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 3nnq_1_B DATA FIRST_RESID 12 DATA SEQUENCE HFHYTVTDIK DLTKLGAIYD KTKKYWVYQG KPVXPDQFTF ELLDFLHQLT DATA SEQUENCE HLSFSKXKAL LERSHSPYYX LNRDRTLKNI TETCKACAQV NASKS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.476 175.328 0.247 0.000 0.993 12 H CA 0.000 56.196 56.048 0.247 0.000 1.023 12 H CB 0.000 29.883 29.762 0.202 0.000 1.292 13 F N 2.142 122.147 119.950 0.092 0.000 2.399 13 F HA 0.215 4.742 4.527 0.001 0.000 0.342 13 F C 0.753 176.542 175.800 -0.019 0.000 1.106 13 F CA -0.118 57.933 58.000 0.086 0.000 1.196 13 F CB 1.025 40.174 39.000 0.248 0.000 1.163 13 F HN 0.517 nan 8.300 nan 0.000 0.547 14 H N 4.176 123.337 119.070 0.152 0.000 2.589 14 H HA 0.274 4.830 4.556 0.001 0.000 0.335 14 H C -1.433 174.136 175.328 0.403 0.000 1.019 14 H CA -0.673 55.427 56.048 0.086 0.000 1.213 14 H CB 0.892 30.638 29.762 -0.027 0.000 1.472 14 H HN 0.419 nan 8.280 nan 0.000 0.508 15 Y N 2.282 122.355 120.300 -0.378 0.000 2.419 15 Y HA 0.208 4.758 4.550 0.001 0.000 0.328 15 Y C 1.212 176.904 175.900 -0.347 0.000 1.162 15 Y CA -1.022 56.931 58.100 -0.245 0.000 1.174 15 Y CB 1.616 39.988 38.460 -0.146 0.000 1.228 15 Y HN 0.575 nan 8.280 nan 0.000 0.473 16 T N -2.831 111.708 114.554 -0.025 0.000 2.923 16 T HA 0.442 4.792 4.350 0.001 0.000 0.281 16 T C 1.077 175.741 174.700 -0.059 0.000 0.995 16 T CA -0.656 61.420 62.100 -0.038 0.000 0.985 16 T CB 1.048 69.911 68.868 -0.009 0.000 1.114 16 T HN 0.260 nan 8.240 nan 0.000 0.548 17 V N 1.365 121.253 119.914 -0.042 0.000 2.287 17 V HA -0.201 3.919 4.120 0.001 0.000 0.248 17 V C 3.014 179.059 176.094 -0.082 0.000 1.053 17 V CA 2.747 65.017 62.300 -0.049 0.000 1.027 17 V CB -1.425 30.381 31.823 -0.028 0.000 0.646 17 V HN 1.117 nan 8.190 nan 0.000 0.447 18 T N -0.550 113.957 114.554 -0.079 0.000 2.684 18 T HA -0.236 4.114 4.350 0.001 0.000 0.267 18 T C 1.655 176.264 174.700 -0.152 0.000 1.036 18 T CA 1.762 63.803 62.100 -0.098 0.000 1.148 18 T CB -0.454 68.365 68.868 -0.083 0.000 0.863 18 T HN 0.481 nan 8.240 nan 0.000 0.436 19 D N 1.026 121.319 120.400 -0.179 0.000 2.106 19 D HA -0.063 4.578 4.640 0.001 0.000 0.191 19 D C 2.123 178.170 176.300 -0.422 0.000 0.997 19 D CA 0.970 54.794 54.000 -0.293 0.000 0.834 19 D CB -0.436 40.172 40.800 -0.321 0.000 0.956 19 D HN 0.366 nan 8.370 nan 0.000 0.448 20 I N 0.777 121.124 120.570 -0.371 0.000 2.226 20 I HA -0.259 3.911 4.170 0.001 0.000 0.245 20 I C 2.490 178.407 176.117 -0.334 0.000 1.100 20 I CA 1.020 62.047 61.300 -0.454 0.000 1.374 20 I CB -0.223 37.685 38.000 -0.155 0.000 1.057 20 I HN -0.008 nan 8.210 nan 0.000 0.413 21 K N 1.024 121.303 120.400 -0.202 0.000 2.026 21 K HA -0.228 4.092 4.320 0.001 0.000 0.208 21 K C 1.597 178.097 176.600 -0.166 0.000 1.048 21 K CA 2.015 58.219 56.287 -0.139 0.000 0.929 21 K CB -0.027 32.416 32.500 -0.095 0.000 0.713 21 K HN 0.238 nan 8.250 nan 0.000 0.439 22 D N 0.759 121.036 120.400 -0.206 0.000 2.183 22 D HA -0.116 4.525 4.640 0.001 