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 3i55_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 0.000 174.495 174.600 -0.175 0.000 0.000 34 S CA 0.000 58.147 58.200 -0.089 0.000 0.000 34 S CB 0.000 63.152 63.200 -0.080 0.000 0.000 35 S N 1.978 117.589 115.700 -0.148 0.000 2.851 35 S HA 0.164 4.634 4.470 0.000 0.000 0.227 35 S C 1.805 176.307 174.600 -0.164 0.000 0.958 35 S CA 0.522 58.566 58.200 -0.261 0.000 0.990 35 S CB -0.211 63.046 63.200 0.094 0.000 0.790 35 S HN 0.674 nan 8.310 nan 0.000 0.509 36 G N 2.714 111.440 108.800 -0.124 0.000 2.471 36 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 36 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 36 G C 1.453 176.324 174.900 -0.049 0.000 1.125 36 G CA 0.310 45.384 45.100 -0.043 0.000 0.775 36 G HN 0.665 nan 8.290 nan 0.000 0.548 37 R N -0.602 119.788 120.500 -0.184 0.000 2.237 37 R HA 0.136 4.476 4.340 0.000 0.000 0.219 37 R C 1.426 177.743 176.300 0.028 0.000 1.080 37 R CA 0.692 56.706 56.100 -0.144 0.000 0.995 37 R CB -0.592 29.543 30.300 -0.274 0.000 0.875 37 R HN 0.381 nan 8.270 nan 0.000 0.462 38 F N 2.072 122.075 119.950 0.089 0.000 2.769 38 F HA 0.217 4.744 4.527 0.000 0.000 0.304 38 F C 1.756 177.723 175.800 0.279 0.000 1.158 38 F CA -0.263 57.880 58.000 0.238 0.000 1.398 38 F CB 0.052 39.137 39.000 0.142 0.000 1.094 38 F HN 0.332 nan 8.300 nan 0.000 0.553 39 G N 1.518 110.489 108.800 0.284 0.000 2.568 39 G HA2 -0.372 3.588 3.960 0.000 0.000 0.334 39 G HA3 -0.372 3.588 3.960 0.000 0.000 0.334 39 G C 0.687 175.669 174.900 0.137 0.000 1.348 39 G CA 0.117 45.314 45.100 0.162 0.000 0.949 39 G HN 0.498 nan 8.290 nan 0.000 0.532 40 A N 0.170 123.025 122.820 0.058 0.000 3.105 40 A HA 0.610 4.930 4.320 0.000 0.000 0.272 40 A C 1.093 178.648 177.584 -0.049 0.000 1.466 40 A CA 0.628 52.677 52.037 0.019 0.000 1.101 40 A CB -0.239 18.763 19.000 0.003 0.000 1.065 40 A HN 0.585 nan 8.150 nan 0.000 0.643 41 R N -2.367 118.080 120.500 -0.088 0.000 2.987 41 R HA 0.604 4.944 4.340 0.000 0.000 0.248 41 R C -0.021 176.118 176.300 -0.269 0.000 1.264 41 R CA -0.712 55.160 56.100 -0.380 0.000 1.026 41 R CB 0.561 30.314 30.300 -0.911 0.000 1.286 41 R HN 0.332 nan 8.270 nan 0.000 0.483 42 Y N -1.147 119.122 120.300 -0.053 0.000 2.760 42 Y HA -0.381 4.169 4.550 -0.000 0.000 0.484 42 Y C 0.856 176.721 175.900 -0.057 0.000 1.172 42 Y CA 1.419 59.464 58.100 -0.093 0.000 2.808 42 Y CB -1.576 36.769 38.460 -0.192 0.000 0.948 42 Y HN 0.980 nan 8.280 nan 0.000 