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 3oe3_1_A DATA FIRST_RESID 27 DATA SEQUENCE QEISKSIYTc NDNQVXEVIY VNTEAGNAYA IISQVNEXIP XRLXKXXXGA DATA SEQUENCE NYEAIDKNYT YKLYTKGKTA ELVEGDDKPV LSNcSLA 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.019 176.000 0.031 0.000 1.003 27 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 27 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 28 E N 1.072 121.295 120.200 0.038 0.000 2.474 28 E HA 0.317 4.667 4.350 -0.000 0.000 0.195 28 E C 0.367 177.009 176.600 0.069 0.000 1.039 28 E CA 0.113 56.546 56.400 0.055 0.000 0.881 28 E CB 1.184 30.921 29.700 0.061 0.000 0.970 28 E HN 0.383 nan 8.360 nan 0.000 0.486 29 I N 0.841 121.444 120.570 0.055 0.000 2.608 29 I HA 0.302 4.471 4.170 -0.000 0.000 0.295 29 I C -1.033 175.119 176.117 0.058 0.000 1.049 29 I CA -0.531 60.805 61.300 0.060 0.000 1.063 29 I CB 1.542 39.562 38.000 0.032 0.000 1.248 29 I HN -0.070 nan 8.210 nan 0.000 0.424 30 S N 5.557 121.305 115.700 0.081 0.000 2.607 30 S HA 0.566 5.035 4.470 -0.000 0.000 0.273 30 S C -1.207 173.443 174.600 0.083 0.000 1.148 30 S CA -0.952 57.295 58.200 0.079 0.000 0.833 30 S CB 1.965 65.222 63.200 0.096 0.000 1.130 30 S HN 0.693 nan 8.310 nan 0.000 0.470 31 K N 0.662 121.097 120.400 0.058 0.000 2.345 31 K HA 0.692 5.012 4.320 -0.000 0.000 0.255 31 K C -1.247 175.382 176.600 0.047 0.000 0.934 31 K CA -0.365 55.941 56.287 0.031 0.000 0.801 31 K CB 1.798 34.295 32.500 -0.004 0.000 1.137 31 K HN 0.677 nan 8.250 nan 0.000 0.424 32 S N 3.557 119.292 115.700 0.058 0.000 2.536 32 S HA 0.587 5.056 4.470 -0.000 0.000 0.298 32 S C -0.717 173.864 174.600 -0.031 0.000 1.083 32 S CA -0.734 57.474 58.200 0.012 0.000 0.995 32 S CB 0.918 64.204 63.200 0.142 0.000 1.058 32 S HN 0.522 nan 8.310 nan 0.000 0.488 33 I N 2.484 122.970 120.570 -0.140 0.000 2.509 33 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 33 I C -1.436 174.582 176.117 -0.164 0.000 1.020 33 I CA -0.642 60.622 61.300 -0.059 0.000 1.088 33 I CB 1.494 39.471 38.000 -0.038 0.000 1.267 33 I HN 0.589 nan 8.210 nan 0.000 0.430 34 Y N 2.291 122.595 120.300 0.008 0.000 2.499 34 Y HA 0.497 5.047 4.550 -0.001 0.000 0.347 34 Y C 0.378 176.283 175.900 0.009 0.000 0.987 34 Y CA -0.939 57.172 58.100 0.017 0.000 1.044 34 Y CB 2.353 40.828 38.460 0.025 0.000 1.245 34 Y HN 0.479 nan 8.280 nan 0.000 0.461 35 T N -0.951 113.702 114.554 0.165 0.000 2.829 35 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 35 T C -0.381 174.382 174.700 0.105 0.000 0.990 35 T CA -0.554 61.607 62.100 0.102 0.000 1.028 35 T CB 0.608 69.513 68.868 0.062 0.000 0.951 35 T HN 0.658 nan 8.240 nan 0.000 0.460 36 c N 2.241 120.883 118.600 0.071 0.000 2.973 36 c HA 0.609 5.178 4.570 -0.000 0.000 0.329 36 c C 0.529 174.643 174.090 0.039 0.000 1.327 36 c CA -1.064 55.297 56.329 0.054 0.000 1.632 36 c CB 1.438 43.970 42.510 0.037 0.000 