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 2oqk_1_A DATA FIRST_RESID 22 DATA SEQUENCE DKRELVFKEE GQEYGQVQRX LGNGRLDAYC FDGQKRLCHI RGKXRKKVWV DATA SEQUENCE NPGDIVLVSL RDFQDSKGDI ILKYTPDEAR ALKSKGEIPE TTKI 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.303 176.300 0.006 0.000 2.045 22 D CA 0.000 54.004 54.000 0.006 0.000 0.868 22 D CB 0.000 40.805 40.800 0.008 0.000 0.688 23 K N 0.464 120.868 120.400 0.007 0.000 2.326 23 K HA 0.288 4.606 4.320 -0.002 0.000 0.275 23 K C 0.118 176.721 176.600 0.006 0.000 1.018 23 K CA -0.719 55.572 56.287 0.006 0.000 0.962 23 K CB 1.050 33.555 32.500 0.008 0.000 0.953 23 K HN 0.584 nan 8.250 nan 0.000 0.475 24 R N 0.578 121.079 120.500 0.002 0.000 2.679 24 R HA 0.076 4.414 4.340 -0.002 0.000 0.268 24 R C -0.012 176.288 176.300 0.001 0.000 1.044 24 R CA 0.113 56.212 56.100 -0.001 0.000 1.105 24 R CB -0.047 30.247 30.300 -0.011 0.000 0.989 24 R HN 0.766 nan 8.270 nan 0.000 0.447 25 E N 3.159 123.362 120.200 0.005 0.000 2.413 25 E HA 0.086 4.435 4.350 -0.002 0.000 0.263 25 E C -0.374 176.215 176.600 -0.018 0.000 1.015 25 E CA -0.478 55.929 56.400 0.012 0.000 0.916 25 E CB 0.401 30.121 29.700 0.033 0.000 0.947 25 E HN 0.535 nan 8.360 nan 0.000 0.440 26 L N 3.499 124.689 121.223 -0.055 0.000 2.369 26 L HA 0.284 4.623 4.340 -0.002 0.000 0.279 26 L C -0.283 176.397 176.870 -0.315 0.000 1.108 26 L CA -0.139 54.592 54.840 -0.183 0.000 0.852 26 L CB 0.972 42.845 42.059 -0.310 0.000 1.169 26 L HN 0.401 nan 8.230 nan 0.000 0.452 27 V N 7.108 126.935 119.914 -0.144 0.000 2.432 27 V HA 0.221 4.339 4.120 -0.002 0.000 0.271 27 V C 0.231 176.294 176.094 -0.052 0.000 1.046 27 V CA -0.138 62.131 62.300 -0.052 0.000 0.945 27 V CB 0.091 31.922 31.823 0.013 0.000 0.992 27 V HN 0.503 nan 8.190 nan 0.000 0.471 28 F N 3.813 123.900 119.950 0.228 0.000 2.378 28 F HA 0.460 4.986 4.527 -0.003 0.000 0.325 28 F C 0.830 176.727 175.800 0.161 0.000 1.097 28 F CA -0.939 57.220 58.000 0.266 0.000 1.079 28 F CB 0.875 39.978 39.000 0.173 0.000 1.240 28 F HN 0.449 nan 8.300 nan 0.000 0.519 29 K N 0.682 121.214 120.400 0.219 0.000 2.319 29 K HA 0.364 4.682 4.320 -0.002 0.000 0.265 29 K C -0.869 175.739 176.600 0.012 0.000 1.000 29 K CA -0.372 55.854 56.287 -0.101 0.000 0.943 29 K CB 0.912 33.084 32.500 -0.546 0.000 0.950 29 K HN 0.697 nan 8.250 nan 0.000 0.485 30 E N 0.139 120.329 120.200 -0.017 0.000 2.449 30 E HA 0.070 4.418 4.350 -0.002 0.000 0.254 30 E C -1.253 175.329 176.600 -0.030 0.000 0.907 30 E CA -1.060 55.339 56.400 -0.002 0.000 0.840 30 E CB 1.407 31.117 29.700 0.016 0.000 1.459 30 E HN 0.594 nan 8.360 nan 0.000 0.407 31 E N -0.504 119.683 120.200 -0.021 0.000 2.452 31 E HA 0.223 4.571 4.350 -0.002 0.000 0.261 31 E C 0.680 177.256 176.600 -0.040 0.000 0.987 31 E CA 0.999 57.382 56.400 -0.029 0.000 0.926 31 E CB 0.184 29.871 29.700 -0.022 0.000 0.934 31 E HN 0.825 nan 8.360 nan 0.000 0.452 32 G N 3.259 112.031 108.800 -0.048 0.000 2.148 32 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.254 32 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.254 32 G C 0.099 