0.551 43 G N -1.307 107.560 108.800 0.111 0.000 2.343 43 G HA2 0.130 4.090 3.960 0.000 0.000 0.465 43 G HA3 0.130 4.090 3.960 0.000 0.000 0.465 43 G C -0.068 174.877 174.900 0.074 0.000 1.282 43 G CA -0.355 44.784 45.100 0.065 0.000 0.996 43 G HN 0.196 nan 8.290 nan 0.000 0.521 44 R N -0.697 119.832 120.500 0.048 0.000 2.062 44 R HA 0.040 4.380 4.340 0.000 0.000 0.229 44 R C 2.473 178.800 176.300 0.044 0.000 1.128 44 R CA 1.726 57.853 56.100 0.045 0.000 0.960 44 R CB -0.509 29.809 30.300 0.030 0.000 0.855 44 R HN 0.331 nan 8.270 nan 0.000 0.432 45 V N 0.938 120.872 119.914 0.032 0.000 3.141 45 V HA -0.127 3.993 4.120 0.000 0.000 0.265 45 V C 1.840 177.946 176.094 0.021 0.000 1.126 45 V CA 1.460 63.773 62.300 0.022 0.000 1.141 45 V CB -0.107 31.722 31.823 0.011 0.000 0.743 45 V HN 0.253 nan 8.190 nan 0.000 0.492 46 S N 0.897 116.618 115.700 0.035 0.000 2.414 46 S HA -0.050 4.420 4.470 0.000 0.000 0.227 46 S C 1.690 176.355 174.600 0.109 0.000 1.022 46 S CA 0.793 59.002 58.200 0.015 0.000 0.958 46 S CB -0.128 63.076 63.200 0.007 0.000 0.797 46 S HN 0.780 nan 8.310 nan 0.000 0.493 47 R N 0.746 121.326 120.500 0.133 0.000 2.552 47 R HA 0.410 4.750 4.340 0.000 0.000 0.314 47 R C 1.258 177.605 176.300 0.077 0.000 1.041 47 R CA -0.129 56.061 56.100 0.149 0.000 1.076 47 R CB 0.080 30.474 30.300 0.156 0.000 1.290 47 R HN 0.198 nan 8.270 nan 0.000 0.563 48 R N 0.577 121.109 120.500 0.054 0.000 2.428 48 R HA 0.247 4.587 4.340 0.000 0.000 0.193 48 R C 1.447 177.755 176.300 0.013 0.000 0.852 48 R CA -0.172 55.946 56.100 0.030 0.000 1.055 48 R CB 0.574 30.890 30.300 0.026 0.000 1.343 48 R HN 0.056 nan 8.270 nan 0.000 0.655 49 R N -0.020 120.483 120.500 0.004 0.000 2.210 49 R HA 0.139 4.479 4.340 0.000 0.000 0.203 49 R C 1.568 177.834 176.300 -0.056 0.000 1.010 49 R CA 0.643 56.728 56.100 -0.025 0.000 1.008 49 R CB 0.656 30.938 30.300 -0.031 0.000 0.923 49 R HN 0.065 nan 8.270 nan 0.000 0.469 50 V N -0.364 119.540 119.914 -0.017 0.000 3.263 50 V HA 0.103 4.223 4.120 0.000 0.000 0.248 50 V C 1.949 178.035 176.094 -0.014 0.000 1.145 50 V CA 1.231 63.519 62.300 -0.021 0.000 1.107 50 V CB 0.661 32.550 31.823 0.111 0.000 0.797 50 V HN 0.245 nan 8.190 nan 0.000 0.467 51 A N -0.204 122.623 122.820 0.011 0.000 1.970 51 A HA -0.114 4.206 4.320 0.000 0.000 0.216 51 A C 2.161 179.745 177.584 -0.000 0.000 1.170 51 A CA 1.494 53.530 52.037 -0.001 0.000 0.645 51 A CB -0.198 18.812 19.000 0.016 0.000 0.816 51 A HN 0.541 nan 8.150 nan 0.000 