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 3i56_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.502 174.600 -0.163 0.000 0.000 34 S CA 0.000 58.150 58.200 -0.083 0.000 0.000 34 S CB 0.000 63.161 63.200 -0.066 0.000 0.000 35 S N 1.503 117.106 115.700 -0.161 0.000 2.526 35 S HA 0.457 4.927 4.470 -0.000 0.000 0.245 35 S C 1.439 175.928 174.600 -0.184 0.000 1.103 35 S CA 0.014 58.026 58.200 -0.313 0.000 1.095 35 S CB 0.412 63.558 63.200 -0.089 0.000 0.826 35 S HN 0.707 nan 8.310 nan 0.000 0.468 36 G N 2.441 111.157 108.800 -0.139 0.000 2.572 36 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 36 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 36 G C 1.488 176.363 174.900 -0.042 0.000 1.133 36 G CA -0.014 45.054 45.100 -0.053 0.000 0.791 36 G HN 0.618 nan 8.290 nan 0.000 0.538 37 R N -0.539 119.879 120.500 -0.138 0.000 2.148 37 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 37 R C 1.841 178.227 176.300 0.143 0.000 1.103 37 R CA 0.839 56.899 56.100 -0.066 0.000 0.983 37 R CB -0.661 29.540 30.300 -0.166 0.000 0.874 37 R HN 0.398 nan 8.270 nan 0.000 0.451 38 F N 1.711 121.725 119.950 0.106 0.000 2.661 38 F HA 0.131 4.658 4.527 0.000 0.000 0.298 38 F C 1.893 177.734 175.800 0.068 0.000 1.137 38 F CA 0.021 58.134 58.000 0.189 0.000 1.454 38 F CB 0.006 39.182 39.000 0.293 0.000 1.103 38 F HN 0.393 nan 8.300 nan 0.000 0.577 39 G N 1.339 110.262 108.800 0.205 0.000 2.583 39 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.292 39 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.292 39 G C 0.814 175.753 174.900 0.065 0.000 1.203 39 G CA 0.187 45.342 45.100 0.092 0.000 0.987 39 G HN 0.455 nan 8.290 nan 0.000 0.554 40 A N 0.283 123.104 122.820 0.002 0.000 2.345 40 A HA 0.537 4.857 4.320 -0.000 0.000 0.225 40 A C 1.362 178.894 177.584 -0.087 0.000 1.243 40 A CA 0.867 52.891 52.037 -0.022 0.000 0.875 40 A CB -0.005 18.979 19.000 -0.027 0.000 0.929 40 A HN 0.595 nan 8.150 nan 0.000 0.502 41 R N -2.264 118.127 120.500 -0.182 0.000 2.546 41 R HA 0.471 4.811 4.340 -0.000 0.000 0.266 41 R C 0.013 176.050 176.300 -0.438 0.000 1.086 41 R CA -0.184 55.626 56.100 -0.483 0.000 1.160 41 R CB 0.084 29.816 30.300 -0.947 0.000 1.138 41 R HN 0.410 nan 8.270 nan 0.000 0.567 42 Y N -1.512 118.736 120.300 -0.086 0.000 3.694 42 Y HA -0.338 4.212 4.550 -0.000 0.000 0.400 42 Y C 0.868 176.729 175.900 -0.065 0.000 1.200 42 Y CA 1.029 59.057 58.100 -0.120 0.000 2.245 42 Y CB -1.790 36.512 38.460 -0.263 0.000 0.883 42 Y HN 1.058 nan 8.280 nan 0.000 0.478 43 G N -0.372 108.465 108.800 0.062 0.000 2.699 43 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 43 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 43 G C 0.198 175.139 174.900 0.068 0.000 1.301 43 G CA -0.267 44.862 45.100 0.050 0.000 0.816 43 G HN 0.256 nan 8.290 nan 0.000 0.595 44 R N -0.093 120.436 120.500 0.048 0.000 2.148 44 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 