0.000 0.203 22 D C 2.012 178.152 176.300 -0.267 0.000 0.969 22 D CA 0.803 54.684 54.000 -0.199 0.000 0.842 22 D CB -0.052 40.638 40.800 -0.184 0.000 0.957 22 D HN 0.244 nan 8.370 nan 0.000 0.484 23 L N 0.842 121.815 121.223 -0.417 0.000 2.027 23 L HA -0.138 4.202 4.340 0.001 0.000 0.206 23 L C 2.725 179.416 176.870 -0.298 0.000 1.074 23 L CA 1.632 56.153 54.840 -0.531 0.000 0.745 23 L CB -0.796 40.571 42.059 -1.153 0.000 0.898 23 L HN 0.142 nan 8.230 nan 0.000 0.433 24 T N -2.880 111.541 114.554 -0.221 0.000 2.788 24 T HA -0.252 4.099 4.350 0.001 0.000 0.268 24 T C 1.872 176.565 174.700 -0.011 0.000 1.044 24 T CA 1.142 63.259 62.100 0.027 0.000 1.139 24 T CB -0.247 68.668 68.868 0.079 0.000 0.867 24 T HN 0.172 nan 8.240 nan 0.000 0.454 25 K N -0.067 120.290 120.400 -0.072 0.000 2.288 25 K HA 0.142 4.463 4.320 0.001 0.000 0.201 25 K C 1.900 178.455 176.600 -0.076 0.000 1.048 25 K CA 0.532 56.784 56.287 -0.058 0.000 0.956 25 K CB -0.166 32.293 32.500 -0.069 0.000 0.746 25 K HN 0.247 nan 8.250 nan 0.000 0.461 26 L N -0.546 120.588 121.223 -0.148 0.000 2.375 26 L HA 0.158 4.499 4.340 0.001 0.000 0.215 26 L C 0.860 177.627 176.870 -0.172 0.000 1.108 26 L CA 1.453 56.145 54.840 -0.247 0.000 0.830 26 L CB 0.313 42.077 42.059 -0.492 0.000 0.959 26 L HN 0.330 nan 8.230 nan 0.000 0.457 27 G N -1.045 107.734 108.800 -0.035 0.000 2.131 27 G HA2 -0.147 3.813 3.960 0.001 0.000 0.223 27 G HA3 -0.147 3.813 3.960 0.001 0.000 0.223 27 G C 0.449 175.491 174.900 0.238 0.000 0.990 27 G CA 0.211 45.383 45.100 0.119 0.000 0.671 27 G HN 0.803 nan 8.290 nan 0.000 0.521 28 A N -0.186 122.749 122.820 0.192 0.000 2.304 28 A HA 0.825 5.146 4.320 0.001 0.000 0.271 28 A C 0.673 178.557 177.584 0.501 0.000 1.091 28 A CA 0.067 52.345 52.037 0.403 0.000 0.812 28 A CB 0.393 19.574 19.000 0.301 0.000 1.056 28 A HN 1.653 nan 8.150 nan 0.000 0.489 29 I N -1.724 119.068 120.570 0.370 0.000 2.607 29 I HA 0.625 4.795 4.170 0.001 0.000 0.305 29 I C -0.833 175.203 176.117 -0.134 0.000 0.995 29 I CA -0.853 60.510 61.300 0.105 0.000 1.148 29 I CB 1.552 39.559 38.000 0.012 0.000 1.323 29 I HN 0.607 nan 8.210 nan 0.000 0.461 30 Y N 3.775 123.556 120.300 -0.864 0.000 2.335 30 Y HA 0.372 4.922 4.550 0.001 0.000 0.339 30 Y C -0.508 175.039 175.900 -0.589 0.000 0.987 30 Y CA -0.817 56.581 58.100 -1.170 0.000 1.140 30 Y CB 0.922 38.266 38.460 -1.859 0.000 1.173 30 Y HN 0.616 nan 8.280 nan 0.000 0.486 31 D N 5.599 125.421 120.400 -0.964 0.000 2.393 31 D HA 0.133 4.774 4.640 0.001 0.000 0.232 31 D C 0.640 176.265 176.300 -1.126 0.000 1.192 31 D CA 0.062 53.555 54.000 -0.845 0.000 0.882 31 D CB 1.050 41.436 40.800 -0.690 0.000 1.038 31 D HN 0.654 nan 8.370 nan 0.000 0.499 32 K N 0.802 120.668 120.400 -0.890 0.000 2.001 32 K HA -0.160 4.160 4.320 0.001 0.000 0.214 32 K C 1.938 178.275 176.600 -0.438 0.000 1.050 32 K CA 2.143 58.037 56.287 -0.654 0.000 0.934 32 K CB -0.202 32.102 32.500 -0.325 0.000 0.718 32 K HN 0.448 nan 8.250 nan 0.000 0.443 33 T