2.098 36 c HN 0.959 nan 8.230 nan 0.000 0.469 37 N N 1.214 119.934 118.700 0.032 0.000 2.344 37 N HA 0.132 4.872 4.740 -0.000 0.000 0.236 37 N C -0.045 175.479 175.510 0.023 0.000 1.279 37 N CA 1.128 54.194 53.050 0.026 0.000 0.882 37 N CB -0.094 38.407 38.487 0.024 0.000 1.110 37 N HN 0.721 nan 8.380 nan 0.000 0.436 38 D N 0.312 120.724 120.400 0.020 0.000 2.907 38 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 38 D C -0.951 175.359 176.300 0.018 0.000 1.141 38 D CA 0.515 54.526 54.000 0.018 0.000 0.779 38 D CB -1.564 39.247 40.800 0.018 0.000 1.095 38 D HN 0.662 nan 8.370 nan 0.000 0.430 39 N N -0.324 118.387 118.700 0.019 0.000 2.746 39 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 39 N C -0.416 175.104 175.510 0.018 0.000 1.055 39 N CA 1.091 54.152 53.050 0.018 0.000 0.699 39 N CB -0.892 37.604 38.487 0.014 0.000 0.919 39 N HN 0.612 nan 8.380 nan 0.000 0.548 40 Q N -0.781 119.032 119.800 0.022 0.000 2.458 40 Q HA 0.791 5.131 4.340 -0.000 0.000 0.282 40 Q C -0.188 175.829 176.000 0.028 0.000 1.106 40 Q CA -0.869 54.946 55.803 0.020 0.000 0.814 40 Q CB 2.501 31.249 28.738 0.017 0.000 1.425 40 Q HN 0.055 nan 8.270 nan 0.000 0.437 44 V N 2.716 122.590 119.914 -0.067 0.000 2.638 44 V HA 0.414 4.533 4.120 -0.000 0.000 0.306 44 V C -0.625 175.237 176.094 -0.386 0.000 1.052 44 V CA -0.888 61.222 62.300 -0.316 0.000 0.885 44 V CB 1.693 33.201 31.823 -0.526 0.000 0.999 44 V HN 0.525 nan 8.190 nan 0.000 0.424 45 I N 4.469 124.813 120.570 -0.376 0.000 2.315 45 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 45 I C -0.563 175.345 176.117 -0.348 0.000 1.006 45 I CA -0.542 60.602 61.300 -0.260 0.000 1.265 45 I CB 0.779 38.691 38.000 -0.146 0.000 1.387 45 I HN 0.516 nan 8.210 nan 0.000 0.475 46 Y N 4.894 125.173 120.300 -0.035 0.000 2.361 46 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 46 Y C 0.286 176.205 175.900 0.032 0.000 1.101 46 Y CA -0.735 57.350 58.100 -0.025 0.000 1.137 46 Y CB 1.851 40.309 38.460 -0.003 0.000 1.207 46 Y HN 0.211 nan 8.280 nan 0.000 0.463 47 V N 3.030 123.099 119.914 0.258 0.000 2.540 47 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 47 V C -0.986 175.262 176.094 0.256 0.000 1.035 47 V CA -0.983 61.456 62.300 0.231 0.000 0.873 47 V CB 1.853 33.822 31.823 0.244 0.000 0.992 47 V HN 0.754 nan 8.190 nan 0.000 0.428 48 N N 2.248 121.056 118.700 0.179 0.000 2.540 48 N HA 0.457 5.197 4.740 -0.000 0.000 0.275 48 N C -0.299 175.278 175.510 0.112 0.000 1.053 48 N CA -0.298 52.832 53.050 0.133 0.000 0.876 48 N CB 1.684 40.223 38.487 0.088 0.000 1.284 48 N HN 0.847 nan 8.380 nan 0.000 0.518 49 T N -0.019 114.609 114.554 0.123 0.000 2.882 49 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 49 T C 0.964 175.702 174.700 0.062 0.000 1.014 49 T CA -0.313 61.849 62.100 0.103 0.000 1.049 49 T CB 0.990 69.939 68.868 0.134 0.000 1.001 49 T HN 0.482 nan 8.240 