174.962 174.900 -0.063 0.000 0.981 32 G CA 0.690 45.756 45.100 -0.057 0.000 0.670 32 G HN 0.647 nan 8.290 nan 0.000 0.528 33 Q N -0.733 119.023 119.800 -0.073 0.000 2.423 33 Q HA 0.739 5.078 4.340 -0.002 0.000 0.278 33 Q C -0.943 174.975 176.000 -0.136 0.000 1.097 33 Q CA -0.966 54.782 55.803 -0.092 0.000 0.809 33 Q CB 2.164 30.847 28.738 -0.091 0.000 1.391 33 Q HN 0.209 nan 8.270 nan 0.000 0.428 34 E N 0.716 120.832 120.200 -0.141 0.000 2.383 34 E HA 0.313 4.661 4.350 -0.002 0.000 0.275 34 E C -1.388 175.139 176.600 -0.121 0.000 0.918 34 E CA -0.643 55.667 56.400 -0.150 0.000 0.764 34 E CB 1.534 31.197 29.700 -0.063 0.000 1.252 34 E HN 0.431 nan 8.360 nan 0.000 0.449 35 Y N -0.041 120.362 120.300 0.172 0.000 2.336 35 Y HA 0.536 5.086 4.550 0.001 0.000 0.331 35 Y C 1.204 177.266 175.900 0.270 0.000 1.211 35 Y CA 0.236 58.491 58.100 0.259 0.000 1.346 35 Y CB 1.061 39.682 38.460 0.268 0.000 1.271 35 Y HN 0.522 nan 8.280 nan 0.000 0.538 36 G N 0.816 109.855 108.800 0.398 0.000 2.695 36 G HA2 0.534 4.493 3.960 -0.002 0.000 0.290 36 G HA3 0.534 4.493 3.960 -0.002 0.000 0.290 36 G C -2.061 172.969 174.900 0.216 0.000 1.410 36 G CA -0.975 44.196 45.100 0.119 0.000 0.844 36 G HN 0.499 nan 8.290 nan 0.000 0.478 37 Q N 0.278 120.118 119.800 0.068 0.000 2.321 37 Q HA 0.537 4.875 4.340 -0.002 0.000 0.270 37 Q C -0.791 175.266 176.000 0.094 0.000 1.032 37 Q CA -0.623 55.269 55.803 0.150 0.000 0.784 37 Q CB 2.287 31.145 28.738 0.201 0.000 1.264 37 Q HN 0.403 nan 8.270 nan 0.000 0.448 38 V N 4.866 124.838 119.914 0.098 0.000 2.529 38 V HA -0.061 4.058 4.120 -0.002 0.000 0.292 38 V C 0.718 176.849 176.094 0.062 0.000 1.028 38 V CA 0.337 62.681 62.300 0.072 0.000 1.074 38 V CB 1.141 33.007 31.823 0.072 0.000 0.958 38 V HN 0.896 nan 8.190 nan 0.000 0.481 39 Q N 4.300 124.131 119.800 0.051 0.000 2.287 39 Q HA 0.187 4.526 4.340 -0.002 0.000 0.201 39 Q C 0.819 176.838 176.000 0.031 0.000 0.946 39 Q CA 0.954 56.781 55.803 0.040 0.000 0.868 39 Q CB 0.377 29.138 28.738 0.040 0.000 0.967 39 Q HN 0.913 nan 8.270 nan 0.000 0.516 43 G N 0.601 109.420 108.800 0.031 0.000 2.828 43 G HA2 0.072 4.030 3.960 -0.002 0.000 0.463 43 G HA3 0.072 4.030 3.960 -0.002 0.000 0.463 43 G C 0.490 175.410 174.900 0.033 0.000 1.394 43 G CA 0.149 45.268 45.100 0.032 0.000 0.862 43 G HN 1.338 nan 8.290 nan 0.000 0.540 44 N N -1.577 117.143 118.700 0.034 0.000 2.708 44 N HA 0.288 5.027 4.740 -0.002 0.000 0.249 44 N C 2.486 178.029 175.510 0.055 0.000 1.097 44 N CA 1.533 54.608 53.050 0.042 0.000 0.710 44 N CB -1.414 37.098 38.487 0.042 0.000 1.032 44 N HN 3.007 nan 8.380 nan 0.000 0.551 45 G N -1.998 106.820 108.800 0.031 0.000 2.305 45 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.287 45 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.287 45 G C 0.047 174.942 174.900 -0.009 0.000 1.036 45 G CA 0.993 46.089 45.100 -0.006 0.000 0.887 45 G HN 1.243 nan 8.290 nan 0.000 0.505 46 R N -1.337 119.175 120.500 0.019 0.000 2.854 46 R HA 0.831 5.170 4.340 -0.002 0.000 0.271 46 R C -0.219 176.093 176.300 0.019 0.000 0.994 46 R CA -0.906 55.210 