0.447 52 E N -0.279 119.921 120.200 0.000 0.000 2.230 52 E HA 0.008 4.358 4.350 0.000 0.000 0.192 52 E C 1.663 178.269 176.600 0.010 0.000 0.987 52 E CA 0.356 56.761 56.400 0.008 0.000 0.841 52 E CB -0.082 29.623 29.700 0.008 0.000 0.783 52 E HN 0.628 nan 8.360 nan 0.000 0.481 53 I N 1.156 121.711 120.570 -0.024 0.000 2.546 53 I HA -0.162 4.008 4.170 0.000 0.000 0.255 53 I C 1.368 177.503 176.117 0.030 0.000 1.163 53 I CA 1.042 62.321 61.300 -0.034 0.000 1.457 53 I CB 0.005 37.878 38.000 -0.211 0.000 1.092 53 I HN 0.081 nan 8.210 nan 0.000 0.434 54 E N -0.555 119.655 120.200 0.017 0.000 2.419 54 E HA 0.021 4.371 4.350 0.000 0.000 0.190 54 E C 1.511 178.149 176.600 0.064 0.000 1.040 54 E CA -0.039 56.390 56.400 0.049 0.000 0.900 54 E CB 0.418 30.120 29.700 0.003 0.000 1.054 54 E HN 0.145 nan 8.360 nan 0.000 0.462 55 S N 0.244 115.983 115.700 0.066 0.000 2.505 55 S HA 0.030 4.500 4.470 0.000 0.000 0.216 55 S C 1.139 175.801 174.600 0.104 0.000 1.018 55 S CA 0.001 58.240 58.200 0.066 0.000 0.911 55 S CB 0.446 63.670 63.200 0.042 0.000 0.818 55 S HN 0.187 nan 8.310 nan 0.000 0.497 56 E N 0.092 120.373 120.200 0.134 0.000 2.887 56 E HA 0.298 4.648 4.350 0.000 0.000 0.206 56 E C 0.517 177.266 176.600 0.250 0.000 0.983 56 E CA -0.035 56.469 56.400 0.174 0.000 1.141 56 E CB 0.293 30.053 29.700 0.100 0.000 1.061 56 E HN 0.520 nan 8.360 nan 0.000 0.468 57 M N -0.292 119.501 119.600 0.322 0.000 2.198 57 M HA 0.255 4.735 4.480 0.000 0.000 0.326 57 M C -0.494 176.106 176.300 0.499 0.000 0.924 57 M CA 0.175 55.769 55.300 0.490 0.000 1.118 57 M CB 0.950 33.778 32.600 0.380 0.000 1.947 57 M HN -0.099 nan 8.290 nan 0.000 0.662 58 N N 1.850 120.733 118.700 0.304 0.000 2.467 58 N HA 0.234 4.974 4.740 0.000 0.000 0.278 58 N C -0.990 174.573 175.510 0.089 0.000 1.306 58 N CA 0.067 53.226 53.050 0.180 0.000 0.905 58 N CB 0.623 39.167 38.487 0.095 0.000 1.236 58 N HN 0.529 nan 8.380 nan 0.000 0.509 59 E N -0.124 120.094 120.200 0.031 0.000 2.950 59 E HA 0.328 4.678 4.350 0.000 0.000 0.234 59 E C -0.859 175.446 176.600 -0.492 0.000 0.936 59 E CA -0.725 55.567 56.400 -0.179 0.000 1.114 59 E CB 0.925 30.578 29.700 -0.079 0.000 1.555 59 E HN -0.044 nan 8.360 nan 0.000 0.488 60 D N 1.222 121.363 120.400 -0.431 0.000 2.441 60 D HA 0.241 4.881 4.640 0.000 0.000 0.231 60 D C -0.964 175.139 176.300 -0.329 0.000 1.073 60 D CA -0.214 53.588 54.000 -0.329 0.000 0.850 60 D CB 0.603 41.325 40.800 -0.129 0.000 1.062 60 D HN 0.296 nan 8.370 nan 0.000 