nan 0.000 0.525 50 E N 0.786 121.016 120.200 0.050 0.000 2.333 50 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 50 E C 1.941 178.558 176.600 0.029 0.000 1.007 50 E CA 0.822 57.242 56.400 0.034 0.000 0.845 50 E CB -0.204 29.513 29.700 0.028 0.000 0.766 50 E HN 0.800 nan 8.360 nan 0.000 0.507 51 A N -0.049 122.792 122.820 0.035 0.000 2.275 51 A HA 0.332 4.652 4.320 -0.000 0.000 0.212 51 A C 1.559 179.153 177.584 0.017 0.000 1.201 51 A CA 0.650 52.703 52.037 0.027 0.000 0.843 51 A CB 0.126 19.146 19.000 0.034 0.000 0.873 51 A HN 0.287 nan 8.150 nan 0.000 0.492 52 G N -0.567 108.243 108.800 0.016 0.000 2.148 52 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.203 52 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.203 52 G C -0.425 174.455 174.900 -0.033 0.000 0.993 52 G CA -0.098 44.999 45.100 -0.006 0.000 0.661 52 G HN 0.393 nan 8.290 nan 0.000 0.518 53 N N 1.016 119.701 118.700 -0.026 0.000 2.434 53 N HA 0.672 5.412 4.740 -0.000 0.000 0.272 53 N C 0.131 175.523 175.510 -0.196 0.000 1.040 53 N CA 0.675 53.644 53.050 -0.135 0.000 0.956 53 N CB 1.694 40.145 38.487 -0.060 0.000 1.108 53 N HN 0.753 nan 8.380 nan 0.000 0.481 54 A N 2.474 125.091 122.820 -0.339 0.000 2.342 54 A HA 0.750 5.070 4.320 -0.000 0.000 0.323 54 A C -1.347 176.092 177.584 -0.242 0.000 1.125 54 A CA -0.468 51.487 52.037 -0.135 0.000 0.785 54 A CB 0.678 19.681 19.000 0.006 0.000 1.221 54 A HN 0.616 nan 8.150 nan 0.000 0.463 55 Y N -0.086 120.391 120.300 0.295 0.000 2.609 55 Y HA 0.742 5.292 4.550 -0.000 0.000 0.342 55 Y C 0.326 176.273 175.900 0.078 0.000 1.058 55 Y CA -0.406 57.836 58.100 0.236 0.000 1.055 55 Y CB 2.411 40.928 38.460 0.096 0.000 1.292 55 Y HN 0.960 nan 8.280 nan 0.000 0.476 56 A N 1.236 124.063 122.820 0.011 0.000 2.515 56 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 56 A C -1.953 175.487 177.584 -0.240 0.000 1.059 56 A CA -0.608 51.207 52.037 -0.369 0.000 0.698 56 A CB 1.034 19.471 19.000 -0.939 0.000 1.289 56 A HN 0.533 nan 8.150 nan 0.000 0.404 57 I N 2.336 122.730 120.570 -0.293 0.000 2.466 57 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 57 I C -0.038 175.918 176.117 -0.268 0.000 1.026 57 I CA -0.188 60.976 61.300 -0.227 0.000 1.078 57 I CB 1.704 39.602 38.000 -0.171 0.000 1.249 57 I HN 0.704 nan 8.210 nan 0.000 0.429 58 I N 0.867 121.284 120.570 -0.255 0.000 3.133 58 I HA 0.828 4.997 4.170 -0.000 0.000 0.311 58 I C -0.257 175.718 176.117 -0.236 0.000 1.072 58 I CA -0.709 60.435 61.300 -0.260 0.000 1.015 58 I CB 2.181 39.998 38.000 -0.304 0.000 1.233 58 I HN 0.478 nan 8.210 nan 0.000 0.473 59 S N 1.753 117.325 115.700 -0.213 0.000 2.659 59 S HA 0.461 4.930 4.470 -0.000 0.000 0.312 59 S C -0.983 173.505 174.600 -0.186 0.000 1.114 59 S CA -0.503 57.591 58.200 -0.176 0.000 1.063 59 S CB 0.770 63.898 63.200 -0.119 0.000 0.996 59 S HN 0.632 nan 8.310 nan 0.000 0.478 60 Q N 2.785 