 32.500 0.002 0.000 0.727 38 K HN 0.358 nan 8.250 nan 0.000 0.445 39 K N 0.774 121.175 120.400 0.002 0.000 2.071 39 K HA -0.317 4.003 4.320 0.000 0.000 0.217 39 K C 2.221 178.822 176.600 0.001 0.000 1.054 39 K CA 1.865 58.153 56.287 0.001 0.000 0.937 39 K CB -0.347 32.154 32.500 0.001 0.000 0.719 39 K HN 0.287 nan 8.250 nan 0.000 0.454 40 A N 1.360 124.181 122.820 0.002 0.000 1.848 40 A HA -0.256 4.064 4.320 0.000 0.000 0.217 40 A C 2.088 179.673 177.584 0.001 0.000 1.220 40 A CA 2.326 54.364 52.037 0.001 0.000 0.645 40 A CB -1.013 17.988 19.000 0.002 0.000 0.842 40 A HN 0.422 nan 8.150 nan 0.000 0.451 41 I N -0.772 119.799 120.570 0.001 0.000 2.161 41 I HA -0.426 3.744 4.170 0.000 0.000 0.246 41 I C 2.870 178.988 176.117 0.001 0.000 1.048 41 I CA 2.096 63.397 61.300 0.001 0.000 1.314 41 I CB -0.538 37.463 38.000 0.001 0.000 1.014 41 I HN 0.466 nan 8.210 nan 0.000 0.418 42 Q N 0.792 120.593 119.800 0.001 0.000 1.948 42 Q HA -0.203 4.137 4.340 0.000 0.000 0.205 42 Q C 2.418 178.419 176.000 0.001 0.000 0.992 42 Q CA 1.841 57.644 55.803 0.001 0.000 0.849 42 Q CB -0.645 28.094 28.738 0.001 0.000 0.918 42 Q HN 0.532 nan 8.270 nan 0.000 0.421 43 L N 0.150 121.373 121.223 0.001 0.000 2.034 43 L HA -0.333 4.007 4.340 0.000 0.000 0.217 43 L C 2.401 179.272 176.870 0.001 0.000 1.077 43 L CA 1.673 56.514 54.840 0.001 0.000 0.769 43 L CB -0.705 41.355 42.059 0.001 0.000 0.890 43 L HN 0.271 nan 8.230 nan 0.000 0.435 44 A N -1.103 121.718 122.820 0.001 0.000 1.859 44 A HA -0.293 4.027 4.320 0.000 0.000 0.217 44 A C 2.077 179.661 177.584 0.001 0.000 1.198 44 A CA 1.741 53.779 52.037 0.001 0.000 0.629 44 A CB -0.614 18.387 19.000 0.001 0.000 0.830 44 A HN 0.459 nan 8.150 nan 0.000 0.446 45 Q N 0.031 119.831 119.800 0.001 0.000 1.991 45 Q HA -0.286 4.054 4.340 0.000 0.000 0.213 45 Q C 1.994 177.994 176.000 0.001 0.000 1.022 45 Q CA 2.369 58.172 55.803 0.001 0.000 0.877 45 Q CB -0.938 27.800 28.738 0.001 0.000 0.970 45 Q HN 0.930 nan 8.270 nan 0.000 0.414 46 E N -1.218 118.982 120.200 0.001 0.000 2.147 46 E HA -0.164 4.186 4.350 0.000 0.000 0.199 46 E C 1.182 177.783 176.600 0.001 0.000 1.005 46 E CA 1.084 57.484 56.400 0.001 0.000 0.810 46 E CB -0.174 29.526 29.700 0.001 0.000 0.736 46 E HN 0.542 nan 8.360 nan 0.000 0.460 47 G N 0.929 109.729 108.800 0.001 0.000 2.205 47 G HA2 -0.183 3.777 3.960 0.000 0.000 0.180 47 G HA3 -0.183 3.777 3.960 0.000 0.000 0.180 47 G C 0.136 175.036 174.900 0.000 0.000 1.004 47 G CA -0.089 45.011 45.100 0.000 0.000 0.670 47 G HN 0.048 nan 8.290 nan 0.000 0.496 48 K N 1.983 122.383 120.400 0.001 0.000 2.989 48 K HA 0.664 4.984 4.320 0.000 0.000 0.264 48 K C 1.894 