0.524 61 H N 0.422 119.529 119.070 0.062 0.000 2.459 61 H HA 0.448 5.004 4.556 0.000 0.000 0.332 61 H C 0.247 175.598 175.328 0.038 0.000 1.094 61 H CA -0.807 55.259 56.048 0.031 0.000 1.224 61 H CB 1.393 31.157 29.762 0.004 0.000 1.449 61 H HN 0.337 nan 8.280 nan 0.000 0.484 62 A N 2.344 125.228 122.820 0.107 0.000 2.546 62 A HA 0.077 4.396 4.320 0.000 0.000 0.243 62 A C 0.546 178.160 177.584 0.050 0.000 1.063 62 A CA -0.083 51.982 52.037 0.046 0.000 0.757 62 A CB -0.301 18.703 19.000 0.006 0.000 0.991 62 A HN 0.806 nan 8.150 nan 0.000 0.503 63 C N 4.642 123.970 119.300 0.046 0.000 2.330 63 C HA 0.522 4.982 4.460 0.000 0.000 0.344 63 C C -1.374 173.560 174.990 -0.094 0.000 1.273 63 C CA -1.562 57.468 59.018 0.021 0.000 1.879 63 C CB 0.372 28.208 27.740 0.160 0.000 2.376 63 C HN 0.790 nan 8.230 nan 0.000 0.534 64 P HA -0.027 nan 4.420 nan 0.000 0.281 64 P C 0.106 177.153 177.300 -0.423 0.000 1.349 64 P CA 1.285 64.211 63.100 -0.290 0.000 0.742 64 P CB -0.086 31.441 31.700 -0.290 0.000 1.202 65 N N -2.742 115.768 118.700 -0.316 0.000 2.200 65 N HA 0.041 4.781 4.740 0.000 0.000 0.233 65 N C 0.311 175.754 175.510 -0.111 0.000 1.236 65 N CA 0.249 53.113 53.050 -0.309 0.000 0.845 65 N CB 0.337 38.579 38.487 -0.407 0.000 1.257 65 N HN 0.248 nan 8.380 nan 0.000 0.472 66 C N -2.527 116.752 119.300 -0.034 0.000 3.082 66 C HA 0.923 5.383 4.460 0.000 0.000 0.384 66 C C 1.658 176.627 174.990 -0.034 0.000 1.832 66 C CA -0.328 58.698 59.018 0.013 0.000 1.605 66 C CB 1.077 28.890 27.740 0.120 0.000 2.303 66 C HN 0.190 nan 8.230 nan 0.000 0.473 67 G N -0.341 108.427 108.800 -0.053 0.000 3.126 67 G HA2 0.400 4.360 3.960 0.000 0.000 0.224 67 G HA3 0.400 4.360 3.960 0.000 0.000 0.224 67 G C 0.114 174.965 174.900 -0.081 0.000 1.142 67 G CA 0.154 45.217 45.100 -0.062 0.000 0.759 67 G HN 0.762 nan 8.290 nan 0.000 0.550 68 E N 0.604 120.735 120.200 -0.116 0.000 2.345 68 E HA 0.322 4.672 4.350 0.000 0.000 0.259 68 E C -0.042 176.526 176.600 -0.054 0.000 1.117 68 E CA -0.262 56.056 56.400 -0.136 0.000 0.913 68 E CB 0.984 30.512 29.700 -0.288 0.000 1.057 68 E HN -0.003 nan 8.360 nan 0.000 0.432 69 D N 1.332 121.706 120.400 -0.045 0.000 2.525 69 D HA 0.061 4.701 4.640 0.000 0.000 0.229 69 D C -0.400 175.905 176.300 0.008 0.000 1.202 69 D CA 0.025 54.021 54.000 -0.007 0.000 0.828 69 D CB 0.289 41.072 40.800 -0.028 0.000 1.008 69 D HN 0.101 nan 8.370 nan 0.000 0.493 70 R N 0.862 121.386 120.500 0.039 0.000 3.266 70 R HA 0.301 4.641 4.340 