122.470 119.800 -0.193 0.000 2.305 60 Q HA 0.363 4.703 4.340 -0.000 0.000 0.271 60 Q C 0.003 175.990 176.000 -0.022 0.000 1.046 60 Q CA -0.602 55.109 55.803 -0.154 0.000 0.798 60 Q CB 1.924 30.445 28.738 -0.361 0.000 1.286 60 Q HN 0.865 nan 8.270 nan 0.000 0.435 61 V N 2.199 122.122 119.914 0.016 0.000 5.325 61 V HA -0.342 3.778 4.120 -0.000 0.000 0.291 61 V C 0.247 176.360 176.094 0.033 0.000 0.541 61 V CA 1.110 63.439 62.300 0.048 0.000 0.687 61 V CB -1.955 29.930 31.823 0.103 0.000 0.491 61 V HN 0.990 nan 8.190 nan 0.000 1.145 62 N N -0.808 117.893 118.700 0.002 0.000 2.741 62 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 62 N C 0.205 175.711 175.510 -0.006 0.000 1.115 62 N CA 1.842 54.889 53.050 -0.004 0.000 0.724 62 N CB -0.421 38.070 38.487 0.006 0.000 1.090 62 N HN 0.977 nan 8.380 nan 0.000 0.558 76 A N 0.014 122.845 122.820 0.018 0.000 2.402 76 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 76 A C -1.038 176.505 177.584 -0.068 0.000 1.051 76 A CA -0.517 51.472 52.037 -0.080 0.000 0.716 76 A CB 0.756 19.708 19.000 -0.080 0.000 1.223 76 A HN 0.603 nan 8.150 nan 0.000 0.425 77 N N 1.019 119.598 118.700 -0.202 0.000 2.321 77 N HA 0.657 5.397 4.740 -0.000 0.000 0.299 77 N C -1.621 173.692 175.510 -0.329 0.000 1.048 77 N CA -0.373 52.572 53.050 -0.175 0.000 0.836 77 N CB 1.703 40.092 38.487 -0.162 0.000 1.269 77 N HN 0.638 nan 8.380 nan 0.000 0.486 78 Y N 0.291 120.514 120.300 -0.129 0.000 2.524 78 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 78 Y C -0.055 175.782 175.900 -0.105 0.000 1.012 78 Y CA -0.820 57.234 58.100 -0.076 0.000 1.068 78 Y CB 1.816 40.268 38.460 -0.012 0.000 1.249 78 Y HN 0.327 nan 8.280 nan 0.000 0.468 79 E N 0.791 121.052 120.200 0.102 0.000 2.317 79 E HA 0.647 4.997 4.350 -0.000 0.000 0.270 79 E C -1.154 175.507 176.600 0.101 0.000 0.885 79 E CA -1.312 55.125 56.400 0.061 0.000 0.760 79 E CB 2.141 31.854 29.700 0.021 0.000 1.227 79 E HN 0.737 nan 8.360 nan 0.000 0.434 80 A N 2.596 125.483 122.820 0.111 0.000 2.567 80 A HA 0.006 4.326 4.320 -0.000 0.000 0.240 80 A C 0.902 178.549 177.584 0.106 0.000 1.053 80 A CA 0.310 52.416 52.037 0.115 0.000 0.755 80 A CB -0.176 18.931 19.000 0.179 0.000 0.978 80 A HN 0.744 nan 8.150 nan 0.000 0.507 81 I N 0.797 121.423 120.570 0.093 0.000 2.286 81 I HA -0.099 4.070 4.170 -0.000 0.000 0.245 81 I C 0.832 177.006 176.117 0.094 0.000 1.104 81 I CA 0.778 62.133 61.300 0.093 0.000 1.397 81 I CB -0.111 37.942 38.000 0.089 0.000 1.072 81 I HN 0.631 nan 8.210 nan 0.000 0.417 82 D N 1.838 122.305 120.400 0.112 0.000 2.338 82 D HA -0.018 4.622 4.640 -0.000 0.000 0.255 82 D C 0.935 177.357 176.300 0.203 0.000 1.237 82 D CA 0.139 54.241 54.000 0.170 0.000 0.883 82 D CB 0.859 41.810 40.800 0.251 0.000 1.087 82 D HN -0.068 nan 8.370 nan 0.000 0.485 83 K N 3.030 123.503 120.400 0.121 0.000 2.442 83 