44 R C 2.765 179.096 176.300 0.051 0.000 1.120 44 R CA 2.389 58.518 56.100 0.048 0.000 0.902 44 R CB -1.079 29.241 30.300 0.032 0.000 0.839 44 R HN 0.542 nan 8.270 nan 0.000 0.431 45 V N 1.047 120.984 119.914 0.037 0.000 2.231 45 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 45 V C 2.531 178.646 176.094 0.035 0.000 1.058 45 V CA 2.297 64.615 62.300 0.030 0.000 1.022 45 V CB -0.678 31.157 31.823 0.019 0.000 0.640 45 V HN 0.385 nan 8.190 nan 0.000 0.445 46 S N 0.127 115.849 115.700 0.036 0.000 2.359 46 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 46 S C 2.003 176.647 174.600 0.074 0.000 1.039 46 S CA 2.243 60.456 58.200 0.022 0.000 1.042 46 S CB -0.439 62.755 63.200 -0.009 0.000 0.915 46 S HN 0.783 nan 8.310 nan 0.000 0.439 47 R N 1.374 121.960 120.500 0.144 0.000 2.193 47 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 47 R C 2.262 178.654 176.300 0.154 0.000 1.055 47 R CA 0.830 57.088 56.100 0.264 0.000 0.995 47 R CB -0.313 30.233 30.300 0.411 0.000 0.893 47 R HN 0.267 nan 8.270 nan 0.000 0.459 48 R N 1.555 122.111 120.500 0.093 0.000 2.073 48 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 48 R C 1.831 178.153 176.300 0.037 0.000 1.120 48 R CA 1.140 57.273 56.100 0.055 0.000 0.967 48 R CB -0.092 30.233 30.300 0.042 0.000 0.862 48 R HN 0.237 nan 8.270 nan 0.000 0.436 49 R N 0.095 120.615 120.500 0.032 0.000 2.148 49 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 49 R C 2.194 178.487 176.300 -0.011 0.000 1.088 49 R CA 0.952 57.055 56.100 0.005 0.000 0.985 49 R CB 0.073 30.370 30.300 -0.005 0.000 0.880 49 R HN 0.102 nan 8.270 nan 0.000 0.451 50 V N 0.456 120.386 119.914 0.026 0.000 2.488 50 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 50 V C 2.324 178.408 176.094 -0.016 0.000 1.046 50 V CA 1.794 64.104 62.300 0.017 0.000 1.053 50 V CB -0.344 31.579 31.823 0.167 0.000 0.679 50 V HN 0.350 nan 8.190 nan 0.000 0.458 51 A N -0.252 122.569 122.820 0.001 0.000 1.873 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 51 A C 2.174 179.753 177.584 -0.008 0.000 1.186 51 A CA 1.845 53.873 52.037 -0.015 0.000 0.616 51 A CB -0.430 18.569 19.000 -0.002 0.000 0.823 51 A HN 0.593 nan 8.150 nan 0.000 0.442 52 E N -0.403 119.797 120.200 -0.001 0.000 2.031 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 52 E C 1.913 178.518 176.600 0.007 0.000 0.994 52 E CA 1.334 57.738 56.400 0.005 0.000 0.800 52 E CB -0.276 29.428 29.700 0.007 0.000 0.752 52 E HN 0.681 nan 8.360 nan 0.000 0.447 53 I N 1.117 121.673 120.570 -0.022 0.000 2.315 53 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 53 I C 2.074 178.190 176.117 -0.001 0.000 1.117 53 I CA 1.126 62.402 61.300 -0.041 0.000 1.404 53 I CB -0.128 37.763 38.000 -0.181 0.000 1.071 53 I HN 0.084 nan 8.210 nan 0.000 0.419 54 E N -0.277 119.913 120.200 -0.016 0.000 2.371 54 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 54 E C 2.184 178.815 