56.100 0.027 0.000 0.945 46 R CB 1.589 31.921 30.300 0.052 0.000 1.194 46 R HN 0.514 nan 8.270 nan 0.000 0.476 47 L N -2.269 118.966 121.223 0.020 0.000 2.469 47 L HA 0.613 4.952 4.340 -0.002 0.000 0.256 47 L C -1.289 175.597 176.870 0.026 0.000 1.006 47 L CA -0.972 53.883 54.840 0.024 0.000 0.832 47 L CB 1.715 43.788 42.059 0.024 0.000 1.421 47 L HN 0.292 nan 8.230 nan 0.000 0.410 48 D N 1.573 121.990 120.400 0.028 0.000 2.232 48 D HA 0.694 5.332 4.640 -0.002 0.000 0.242 48 D C -0.606 175.713 176.300 0.032 0.000 1.093 48 D CA 0.273 54.290 54.000 0.028 0.000 0.845 48 D CB 1.990 42.809 40.800 0.031 0.000 1.124 48 D HN 0.985 nan 8.370 nan 0.000 0.467 49 A N 2.704 125.537 122.820 0.022 0.000 2.355 49 A HA 0.375 4.694 4.320 -0.002 0.000 0.317 49 A C -1.273 176.309 177.584 -0.003 0.000 1.094 49 A CA -0.782 51.265 52.037 0.016 0.000 0.764 49 A CB 0.933 19.934 19.000 0.002 0.000 1.230 49 A HN 0.524 nan 8.150 nan 0.000 0.448 50 Y N 2.334 122.561 120.300 -0.122 0.000 2.404 50 Y HA 0.455 5.005 4.550 -0.001 0.000 0.344 50 Y C -0.139 175.554 175.900 -0.345 0.000 0.995 50 Y CA -0.667 57.311 58.100 -0.204 0.000 1.201 50 Y CB 0.278 38.604 38.460 -0.224 0.000 1.151 50 Y HN 0.700 nan 8.280 nan 0.000 0.517 51 C N 6.875 125.606 119.300 -0.947 0.000 2.370 51 C HA 0.228 4.686 4.460 -0.002 0.000 0.354 51 C C 1.105 175.527 174.990 -0.947 0.000 1.218 51 C CA -0.678 57.923 59.018 -0.694 0.000 2.154 51 C CB 0.012 27.563 27.740 -0.315 0.000 2.391 51 C HN 0.951 nan 8.230 nan 0.000 0.540 52 F N 1.096 120.904 119.950 -0.236 0.000 2.802 52 F HA -0.006 4.515 4.527 -0.009 0.000 0.300 52 F C 1.988 177.751 175.800 -0.062 0.000 1.168 52 F CA 0.585 58.529 58.000 -0.093 0.000 1.433 52 F CB -0.309 38.745 39.000 0.092 0.000 1.115 52 F HN 0.654 nan 8.300 nan 0.000 0.582 53 D N -0.944 119.441 120.400 -0.025 0.000 2.328 53 D HA 0.103 4.741 4.640 -0.002 0.000 0.226 53 D C 1.802 178.068 176.300 -0.058 0.000 1.066 53 D CA 0.798 54.789 54.000 -0.015 0.000 0.861 53 D CB -0.185 40.600 40.800 -0.025 0.000 0.912 53 D HN 0.294 nan 8.370 nan 0.000 0.521 54 G N 0.205 108.901 108.800 -0.174 0.000 2.141 54 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.242 54 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.242 54 G C -0.022 174.812 174.900 -0.111 0.000 0.982 54 G CA 0.205 45.261 45.100 -0.073 0.000 0.662 54 G HN 0.611 nan 8.290 nan 0.000 0.527 55 Q N 0.698 120.342 119.800 -0.260 0.000 2.322 55 Q HA 0.642 4.981 4.340 -0.002 0.000 0.265 55 Q C 0.049 175.932 176.000 -0.194 0.000 0.985 55 Q CA -0.663 55.051 55.803 -0.148 0.000 0.849 55 Q CB 0.742 29.416 28.738 -0.106 0.000 1.274 55 Q HN 0.325 nan 8.270 nan 0.000 0.449 56 K N 3.416 123.783 120.400 -0.054 0.000 2.322 56 K HA 0.400 4.718 4.320 -0.002 0.000 0.283 56 K C -0.466 176.115 176.600 -0.031 0.000 1.042 56 K CA -0.116 56.161 56.287 -0.017 0.000 0.958 56 K CB 0.875 33.407 32.500 0.053 0.000 0.984 56 K HN 0.497 nan 8.250 nan 0.000 0.473 57 R N 2.391 122.870 120.500 -0.034 0.000 2.628 57 R HA 0.320 4.658 4.340 -0.002 0.000 0.288 57 R C -0.942 175.358 176.300 -0.000 0.000 0.980 57 R CA -0.864 55.224 56.100 -0.021 0.000 0.891 57 R CB 1.550 31.828 30.300 -0.036 0.000 1.188 57 R HN 0.427 nan 8.270 nan 0.000 0.450 58 L N 3.677 124.906 121.223 0.011 0.000 2.283 58 L HA 0.348 4.687 4.340 -0.002 0.000 0.287 58 L C -0.946 175.942 176.870 0.030 0.000 1.073 58 L CA -0.379 54.475 54.840 0.022 0.000 0.822 58 L CB 0.549 42.623 42.059 0.025 0.000 1.186 58 L HN 0.728 nan 8.230 nan 0.000 0.436 59 C N 3.129 122.449 119.300 0.034 0.000 2.351 59 C HA 0.323 4.781 4.460 -0.002 0.000 0.326 59 C C 0.128 175.158 174.990 0.066 0.000 1.272 59 C CA -0.863 58.181 59.018 0.044 0.000 1.650 59 C CB 0.783 28.536 27.740 0.022 0.000 2.257 59 C HN 0.691 nan 8.230 nan 0.000 0.505 60 H N 2.484 121.553 119.070 -0.002 0.000 2.803 60 H HA 0.483 5.038 4.556 -0.002 0.000 0.330 60 H C -0.466 174.860 175.328 -0.004 0.000 1.057 60 H CA 0.122 56.169 56.048 -0.002 0.000 1.458 60 H CB 0.302 30.061 29.762 -0.005 0.000 1.470 60 H HN 0.582 nan 8.280 nan 0.000 0.560 61 I N 5.975 126.199 120.570 -0.577 0.000 2.336 61 I HA 0.306 4.475 4.170 -0.002 0.000 0.292 61 I C 0.346 176.038 176.117 -0.708 0.000 0.991 61 I CA -0.720 60.297 61.300 -0.472 0.000 1.227 61 I CB 1.215 39.078 38.000 -0.227 0.000 1.366 61 I HN 0.516 nan 8.210 nan 0.000 0.466 62 R N 3.569 123.834 120.500 -0.393 0.000 2.490 62 R HA 0.216 4.554 4.340 -0.002 0.000 0.280 62 R C 1.403 177.628 176.300 -0.125 0.000 1.077 62 R CA -0.003 55.981 56.100 -0.193 0.000 1.065 62 R CB 0.717 30.984 30.300 -0.054 0.000 1.003 62 R HN 0.903 nan 8.270 nan 0.000 0.470 63 G N 2.803 111.570 108.800 -0.054 0.000 2.469 63 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.219 63 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.219 63 G C 0.668 175.528 174.900 -0.066 0.000 1.150 63 G CA 0.534 45.604 45.100 -0.050 0.000 0.763 63 G HN 0.517 nan 8.290 nan 0.000 0.561 67 K N 1.775 122.065 120.400 -0.183 0.000 2.097 67 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 67 K C 1.851 178.317 176.600 -0.223 0.000 1.050 67 K CA 1.961 58.133 56.287 -0.191 0.000 0.938 67 K CB -0.126 32.299 32.500 -0.124 0.000 0.718 67 K HN 0.408 nan 8.250 nan 0.000 0.442 68 K N 0.064 120.350 120.400 -0.189 0.000 2.284 68 K HA 0.065 4.383 4.320 -0.002 0.000 0.198 68 K C 0.779 177.256 176.600 -0.205 0.000 1.048 68 K CA 0.494 56.680 56.287 -0.169 0.000 0.987 68 K CB 0.208 32.642 32.500 -0.110 0.000 0.800 68 K HN 0.221 nan 8.250 nan 0.000 0.486 69 V N -2.504 117.266 119.914 -0.240 0.000 3.078 69 V HA 0.546 4.665 4.120 -0.002 0.000 0.311 69 V C -1.549 174.378 176.094 -0.278 0.000 1.138 69 V CA -1.524 60.657 62.300 -0.198 0.000 1.007 69 V CB 1.026 32.804 31.823 -0.074 0.000 1.045 69 V HN 0.221 nan 8.190 nan 0.000 0.432 70 W N 1.363 122.656 121.300 -0.011 0.000 2.315 70 W HA 0.696 5.356 4.660 0.001 0.000 0.316 70 W C -0.351 176.165 176.519 -0.006 0.000 1.211 70 W CA -0.450 56.890 57.345 -0.008 0.000 1.201 70 W CB 1.687 31.145 29.460 -0.003 0.000 1.184 70 W HN 0.532 nan 8.180 nan 0.000 0.544 71 V N 5.257 125.321 119.914 0.251 0.000 2.409 71 V HA 0.412 4.531 4.120 -0.002 0.000 0.291 71 V C -0.222 175.965 176.094 