0.000 0.000 0.224 70 R C -0.519 175.883 176.300 0.171 0.000 1.525 70 R CA -0.028 56.121 56.100 0.082 0.000 1.364 70 R CB 0.523 30.882 30.300 0.098 0.000 1.276 70 R HN -0.151 nan 8.270 nan 0.000 0.660 71 V N 2.508 122.534 119.914 0.188 0.000 2.531 71 V HA 0.308 4.428 4.120 0.000 0.000 0.301 71 V C -0.559 175.771 176.094 0.392 0.000 1.034 71 V CA -0.866 61.648 62.300 0.357 0.000 0.865 71 V CB 2.163 34.290 31.823 0.507 0.000 0.995 71 V HN 0.534 nan 8.190 nan 0.000 0.424 72 D N 3.105 123.728 120.400 0.372 0.000 2.457 72 D HA 0.379 5.019 4.640 0.000 0.000 0.240 72 D C -0.375 176.036 176.300 0.184 0.000 1.041 72 D CA -0.726 53.441 54.000 0.278 0.000 0.861 72 D CB 2.523 43.401 40.800 0.129 0.000 1.394 72 D HN 0.400 nan 8.370 nan 0.000 0.473 73 R N 1.132 121.586 120.500 -0.078 0.000 2.389 73 R HA 0.058 4.398 4.340 0.000 0.000 0.295 73 R C 0.657 176.718 176.300 -0.397 0.000 1.075 73 R CA 0.029 55.720 56.100 -0.681 0.000 1.005 73 R CB 0.640 30.376 30.300 -0.941 0.000 0.987 73 R HN 0.272 nan 8.270 nan 0.000 0.452 74 Q N 2.196 121.736 119.800 -0.433 0.000 2.387 74 Q HA 0.264 4.604 4.340 0.000 0.000 0.212 74 Q C 0.619 176.471 176.000 -0.248 0.000 0.925 74 Q CA 1.100 56.748 55.803 -0.258 0.000 0.901 74 Q CB 1.032 29.651 28.738 -0.199 0.000 1.020 74 Q HN 0.839 nan 8.270 nan 0.000 0.545 75 G N -0.541 108.066 108.800 -0.322 0.000 2.846 75 G HA2 0.318 4.278 3.960 0.000 0.000 0.299 75 G HA3 0.318 4.278 3.960 0.000 0.000 0.299 75 G C -1.203 173.519 174.900 -0.297 0.000 1.242 75 G CA -0.481 44.473 45.100 -0.243 0.000 0.800 75 G HN -0.108 nan 8.290 nan 0.000 0.538 76 T N 1.060 115.485 114.554 -0.215 0.000 2.776 76 T HA 0.453 4.803 4.350 0.000 0.000 0.292 76 T C 1.269 175.831 174.700 -0.229 0.000 0.921 76 T CA 1.416 63.385 62.100 -0.218 0.000 1.038 76 T CB 0.267 69.045 68.868 -0.150 0.000 0.910 76 T HN 2.035 nan 8.240 nan 0.000 0.536 77 G N 3.705 112.338 108.800 -0.279 0.000 2.175 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 77 G C 0.118 174.917 174.900 -0.169 0.000 0.982 77 G CA -0.486 44.524 45.100 -0.150 0.000 0.641 77 G HN 0.682 nan 8.290 nan 0.000 0.527 78 I N -0.051 120.289 120.570 -0.382 0.000 2.359 78 I HA 0.620 4.790 4.170 0.000 0.000 0.294 78 I C -0.231 175.508 176.117 -0.630 0.000 0.987 78 I CA -0.909 60.174 61.300 -0.362 0.000 1.225 78 I CB 0.906 38.746 38.000 -0.267 0.000 1.366 78 I HN 0.088 nan 8.210 nan 0.000 0.466 79 W N 4.956 125.929 121.300 -0.544 0.000 2.915 79 W HA 0.613 5.273 4.660 -0.000 0.000 0.337 79 W