176.600 0.052 0.000 1.012 54 E CA 0.674 57.086 56.400 0.020 0.000 0.860 54 E CB 0.113 29.801 29.700 -0.020 0.000 0.811 54 E HN 0.288 nan 8.360 nan 0.000 0.502 55 S N 0.937 116.660 115.700 0.039 0.000 2.357 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 55 S C 1.928 176.572 174.600 0.074 0.000 1.031 55 S CA 0.994 59.218 58.200 0.040 0.000 0.982 55 S CB 0.023 63.236 63.200 0.022 0.000 0.853 55 S HN 0.220 nan 8.310 nan 0.000 0.458 56 E N -0.058 120.201 120.200 0.098 0.000 2.268 56 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 56 E C 1.966 178.735 176.600 0.282 0.000 0.995 56 E CA 0.726 57.216 56.400 0.151 0.000 0.836 56 E CB -0.107 29.672 29.700 0.131 0.000 0.763 56 E HN 0.585 nan 8.360 nan 0.000 0.491 57 M N 0.276 120.048 119.600 0.286 0.000 2.287 57 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 57 M C 0.720 177.295 176.300 0.459 0.000 1.079 57 M CA 0.985 56.553 55.300 0.447 0.000 1.146 57 M CB 0.333 33.151 32.600 0.363 0.000 1.374 57 M HN -0.055 nan 8.290 nan 0.000 0.435 58 N N 1.260 120.103 118.700 0.238 0.000 2.383 58 N HA 0.072 4.812 4.740 -0.000 0.000 0.192 58 N C -0.331 175.207 175.510 0.046 0.000 1.141 58 N CA 0.224 53.361 53.050 0.146 0.000 0.851 58 N CB -0.011 38.522 38.487 0.076 0.000 0.976 58 N HN 0.511 nan 8.380 nan 0.000 0.465 59 E N 0.428 120.604 120.200 -0.039 0.000 2.397 59 E HA 0.052 4.402 4.350 -0.000 0.000 0.254 59 E C -0.531 175.774 176.600 -0.492 0.000 1.231 59 E CA -0.150 56.096 56.400 -0.257 0.000 0.954 59 E CB 0.634 30.164 29.700 -0.283 0.000 1.024 59 E HN 0.060 nan 8.360 nan 0.000 0.481 60 D N 1.281 121.468 120.400 -0.354 0.000 2.316 60 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 60 D C -0.675 175.435 176.300 -0.317 0.000 1.171 60 D CA 0.140 53.996 54.000 -0.240 0.000 0.856 60 D CB 0.401 41.138 40.800 -0.105 0.000 1.090 60 D HN 0.279 nan 8.370 nan 0.000 0.476 61 H N 0.504 119.607 119.070 0.055 0.000 2.469 61 H HA 0.440 4.996 4.556 0.000 0.000 0.342 61 H C -0.015 175.341 175.328 0.047 0.000 1.115 61 H CA -0.787 55.279 56.048 0.030 0.000 1.204 61 H CB 1.648 31.409 29.762 -0.002 0.000 1.492 61 H HN 0.341 nan 8.280 nan 0.000 0.499 62 A N 2.066 124.968 122.820 0.136 0.000 2.450 62 A HA 0.153 4.473 4.320 -0.000 0.000 0.255 62 A C 0.586 178.218 177.584 0.080 0.000 1.096 62 A CA -0.354 51.729 52.037 0.076 0.000 0.778 62 A CB -0.075 18.944 19.000 0.031 0.000 1.031 62 A HN 0.826 nan 8.150 nan 0.000 0.494 63 C N 4.507 123.850 119.300 0.072 0.000 2.514 63 C HA 0.478 4.938 4.460 -0.000 0.000 0.392 63 C C -1.129 173.814 174.990 -0.078 0.000 1.294 63 C CA -1.326 57.722 59.018 0.050 0.000 1.957 63 C CB 0.003 27.813 27.740 0.117 0.000 2.541 63 C HN 0.756 nan 8.230 nan 0.000 0.569 64 P HA 0.026 nan 4.420 nan 0.000 0.242 64 P C 0.488 177.596 177.300 -0.320 0.000 1.197 64 P CA 0.977 63.920 63.100 -0.262 0.000 0.765 64 P CB 0.163 31.643 31.700 -0.366 0.000 0.936 65 N N -1.067 117.420 118.700 -0.355 