0.156 0.000 1.020 71 V CA -0.957 61.433 62.300 0.151 0.000 0.848 71 V CB 0.968 32.834 31.823 0.073 0.000 0.990 71 V HN 0.544 nan 8.190 nan 0.000 0.430 72 N N 3.863 122.634 118.700 0.119 0.000 2.455 72 N HA 0.539 5.277 4.740 -0.002 0.000 0.278 72 N C -3.025 172.524 175.510 0.064 0.000 1.291 72 N CA -1.570 51.529 53.050 0.083 0.000 0.780 72 N CB 2.790 41.312 38.487 0.057 0.000 1.520 72 N HN 0.240 nan 8.380 nan 0.000 0.486 73 P HA 0.057 nan 4.420 nan 0.000 0.264 73 P C 0.827 178.156 177.300 0.047 0.000 1.183 73 P CA 1.004 64.129 63.100 0.043 0.000 0.763 73 P CB 0.271 31.987 31.700 0.027 0.000 0.807 74 G N 1.879 110.715 108.800 0.059 0.000 2.268 74 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.240 74 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.240 74 G C 0.047 175.002 174.900 0.092 0.000 1.010 74 G CA -0.172 44.970 45.100 0.070 0.000 0.618 74 G HN 0.518 nan 8.290 nan 0.000 0.516 75 D N 1.303 121.760 120.400 0.094 0.000 2.423 75 D HA 0.369 5.008 4.640 -0.002 0.000 0.238 75 D C 1.003 177.396 176.300 0.155 0.000 1.142 75 D CA 0.144 54.213 54.000 0.115 0.000 0.884 75 D CB 0.608 41.473 40.800 0.109 0.000 1.199 75 D HN 0.185 nan 8.370 nan 0.000 0.438 76 I N 2.176 122.860 120.570 0.190 0.000 2.365 76 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 76 I C 0.487 176.833 176.117 0.382 0.000 1.004 76 I CA -0.711 60.750 61.300 0.268 0.000 1.311 76 I CB 0.715 38.828 38.000 0.189 0.000 1.401 76 I HN 0.072 nan 8.210 nan 0.000 0.491 77 V N 4.686 124.831 119.914 0.385 0.000 3.040 77 V HA 0.637 4.756 4.120 -0.002 0.000 0.312 77 V C -0.884 175.454 176.094 0.406 0.000 1.115 77 V CA -1.069 61.411 62.300 0.301 0.000 0.998 77 V CB 2.444 34.353 31.823 0.144 0.000 1.042 77 V HN 0.477 nan 8.190 nan 0.000 0.433 78 L N 3.135 124.508 121.223 0.251 0.000 2.282 78 L HA 0.757 5.096 4.340 -0.002 0.000 0.288 78 L C -0.416 176.495 176.870 0.069 0.000 1.033 78 L CA -0.046 54.921 54.840 0.212 0.000 0.807 78 L CB 1.425 43.556 42.059 0.119 0.000 1.209 78 L HN 0.669 nan 8.230 nan 0.000 0.423 79 V N 4.010 123.949 119.914 0.041 0.000 2.417 79 V HA 0.441 4.560 4.120 -0.002 0.000 0.291 79 V C 0.164 176.244 176.094 -0.023 0.000 1.024 79 V CA -0.580 61.723 62.300 0.006 0.000 0.861 79 V CB 1.512 33.335 31.823 0.001 0.000 0.985 79 V HN 0.832 nan 8.190 nan 0.000 0.436 80 S N 5.693 121.380 115.700 -0.022 0.000 2.465 80 S HA 0.571 5.040 4.470 -0.002 0.000 0.279 80 S C -0.177 174.399 174.600 -0.040 0.000 1.201 80 S CA -0.600 57.580 58.200 -0.034 0.000 1.053 80 S CB 0.068 63.251 63.200 -0.028 0.000 0.953 80 S HN 0.530 nan 8.310 nan 0.000 0.488 81 L N 4.747 125.937 121.223 -0.056 0.000 2.472 81 L HA 0.427 4.766 4.340 -0.002 0.000 0.260 81 L C 0.787 177.606 176.870 -0.085 0.000 1.209 81 L CA -0.292 54.509 54.840 -0.064 0.000 0.817 81 L CB 0.325 42.343 42.059 -0.070 0.000 1.106 81 L HN 0.557 nan 8.230 nan 0.000 0.479 82 R N 0.847 121.292 120.500 -0.092 0.000 2.360 82 R HA 0.145 4.483 4.340 -0.002 0.000 0.318 82 R C 0.013 176.194 176.300 -0.198 0.000 0.950 82 R CA -0.735 55.280 56.100 -0.142 0.000 0.837 82 R CB 1.565 31.814 30.300 -0.085 0.000 1.165 82 R HN 0.555 nan 8.270 nan 0.000 0.458 83 D N 2.013 122.197 120.400 -0.361 0.000 2.158 83 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 83 D C 0.976 177.114 176.300 -0.269 0.000 0.995 83 D CA 1.849 55.607 54.000 -0.403 0.000 0.846 83 D CB 0.182 40.624 40.800 -0.597 0.000 0.941 83 D HN 0.431 nan 8.370 nan 0.000 0.456 84 F N 0.079 120.025 119.950 -0.008 0.000 2.746 84 F HA 0.167 4.693 4.527 -0.002 0.000 0.297 84 F C 0.766 176.562 175.800 -0.007 0.000 1.113 84 F CA -0.056 57.940 58.000 -0.007 0.000 1.367 84 F CB -0.210 38.786 39.000 -0.007 0.000 1.111 84 F HN -0.098 nan 8.300 nan 0.000 0.590 85 Q N -0.046 119.815 119.800 0.100 0.000 2.771 85 Q HA 0.250 4.588 4.340 -0.002 0.000 0.247 85 Q C -0.567 175.444 176.000 0.017 0.000 0.986 85 Q CA -0.188 55.653 55.803 0.063 0.000 0.713 85 Q CB 1.116 29.892 28.738 0.064 0.000 1.241 85 Q HN 0.024 nan 8.270 nan 0.000 0.488 86 D N 1.608 122.016 120.400 0.014 0.000 2.263 86 D HA -0.156 4.482 4.640 -0.002 0.000 0.208 86 D C 1.592 177.887 176.300 -0.008 0.000 0.971 86 D CA 1.723 55.719 54.000 -0.006 0.000 0.867 86 D CB 0.405 41.203 40.800 -0.003 0.000 0.929 86 D HN 0.576 nan 8.370 nan 0.000 0.492 87 S N -1.592 114.110 115.700 0.004 0.000 2.607 87 S HA 0.067 4.535 4.470 -0.002 0.000 0.224 87 S C 0.690 175.292 174.600 0.003 0.000 0.969 87 S CA -0.080 58.121 58.200 0.003 0.000 0.927 87 S CB 0.102 63.309 63.200 0.012 0.000 0.772 87 S HN 0.046 nan 8.310 nan 0.000 0.533 88 K N -0.448 119.953 120.400 0.002 0.000 2.400 88 K HA 0.776 5.094 4.320 -0.002 0.000 0.246 88 K C -0.175 176.424 176.600 -0.003 0.000 0.995 88 K CA -0.680 55.611 56.287 0.007 0.000 0.840 88 K CB 2.128 34.638 32.500 0.016 0.000 1.293 88 K HN 0.224 nan 8.250 nan 0.000 0.445 89 G N 0.157 108.963 108.800 0.009 0.000 2.548 89 G HA2 0.318 4.276 3.960 -0.002 0.000 0.301 89 G HA3 0.318 4.276 3.960 -0.002 0.000 0.301 89 G C -1.931 172.989 174.900 0.033 0.000 1.349 89 G CA -0.554 44.548 45.100 0.004 0.000 0.792 89 G HN 0.491 nan 8.290 nan 0.000 0.481 90 D N 0.409 120.825 120.400 0.028 0.000 2.787 90 D HA 0.324 4.963 4.640 -0.002 0.000 0.246 90 D C -0.373 175.939 176.300 0.019 0.000 1.150 90 D CA -0.381 53.652 54.000 0.055 0.000 0.864 90 D CB 2.456 43.293 40.800 0.063 0.000 1.481 90 D HN 0.107 nan 8.370 nan 0.000 0.509 91 I N 3.011 123.582 120.570 0.002 0.000 2.452 91 I HA 0.037 4.206 4.170 -0.002 0.000 0.287 91 I C 1.430 177.529 176.117 -0.030 0.000 1.079 91 I CA -0.189 61.100 61.300 -0.017 0.000 1.387 91 I CB 0.742 38.720 38.000 -0.036 0.000 1.404 91 I HN 0.387 nan 8.210 nan 0.000 0.522 92 I N 6.818 127.368 120.570 -0.033 0.000 3.265 92 I HA 0.131 4.300 4.170 -0.002 0.000 0.282 92 I C 0.419 176.484 176.117 -0.086 0.000 1.207 92 I CA 0.755 62.026 61.300 -0.047 0.000 1.449 92 I CB -0.300 37.677 38.000 -0.038 0.000 1.121 92 I HN 0.527 nan 8.210 nan 0.000 0.442 93 L N -2.225 118.928 121.223 -0.116 0.000 2.921 93 L HA 0.466 4.804 4.340 -0.002 0.000 0.261 93 L C -0.814 175.925 176.870 -0.218 0.000 0.984 93 L CA -0.888 53.837 54.840 -0.191 0.000 0.951 93 L CB 1.588 43.480 42.059 -0.279 