178.494 176.600 0.001 0.000 1.228 48 K CA 0.773 57.060 56.287 0.001 0.000 1.186 48 K CB -0.342 32.159 32.500 0.001 0.000 1.409 48 K HN 0.619 nan 8.250 nan 0.000 0.271 49 A N 1.008 123.828 122.820 0.001 0.000 1.970 49 A HA -0.432 3.889 4.320 0.000 0.000 0.227 49 A C 2.031 179.616 177.584 0.001 0.000 1.568 49 A CA 2.377 54.414 52.037 0.000 0.000 0.813 49 A CB -1.004 17.997 19.000 0.000 0.000 0.833 49 A HN 0.663 nan 8.150 nan 0.000 0.492 50 E N 0.015 120.215 120.200 0.000 0.000 2.242 50 E HA -0.335 4.015 4.350 0.000 0.000 0.247 50 E C 1.943 178.543 176.600 0.001 0.000 1.056 50 E CA 2.964 59.364 56.400 0.001 0.000 0.999 50 E CB -0.556 29.145 29.700 0.000 0.000 0.891 50 E HN 0.777 nan 8.360 nan 0.000 0.512 51 E N 0.386 120.587 120.200 0.001 0.000 2.097 51 E HA -0.280 4.070 4.350 0.000 0.000 0.196 51 E C 2.244 178.844 176.600 0.001 0.000 1.000 51 E CA 1.278 57.679 56.400 0.001 0.000 0.804 51 E CB -0.611 29.089 29.700 0.001 0.000 0.740 51 E HN 0.406 nan 8.360 nan 0.000 0.454 52 A N 2.501 125.321 122.820 0.001 0.000 1.903 52 A HA -0.202 4.118 4.320 0.000 0.000 0.219 52 A C 2.451 180.035 177.584 0.001 0.000 1.191 52 A CA 1.883 53.921 52.037 0.001 0.000 0.638 52 A CB -0.902 18.099 19.000 0.001 0.000 0.823 52 A HN 0.241 nan 8.150 nan 0.000 0.451 53 L N -0.812 120.412 121.223 0.001 0.000 1.955 53 L HA -0.274 4.066 4.340 0.000 0.000 0.213 53 L C 2.529 179.399 176.870 0.001 0.000 1.072 53 L CA 2.190 57.030 54.840 0.001 0.000 0.755 53 L CB -0.938 41.121 42.059 0.001 0.000 0.888 53 L HN 0.375 nan 8.230 nan 0.000 0.432 54 K N 0.533 120.934 120.400 0.001 0.000 2.117 54 K HA -0.267 4.053 4.320 0.000 0.000 0.215 54 K C 1.883 178.484 176.600 0.001 0.000 1.053 54 K CA 2.109 58.397 56.287 0.001 0.000 0.935 54 K CB -0.743 31.758 32.500 0.001 0.000 0.719 54 K HN 0.315 nan 8.250 nan 0.000 0.460 55 I N 0.499 121.070 120.570 0.001 0.000 2.058 55 I HA -0.332 3.838 4.170 0.000 0.000 0.235 55 I C 2.609 178.727 176.117 0.002 0.000 1.053 55 I CA 1.088 62.389 61.300 0.002 0.000 1.313 55 I CB -0.518 37.483 38.000 0.001 0.000 1.039 55 I HN 0.205 nan 8.210 nan 0.000 0.396 56 M N 1.134 120.735 119.600 0.001 0.000 2.168 56 M HA -0.306 4.174 4.480 0.000 0.000 0.248 56 M C 2.311 178.612 176.300 0.002 0.000 1.086 56 M CA 2.101 57.402 55.300 0.001 0.000 1.070 56 M CB -0.982 31.619 32.600 0.001 0.000 1.332 56 M HN 0.212 nan 8.290 nan 0.000 0.399 57 R N 0.018 120.519 120.500 0.001 0.000 2.127 57 R HA -0.140 4.200 4.340 0.000 0.000 0.219 57 R C 1.943 178.244 176.300 0.002 0.000 1.133 57 R CA 1.618 57.718 56.100 0.002 0.000 0.890 57 R CB -0.779 29.522 30.300 0.001 0.000 0.804 57 R HN 0.274 nan 8.270 nan 0.000 0.443 58 K N 1.026 