N -0.560 113.789 114.554 -0.342 0.000 2.915 33 T HA -0.088 4.262 4.350 0.001 0.000 0.269 33 T C 1.738 176.287 174.700 -0.253 0.000 1.071 33 T CA 1.174 63.133 62.100 -0.234 0.000 1.132 33 T CB -0.054 68.706 68.868 -0.181 0.000 0.878 33 T HN 0.099 nan 8.240 nan 0.000 0.479 34 K N 0.505 120.659 120.400 -0.410 0.000 2.379 34 K HA 0.183 4.503 4.320 0.001 0.000 0.194 34 K C 0.783 177.143 176.600 -0.401 0.000 1.031 34 K CA 0.128 56.134 56.287 -0.468 0.000 1.037 34 K CB 0.158 32.166 32.500 -0.820 0.000 0.824 34 K HN 0.210 nan 8.250 nan 0.000 0.516 35 K N -2.132 118.054 120.400 -0.358 0.000 3.583 35 K HA -0.229 4.091 4.320 0.001 0.000 0.287 35 K C -0.796 175.867 176.600 0.105 0.000 1.269 35 K CA 1.493 57.742 56.287 -0.062 0.000 0.998 35 K CB -1.534 31.030 32.500 0.106 0.000 1.284 35 K HN 0.319 nan 8.250 nan 0.000 0.472 36 Y N -2.299 117.997 120.300 -0.006 0.000 2.581 36 Y HA 0.675 5.226 4.550 0.001 0.000 0.345 36 Y C -0.494 175.569 175.900 0.272 0.000 1.036 36 Y CA -1.866 56.322 58.100 0.148 0.000 1.042 36 Y CB 0.527 39.019 38.460 0.053 0.000 1.289 36 Y HN -0.015 nan 8.280 nan 0.000 0.471 37 W N 1.290 123.014 121.300 0.705 0.000 2.184 37 W HA 0.597 5.258 4.660 0.001 0.000 0.338 37 W C -0.862 175.921 176.519 0.440 0.000 1.257 37 W CA -0.393 57.286 57.345 0.556 0.000 1.243 37 W CB 1.202 30.988 29.460 0.543 0.000 1.122 37 W HN 0.388 nan 8.180 nan 0.000 0.585 38 V N 2.885 123.097 119.914 0.497 0.000 2.656 38 V HA 0.419 4.539 4.120 0.001 0.000 0.307 38 V C -1.554 174.742 176.094 0.336 0.000 1.051 38 V CA -1.168 61.347 62.300 0.358 0.000 0.893 38 V CB 1.719 33.673 31.823 0.219 0.000 0.999 38 V HN 0.323 nan 8.190 nan 0.000 0.426 39 Y N 2.698 123.026 120.300 0.047 0.000 2.433 39 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 39 Y C 0.224 176.038 175.900 -0.144 0.000 1.026 39 Y CA -0.988 57.034 58.100 -0.130 0.000 1.037 39 Y CB 1.898 40.105 38.460 -0.421 0.000 1.245 39 Y HN 0.795 nan 8.280 nan 0.000 0.443 40 Q N 4.057 123.479 119.800 -0.630 0.000 2.468 40 Q HA -0.231 4.109 4.340 0.001 0.000 0.289 40 Q C 1.007 176.919 176.000 -0.147 0.000 1.299 40 Q CA 1.210 56.759 55.803 -0.423 0.000 0.838 40 Q CB -1.617 26.875 28.738 -0.409 0.000 1.195 40 Q HN 1.458 nan 8.270 nan 0.000 0.456 41 G N -0.711 108.034 108.800 -0.091 0.000 2.155 41 G HA2 -0.335 3.625 3.960 0.001 0.000 0.257 41 G HA3 -0.335 3.625 3.960 0.001 0.000 0.257 41 G C -0.019 174.887 174.900 0.010 0.000 0.983 41 G CA 0.885 45.967 45.100 -0.029 0.000 0.676 41 G HN 0.236 nan 8.290 nan 0.000 0.528 42 K N 0.117 120.544 120.400 0.044 0.000 2.328 42 K HA 0.501 4.821 4.320 0.001 0.000 0.246 42 K C -2.908 173.760 176.600 0.113 0.000 0.955 42 K CA -2.138 54.185 56.287 0.059 0.000 0.817 42 K CB 2.415 34.979 32.500 0.106 0.000 1.208 42 K HN -0.084 nan 8.250 nan 0.000 0.432 43 P HA 0.069 nan 4.420 nan 0.000 0.271 43 P C -0.104 177.244 177.300 0.081 0.000 1.216 43 P CA -0.263 62.788 63.100 -0.082 0.000 0.771 43 P CB 0.565 31.895 31.700 -0.616 0.000 0.864 47 D N -0.375 