0.000 1.495 93 L HN -0.125 nan 8.230 nan 0.000 0.414 94 K N 1.142 121.418 120.400 -0.207 0.000 2.244 94 K HA 0.545 4.864 4.320 -0.002 0.000 0.260 94 K C -1.617 174.867 176.600 -0.193 0.000 0.951 94 K CA -0.565 55.651 56.287 -0.118 0.000 0.826 94 K CB 1.054 33.539 32.500 -0.026 0.000 1.108 94 K HN 0.693 nan 8.250 nan 0.000 0.433 95 Y N 1.583 121.900 120.300 0.028 0.000 2.309 95 Y HA 0.050 4.598 4.550 -0.003 0.000 0.327 95 Y C 1.169 177.073 175.900 0.006 0.000 1.172 95 Y CA -0.052 58.051 58.100 0.005 0.000 1.280 95 Y CB 1.257 39.714 38.460 -0.005 0.000 1.234 95 Y HN 0.642 nan 8.280 nan 0.000 0.512 96 T N 0.411 115.052 114.554 0.146 0.000 2.813 96 T HA 0.110 4.459 4.350 -0.002 0.000 0.297 96 T C -1.909 172.844 174.700 0.088 0.000 1.036 96 T CA -1.520 60.634 62.100 0.090 0.000 1.044 96 T CB 1.023 69.925 68.868 0.056 0.000 0.993 96 T HN 0.366 nan 8.240 nan 0.000 0.535 97 P HA -0.099 nan 4.420 nan 0.000 0.215 97 P C 1.174 178.485 177.300 0.018 0.000 1.157 97 P CA 1.092 64.214 63.100 0.037 0.000 0.874 97 P CB -0.019 31.699 31.700 0.030 0.000 0.790 98 D N -0.606 119.805 120.400 0.018 0.000 2.123 98 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 98 D C 1.908 178.204 176.300 -0.006 0.000 0.992 98 D CA 1.155 55.157 54.000 0.004 0.000 0.833 98 D CB -0.502 40.303 40.800 0.008 0.000 0.954 98 D HN 0.336 nan 8.370 nan 0.000 0.455 99 E N 0.521 120.732 120.200 0.018 0.000 2.077 99 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 99 E C 2.125 178.669 176.600 -0.093 0.000 0.989 99 E CA 0.943 57.349 56.400 0.009 0.000 0.800 99 E CB -0.055 29.734 29.700 0.148 0.000 0.746 99 E HN 0.189 nan 8.360 nan 0.000 0.452 100 A N 1.582 124.361 122.820 -0.068 0.000 1.908 100 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 100 A C 2.068 179.553 177.584 -0.166 0.000 1.181 100 A CA 1.511 53.447 52.037 -0.168 0.000 0.627 100 A CB -0.448 18.515 19.000 -0.061 0.000 0.818 100 A HN 0.095 nan 8.150 nan 0.000 0.445 101 R N -0.518 119.926 120.500 -0.095 0.000 2.096 101 R HA -0.040 4.298 4.340 -0.002 0.000 0.235 101 R C 2.448 178.691 176.300 -0.095 0.000 1.127 101 R CA 1.093 57.142 56.100 -0.085 0.000 0.968 101 R CB -0.470 29.801 30.300 -0.048 0.000 0.861 101 R HN 0.521 nan 8.270 nan 0.000 0.440 102 A N 1.457 124.221 122.820 -0.093 0.000 1.877 102 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 102 A C 2.180 179.696 177.584 -0.113 0.000 1.186 102 A CA 1.130 53.120 52.037 -0.079 0.000 0.620 102 A CB -0.585 18.377 19.000 -0.064 0.000 0.822 102 A HN 0.172 nan 8.150 nan 0.000 0.443 103 L N -0.461 120.628 121.223 -0.224 0.000 2.013 103 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 103 L C 2.705 179.430 176.870 -0.243 0.000 1.073 103 L CA 2.195 56.850 54.840 -0.308 0.000 0.753 103 L CB -0.464 41.229 42.059 -0.611 0.000 0.890 103 L HN 0.518 nan 8.230 nan 0.000 0.432 104 K N -0.399 119.866 120.400 -0.224 0.000 2.057 104 K HA -0.199 4.119 4.320 -0.002 0.000 0.206 104 K C 2.388 178.920 176.600 -0.114 0.000 1.050 104 K CA 1.676 57.854 56.287 -0.182 0.000 0.935 104 K CB -0.090 32.318 32.500 -0.154 0.000 0.715 104 K HN 