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 3cc2_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 0.000 174.513 174.600 -0.144 0.000 0.000 34 S CA 0.000 58.156 58.200 -0.074 0.000 0.000 34 S CB 0.000 63.161 63.200 -0.065 0.000 0.000 35 S N 1.744 117.385 115.700 -0.098 0.000 2.650 35 S HA 0.148 4.618 4.470 -0.000 0.000 0.219 35 S C 1.878 176.428 174.600 -0.084 0.000 0.960 35 S CA 0.624 58.746 58.200 -0.129 0.000 0.925 35 S CB -0.155 63.125 63.200 0.134 0.000 0.775 35 S HN 0.682 nan 8.310 nan 0.000 0.525 36 G N 2.657 111.411 108.800 -0.077 0.000 2.509 36 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 36 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 36 G C 1.431 176.299 174.900 -0.053 0.000 1.124 36 G CA 0.340 45.421 45.100 -0.032 0.000 0.776 36 G HN 0.657 nan 8.290 nan 0.000 0.547 37 R N -0.692 119.705 120.500 -0.170 0.000 2.237 37 R HA 0.143 4.483 4.340 -0.000 0.000 0.219 37 R C 1.620 177.904 176.300 -0.026 0.000 1.080 37 R CA 0.769 56.774 56.100 -0.158 0.000 0.995 37 R CB -0.579 29.556 30.300 -0.275 0.000 0.875 37 R HN 0.401 nan 8.270 nan 0.000 0.462 38 F N 1.601 121.597 119.950 0.077 0.000 2.789 38 F HA 0.211 4.738 4.527 0.000 0.000 0.300 38 F C 1.806 177.605 175.800 -0.003 0.000 1.132 38 F CA 0.003 58.072 58.000 0.116 0.000 1.404 38 F CB 0.217 39.360 39.000 0.238 0.000 1.114 38 F HN 0.369 nan 8.300 nan 0.000 0.584 39 G N 1.400 110.291 108.800 0.151 0.000 2.582 39 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.288 39 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.288 39 G C 0.847 175.764 174.900 0.029 0.000 1.247 39 G CA 0.080 45.214 45.100 0.057 0.000 0.972 39 G HN 0.453 nan 8.290 nan 0.000 0.557 40 A N 0.241 123.044 122.820 -0.028 0.000 2.302 40 A HA 0.494 4.814 4.320 -0.000 0.000 0.219 40 A C 1.343 178.853 177.584 -0.123 0.000 1.243 40 A CA 0.961 52.969 52.037 -0.049 0.000 0.856 40 A CB -0.143 18.831 19.000 -0.044 0.000 0.893 40 A HN 0.579 nan 8.150 nan 0.000 0.491 41 R N -2.319 118.038 120.500 -0.239 0.000 2.549 41 R HA 0.519 4.859 4.340 -0.000 0.000 0.267 41 R C -0.087 175.889 176.300 -0.540 0.000 1.045 41 R CA -0.381 55.384 56.100 -0.559 0.000 1.115 41 R CB 0.246 29.894 30.300 -1.087 0.000 1.121 41 R HN 0.431 nan 8.270 nan 0.000 0.543 42 Y N -1.231 119.009 120.300 -0.101 0.000 4.167 42 Y HA -0.329 4.221 4.550 -0.000 0.000 0.343 42 Y C 0.859 176.707 175.900 -0.087 0.000 1.160 42 Y CA 0.767 58.783 58.100 -0.140 0.000 1.963 42 Y CB -1.683 36.602 38.460 -0.292 0.000 0.922 42 Y HN 1.055 nan 8.280 nan 0.000 0.443 43 G N -0.205 108.623 108.800 0.047 0.000 2.707 43 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 43 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 43 G C 0.104 175.034 174.900 0.050 0.000 1.315 43 G CA -0.177 44.945 45.100 