120.003 120.400 -0.037 0.000 2.084 47 D HA -0.149 4.491 4.640 0.001 0.000 0.196 47 D C 1.482 177.837 176.300 0.092 0.000 0.985 47 D CA 1.591 55.595 54.000 0.007 0.000 0.826 47 D CB 0.253 41.025 40.800 -0.047 0.000 0.978 47 D HN 0.363 nan 8.370 nan 0.000 0.456 48 Q N -0.696 119.157 119.800 0.088 0.000 2.084 48 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 48 Q C 2.033 178.147 176.000 0.190 0.000 0.978 48 Q CA 1.107 56.985 55.803 0.126 0.000 0.844 48 Q CB -0.797 27.986 28.738 0.074 0.000 0.898 48 Q HN 0.329 nan 8.270 nan 0.000 0.426 49 F N 0.186 120.152 119.950 0.027 0.000 2.095 49 F HA -0.233 4.294 4.527 0.001 0.000 0.298 49 F C 2.083 177.876 175.800 -0.012 0.000 1.104 49 F CA 2.048 60.031 58.000 -0.029 0.000 1.232 49 F CB -0.755 38.183 39.000 -0.104 0.000 0.987 49 F HN 0.058 nan 8.300 nan 0.000 0.475 50 T N 0.659 115.414 114.554 0.335 0.000 2.684 50 T HA -0.276 4.074 4.350 0.001 0.000 0.267 50 T C 1.735 176.511 174.700 0.128 0.000 1.036 50 T CA 1.823 64.047 62.100 0.208 0.000 1.148 50 T CB -0.878 68.066 68.868 0.126 0.000 0.863 50 T HN 0.404 nan 8.240 nan 0.000 0.436 51 F N 1.858 121.812 119.950 0.007 0.000 2.075 51 F HA -0.083 4.444 4.527 0.000 0.000 0.297 51 F C 2.370 178.147 175.800 -0.040 0.000 1.113 51 F CA 1.479 59.461 58.000 -0.029 0.000 1.218 51 F CB -0.285 38.691 39.000 -0.040 0.000 0.984 51 F HN 0.146 nan 8.300 nan 0.000 0.472 52 E N 0.309 120.453 120.200 -0.094 0.000 2.070 52 E HA -0.273 4.078 4.350 0.001 0.000 0.197 52 E C 2.091 178.524 176.600 -0.280 0.000 1.004 52 E CA 1.575 57.820 56.400 -0.258 0.000 0.805 52 E CB -0.512 29.071 29.700 -0.195 0.000 0.744 52 E HN 0.434 nan 8.360 nan 0.000 0.451 53 L N 1.117 122.214 121.223 -0.209 0.000 1.970 53 L HA -0.194 4.146 4.340 0.001 0.000 0.212 53 L C 2.140 178.994 176.870 -0.027 0.000 1.071 53 L CA 1.658 56.442 54.840 -0.093 0.000 0.751 53 L CB -0.500 41.565 42.059 0.011 0.000 0.889 53 L HN 0.118 nan 8.230 nan 0.000 0.432 54 L N -0.416 120.749 121.223 -0.097 0.000 2.046 54 L HA -0.240 4.101 4.340 0.001 0.000 0.208 54 L C 2.485 179.246 176.870 -0.182 0.000 1.077 54 L CA 1.835 56.610 54.840 -0.109 0.000 0.747 54 L CB -1.035 40.955 42.059 -0.115 0.000 0.896 54 L HN 0.520 nan 8.230 nan 0.000 0.432 55 D N 0.319 120.485 120.400 -0.390 0.000 2.104 55 D HA -0.288 4.352 4.640 0.001 0.000 0.194 55 D C 2.158 178.353 176.300 -0.175 0.000 0.994 55 D CA 1.509 55.271 54.000 -0.396 0.000 0.830 55 D CB -0.000 40.340 40.800 -0.766 0.000 0.959 55 D HN 0.264 nan 8.370 nan 0.000 0.452 56 F N 1.459 121.250 119.950 -0.266 0.000 2.134 56 F HA -0.135 4.393 4.527 0.001 0.000 0.299 56 F C 2.274 177.983 175.800 -0.153 0.000 1.097 56 F CA 1.112 59.000 58.000 -0.186 0.000 1.264 56 F CB -0.378 38.519 39.000 -0.173 0.000 1.001 56 F HN -0.061 nan 8.300 nan 0.000 0.479 57 L N -0.607 120.537 121.223 -0.131 0.000 2.046 57 L HA -0.237 4.103 4.340 0.001 0.000 0.208 57 L C 2.516 179.231 176.870 -0.258 0.000 1.077 57 L CA 1.822 56.539 54.840 -0.205 0.000 0.747 57 L CB -1.076 40.960 42.059 -0.037 0.000 0.896 57 L HN 0.239 nan 8.230 nan 0.000 0.432 58 H N -0.303 118.590 119.070 -0.296 0.000 2.389 58 H HA -0.139 4.417 4.556 0.001 0.000 0.299 58 H C 2.350 177.300 175.328 -0.630 0.000 1.081 58 H CA 1.312 57.148 56.048 -0.353 0.000 1.345 58 H CB 0.226 29.820 29.762 -0.280 0.000 1.393 58 H HN 0.174 nan 8.280 nan 0.000 0.520 59 Q N 0.165 119.630 119.800 -0.558 0.000 2.135 59 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 59 Q C 2.412 178.058 176.000 -0.590 0.000 0.981 59 Q CA 1.245 56.669 55.803 -0.633 0.000 0.856 59 Q CB -0.116 28.434 28.738 -0.313 0.000 0.902 59 Q HN 0.553 nan 8.270 nan 0.000 0.425 60 L N -0.188 120.718 121.223 -0.529 0.000 2.375 60 L HA -0.021 4.319 4.340 0.001 0.000 0.215 60 L C 2.085 178.800 176.870 -0.258 0.000 1.108 60 L CA 1.448 56.064 54.840 -0.374 0.000 0.830 60 L CB -0.135 41.649 42.059 -0.458 0.000 0.959 60 L HN 0.293 nan 8.230 nan 0.000 0.457 61 T N -7.074 107.286 114.554 -0.325 0.000 2.989 61 T HA 0.041 4.392 4.350 0.001 0.000 0.250 61 T C 0.869 175.461 174.700 -0.181 0.000 0.981 61 T CA -0.147 61.835 62.100 -0.196 0.000 0.980 61 T CB 0.039 68.815 68.868 -0.153 0.000 1.133 61 T HN 0.193 nan 8.240 nan 0.000 0.489 62 H N 1.361 120.133 119.070 -0.497 0.000 2.822 62 H HA -0.100 4.456 4.556 0.001 0.000 0.295 62 H C -0.180 174.975 175.328 -0.290 0.000 1.151 62 H CA 0.653 56.258 56.048 -0.738 0.000 1.151 62 H CB -2.078 27.433 29.762 -0.418 0.000 1.343 62 H HN 0.469 nan 8.280 nan 0.000 0.382 63 L N 1.261 122.436 121.223 -0.080 0.000 2.483 63 L HA 0.022 4.362 4.340 0.001 0.000 0.276 63 L C 1.498 178.491 176.870 0.205 0.000 1.213 63 L CA 0.497 55.379 54.840 0.068 0.000 0.843 63 L CB 0.570 42.657 42.059 0.048 0.000 1.107 63 L HN 0.288 nan 8.230 nan 0.000 0.487 64 S N 1.660 117.460 115.700 0.167 0.000 2.606 64 S HA 0.045 4.515 4.470 0.001 0.000 0.257 64 S C 0.975 175.715 174.600 0.234 0.000 1.327 64 S CA -0.427 57.889 58.200 0.192 0.000 0.984 64 S CB 0.451 63.734 63.200 0.138 0.000 0.941 64 S HN 0.511 nan 8.310 nan 0.000 0.576 65 F N 1.802 121.772 119.950 0.032 0.000 2.051 65 F HA -0.060 4.470 4.527 0.004 0.000 0.296 65 F C 2.629 178.437 175.800 0.012 0.000 1.122 65 F CA 1.857 59.861 58.000 0.008 0.000 1.201 65 F CB -1.671 37.326 39.000 -0.005 0.000 0.978 65 F HN 0.641 nan 8.300 nan 0.000 0.472 66 S N 0.266 116.028 115.700 0.103 0.000 2.402 66 S HA -0.177 4.293 4.470 0.001 0.000 0.233 66 S C 1.142 175.758 174.600 0.027 0.000 1.030 66 S CA 0.982 59.148 58.200 -0.056 0.000 1.003 66 S CB -0.358 62.805 63.200 -0.062 0.000 0.813 66 S HN 0.311 nan 8.310 nan 0.000 0.477 70 A N 1.542 124.379 122.820 0.028 0.000 1.933 70 A HA -0.050 4.270 4.320 0.001 0.000 0.218 70 A C 1.848 179.428 177.584 -0.006 0.000 1.175 70 A CA 1.385 53.423 52.037 0.002 0.000 0.628 70 A CB -0.438 18.558 19.000 -0.006 0.000 0.814 70 A HN 0.263 nan 8.150 nan 0.000 0.444 71 L N -0.431 120.796 121.223 0.007 0.000 2.083 71 L HA -0.089 4.251 4.340 0.001 0.000 0.209 71 L C 2.436 179.299 