121.428 120.400 0.002 0.000 2.227 58 K HA -0.257 4.063 4.320 0.000 0.000 0.208 58 K C 2.006 178.608 176.600 0.003 0.000 1.045 58 K CA 1.795 58.083 56.287 0.002 0.000 0.931 58 K CB -0.856 31.646 32.500 0.002 0.000 0.721 58 K HN 0.336 nan 8.250 nan 0.000 0.469 59 A N 1.824 124.646 122.820 0.003 0.000 1.830 59 A HA -0.260 4.060 4.320 0.000 0.000 0.214 59 A C 2.243 179.829 177.584 0.004 0.000 1.218 59 A CA 1.991 54.030 52.037 0.003 0.000 0.628 59 A CB -0.950 18.052 19.000 0.003 0.000 0.860 59 A HN 0.357 nan 8.150 nan 0.000 0.454 60 E N 0.308 120.510 120.200 0.003 0.000 2.257 60 E HA -0.314 4.036 4.350 0.000 0.000 0.229 60 E C 2.148 178.750 176.600 0.004 0.000 1.089 60 E CA 2.895 59.297 56.400 0.003 0.000 0.947 60 E CB -0.626 29.075 29.700 0.002 0.000 0.808 60 E HN 0.712 nan 8.360 nan 0.000 0.471 61 S N -0.154 115.549 115.700 0.004 0.000 2.414 61 S HA -0.263 4.207 4.470 0.000 0.000 0.225 61 S C 2.172 176.775 174.600 0.006 0.000 1.041 61 S CA 2.027 60.230 58.200 0.004 0.000 1.114 61 S CB -1.121 62.081 63.200 0.004 0.000 1.064 61 S HN 0.392 nan 8.310 nan 0.000 0.420 62 L N 1.051 122.277 121.223 0.006 0.000 2.081 62 L HA -0.102 4.238 4.340 0.000 0.000 0.212 62 L C 2.774 179.649 176.870 0.009 0.000 1.080 62 L CA 1.477 56.321 54.840 0.007 0.000 0.754 62 L CB -0.751 41.312 42.059 0.006 0.000 0.893 62 L HN 0.382 nan 8.230 nan 0.000 0.433 63 I N 0.028 120.603 120.570 0.009 0.000 2.068 63 I HA -0.386 3.784 4.170 0.000 0.000 0.238 63 I C 2.296 178.421 176.117 0.014 0.000 1.046 63 I CA 1.740 63.047 61.300 0.011 0.000 1.306 63 I CB -0.335 37.670 38.000 0.009 0.000 1.023 63 I HN 0.355 nan 8.210 nan 0.000 0.399 64 D N 0.702 121.109 120.400 0.011 0.000 2.123 64 D HA -0.174 4.466 4.640 0.000 0.000 0.196 64 D C 2.071 178.381 176.300 0.017 0.000 0.992 64 D CA 1.020 55.027 54.000 0.012 0.000 0.833 64 D CB -0.329 40.475 40.800 0.006 0.000 0.954 64 D HN 0.223 nan 8.370 nan 0.000 0.455 65 K N 1.316 121.724 120.400 0.014 0.000 2.127 65 K HA -0.198 4.122 4.320 0.000 0.000 0.212 65 K C 2.080 178.694 176.600 0.022 0.000 1.050 65 K CA 1.318 57.614 56.287 0.015 0.000 0.929 65 K CB -1.012 31.495 32.500 0.011 0.000 0.715 65 K HN 0.169 nan 8.250 nan 0.000 0.457 66 A N 1.544 124.378 122.820 0.023 0.000 1.851 66 A HA -0.133 4.187 4.320 0.000 0.000 0.216 66 A C 2.484 180.100 177.584 0.053 0.000 1.195 66 A CA 2.970 55.026 52.037 0.031 0.000 0.622 66 A CB -1.106 17.911 19.000 0.028 0.000 0.831 66 A HN 0.341 nan 8.150 nan 0.000 0.444 67 A N -0.070 122.780 122.820 0.051 0.000 1.920 67 A HA -0.406 3.914 4.320 0.000 0.000 0.229 67 A C 2.054 179.688 177.584 0.084 0.000 1.516 67 A CA 2.805 54.879 52.037 0.061 0.000 0.714 67 