0.036 0.000 0.832 43 G HN 0.274 nan 8.290 nan 0.000 0.573 44 R N -0.256 120.266 120.500 0.036 0.000 2.103 44 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 44 R C 2.796 179.120 176.300 0.040 0.000 1.132 44 R CA 2.285 58.408 56.100 0.039 0.000 0.925 44 R CB -0.806 29.510 30.300 0.026 0.000 0.842 44 R HN 0.476 nan 8.270 nan 0.000 0.430 45 V N 0.862 120.793 119.914 0.027 0.000 2.250 45 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 45 V C 2.380 178.486 176.094 0.020 0.000 1.060 45 V CA 2.241 64.553 62.300 0.020 0.000 1.030 45 V CB -0.642 31.188 31.823 0.011 0.000 0.643 45 V HN 0.352 nan 8.190 nan 0.000 0.445 46 S N 0.217 115.925 115.700 0.013 0.000 2.359 46 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 46 S C 2.003 176.625 174.600 0.037 0.000 1.039 46 S CA 2.216 60.410 58.200 -0.011 0.000 1.042 46 S CB -0.414 62.749 63.200 -0.062 0.000 0.915 46 S HN 0.773 nan 8.310 nan 0.000 0.439 47 R N 1.284 121.844 120.500 0.100 0.000 2.193 47 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 47 R C 2.279 178.659 176.300 0.134 0.000 1.055 47 R CA 0.845 57.070 56.100 0.208 0.000 0.995 47 R CB -0.311 30.196 30.300 0.345 0.000 0.893 47 R HN 0.268 nan 8.270 nan 0.000 0.459 48 R N 1.591 122.140 120.500 0.081 0.000 2.066 48 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 48 R C 2.031 178.355 176.300 0.041 0.000 1.131 48 R CA 1.330 57.462 56.100 0.054 0.000 0.955 48 R CB -0.039 30.284 30.300 0.038 0.000 0.851 48 R HN 0.220 nan 8.270 nan 0.000 0.432 49 R N -0.143 120.376 120.500 0.031 0.000 2.115 49 R HA -0.030 4.309 4.340 -0.000 0.000 0.230 49 R C 2.220 178.518 176.300 -0.003 0.000 1.111 49 R CA 1.094 57.200 56.100 0.009 0.000 0.976 49 R CB -0.026 30.271 30.300 -0.004 0.000 0.870 49 R HN 0.119 nan 8.270 nan 0.000 0.445 50 V N 0.767 120.700 119.914 0.032 0.000 2.453 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 50 V C 2.361 178.464 176.094 0.015 0.000 1.048 50 V CA 1.860 64.180 62.300 0.033 0.000 1.049 50 V CB -0.437 31.495 31.823 0.182 0.000 0.672 50 V HN 0.366 nan 8.190 nan 0.000 0.457 51 A N -0.208 122.633 122.820 0.036 0.000 1.855 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 51 A C 2.164 179.755 177.584 0.012 0.000 1.191 51 A CA 1.823 53.871 52.037 0.017 0.000 0.613 51 A CB -0.503 18.514 19.000 0.028 0.000 0.829 51 A HN 0.584 nan 8.150 nan 0.000 0.442 52 E N -0.314 119.895 120.200 0.015 0.000 2.058 52 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 52 E C 1.950 178.562 176.600 0.020 0.000 0.997 52 E CA 1.435 57.846 56.400 0.018 0.000 0.801 52 E CB -0.335 29.376 29.700 0.018 0.000 0.746 52 E HN 0.691 nan 8.360 nan 0.000 0.450 53 I N 1.179 121.745 120.570 -0.006 0.000 2.142 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 53 I C 2.212 178.338 176.117 0.015 