C -0.384 175.841 176.519 -0.490 0.000 1.102 79 W CA -0.461 56.537 57.345 -0.579 0.000 1.224 79 W CB 1.387 30.325 29.460 -0.871 0.000 1.416 79 W HN 0.339 nan 8.180 nan 0.000 0.503 80 Q N 1.613 121.485 119.800 0.120 0.000 2.456 80 Q HA 0.616 4.956 4.340 0.000 0.000 0.283 80 Q C -1.291 174.914 176.000 0.341 0.000 1.084 80 Q CA -0.784 55.154 55.803 0.225 0.000 0.801 80 Q CB 2.676 31.474 28.738 0.100 0.000 1.434 80 Q HN 0.688 nan 8.270 nan 0.000 0.419 81 C N 2.197 121.709 119.300 0.355 0.000 2.347 81 C HA 0.407 4.867 4.460 0.000 0.000 0.353 81 C C 1.572 176.702 174.990 0.235 0.000 1.273 81 C CA 0.159 59.371 59.018 0.323 0.000 1.861 81 C CB -0.137 27.814 27.740 0.352 0.000 2.420 81 C HN 0.904 nan 8.230 nan 0.000 0.542 82 S N 4.032 119.859 115.700 0.211 0.000 2.607 82 S HA -0.077 4.393 4.470 0.000 0.000 0.224 82 S C 0.961 175.680 174.600 0.199 0.000 0.969 82 S CA 0.440 58.739 58.200 0.164 0.000 0.927 82 S CB -0.335 62.945 63.200 0.133 0.000 0.772 82 S HN 0.948 nan 8.310 nan 0.000 0.533 83 Y N 1.102 121.454 120.300 0.086 0.000 2.344 83 Y HA 0.290 4.840 4.550 -0.000 0.000 0.261 83 Y C 2.344 178.285 175.900 0.067 0.000 1.080 83 Y CA 0.217 58.356 58.100 0.065 0.000 1.151 83 Y CB -0.592 37.902 38.460 0.057 0.000 1.059 83 Y HN 0.327 nan 8.280 nan 0.000 0.490 84 C N 2.005 121.250 119.300 -0.092 0.000 2.673 84 C HA 0.191 4.651 4.460 0.000 0.000 0.274 84 C C -0.207 174.796 174.990 0.023 0.000 1.276 84 C CA 0.587 59.502 59.018 -0.172 0.000 1.701 84 C CB -2.249 25.440 27.740 -0.085 0.000 1.836 84 C HN 0.725 nan 8.230 nan 0.000 0.596 85 D N -0.593 119.866 120.400 0.098 0.000 2.800 85 D HA -0.250 4.390 4.640 0.000 0.000 0.232 85 D C -0.295 176.128 176.300 0.206 0.000 1.137 85 D CA 0.736 54.813 54.000 0.128 0.000 0.718 85 D CB -1.809 39.030 40.800 0.066 0.000 1.084 85 D HN 0.696 nan 8.370 nan 0.000 0.432 86 Y N 1.815 122.194 120.300 0.130 0.000 2.616 86 Y HA 0.206 4.756 4.550 0.000 0.000 0.350 86 Y C 0.668 176.759 175.900 0.317 0.000 1.119 86 Y CA -0.495 57.700 58.100 0.159 0.000 1.467 86 Y CB 0.171 38.686 38.460 0.091 0.000 1.287 86 Y HN -0.106 nan 8.280 nan 0.000 0.504 87 K N 7.485 127.874 120.400 -0.019 0.000 2.316 87 K HA 0.287 4.607 4.320 0.000 0.000 0.289 87 K C -1.056 175.451 176.600 -0.154 0.000 1.070 87 K CA -0.126 56.145 56.287 -0.026 0.000 0.928 87 K CB 0.046 32.529 32.500 -0.028 0.000 1.039 87 K HN 0.614 nan 8.250 nan 0.000 0.480 88 F N -0.077 119.689 119.950 -0.305 0.000 2.764 88 F HA 0.541 5.068 4.527 0.000 0.000 0.347 