A CB -0.880 18.133 19.000 0.022 0.000 0.845 67 A HN 0.524 nan 8.150 nan 0.000 0.493 68 K N -0.875 119.557 120.400 0.053 0.000 1.974 68 K HA -0.247 4.073 4.320 0.000 0.000 0.233 68 K C 1.600 178.255 176.600 0.093 0.000 1.017 68 K CA 1.782 58.101 56.287 0.053 0.000 1.030 68 K CB -1.612 30.908 32.500 0.035 0.000 0.728 68 K HN 0.606 nan 8.250 nan 0.000 0.455 69 G N -0.036 108.809 108.800 0.076 0.000 2.735 69 G HA2 0.061 4.021 3.960 0.000 0.000 0.192 69 G HA3 0.061 4.021 3.960 0.000 0.000 0.192 69 G C 0.201 175.133 174.900 0.054 0.000 1.547 69 G CA 0.394 45.534 45.100 0.068 0.000 1.080 69 G HN 0.413 nan 8.290 nan 0.000 0.569 70 S N -1.016 114.634 115.700 -0.083 0.000 2.577 70 S HA 0.316 4.786 4.470 0.000 0.000 0.239 70 S C 0.792 175.301 174.600 -0.151 0.000 1.236 70 S CA 0.326 58.365 58.200 -0.269 0.000 1.233 70 S CB 0.222 63.272 63.200 -0.251 0.000 0.908 70 S HN 0.406 nan 8.310 nan 0.000 0.493 71 T N 0.724 115.244 114.554 -0.057 0.000 3.056 71 T HA 0.397 4.747 4.350 0.000 0.000 0.243 71 T C 0.357 175.062 174.700 0.007 0.000 0.995 71 T CA -0.032 62.053 62.100 -0.025 0.000 1.091 71 T CB 0.018 68.884 68.868 -0.004 0.000 0.990 71 T HN 0.357 nan 8.240 nan 0.000 0.464 72 L N 0.690 121.950 121.223 0.062 0.000 2.319 72 L HA 0.713 5.053 4.340 0.000 0.000 0.267 72 L C -0.711 176.302 176.870 0.238 0.000 1.011 72 L CA -0.826 54.072 54.840 0.097 0.000 0.818 72 L CB 2.176 44.278 42.059 0.072 0.000 1.316 72 L HN 0.270 nan 8.230 nan 0.000 0.432 73 H N 0.106 119.174 119.070 -0.003 0.000 2.863 73 H HA 0.312 4.868 4.556 -0.000 0.000 0.274 73 H C -0.411 174.916 175.328 -0.002 0.000 1.457 73 H CA -0.590 55.456 56.048 -0.003 0.000 1.151 73 H CB 1.056 30.816 29.762 -0.003 0.000 1.844 73 H HN 0.344 nan 8.280 nan 0.000 0.562 74 K N 0.147 120.515 120.400 -0.054 0.000 1.783 74 K HA -0.266 4.054 4.320 0.000 0.000 0.115 74 K C 0.772 177.354 176.600 -0.030 0.000 1.071 74 K CA 2.097 58.355 56.287 -0.047 0.000 0.377 74 K CB -1.595 30.919 32.500 0.022 0.000 0.613 74 K HN 0.896 nan 8.250 nan 0.000 0.922 75 N N 1.731 120.431 118.700 0.000 0.000 2.251 75 N HA 0.255 4.995 4.740 0.000 0.000 0.217 75 N C 1.174 176.692 175.510 0.013 0.000 1.124 75 N CA 0.754 53.805 53.050 0.000 0.000 0.843 75 N CB 0.340 38.827 38.487 0.000 0.000 1.024 75 N HN 0.461 nan 8.380 nan 0.000 0.501 76 A N 1.965 124.803 122.820 0.030 0.000 1.849 76 A HA -0.088 4.232 4.320 0.000 0.000 0.216 76 A C 2.462 180.060 177.584 0.023 0.000 1.225 76 A CA 2.606 54.665 52.037 0.036 0.000 0.653 76 A CB -1.452 17.586 19.000 0.064 0.000 0.844 76 A HN 0.417 nan 8.150 nan 0.000 0.453 77 A N -0.616 122.219 122.820 0.025 0.000 2.009 77 A HA -0.011 4.309 4.320 0.000 