0.000 1.078 53 I CA 1.297 62.584 61.300 -0.022 0.000 1.343 53 I CB -0.261 37.644 38.000 -0.158 0.000 1.046 53 I HN 0.091 nan 8.210 nan 0.000 0.405 54 E N -0.044 120.150 120.200 -0.009 0.000 2.268 54 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 54 E C 2.205 178.841 176.600 0.060 0.000 0.995 54 E CA 1.041 57.458 56.400 0.028 0.000 0.836 54 E CB -0.049 29.646 29.700 -0.008 0.000 0.763 54 E HN 0.326 nan 8.360 nan 0.000 0.491 55 S N 1.001 116.728 115.700 0.046 0.000 2.345 55 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 55 S C 2.014 176.659 174.600 0.076 0.000 1.031 55 S CA 1.250 59.478 58.200 0.046 0.000 0.996 55 S CB -0.029 63.189 63.200 0.030 0.000 0.882 55 S HN 0.281 nan 8.310 nan 0.000 0.445 56 E N 0.072 120.331 120.200 0.098 0.000 2.150 56 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 56 E C 2.097 178.855 176.600 0.263 0.000 0.985 56 E CA 1.001 57.488 56.400 0.145 0.000 0.814 56 E CB -0.210 29.569 29.700 0.131 0.000 0.752 56 E HN 0.618 nan 8.360 nan 0.000 0.466 57 M N 0.551 120.316 119.600 0.275 0.000 2.175 57 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 57 M C 0.907 177.478 176.300 0.450 0.000 1.063 57 M CA 1.330 56.887 55.300 0.430 0.000 1.119 57 M CB 0.145 32.958 32.600 0.356 0.000 1.377 57 M HN -0.006 nan 8.290 nan 0.000 0.415 58 N N 0.968 119.806 118.700 0.230 0.000 2.398 58 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 58 N C -0.312 175.209 175.510 0.019 0.000 1.122 58 N CA 0.291 53.422 53.050 0.136 0.000 0.866 58 N CB -0.072 38.460 38.487 0.074 0.000 0.970 58 N HN 0.536 nan 8.380 nan 0.000 0.462 59 E N 0.866 121.026 120.200 -0.066 0.000 2.409 59 E HA 0.014 4.364 4.350 -0.000 0.000 0.257 59 E C -0.467 175.802 176.600 -0.551 0.000 1.150 59 E CA -0.095 56.156 56.400 -0.249 0.000 0.942 59 E CB 0.607 30.180 29.700 -0.212 0.000 0.979 59 E HN 0.076 nan 8.360 nan 0.000 0.447 60 D N 1.564 121.757 120.400 -0.344 0.000 2.390 60 D HA 0.073 4.713 4.640 -0.000 0.000 0.249 60 D C -0.459 175.614 176.300 -0.379 0.000 1.144 60 D CA 0.525 54.365 54.000 -0.266 0.000 0.880 60 D CB 0.445 41.180 40.800 -0.109 0.000 1.182 60 D HN 0.273 nan 8.370 nan 0.000 0.451 61 H N 0.219 119.320 119.070 0.052 0.000 2.489 61 H HA 0.455 5.011 4.556 0.000 0.000 0.343 61 H C -0.285 175.072 175.328 0.048 0.000 1.086 61 H CA -0.831 55.233 56.048 0.025 0.000 1.198 61 H CB 1.639 31.395 29.762 -0.010 0.000 1.490 61 H HN 0.332 nan 8.280 nan 0.000 0.504 62 A N 2.341 125.244 122.820 0.139 0.000 2.396 62 A HA 0.150 4.470 4.320 -0.000 0.000 0.279 62 A C 0.769 178.405 177.584 0.087 0.000 1.165 62 A CA -0.378 51.709 52.037 0.083 0.000 0.824 62 A CB -0.420 18.601 19.000 0.036 0.000 1.100 62 A HN 0.841 nan 8.150 nan 0.000 0.516 63 C N 5.478 124.842 119.300 0.106 0.000 2.634 63 C HA 0.273 4.733 4.460 -0.000 0.000 0.418 63 C C -0.750 174.217 174.990 -0.037 0.000 1.373 63 C CA -1.038 58.040 59.018 0.100 0.000 1.756 63 C CB -0.181 27.657 27.740 0.163 0.000 2.589 63 C HN 0.779 nan 8.230 nan 0.000 0.602 64 P HA -0.049 nan 4.420 nan 0.000 0.219 64 P C 1.103 178.230 177.300 -0.289 0.000 1.150 64 P CA 1.177 64.133 63.100 -0.241 0.000 0.814 64 P CB 0.095 31.575 31.700 -0.366 0.000 0.787 65 N N -0.551 117.909 118.700 -0.400 0.000 2.093 65 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 65 N C 1.345 176.742 175.510 -0.187 0.000 1.062 65 N CA 1.435 54.213 53.050 -0.453 0.000 0.854 65 N CB -0.988 37.146 38.487 -0.587 0.000 1.043 65 N HN 0.175 nan 8.380 nan 0.000 0.438 66 C N -2.617 116.643 119.300 -0.066 0.000 2.939 66 C HA 0.688 5.148 4.460 -0.000 0.000 0.149 66 C C 1.780 176.773 174.990 0.005 0.000 2.889 66 C CA 0.501 59.534 59.018 0.025 0.000 1.771 66 C CB -0.454 27.395 27.740 0.182 0.000 2.125 66 C HN 0.473 nan 8.230 nan 0.000 0.219 67 G N -0.797 108.023 108.800 0.034 0.000 3.934 67 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 67 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 67 G C -0.364 174.538 174.900 0.004 0.000 1.126 67 G CA -0.027 45.076 45.100 0.005 0.000 0.877 67 G HN 0.609 nan 8.290 nan 0.000 0.556 68 E N 1.578 121.783 120.200 0.009 0.000 2.373 68 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 68 E C -0.350 176.261 176.600 0.018 0.000 1.032 68 E CA -0.164 56.213 56.400 -0.038 0.000 0.889 68 E CB 0.682 30.291 29.700 -0.153 0.000 0.984 68 E HN 0.028 nan 8.360 nan 0.000 0.425 69 D N 3.738 124.136 120.400 -0.003 0.000 2.671 69 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 69 D C 0.115 176.441 176.300 0.043 0.000 1.102 69 D CA 0.294 54.307 54.000 0.022 0.000 1.044 69 D CB 0.103 40.896 40.800 -0.012 0.000 1.113 69 D HN 0.204 nan 8.370 nan 0.000 0.480 70 R N 0.175 120.736 120.500 0.102 0.000 2.616 70 R HA 0.173 4.513 4.340 -0.000 0.000 0.427 70 R C -0.369 176.060 176.300 0.214 0.000 1.030 70 R CA -0.258 55.924 56.100 0.136 0.000 1.133 70 R CB 1.337 31.721 30.300 0.140 0.000 1.444 70 R HN -0.006 nan 8.270 nan 0.000 0.578 71 V N 2.078 122.154 119.914 0.270 0.000 2.432 71 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 71 V C -0.062 176.290 176.094 0.430 0.000 1.043 71 V CA -0.146 62.382 62.300 0.380 0.000 0.925 71 V CB 1.518 33.620 31.823 0.465 0.000 0.985 71 V HN 0.108 nan 8.190 nan 0.000 0.466 72 D N 3.236 123.865 120.400 0.382 0.000 2.419 72 D HA 0.384 5.024 4.640 -0.000 0.000 0.234 72 D C -0.230 176.223 176.300 0.255 0.000 1.014 72 D CA -0.726 53.480 54.000 0.343 0.000 0.919 72 D CB 2.025 42.926 40.800 0.169 0.000 1.366 72 D HN 0.320 nan 8.370 nan 0.000 0.490 73 R N 0.959 121.467 120.500 0.013 0.000 2.390 73 R HA 0.075 4.415 4.340 -0.000 0.000 0.291 