176.870 -0.012 0.000 1.083 71 L CA 1.377 56.215 54.840 -0.004 0.000 0.752 71 L CB -0.672 41.394 42.059 0.011 0.000 0.899 71 L HN 0.392 nan 8.230 nan 0.000 0.433 72 L N -1.165 120.064 121.223 0.011 0.000 2.005 72 L HA -0.216 4.124 4.340 0.001 0.000 0.207 72 L C 2.417 179.282 176.870 -0.008 0.000 1.072 72 L CA 1.299 56.149 54.840 0.016 0.000 0.744 72 L CB -0.530 41.553 42.059 0.040 0.000 0.895 72 L HN 0.273 nan 8.230 nan 0.000 0.433 73 E N -0.264 119.931 120.200 -0.008 0.000 2.160 73 E HA -0.250 4.101 4.350 0.001 0.000 0.195 73 E C 2.263 178.788 176.600 -0.125 0.000 0.991 73 E CA 0.951 57.341 56.400 -0.017 0.000 0.810 73 E CB -0.057 29.646 29.700 0.005 0.000 0.742 73 E HN 0.325 nan 8.360 nan 0.000 0.466 74 R N 0.335 120.736 120.500 -0.166 0.000 2.236 74 R HA -0.026 4.315 4.340 0.001 0.000 0.208 74 R C 2.391 178.441 176.300 -0.417 0.000 1.036 74 R CA 0.925 56.835 56.100 -0.315 0.000 1.001 74 R CB 0.078 30.284 30.300 -0.157 0.000 0.896 74 R HN 0.073 nan 8.270 nan 0.000 0.464 75 S N -0.825 114.751 115.700 -0.206 0.000 2.522 75 S HA -0.113 4.358 4.470 0.001 0.000 0.227 75 S C -0.049 174.538 174.600 -0.021 0.000 0.986 75 S CA 0.225 58.370 58.200 -0.091 0.000 0.929 75 S CB -0.303 62.896 63.200 -0.002 0.000 0.769 75 S HN 0.533 nan 8.310 nan 0.000 0.529 76 H N 1.355 120.448 119.070 0.039 0.000 2.604 76 H HA -0.124 4.433 4.556 0.000 0.000 0.324 76 H C 0.073 175.422 175.328 0.035 0.000 1.068 76 H CA 0.330 56.398 56.048 0.033 0.000 1.091 76 H CB -1.855 27.921 29.762 0.022 0.000 1.611 76 H HN 0.454 nan 8.280 nan 0.000 0.387 77 S N 1.483 117.271 115.700 0.146 0.000 2.562 77 S HA 0.090 4.560 4.470 0.001 0.000 0.281 77 S C -0.892 173.745 174.600 0.062 0.000 1.333 77 S CA -1.058 57.217 58.200 0.125 0.000 1.052 77 S CB 0.916 64.208 63.200 0.154 0.000 0.884 77 S HN 0.271 nan 8.310 nan 0.000 0.506 78 P HA 0.077 nan 4.420 nan 0.000 0.226 78 P C -0.863 176.205 177.300 -0.386 0.000 1.153 78 P CA 0.938 63.865 63.100 -0.288 0.000 0.777 78 P CB 0.006 31.387 31.700 -0.532 0.000 0.794 79 Y N -2.268 118.065 120.300 0.055 0.000 2.409 79 Y HA 0.405 4.955 4.550 0.001 0.000 0.339 79 Y C 0.681 176.650 175.900 0.115 0.000 1.033 79 Y CA -1.327 56.805 58.100 0.054 0.000 1.094 79 Y CB 0.545 39.034 38.460 0.049 0.000 1.210 79 Y HN -0.151 nan 8.280 nan 0.000 0.456 83 N N 2.694 121.380 118.700 -0.023 0.000 2.721 83 N HA -0.233 4.508 4.740 0.001 0.000 0.249 83 N C 1.316 176.814 175.510 -0.020 0.000 1.072 83 N CA 1.324 54.364 53.050 -0.017 0.000 0.710 83 N CB -0.684 37.789 38.487 -0.023 0.000 0.993 83 N HN 0.797 nan 8.380 nan 0.000 0.547 84 R N 0.848 121.317 120.500 -0.051 0.000 2.096 84 R HA -0.144 4.196 4.340 0.001 0.000 0.229 84 R C 1.004 177.304 176.300 -0.001 0.000 1.134 84 R CA 2.053 58.131 56.100 -0.037 0.000 0.917 84 R CB -0.081 30.174 30.300 -0.074 0.000 0.832 84 R HN 0.089 nan 8.270 nan 0.000 0.430 85 D N -0.270 120.166 120.400 0.060 0.000 2.123 85 D HA -0.190 4.451 4.640 0.001 0.000 0.196 85 D C 1.967 178.304 176.300 0.062 0.000 