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 83 K C 0.874 177.504 176.600 0.050 0.000 1.044 83 K CA 0.267 56.602 56.287 0.081 0.000 0.948 83 K CB 0.095 32.622 32.500 0.046 0.000 0.762 83 K HN 0.425 nan 8.250 nan 0.000 0.472 84 N N 0.040 118.768 118.700 0.047 0.000 2.459 84 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 84 N C -0.026 175.321 175.510 -0.271 0.000 1.046 84 N CA 0.598 53.580 53.050 -0.114 0.000 0.904 84 N CB 0.047 38.432 38.487 -0.169 0.000 0.964 84 N HN 0.204 nan 8.380 nan 0.000 0.444 85 Y N -0.852 119.440 120.300 -0.013 0.000 2.457 85 Y HA 0.262 4.812 4.550 -0.000 0.000 0.333 85 Y C 1.436 177.287 175.900 -0.082 0.000 1.119 85 Y CA -0.639 57.432 58.100 -0.049 0.000 1.143 85 Y CB 1.589 40.093 38.460 0.073 0.000 1.230 85 Y HN -0.112 nan 8.280 nan 0.000 0.469 86 T N -2.759 111.749 114.554 -0.077 0.000 3.145 86 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 86 T C -0.477 174.181 174.700 -0.070 0.000 1.003 86 T CA -0.291 61.763 62.100 -0.077 0.000 0.901 86 T CB -0.707 68.093 68.868 -0.113 0.000 1.112 86 T HN 0.295 nan 8.240 nan 0.000 0.535 87 Y N 2.551 122.907 120.300 0.093 0.000 2.610 87 Y HA 0.410 4.960 4.550 -0.001 0.000 0.332 87 Y C 0.859 176.764 175.900 0.008 0.000 1.201 87 Y CA -0.206 57.923 58.100 0.048 0.000 1.465 87 Y CB 0.454 38.934 38.460 0.033 0.000 1.283 87 Y HN 0.078 nan 8.280 nan 0.000 0.563 88 K N 3.187 123.678 120.400 0.152 0.000 2.482 88 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 88 K C -1.808 174.741 176.600 -0.087 0.000 0.936 88 K CA -1.098 55.168 56.287 -0.034 0.000 0.791 88 K CB 2.342 34.752 32.500 -0.150 0.000 1.213 88 K HN 0.385 nan 8.250 nan 0.000 0.428 89 L N 3.732 124.879 121.223 -0.126 0.000 2.298 89 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 89 L C -1.683 175.133 176.870 -0.090 0.000 1.013 89 L CA -0.282 54.528 54.840 -0.050 0.000 0.824 89 L CB 0.358 42.418 42.059 0.000 0.000 1.221 89 L HN 0.450 nan 8.230 nan 0.000 0.418 90 Y N 2.994 123.348 120.300 0.088 0.000 2.335 90 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 90 Y C 0.723 176.669 175.900 0.076 0.000 0.987 90 Y CA -0.445 57.704 58.100 0.081 0.000 1.140 90 Y CB 1.680 40.168 38.460 0.046 0.000 1.173 90 Y HN 0.668 nan 8.280 nan 0.000 0.486 91 T N 0.863 115.561 114.554 0.240 0.000 2.887 91 T HA 0.598 4.947 4.350 -0.000 0.000 0.288 91 T C -0.994 173.795 174.700 0.148 0.000 1.021 91 T CA -1.136 61.077 62.100 0.189 0.000 1.000 91 T CB 1.984 70.990 68.868 0.230 0.000 1.034 91 T HN 0.615 nan 8.240 nan 0.000 0.467 92 K N 1.840 122.315 120.400 0.124 0.000 2.716 92 K HA 0.486 4.806 4.320 -0.000 0.000 0.249 92 K C 0.856 177.506 176.600 0.083 0.000 1.004 92 K CA 0.121 56.461 56.287 0.087 0.000 0.968 92 K CB 0.506 33.047 32.500 0.069 0.000 1.214 92 K HN 1.212 nan 8.250 nan 0.000 0.476 93 G N 4.253 113.093 108.800 0.066 0.000 2.602 93 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.310 