73 R C 0.446 176.517 176.300 -0.382 0.000 1.070 73 R CA -0.102 55.611 56.100 -0.646 0.000 1.014 73 R CB 0.695 30.535 30.300 -0.767 0.000 1.007 73 R HN 0.333 nan 8.270 nan 0.000 0.466 74 Q N 1.524 121.050 119.800 -0.456 0.000 2.378 74 Q HA 0.250 4.590 4.340 -0.000 0.000 0.229 74 Q C 0.463 176.302 176.000 -0.268 0.000 0.882 74 Q CA 0.598 56.237 55.803 -0.273 0.000 0.936 74 Q CB 1.638 30.244 28.738 -0.221 0.000 1.092 74 Q HN 0.898 nan 8.270 nan 0.000 0.535 75 G N -0.555 108.019 108.800 -0.377 0.000 2.341 75 G HA2 0.112 4.072 3.960 -0.000 0.000 0.299 75 G HA3 0.112 4.072 3.960 -0.000 0.000 0.299 75 G C -1.253 173.429 174.900 -0.363 0.000 1.274 75 G CA -0.762 44.165 45.100 -0.288 0.000 0.853 75 G HN -0.174 nan 8.290 nan 0.000 0.493 76 T N 1.350 115.752 114.554 -0.254 0.000 2.751 76 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 76 T C 1.553 176.081 174.700 -0.287 0.000 0.941 76 T CA 2.060 64.004 62.100 -0.259 0.000 1.192 76 T CB 0.000 68.766 68.868 -0.170 0.000 0.883 76 T HN 2.267 nan 8.240 nan 0.000 0.534 77 G N 3.848 112.440 108.800 -0.347 0.000 2.162 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 77 G C 0.146 174.846 174.900 -0.333 0.000 0.976 77 G CA -0.241 44.724 45.100 -0.224 0.000 0.655 77 G HN 0.722 nan 8.290 nan 0.000 0.533 78 I N -0.289 119.910 120.570 -0.618 0.000 2.362 78 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 78 I C -0.172 175.370 176.117 -0.958 0.000 0.994 78 I CA -0.959 59.990 61.300 -0.585 0.000 1.158 78 I CB 0.903 38.680 38.000 -0.372 0.000 1.315 78 I HN 0.090 nan 8.210 nan 0.000 0.451 79 W N 5.018 125.969 121.300 -0.581 0.000 2.761 79 W HA 0.670 5.330 4.660 -0.000 0.000 0.340 79 W C -0.317 175.878 176.519 -0.539 0.000 1.072 79 W CA -0.524 56.416 57.345 -0.675 0.000 1.215 79 W CB 1.449 30.208 29.460 -1.168 0.000 1.420 79 W HN 0.336 nan 8.180 nan 0.000 0.519 80 Q N 1.737 121.558 119.800 0.036 0.000 2.340 80 Q HA 0.460 4.800 4.340 -0.000 0.000 0.276 80 Q C -1.461 174.698 176.000 0.265 0.000 1.048 80 Q CA -0.715 55.172 55.803 0.140 0.000 0.832 80 Q CB 2.319 31.082 28.738 0.042 0.000 1.373 80 Q HN 0.699 nan 8.270 nan 0.000 0.409 81 C N 2.856 122.353 119.300 0.327 0.000 2.394 81 C HA 0.362 4.822 4.460 -0.000 0.000 0.362 81 C C 1.741 176.869 174.990 0.230 0.000 1.268 81 C CA 0.323 59.529 59.018 0.313 0.000 1.828 81 C CB -0.294 27.661 27.740 0.359 0.000 2.442 81 C HN 0.959 nan 8.230 nan 0.000 0.549 82 S N 4.403 120.228 115.700 0.209 0.000 2.481 82 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 82 S C 1.388 176.111 174.600 0.205 0.000 0.996 82 S CA 0.861 59.163 58.200 0.169 0.000 0.942 82 S CB -0.426 62.858 63.200 0.141 0.000 0.768 82 S HN 0.947 nan 8.310 nan 0.000 0.520 83 Y N 2.573 122.927 120.300 0.090 0.000 2.144 83 Y HA 0.001 4.551 4.550 -0.000 0.000 