0.000 0.222 77 A C 2.460 180.049 177.584 0.009 0.000 1.175 77 A CA 2.852 54.898 52.037 0.016 0.000 0.651 77 A CB -1.285 17.723 19.000 0.014 0.000 0.815 77 A HN 1.393 nan 8.150 nan 0.000 0.459 78 A N 0.813 123.636 122.820 0.005 0.000 1.837 78 A HA -0.256 4.064 4.320 0.000 0.000 0.216 78 A C 2.234 179.820 177.584 0.003 0.000 1.210 78 A CA 2.174 54.212 52.037 0.001 0.000 0.632 78 A CB -0.717 18.282 19.000 -0.001 0.000 0.843 78 A HN 0.620 nan 8.150 nan 0.000 0.448 79 R N -0.814 119.689 120.500 0.005 0.000 2.112 79 R HA -0.212 4.128 4.340 0.000 0.000 0.242 79 R C 1.990 178.293 176.300 0.005 0.000 1.137 79 R CA 1.491 57.593 56.100 0.005 0.000 0.944 79 R CB -1.072 29.232 30.300 0.006 0.000 0.857 79 R HN 0.413 nan 8.270 nan 0.000 0.435 80 R N 1.428 121.932 120.500 0.007 0.000 2.222 80 R HA -0.178 4.162 4.340 0.000 0.000 0.235 80 R C 2.274 178.577 176.300 0.005 0.000 1.112 80 R CA 2.151 58.255 56.100 0.007 0.000 0.897 80 R CB -0.837 29.468 30.300 0.009 0.000 0.882 80 R HN 0.447 nan 8.270 nan 0.000 0.429 81 K N 0.588 120.991 120.400 0.004 0.000 2.001 81 K HA -0.164 4.156 4.320 0.000 0.000 0.214 81 K C 2.238 178.839 176.600 0.002 0.000 1.050 81 K CA 2.094 58.383 56.287 0.003 0.000 0.934 81 K CB -0.453 32.047 32.500 0.002 0.000 0.718 81 K HN 0.390 nan 8.250 nan 0.000 0.443 82 S N 1.502 117.203 115.700 0.001 0.000 2.393 82 S HA -0.320 4.150 4.470 0.000 0.000 0.235 82 S C 2.085 176.685 174.600 0.001 0.000 1.061 82 S CA 1.627 59.828 58.200 0.001 0.000 1.129 82 S CB -0.659 62.542 63.200 0.001 0.000 1.011 82 S HN 0.262 nan 8.310 nan 0.000 0.436 83 R N 0.472 120.973 120.500 0.002 0.000 2.132 83 R HA -0.091 4.249 4.340 0.000 0.000 0.233 83 R C 2.450 178.751 176.300 0.002 0.000 1.125 83 R CA 1.721 57.822 56.100 0.002 0.000 0.914 83 R CB -0.914 29.387 30.300 0.003 0.000 0.845 83 R HN 0.405 nan 8.270 nan 0.000 0.431 84 L N 1.656 122.881 121.223 0.002 0.000 1.978 84 L HA -0.328 4.012 4.340 0.000 0.000 0.235 84 L C 2.449 179.320 176.870 0.001 0.000 1.094 84 L CA 2.463 57.304 54.840 0.002 0.000 0.814 84 L CB -1.273 40.788 42.059 0.002 0.000 0.911 84 L HN 0.408 nan 8.230 nan 0.000 0.442 85 M N -0.164 119.436 119.600 0.001 0.000 2.082 85 M HA -0.236 4.244 4.480 0.000 0.000 0.258 85 M C 2.145 178.445 176.300 0.001 0.000 1.069 85 M CA 2.317 57.617 55.300 0.001 0.000 1.102 85 M CB -1.324 31.276 32.600 0.000 0.000 1.336 85 M HN 0.364 nan 8.290 nan 0.000 0.404 86 R N 1.299 121.799 120.500 0.001 0.000 2.096 86 R HA -0.176 4.164 4.340 0.000 0.000 0.240 86 R C 1.942 178.242 176.300 0.001 0.000 1.139 86 R CA 2.028 58.129 56.100 0.001 0.000 0.952 86 R CB -0.725 29.575 30.300 0.001 0.000 0.854 86 R HN 0.277 nan 8.270 