0.992 85 D CA 1.207 55.313 54.000 0.177 0.000 0.833 85 D CB -0.264 40.700 40.800 0.274 0.000 0.954 85 D HN 0.265 nan 8.370 nan 0.000 0.455 86 R N 0.065 120.587 120.500 0.037 0.000 2.073 86 R HA -0.117 4.223 4.340 0.001 0.000 0.234 86 R C 1.941 178.202 176.300 -0.066 0.000 1.134 86 R CA 1.714 57.813 56.100 -0.001 0.000 0.952 86 R CB -0.312 29.991 30.300 0.005 0.000 0.850 86 R HN 0.098 nan 8.270 nan 0.000 0.433 87 T N 1.675 116.200 114.554 -0.048 0.000 2.777 87 T HA -0.128 4.223 4.350 0.001 0.000 0.266 87 T C 1.643 176.273 174.700 -0.117 0.000 1.040 87 T CA 1.083 63.172 62.100 -0.017 0.000 1.141 87 T CB -0.219 68.694 68.868 0.074 0.000 0.868 87 T HN 0.106 nan 8.240 nan 0.000 0.444 88 L N 1.579 122.661 121.223 -0.236 0.000 2.012 88 L HA -0.047 4.293 4.340 0.001 0.000 0.210 88 L C 2.340 178.756 176.870 -0.758 0.000 1.073 88 L CA 1.891 56.459 54.840 -0.453 0.000 0.748 88 L CB -0.639 41.136 42.059 -0.473 0.000 0.891 88 L HN 0.127 nan 8.230 nan 0.000 0.431 89 K N -0.573 119.266 120.400 -0.935 0.000 2.009 89 K HA -0.285 4.035 4.320 0.001 0.000 0.210 89 K C 2.086 178.491 176.600 -0.325 0.000 1.049 89 K CA 1.952 57.807 56.287 -0.721 0.000 0.929 89 K CB -0.337 31.998 32.500 -0.274 0.000 0.714 89 K HN 0.453 nan 8.250 nan 0.000 0.440 90 N N 0.517 119.097 118.700 -0.200 0.000 2.060 90 N HA -0.209 4.531 4.740 0.001 0.000 0.195 90 N C 1.714 177.159 175.510 -0.108 0.000 1.028 90 N CA 2.104 55.092 53.050 -0.103 0.000 0.861 90 N CB -0.148 38.312 38.487 -0.046 0.000 1.029 90 N HN 0.262 nan 8.380 nan 0.000 0.428 91 I N -0.225 120.257 120.570 -0.146 0.000 2.127 91 I HA -0.314 3.856 4.170 0.001 0.000 0.241 91 I C 2.433 178.346 176.117 -0.340 0.000 1.075 91 I CA 1.784 62.968 61.300 -0.193 0.000 1.334 91 I CB -0.854 36.986 38.000 -0.267 0.000 1.040 91 I HN 0.479 nan 8.210 nan 0.000 0.405 92 T N -1.686 112.601 114.554 -0.445 0.000 2.737 92 T HA -0.145 4.205 4.350 0.001 0.000 0.265 92 T C 1.732 176.339 174.700 -0.155 0.000 1.038 92 T CA 0.970 62.821 62.100 -0.415 0.000 1.144 92 T CB -0.377 68.320 68.868 -0.284 0.000 0.866 92 T HN 0.197 nan 8.240 nan 0.000 0.434 93 E N 1.589 121.720 120.200 -0.115 0.000 2.333 93 E HA -0.063 4.288 4.350 0.001 0.000 0.198 93 E C 2.233 178.818 176.600 -0.024 0.000 1.007 93 E CA 1.637 58.013 56.400 -0.040 0.000 0.845 93 E CB -0.442 29.241 29.700 -0.029 0.000 0.766 93 E HN 0.919 nan 8.360 nan 0.000 0.507 94 T N -3.200 111.332 114.554 -0.038 0.000 3.044 94 T HA 0.094 4.445 4.350 0.001 0.000 0.260 94 T C 0.964 175.675 174.700 0.017 0.000 1.019 94 T CA -0.411 61.685 62.100 -0.006 0.000 0.921 94 T CB -0.550 68.317 68.868 -0.002 0.000 1.053 94 T HN 0.071 nan 8.240 nan 0.000 0.533 95 C N 3.293 122.606 119.300 0.021 0.000 2.624 95 C HA 0.371 4.831 4.460 0.001 0.000 0.397 95 C C 1.792 176.841 174.990 0.099 0.000 1.331 95 C CA -0.396 58.688 59.018 0.110 0.000 1.716 95 C CB -0.811 27.085 27.740 0.260 0.000 2.452 95 C HN 0.611 nan 8.230 nan 0.000 0.586 96 K N 4.003 124.450 120.400 0.077 0.000 2.155 96 K