0.000 2.531 65 N HA -0.059 4.681 4.740 -0.000 0.000 0.223 65 N C 1.580 176.986 175.510 -0.173 0.000 1.023 65 N CA 0.891 53.698 53.050 -0.404 0.000 1.124 65 N CB -0.809 37.315 38.487 -0.606 0.000 1.427 65 N HN 0.082 nan 8.380 nan 0.000 0.558 66 C N -1.522 117.741 119.300 -0.061 0.000 2.475 66 C HA 0.520 4.980 4.460 -0.000 0.000 0.279 66 C C 1.770 176.774 174.990 0.023 0.000 1.322 66 C CA 0.699 59.740 59.018 0.039 0.000 1.734 66 C CB -0.586 27.283 27.740 0.215 0.000 2.005 66 C HN 0.622 nan 8.230 nan 0.000 0.495 67 G N 0.151 108.956 108.800 0.008 0.000 2.201 67 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 67 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 67 G C -0.315 174.581 174.900 -0.007 0.000 0.994 67 G CA 0.272 45.367 45.100 -0.008 0.000 0.644 67 G HN 0.628 nan 8.290 nan 0.000 0.508 68 E N 1.047 121.245 120.200 -0.004 0.000 2.366 68 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 68 E C -0.171 176.427 176.600 -0.004 0.000 1.051 68 E CA -0.385 55.981 56.400 -0.056 0.000 0.884 68 E CB 0.488 30.072 29.700 -0.194 0.000 1.006 68 E HN 0.134 nan 8.360 nan 0.000 0.417 69 D N 2.640 123.027 120.400 -0.021 0.000 2.885 69 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 69 D C -0.075 176.245 176.300 0.034 0.000 1.129 69 D CA 0.299 54.305 54.000 0.010 0.000 0.991 69 D CB 0.062 40.851 40.800 -0.018 0.000 1.137 69 D HN 0.107 nan 8.370 nan 0.000 0.459 70 R N 0.287 120.838 120.500 0.085 0.000 2.700 70 R HA 0.192 4.532 4.340 -0.000 0.000 0.399 70 R C -0.598 175.829 176.300 0.211 0.000 1.115 70 R CA -0.298 55.878 56.100 0.126 0.000 1.058 70 R CB 1.149 31.520 30.300 0.119 0.000 1.389 70 R HN 0.006 nan 8.270 nan 0.000 0.582 71 V N 1.647 121.722 119.914 0.269 0.000 2.439 71 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 71 V C -0.074 176.280 176.094 0.434 0.000 1.039 71 V CA -0.375 62.155 62.300 0.384 0.000 0.913 71 V CB 1.868 33.976 31.823 0.475 0.000 0.983 71 V HN 0.124 nan 8.190 nan 0.000 0.460 72 D N 2.768 123.395 120.400 0.379 0.000 2.490 72 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 72 D C -0.322 176.074 176.300 0.160 0.000 1.053 72 D CA -0.709 53.470 54.000 0.299 0.000 0.914 72 D CB 2.200 43.089 40.800 0.148 0.000 1.431 72 D HN 0.356 nan 8.370 nan 0.000 0.483 73 R N 0.895 121.325 120.500 -0.117 0.000 2.441 73 R HA 0.116 4.456 4.340 -0.000 0.000 0.284 73 R C 0.580 176.644 176.300 -0.393 0.000 1.070 73 R CA -0.115 55.578 56.100 -0.677 0.000 1.047 73 R CB 0.691 30.470 30.300 -0.869 0.000 1.016 73 R HN 0.306 nan 8.270 nan 0.000 0.477 74 Q N 1.426 120.959 119.800 -0.445 0.000 2.378 74 Q HA 0.257 4.597 4.340 -0.000 0.000 0.229 74 Q C 0.468 176.313 176.000 -0.258 0.000 0.882 74 Q CA 0.658 56.301 55.803 -0.267 0.000 0.936 74 Q CB 1.747 30.359 28.738 -0.210 0.000 1.092 74 Q HN 0.889 nan 8.270 nan 0.000 0.535 75 G N -0.319 108.269 108.800 -0.354 0.000 2.348 75 G HA2 0.126 4.086 3.960 -0.000 0.000 0.296 75 G HA3 