nan 0.000 0.436 87 K N 0.927 121.328 120.400 0.001 0.000 1.985 87 K HA -0.058 4.262 4.320 0.000 0.000 0.210 87 K C 2.219 178.820 176.600 0.001 0.000 1.047 87 K CA 1.833 58.120 56.287 0.001 0.000 0.932 87 K CB -0.509 31.991 32.500 0.001 0.000 0.716 87 K HN 0.138 nan 8.250 nan 0.000 0.439 88 V N 1.018 120.933 119.914 0.001 0.000 2.252 88 V HA -0.392 3.728 4.120 0.000 0.000 0.255 88 V C 2.440 178.535 176.094 0.001 0.000 1.071 88 V CA 2.538 64.838 62.300 0.001 0.000 1.050 88 V CB -0.727 31.096 31.823 0.001 0.000 0.654 88 V HN 0.357 nan 8.190 nan 0.000 0.448 89 R N -0.382 120.119 120.500 0.001 0.000 2.075 89 R HA -0.235 4.105 4.340 0.000 0.000 0.230 89 R C 2.565 178.865 176.300 0.000 0.000 1.140 89 R CA 2.190 58.290 56.100 0.000 0.000 0.928 89 R CB -0.359 29.941 30.300 0.000 0.000 0.834 89 R HN 0.525 nan 8.270 nan 0.000 0.429 90 Q N 0.529 120.329 119.800 0.000 0.000 2.082 90 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 90 Q C 2.120 178.120 176.000 0.000 0.000 1.002 90 Q CA 2.453 58.256 55.803 0.000 0.000 0.868 90 Q CB -0.436 28.302 28.738 0.000 0.000 0.931 90 Q HN 0.400 nan 8.270 nan 0.000 0.414 91 L N -0.433 120.791 121.223 0.001 0.000 1.971 91 L HA -0.189 4.151 4.340 0.000 0.000 0.215 91 L C 1.576 178.446 176.870 0.000 0.000 1.072 91 L CA 1.090 55.931 54.840 0.001 0.000 0.758 91 L CB -0.939 41.121 42.059 0.001 0.000 0.889 91 L HN 0.232 nan 8.230 nan 0.000 0.433 92 L N 0.769 121.992 121.223 0.000 0.000 2.933 92 L HA 0.016 4.356 4.340 0.000 0.000 0.258 92 L C 0.373 177.243 176.870 0.000 0.000 1.253 92 L CA 0.437 55.277 54.840 0.000 0.000 1.096 92 L CB -0.677 41.383 42.059 0.000 0.000 1.432 92 L HN 0.290 nan 8.230 nan 0.000 0.418 93 E N 0.610 120.811 120.200 0.000 0.000 4.044 93 E HA 0.291 4.641 4.350 0.000 0.000 0.216 93 E C 0.434 177.034 176.600 0.000 0.000 1.104 93 E CA -0.135 56.265 56.400 0.000 0.000 1.383 93 E CB 1.124 30.824 29.700 0.000 0.000 1.195 93 E HN 0.342 nan 8.360 nan 0.000 0.442 94 A N 0.939 123.760 122.820 0.000 0.000 2.637 94 A HA 0.611 4.931 4.320 0.000 0.000 0.293 94 A C 0.597 178.181 177.584 0.000 0.000 1.216 94 A CA 0.219 52.256 52.037 0.000 0.000 0.956 94 A CB 0.191 19.191 19.000 0.000 0.000 1.174 94 A HN 0.365 nan 8.150 nan 0.000 0.525 95 A N -1.294 121.526 122.820 0.000 0.000 2.171 95 A HA 0.210 4.530 4.320 0.000 0.000 0.261 95 A C 0.960 178.544 177.584 0.000 0.000 1.376 95 A CA 0.996 53.033 52.037 0.000 0.000 0.712 95 A CB -1.374 17.626 19.000 0.000 0.000 1.171 95 A HN 1.925 nan 8.150 nan 0.000 0.312 96 G N -0.239 108.561 108.800 0.000 0.000 3.941 96 G HA2 0.737 4.697 3.960 0.000 0.000 0.222 96 G HA3 0.737 4.697 3.960 0.000 0.000 0.222 96 G C 0.635 