93 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.310 93 G C 0.313 175.265 174.900 0.086 0.000 1.183 93 G CA 0.421 45.554 45.100 0.055 0.000 0.979 93 G HN 0.607 nan 8.290 nan 0.000 0.545 94 K N 1.211 121.663 120.400 0.086 0.000 2.404 94 K HA 0.243 4.562 4.320 -0.000 0.000 0.194 94 K C 0.991 177.711 176.600 0.199 0.000 1.023 94 K CA 0.817 57.167 56.287 0.105 0.000 1.094 94 K CB 0.599 33.128 32.500 0.048 0.000 0.841 94 K HN 0.529 nan 8.250 nan 0.000 0.523 95 T N 0.051 114.721 114.554 0.193 0.000 2.940 95 T HA 0.709 5.058 4.350 -0.000 0.000 0.288 95 T C -1.356 173.449 174.700 0.175 0.000 1.033 95 T CA -0.584 61.633 62.100 0.195 0.000 1.033 95 T CB 1.528 70.464 68.868 0.113 0.000 1.079 95 T HN 0.214 nan 8.240 nan 0.000 0.496 96 A N 2.307 125.177 122.820 0.083 0.000 2.602 96 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 96 A C -1.595 175.979 177.584 -0.016 0.000 1.114 96 A CA -0.748 51.273 52.037 -0.025 0.000 0.683 96 A CB 1.496 20.289 19.000 -0.346 0.000 1.281 96 A HN 0.766 nan 8.150 nan 0.000 0.416 97 E N -0.342 119.875 120.200 0.029 0.000 2.352 97 E HA 0.459 4.808 4.350 -0.000 0.000 0.280 97 E C -2.024 174.637 176.600 0.103 0.000 0.930 97 E CA -0.738 55.698 56.400 0.060 0.000 0.765 97 E CB 2.572 32.324 29.700 0.087 0.000 1.219 97 E HN 0.498 nan 8.360 nan 0.000 0.434 98 L N 3.266 124.531 121.223 0.069 0.000 2.341 98 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 98 L C -0.915 176.044 176.870 0.148 0.000 1.005 98 L CA -0.633 54.259 54.840 0.086 0.000 0.818 98 L CB 1.580 43.642 42.059 0.005 0.000 1.259 98 L HN 0.460 nan 8.230 nan 0.000 0.418 99 V N 1.817 121.852 119.914 0.202 0.000 3.155 99 V HA 0.906 5.026 4.120 -0.000 0.000 0.313 99 V C -0.989 175.222 176.094 0.195 0.000 1.162 99 V CA -0.540 61.878 62.300 0.196 0.000 1.048 99 V CB 1.890 33.848 31.823 0.226 0.000 1.092 99 V HN 0.957 nan 8.190 nan 0.000 0.447 100 E N 0.338 120.604 120.200 0.110 0.000 2.429 100 E HA 0.715 5.065 4.350 -0.000 0.000 0.276 100 E C 0.312 176.903 176.600 -0.015 0.000 0.953 100 E CA -0.411 55.984 56.400 -0.008 0.000 0.787 100 E CB 1.637 31.262 29.700 -0.124 0.000 1.307 100 E HN 1.969 nan 8.360 nan 0.000 0.458 101 G N 2.068 110.834 108.800 -0.056 0.000 2.611 101 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.301 101 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.301 101 G C -0.038 174.866 174.900 0.006 0.000 1.233 101 G CA 0.552 45.632 45.100 -0.033 0.000 0.993 101 G HN 0.755 nan 8.290 nan 0.000 0.553 102 D N 2.393 122.799 120.400 0.010 0.000 2.688 102 D HA 0.354 4.994 4.640 -0.000 0.000 0.228 102 D C 0.598 176.921 176.300 0.039 0.000 1.116 102 D CA 0.625 54.638 54.000 0.023 0.000 1.023 102 D CB -1.042 39.765 40.800 0.012 0.000 1.100 102 D HN 0.371 nan 8.370 nan 0.000 0.487 103 D N 0.998 121.440 120.400 0.070 0.000 2.737 103 D HA -0.237 4.403 4.640 -0.000 0.000 0.233 103 D C -0.283 176.056 