0.126 4.086 3.960 -0.000 0.000 0.296 75 G C -1.280 173.414 174.900 -0.343 0.000 1.258 75 G CA -0.688 44.248 45.100 -0.274 0.000 0.868 75 G HN -0.148 nan 8.290 nan 0.000 0.488 76 T N 1.385 115.789 114.554 -0.251 0.000 2.771 76 T HA 0.425 4.775 4.350 -0.000 0.000 0.277 76 T C 1.487 176.024 174.700 -0.271 0.000 0.919 76 T CA 1.785 63.727 62.100 -0.264 0.000 1.163 76 T CB 0.123 68.882 68.868 -0.182 0.000 0.876 76 T HN 2.250 nan 8.240 nan 0.000 0.545 77 G N 3.695 112.296 108.800 -0.333 0.000 2.225 77 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 77 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 77 G C 0.170 174.894 174.900 -0.293 0.000 0.988 77 G CA -0.419 44.553 45.100 -0.214 0.000 0.625 77 G HN 0.707 nan 8.290 nan 0.000 0.527 78 I N 0.300 120.583 120.570 -0.479 0.000 2.315 78 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 78 I C -0.040 175.619 176.117 -0.764 0.000 1.006 78 I CA -0.721 60.305 61.300 -0.458 0.000 1.265 78 I CB 0.508 38.324 38.000 -0.305 0.000 1.387 78 I HN 0.106 nan 8.210 nan 0.000 0.475 79 W N 5.166 126.161 121.300 -0.508 0.000 2.736 79 W HA 0.655 5.315 4.660 -0.000 0.000 0.335 79 W C -0.282 175.993 176.519 -0.407 0.000 1.059 79 W CA -0.504 56.497 57.345 -0.572 0.000 1.226 79 W CB 1.452 30.269 29.460 -1.072 0.000 1.416 79 W HN 0.352 nan 8.180 nan 0.000 0.505 80 Q N 1.736 121.600 119.800 0.106 0.000 2.340 80 Q HA 0.472 4.812 4.340 -0.000 0.000 0.276 80 Q C -1.387 174.787 176.000 0.291 0.000 1.048 80 Q CA -0.731 55.187 55.803 0.193 0.000 0.832 80 Q CB 2.405 31.191 28.738 0.080 0.000 1.373 80 Q HN 0.688 nan 8.270 nan 0.000 0.409 81 C N 2.523 122.025 119.300 0.337 0.000 2.415 81 C HA 0.417 4.877 4.460 -0.000 0.000 0.369 81 C C 1.396 176.529 174.990 0.238 0.000 1.279 81 C CA 0.151 59.358 59.018 0.314 0.000 1.886 81 C CB -0.314 27.635 27.740 0.348 0.000 2.468 81 C HN 0.849 nan 8.230 nan 0.000 0.553 82 S N 4.123 119.953 115.700 0.217 0.000 2.743 82 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 82 S C 0.410 175.150 174.600 0.232 0.000 0.950 82 S CA 0.072 58.379 58.200 0.179 0.000 0.976 82 S CB -0.338 62.947 63.200 0.140 0.000 0.779 82 S HN 0.965 nan 8.310 nan 0.000 0.487 83 Y N 1.052 121.405 120.300 0.088 0.000 3.059 83 Y HA 0.209 4.759 4.550 -0.000 0.000 0.212 83 Y C 2.102 178.042 175.900 0.068 0.000 0.947 83 Y CA 0.271 58.411 58.100 0.067 0.000 1.571 83 Y CB -0.192 38.304 38.460 0.060 0.000 1.432 83 Y HN 0.440 nan 8.280 nan 0.000 0.450 84 C N 0.533 119.841 119.300 0.014 0.000 2.626 84 C HA 0.288 4.748 4.460 -0.000 0.000 0.266 84 C C 0.380 175.401 174.990 0.051 0.000 1.317 84 C CA 0.229 59.199 59.018 -0.081 0.000 1.716 84 C CB -0.903 26.816 27.740 -0.036 0.000 1.819 84 C HN 0.665 nan 8.230 nan 0.000 0.578 85 D N -1.858 118.613 120.400 0.118 0.000 3.079 85 D HA -0.231 4.409 4.640 -0.000 0.000 0.214 85 D C -0.176 176.246 176.300 0.203 0.000 1.145 85 D CA 1.335 55.416 54.000 0.135 0.000 0.958 85 D CB -1.959 38.886 40.800 0.075 0.000 1.117 85 D HN 0.770 nan 8.370 nan 0.000 0.416 86 Y N 1.887 122.255 120.300 0.113 0.000 2.677 86 Y HA 0.166 4.716 4.550 0.000 0.000 0.335 86 Y C 0.655 176.711 175.900 0.259 0.000 1.162 86 Y CA 0.205 58.393 58.100 0.147 0.000 1.483 86 Y CB 0.367 38.894 38.460 0.112 0.000 1.209 86 Y HN -0.159 nan 8.280 nan 0.000 0.528 87 K N 8.241 128.596 120.400 -0.076 0.000 2.263 87 K HA 0.387 4.707 4.320 -0.000 0.000 0.272 87 K C -1.378 175.098 176.600 -0.207 0.000 1.033 87 K CA -0.509 55.731 56.287 -0.079 0.000 0.884 87 K CB 0.383 32.854 32.500 -0.049 0.000 1.107 87 K HN 0.624 nan 8.250 nan 0.000 0.460 88 F N -0.214 119.541 119.950 -0.325 0.000 2.650 88 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 88 F C -0.427 175.359 175.800 -0.022 0.000 1.091 88 F CA -1.127 56.708 58.000 -0.275 0.000 0.962 88 F CB 1.076 39.827 39.000 -0.414 0.000 1.363 88 F HN 0.314 nan 8.300 nan 0.000 0.482 89 T N -0.478 114.120 114.554 0.073 0.000 2.799 89 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 89 T C -0.120 174.653 174.700 0.123 0.000 0.973 89 T CA 0.042 62.167 62.100 0.042 0.000 1.035 89 T CB 0.963 69.866 68.868 0.059 0.000 0.932 89 T HN 1.217 nan 8.240 nan 0.000 0.469 90 G N 1.422 110.299 108.800 0.129 0.000 3.085 90 G HA2 0.755 4.715 3.960 -0.000 0.000 0.264 90 G HA3 0.755 4.715 3.960 -0.000 0.000 0.264 90 G C 0.121 175.094 174.900 0.121 0.000 1.206 90 G CA -0.487 44.657 45.100 0.073 0.000 0.809 90 G HN 0.973 nan 8.290 nan 0.000 0.592 91 G N -0.846 108.009 108.800 0.092 0.000 2.553 91 G HA2 0.390 4.350 3.960 -0.000 0.000 0.278 91 G HA3 0.390 4.350 3.960 -0.000 0.000 0.278 91 G C 1.054 176.016 174.900 0.103 0.000 1.349 91 G CA 0.797 45.939 45.100 0.071 0.000 1.037 91 G HN 0.551 nan 8.290 nan 0.000 0.508 92 S N -1.433 114.189 115.700 -0.130 0.000 2.406 92 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 92 S C 1.270 175.549 174.600 -0.535 0.000 1.030 92 S CA 1.024 58.932 58.200 -0.487 0.000 0.958 92 S CB -0.187 62.456 63.200 -0.928 0.000 0.811 92 S HN 0.573 nan 8.310 nan 0.000 0.489 93 Y N 0.099 120.542 120.300 0.239 0.000 2.499 93 Y HA 0.451 5.001 4.550 -0.000 0.000 0.253 93 Y C 0.261 176.382 175.900 0.368 0.000 1.105 93 Y CA -0.543 57.731 58.100 0.291 0.000 1.240 93 Y CB 0.581 39.131 38.460 0.149 0.000 1.289 93 Y HN -0.134 nan 8.280 nan 0.000 0.534 94 K N 1.674 122.258 120.400 0.306 0.000 2.318 94 K HA 0.297 4.617 4.320 -0.000 0.000 0.249 94 K C -2.255 174.048 176.600 -0.494 0.000 0.942 94 K CA -1.993 54.241 56.287 -0.089 0.000 0.808 94 K CB 2.376 34.857 32.500 -0.031 0.000 1.189 94 K HN -0.281 nan 8.250 nan 0.000 0.428 95 P HA -0.024 nan 4.420 nan 0.000 0.230 95 P C -0.664 176.376 177.300 -0.434 0.000 1.168 95 P CA 0.828 63.140 63.100 -1.313 0.000 0.793 95 P CB 0.625 31.525 31.700 -1.333 0.000 0.851 96 E N -0.108 119.925 120.200 -0.279 0.000 2.241 96 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 96 E C -0.373 176.185 176.600 -0.069 0.000 0.882 96 E CA -0.513 55.822 56.400 -0.109 0.000 0.769 96 E CB 1.669 31.324 29.700 -0.075 0.000 1.185 96 E HN -0.035 nan 8.360 nan 0.000 0.415 97 T N -0.169 114.367 114.554 -0.030 0.000 2.928 97 T HA 0.299 4.649 4.350 -0.000 0.000 0.284 97 T C -1.982 172.718 174.700 0.001 0.000 1.008 97 T CA -2.057 60.040 62.100 -0.005 0.000 1.057 97 T CB 1.558 70.431 68.868 0.009 0.000 1.018 97 T HN 0.060 nan 8.240 nan 0.000 0.493 98 P HA 0.019 nan 4.420 nan 0.000 0.218 98 P C 1.590 178.895 177.300 0.009 0.000 1.146 98 P CA 0.972 64.077 63.100 0.009 0.000 0.813 98 P CB -0.212 31.496 31.700 0.014 0.000 0.778 99 G N -1.120 107.687 108.800 0.011 0.000 2.603 99 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 99 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 99 G C 1.595 176.501 174.900 0.010 0.000 1.140 99 G CA 0.583 45.689 45.100 0.011 0.000 0.800 99 G HN 0.344 nan 8.290 nan 0.000 0.533 100 G N 0.724 109.530 108.800 0.010 0.000 2.464 100 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 100 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 100 G C 1.664 176.570 174.900 0.009 0.000 1.138 100 G CA 0.401 45.509 45.100 0.012 0.000 0.793 100 G HN 0.432 nan 8.290 nan 0.000 0.539 101 K N 0.228 120.630 120.400 0.004 0.000 2.296 101 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 101 K C 2.353 178.954 176.600 0.002 0.000 1.048 101 K CA 1.111 57.398 56.287 0.000 0.000 0.966 101 K CB 0.059 32.558 32.500 -0.003 0.000 0.754 101 K HN 0.175 nan 8.250 nan 0.000 0.466 102 T N 0.696 115.252 114.554 0.004 0.000 3.023 102 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 102 T C 1.961 176.664 174.700 0.005 0.000 1.093 102 T CA 0.639 62.742 62.100 0.004 0.000 1.129 102 T CB -0.010 68.861 68.868 0.006 0.000 0.899 102 T HN -0.063 nan 8.240 nan 0.000 0.491 103 V N 1.903 121.821 119.914 0.006 0.000 2.358 103 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 103 V C 2.568 178.665 176.094 0.005 0.000 1.047 103 V CA 1.503 63.807 62.300 0.008 0.000 1.035 103 V CB -0.638 31.192 31.823 0.012 0.000 0.658 103 V HN 0.405 nan 8.190 nan 0.000 0.452 104 R N 0.068 120.570 120.500 0.003 0.000 2.091 104 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 104 R C 2.530 178.829 176.300 -0.001 0.000 1.136 104 R CA 1.597 57.697 56.100 -0.000 0.000 0.959 104 R CB -0.461 29.837 30.300 -0.004 0.000 0.856 104 R HN 0.479 nan 8.270 nan 0.000 0.437 105 R N 0.942 121.441 120.500 -0.001 0.000 2.122 105 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 105 R C 1.465 177.764 176.300 -0.000 0.000 1.129 105 R CA 1.825 57.925 56.100 -0.001 0.000 0.925 105 R CB -0.545 29.755 30.300 0.000 0.000 0.850 105 R HN 0.283 nan 8.270 nan 0.000 0.431 106 S N 0.000 115.701 115.700 0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.201 58.200 0.002 0.000 1.107 106 S CB 0.000 63.202 63.200 0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517