HA -0.059 4.262 4.320 0.001 0.000 0.203 96 K C 2.168 178.780 176.600 0.020 0.000 1.052 96 K CA 1.438 57.750 56.287 0.041 0.000 0.948 96 K CB -0.049 32.468 32.500 0.028 0.000 0.728 96 K HN 0.832 nan 8.250 nan 0.000 0.448 97 A N 1.099 123.925 122.820 0.011 0.000 1.877 97 A HA -0.182 4.138 4.320 0.001 0.000 0.216 97 A C 2.363 179.900 177.584 -0.077 0.000 1.186 97 A CA 1.347 53.324 52.037 -0.101 0.000 0.620 97 A CB -0.996 17.812 19.000 -0.319 0.000 0.822 97 A HN 0.391 nan 8.150 nan 0.000 0.443 98 C N -1.062 118.258 119.300 0.033 0.000 2.425 98 C HA 0.056 4.516 4.460 0.001 0.000 0.277 98 C C 3.312 178.328 174.990 0.044 0.000 1.280 98 C CA 0.755 59.820 59.018 0.078 0.000 1.744 98 C CB -1.294 26.576 27.740 0.217 0.000 1.989 98 C HN 0.693 nan 8.230 nan 0.000 0.491 99 A N -0.178 122.666 122.820 0.039 0.000 1.902 99 A HA -0.243 4.078 4.320 0.001 0.000 0.217 99 A C 2.037 179.626 177.584 0.008 0.000 1.181 99 A CA 1.704 53.756 52.037 0.024 0.000 0.623 99 A CB -0.530 18.483 19.000 0.023 0.000 0.818 99 A HN 0.747 nan 8.150 nan 0.000 0.443 100 Q N -0.321 119.476 119.800 -0.006 0.000 2.049 100 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 100 Q C 2.054 178.043 176.000 -0.019 0.000 0.971 100 Q CA 1.859 57.653 55.803 -0.015 0.000 0.833 100 Q CB -0.501 28.220 28.738 -0.028 0.000 0.896 100 Q HN 0.703 nan 8.270 nan 0.000 0.434 101 V N -1.068 118.829 119.914 -0.028 0.000 3.186 101 V HA -0.108 4.012 4.120 0.001 0.000 0.270 101 V C 1.093 177.181 176.094 -0.009 0.000 1.149 101 V CA 1.763 64.047 62.300 -0.027 0.000 1.160 101 V CB -0.374 31.424 31.823 -0.042 0.000 0.758 101 V HN 0.267 nan 8.190 nan 0.000 0.516 102 N N -0.110 118.590 118.700 0.001 0.000 2.166 102 N HA 0.388 5.129 4.740 0.001 0.000 0.213 102 N C 1.338 176.852 175.510 0.007 0.000 1.222 102 N CA 0.725 53.780 53.050 0.009 0.000 0.900 102 N CB 0.615 39.115 38.487 0.021 0.000 1.055 102 N HN 0.495 nan 8.380 nan 0.000 0.515 103 A N 0.001 122.823 122.820 0.003 0.000 2.276 103 A HA 0.106 4.427 4.320 0.001 0.000 0.212 103 A C 0.525 178.109 177.584 -0.000 0.000 1.230 103 A CA -0.053 51.985 52.037 0.002 0.000 0.844 103 A CB -0.592 18.409 19.000 0.001 0.000 0.860 103 A HN 0.221 nan 8.150 nan 0.000 0.486 104 S N 1.160 116.859 115.700 -0.001 0.000 3.483 104 S HA 0.398 4.868 4.470 0.001 0.000 0.274 104 S C -0.167 174.432 174.600 -0.001 0.000 1.289 104 S CA -0.573 57.626 58.200 -0.003 0.000 0.938 104 S CB 0.060 63.257 63.200 -0.005 0.000 1.453 104 S HN 0.252 nan 8.310 nan 0.000 0.494 105 K N 1.819 122.219 120.400 -0.001 0.000 2.221 105 K HA 0.555 4.875 4.320 0.001 0.000 0.243 105 K C 0.302 176.902 176.600 -0.001 0.000 0.968 105 K CA -0.612 55.675 56.287 -0.000 0.000 0.846 105 K CB 1.917 34.418 32.500 0.001 0.000 1.141 105 K HN 0.612 nan 8.250 nan 0.000 0.434 106 S N 0.000 115.699 115.700 -0.001 0.000 2.498 106 S HA 0.000 4.471 4.470 0.001 0.000 0.327 106 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 106 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517