88 F C -0.520 175.262 175.800 -0.030 0.000 1.151 88 F CA -1.201 56.634 58.000 -0.275 0.000 1.021 88 F CB 1.011 39.777 39.000 -0.390 0.000 1.438 88 F HN 0.294 nan 8.300 nan 0.000 0.516 89 T N -0.743 113.835 114.554 0.040 0.000 2.794 89 T HA 0.814 5.164 4.350 0.000 0.000 0.280 89 T C -0.384 174.367 174.700 0.084 0.000 0.987 89 T CA -0.169 61.933 62.100 0.004 0.000 0.993 89 T CB 0.903 69.794 68.868 0.039 0.000 0.939 89 T HN 1.308 nan 8.240 nan 0.000 0.449 90 G N 0.980 109.831 108.800 0.086 0.000 2.687 90 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 90 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 90 G C 0.146 175.127 174.900 0.135 0.000 1.420 90 G CA -0.498 44.633 45.100 0.050 0.000 0.796 90 G HN 0.964 nan 8.290 nan 0.000 0.485 91 G N -0.523 108.307 108.800 0.050 0.000 2.583 91 G HA2 0.303 4.263 3.960 0.000 0.000 0.230 91 G HA3 0.303 4.263 3.960 0.000 0.000 0.230 91 G C 1.384 176.390 174.900 0.177 0.000 1.249 91 G CA 0.880 46.022 45.100 0.070 0.000 0.857 91 G HN 1.144 nan 8.290 nan 0.000 0.569 92 S N 0.871 116.525 115.700 -0.077 0.000 2.365 92 S HA -0.152 4.318 4.470 0.000 0.000 0.225 92 S C 1.788 176.231 174.600 -0.262 0.000 1.039 92 S CA 2.074 60.069 58.200 -0.341 0.000 1.033 92 S CB -0.307 62.419 63.200 -0.789 0.000 0.887 92 S HN 0.647 nan 8.310 nan 0.000 0.447 93 Y N -0.036 120.403 120.300 0.231 0.000 2.535 93 Y HA 0.426 4.976 4.550 -0.000 0.000 0.266 93 Y C 0.833 176.996 175.900 0.438 0.000 1.088 93 Y CA -0.365 57.906 58.100 0.283 0.000 1.285 93 Y CB 0.414 38.957 38.460 0.140 0.000 1.166 93 Y HN -0.056 nan 8.280 nan 0.000 0.525 94 K N 2.390 122.983 120.400 0.322 0.000 2.206 94 K HA 0.188 4.508 4.320 0.000 0.000 0.264 94 K C -2.082 174.238 176.600 -0.466 0.000 0.967 94 K CA -2.000 54.242 56.287 -0.074 0.000 0.844 94 K CB 1.590 34.053 32.500 -0.062 0.000 1.099 94 K HN -0.169 nan 8.250 nan 0.000 0.441 95 P HA -0.175 nan 4.420 nan 0.000 0.219 95 P C -0.538 176.430 177.300 -0.552 0.000 1.146 95 P CA 1.386 63.508 63.100 -1.629 0.000 0.808 95 P CB 0.471 31.316 31.700 -1.425 0.000 0.779 96 E N -0.789 119.200 120.200 -0.350 0.000 2.317 96 E HA 0.399 4.749 4.350 0.000 0.000 0.270 96 E C -0.363 176.176 176.600 -0.102 0.000 0.885 96 E CA -0.723 55.590 56.400 -0.145 0.000 0.760 96 E CB 2.057 31.694 29.700 -0.105 0.000 1.227 96 E HN -0.052 nan 8.360 nan 0.000 0.434 97 T N -1.402 113.124 114.554 -0.047 0.000 2.908 97 T HA 0.350 4.700 4.350 0.000 0.000 0.290 97 T C -2.309 172.383 174.700 -0.014 0.000 1.034 