0.122 nan 8.250 nan 0.000 0.439 105 S N 0.649 116.298 115.700 -0.085 0.000 2.382 105 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 105 S C 1.433 176.011 174.600 -0.037 0.000 1.027 105 S CA 1.308 59.477 58.200 -0.051 0.000 0.991 105 S CB -0.065 63.114 63.200 -0.035 0.000 0.823 105 S HN 0.338 nan 8.310 nan 0.000 0.469 106 K N 0.049 120.432 120.400 -0.028 0.000 2.487 106 K HA 0.221 4.540 4.320 -0.002 0.000 0.192 106 K C 1.213 177.800 176.600 -0.022 0.000 1.027 106 K CA 0.463 56.752 56.287 0.003 0.000 1.054 106 K CB -0.133 32.421 32.500 0.090 0.000 0.824 106 K HN 0.488 nan 8.250 nan 0.000 0.510 107 G N 1.410 110.175 108.800 -0.059 0.000 2.143 107 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 107 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 107 G C 0.685 175.537 174.900 -0.079 0.000 0.981 107 G CA 0.292 45.352 45.100 -0.067 0.000 0.665 107 G HN 0.279 nan 8.290 nan 0.000 0.528 108 E N -0.400 119.733 120.200 -0.112 0.000 2.158 108 E HA 0.121 4.469 4.350 -0.002 0.000 0.191 108 E C 1.740 178.158 176.600 -0.303 0.000 0.982 108 E CA 1.388 57.708 56.400 -0.134 0.000 0.823 108 E CB 0.107 29.691 29.700 -0.192 0.000 0.766 108 E HN 0.949 nan 8.360 nan 0.000 0.468 109 I N -2.604 117.714 120.570 -0.420 0.000 3.042 109 I HA 0.501 4.670 4.170 -0.002 0.000 0.310 109 I C -2.761 173.105 176.117 -0.417 0.000 1.117 109 I CA -3.018 57.925 61.300 -0.594 0.000 1.003 109 I CB 2.104 39.597 38.000 -0.845 0.000 1.228 109 I HN -0.365 nan 8.210 nan 0.000 0.443 110 P HA 0.098 nan 4.420 nan 0.000 0.269 110 P C 0.290 177.501 177.300 -0.149 0.000 1.209 110 P CA -0.130 62.854 63.100 -0.194 0.000 0.776 110 P CB 0.639 32.283 31.700 -0.093 0.000 0.876 111 E N 0.939 121.084 120.200 -0.091 0.000 2.209 111 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 111 E C 1.099 177.670 176.600 -0.049 0.000 0.993 111 E CA 1.772 58.131 56.400 -0.069 0.000 0.819 111 E CB -0.141 29.531 29.700 -0.047 0.000 0.745 111 E HN 0.566 nan 8.360 nan 0.000 0.477 112 T N -1.864 112.672 114.554 -0.031 0.000 3.129 112 T HA 0.052 4.400 4.350 -0.002 0.000 0.251 112 T C 0.809 175.512 174.700 0.006 0.000 1.117 112 T CA -0.107 61.988 62.100 -0.008 0.000 1.034 112 T CB -0.084 68.788 68.868 0.006 0.000 0.968 112 T HN -0.186 nan 8.240 nan 0.000 0.526 113 T N 3.074 117.622 114.554 -0.010 0.000 2.902 113 T HA 0.153 4.502 4.350 -0.002 0.000 0.301 113 T C 0.050 174.765 174.700 0.025 0.000 1.012 113 T CA -0.197 61.922 62.100 0.033 0.000 1.151 113 T CB 0.759 69.609 68.868 -0.029 0.000 0.946 113 T HN 0.351 nan 8.240 nan 0.000 0.542 114 K N 4.419 124.850 120.400 0.052 0.000 2.316 114 K HA 0.219 4.538 4.320 -0.002 0.000 0.289 114 K C -0.017 176.606 176.600 0.038 0.000 1.070 114 K CA -0.527 55.780 56.287 0.034 0.000 0.928 114 K CB 0.130 32.651 32.500 0.035 0.000 1.039 114 K HN 0.346 nan 8.250 nan 0.000 0.480 115 I N 0.000 120.581 120.570 0.018 0.000 2.984 115 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 115 I CA 0.000 61.312 61.300 0.020 0.000 1.566 115 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 115 I HN 0.000 nan 8.210 nan 0.000 0.494