175.535 174.900 0.000 0.000 1.118 96 G CA 1.802 46.902 45.100 0.000 0.000 0.880 96 G HN 2.839 nan 8.290 nan 0.000 0.546 97 A N 0.597 123.417 122.820 0.000 0.000 2.434 97 A HA 0.087 4.407 4.320 0.000 0.000 0.686 97 A C -1.949 175.635 177.584 0.000 0.000 0.139 97 A CA 0.193 52.230 52.037 0.000 0.000 0.029 97 A CB -0.981 18.019 19.000 0.000 0.000 3.971 97 A HN 0.325 nan 8.150 nan 0.000 0.548 98 P HA 0.212 nan 4.420 nan 0.000 0.238 98 P C 1.482 178.782 177.300 0.000 0.000 1.714 98 P CA 0.134 63.234 63.100 0.000 0.000 0.908 98 P CB -0.458 31.242 31.700 0.000 0.000 1.893 99 L N 0.648 121.871 121.223 0.000 0.000 2.451 99 L HA -0.244 4.096 4.340 0.000 0.000 0.249 99 L C 1.911 178.781 176.870 0.000 0.000 1.106 99 L CA 1.759 56.599 54.840 0.000 0.000 0.821 99 L CB -1.699 40.360 42.059 0.000 0.000 0.966 99 L HN 0.158 nan 8.230 nan 0.000 0.414 100 I N -0.654 119.916 120.570 0.000 0.000 2.882 100 I HA 0.155 4.325 4.170 0.000 0.000 0.276 100 I C 1.393 177.510 176.117 0.000 0.000 1.096 100 I CA 0.151 61.451 61.300 0.000 0.000 1.872 100 I CB -0.871 37.129 38.000 0.000 0.000 1.383 100 I HN 0.400 nan 8.210 nan 0.000 0.758 101 G N 2.111 110.911 108.800 0.000 0.000 3.241 101 G HA2 -0.032 3.928 3.960 0.000 0.000 0.199 101 G HA3 -0.032 3.928 3.960 0.000 0.000 0.199 101 G C 1.130 176.030 174.900 0.000 0.000 1.210 101 G CA 0.448 45.548 45.100 0.000 0.000 1.182 101 G HN 0.707 nan 8.290 nan 0.000 0.508 102 G N 1.197 109.997 108.800 0.000 0.000 2.808 102 G HA2 -0.014 3.946 3.960 0.000 0.000 0.211 102 G HA3 -0.014 3.946 3.960 0.000 0.000 0.211 102 G C 1.919 176.819 174.900 -0.000 0.000 1.364 102 G CA 1.096 46.196 45.100 0.000 0.000 0.824 102 G HN 0.619 nan 8.290 nan 0.000 0.630 103 G N 0.047 108.847 108.800 0.000 0.000 2.681 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 103 G C 0.751 175.651 174.900 -0.000 0.000 1.100 103 G CA 0.755 45.855 45.100 0.000 0.000 0.743 103 G HN 0.388 nan 8.290 nan 0.000 0.612 104 L N 1.836 123.059 121.223 -0.000 0.000 2.301 104 L HA 0.287 4.627 4.340 0.000 0.000 0.278 104 L C 1.067 177.937 176.870 -0.000 0.000 1.022 104 L CA -0.730 54.110 54.840 -0.000 0.000 0.854 104 L CB 1.546 43.605 42.059 -0.000 0.000 1.226 104 L HN 0.293 nan 8.230 nan 0.000 0.429 105 S N 2.739 118.438 115.700 -0.001 0.000 3.107 105 S HA 0.152 4.622 4.470 0.000 0.000 0.261 105 S C 0.833 175.433 174.600 -0.001 0.000 1.484 105 S CA -0.046 58.154 58.200 -0.001 0.000 1.051 105 S CB 0.282 63.481 63.200 -0.001 0.000 0.874 105 S HN 0.635 nan 8.310 nan 0.000 0.522 106 A N 0.000 122.820 122.820 -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 52.037 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