176.300 0.064 0.000 1.155 103 D CA 0.752 54.809 54.000 0.096 0.000 0.667 103 D CB -0.646 40.198 40.800 0.073 0.000 1.060 103 D HN 0.551 nan 8.370 nan 0.000 0.427 104 K N 0.616 121.048 120.400 0.053 0.000 2.339 104 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 104 K C -2.350 174.287 176.600 0.062 0.000 1.050 104 K CA -1.383 54.929 56.287 0.043 0.000 0.956 104 K CB 0.754 33.271 32.500 0.028 0.000 0.990 104 K HN -0.056 nan 8.250 nan 0.000 0.475 105 P HA -0.068 nan 4.420 nan 0.000 0.268 105 P C 0.076 177.419 177.300 0.071 0.000 1.204 105 P CA 0.002 63.139 63.100 0.063 0.000 0.768 105 P CB 0.854 32.578 31.700 0.041 0.000 0.842 106 V N 3.313 123.280 119.914 0.089 0.000 2.854 106 V HA 0.173 4.293 4.120 -0.000 0.000 0.236 106 V C 0.681 176.810 176.094 0.059 0.000 1.157 106 V CA 0.790 63.145 62.300 0.092 0.000 1.187 106 V CB -0.202 31.712 31.823 0.152 0.000 0.949 106 V HN 0.331 nan 8.190 nan 0.000 0.488 107 L N 0.371 121.622 121.223 0.047 0.000 2.409 107 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 107 L C -0.785 176.100 176.870 0.024 0.000 0.980 107 L CA 0.109 54.963 54.840 0.023 0.000 0.826 107 L CB 2.157 44.213 42.059 -0.006 0.000 1.268 107 L HN 0.082 nan 8.230 nan 0.000 0.407 108 S N 1.030 116.745 115.700 0.024 0.000 2.600 108 S HA 0.403 4.873 4.470 -0.000 0.000 0.300 108 S C -0.068 174.548 174.600 0.026 0.000 1.087 108 S CA -0.784 57.432 58.200 0.025 0.000 0.965 108 S CB 1.646 64.861 63.200 0.024 0.000 1.089 108 S HN 0.774 nan 8.310 nan 0.000 0.496 109 N N -0.233 118.484 118.700 0.029 0.000 2.725 109 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 109 N C -0.783 174.761 175.510 0.055 0.000 1.031 109 N CA 0.178 53.251 53.050 0.038 0.000 0.720 109 N CB -1.464 37.042 38.487 0.032 0.000 0.930 109 N HN 0.463 nan 8.380 nan 0.000 0.543 110 c N 1.026 119.660 118.600 0.057 0.000 2.527 110 c HA 0.569 5.139 4.570 -0.000 0.000 0.396 110 c C 1.092 175.304 174.090 0.204 0.000 1.289 110 c CA -0.512 55.880 56.329 0.104 0.000 2.047 110 c CB 0.466 42.973 42.510 -0.005 0.000 2.568 110 c HN 0.505 nan 8.230 nan 0.000 0.573 111 S N 3.334 119.186 115.700 0.253 0.000 2.536 111 S HA 0.624 5.094 4.470 -0.000 0.000 0.287 111 S C -0.894 173.806 174.600 0.166 0.000 1.101 111 S CA -0.740 57.593 58.200 0.223 0.000 0.950 111 S CB 0.606 63.871 63.200 0.109 0.000 1.056 111 S HN 0.634 nan 8.310 nan 0.000 0.481 112 L N 2.543 123.774 121.223 0.015 0.000 2.525 112 L HA 0.372 4.711 4.340 -0.000 0.000 0.278 112 L C 0.891 177.680 176.870 -0.134 0.000 1.218 112 L CA 0.151 54.826 54.840 -0.276 0.000 0.878 112 L CB 0.379 42.283 42.059 -0.257 0.000 1.127 112 L HN 1.030 nan 8.230 nan 0.000 0.492 113 A N 0.000 122.727 122.820 -0.154 0.000 2.254 113 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 113 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 113 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486