97 T CA -2.343 59.743 62.100 -0.023 0.000 1.010 97 T CB 1.780 70.644 68.868 -0.005 0.000 1.068 97 T HN 0.021 nan 8.240 nan 0.000 0.481 98 P HA -0.023 nan 4.420 nan 0.000 0.218 98 P C 1.622 178.922 177.300 -0.001 0.000 1.146 98 P CA 1.283 64.381 63.100 -0.003 0.000 0.820 98 P CB -0.200 31.502 31.700 0.002 0.000 0.778 99 G N -0.852 107.949 108.800 0.002 0.000 2.426 99 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 99 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 99 G C 1.724 176.626 174.900 0.005 0.000 1.156 99 G CA 0.650 45.753 45.100 0.004 0.000 0.802 99 G HN 0.346 nan 8.290 nan 0.000 0.534 100 G N 0.687 109.489 108.800 0.004 0.000 2.443 100 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 100 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 100 G C 1.757 176.660 174.900 0.005 0.000 1.131 100 G CA 0.798 45.903 45.100 0.008 0.000 0.775 100 G HN 0.456 nan 8.290 nan 0.000 0.547 101 K N -0.124 120.275 120.400 -0.003 0.000 2.167 101 K HA 0.012 4.332 4.320 0.000 0.000 0.203 101 K C 2.524 179.122 176.600 -0.003 0.000 1.052 101 K CA 1.136 57.419 56.287 -0.006 0.000 0.956 101 K CB -0.076 32.417 32.500 -0.011 0.000 0.735 101 K HN 0.125 nan 8.250 nan 0.000 0.451 102 T N 1.223 115.776 114.554 -0.000 0.000 2.962 102 T HA -0.061 4.289 4.350 0.000 0.000 0.270 102 T C 1.915 176.617 174.700 0.003 0.000 1.088 102 T CA 0.709 62.810 62.100 0.001 0.000 1.127 102 T CB -0.058 68.811 68.868 0.002 0.000 0.883 102 T HN -0.058 nan 8.240 nan 0.000 0.493 103 V N 1.609 121.526 119.914 0.005 0.000 2.343 103 V HA -0.204 3.916 4.120 0.000 0.000 0.247 103 V C 2.558 178.655 176.094 0.006 0.000 1.051 103 V CA 1.506 63.811 62.300 0.008 0.000 1.036 103 V CB -0.589 31.242 31.823 0.013 0.000 0.654 103 V HN 0.424 nan 8.190 nan 0.000 0.451 104 R N -0.057 120.445 120.500 0.003 0.000 2.132 104 R HA -0.217 4.123 4.340 0.000 0.000 0.233 104 R C 2.327 178.627 176.300 -0.001 0.000 1.125 104 R CA 2.054 58.154 56.100 0.000 0.000 0.914 104 R CB -0.573 29.724 30.300 -0.005 0.000 0.845 104 R HN 0.471 nan 8.270 nan 0.000 0.431 105 R N 0.453 120.952 120.500 -0.002 0.000 2.593 105 R HA -0.245 4.095 4.340 0.000 0.000 0.185 105 R C 1.513 177.813 176.300 -0.001 0.000 0.915 105 R CA 2.050 58.150 56.100 -0.002 0.000 0.597 105 R CB -1.173 29.126 30.300 -0.001 0.000 0.781 105 R HN 0.405 nan 8.270 nan 0.000 0.352 106 S N 0.000 115.700 115.700 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 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517