0.279 83 Y C 2.731 178.675 175.900 0.073 0.000 1.099 83 Y CA 0.930 59.072 58.100 0.071 0.000 1.087 83 Y CB -0.959 37.540 38.460 0.064 0.000 1.007 83 Y HN 0.495 nan 8.280 nan 0.000 0.482 84 C N -0.488 118.794 119.300 -0.030 0.000 2.618 84 C HA 0.275 4.735 4.460 -0.000 0.000 0.264 84 C C 0.640 175.646 174.990 0.027 0.000 1.334 84 C CA 0.245 59.187 59.018 -0.127 0.000 1.731 84 C CB -0.655 27.042 27.740 -0.071 0.000 1.852 84 C HN 0.679 nan 8.230 nan 0.000 0.566 85 D N -2.296 118.169 120.400 0.108 0.000 2.911 85 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 85 D C -0.113 176.305 176.300 0.198 0.000 1.041 85 D CA 1.370 55.445 54.000 0.125 0.000 1.013 85 D CB -1.996 38.845 40.800 0.068 0.000 1.093 85 D HN 0.724 nan 8.370 nan 0.000 0.431 86 Y N 2.177 122.546 120.300 0.115 0.000 2.745 86 Y HA 0.125 4.675 4.550 0.000 0.000 0.335 86 Y C 0.651 176.723 175.900 0.288 0.000 1.212 86 Y CA 0.450 58.648 58.100 0.162 0.000 1.535 86 Y CB 0.291 38.830 38.460 0.132 0.000 1.220 86 Y HN -0.127 nan 8.280 nan 0.000 0.531 87 K N 7.851 128.171 120.400 -0.134 0.000 2.235 87 K HA 0.490 4.810 4.320 -0.000 0.000 0.266 87 K C -1.477 174.976 176.600 -0.245 0.000 0.980 87 K CA -0.556 55.655 56.287 -0.126 0.000 0.849 87 K CB 0.602 33.057 32.500 -0.076 0.000 1.098 87 K HN 0.605 nan 8.250 nan 0.000 0.445 88 F N -0.671 119.078 119.950 -0.334 0.000 2.685 88 F HA 0.481 5.008 4.527 -0.000 0.000 0.315 88 F C -0.513 175.283 175.800 -0.006 0.000 1.126 88 F CA -1.180 56.667 58.000 -0.255 0.000 0.950 88 F CB 1.011 39.789 39.000 -0.370 0.000 1.360 88 F HN 0.355 nan 8.300 nan 0.000 0.469 89 T N -0.704 113.921 114.554 0.118 0.000 2.882 89 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 89 T C -0.122 174.711 174.700 0.222 0.000 0.992 89 T CA 0.134 62.288 62.100 0.090 0.000 1.076 89 T CB 1.129 70.041 68.868 0.074 0.000 0.961 89 T HN 1.344 nan 8.240 nan 0.000 0.490 90 G N 0.797 109.744 108.800 0.244 0.000 2.846 90 G HA2 0.712 4.672 3.960 -0.000 0.000 0.299 90 G HA3 0.712 4.672 3.960 -0.000 0.000 0.299 90 G C 0.032 175.051 174.900 0.199 0.000 1.242 90 G CA -0.498 44.722 45.100 0.201 0.000 0.800 90 G HN 0.974 nan 8.290 nan 0.000 0.538 91 G N -0.743 108.147 108.800 0.151 0.000 2.653 91 G HA2 0.392 4.352 3.960 -0.000 0.000 0.265 91 G HA3 0.392 4.352 3.960 -0.000 0.000 0.265 91 G C 1.106 176.076 174.900 0.117 0.000 1.237 91 G CA 0.787 45.943 45.100 0.093 0.000 0.946 91 G HN 0.603 nan 8.290 nan 0.000 0.522 92 S N -1.114 114.499 115.700 -0.146 0.000 2.387 92 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 92 S C 1.363 175.639 174.600 -0.539 0.000 1.026 92 S CA 1.257 59.157 58.200 -0.500 0.000 0.972 92 S CB -0.243 62.400 63.200 -0.928 0.000 0.814 92 S HN 0.599 nan 8.310 nan 0.000 0.477 93 Y N 0.470 120.907 120.300 0.229 0.000 2.471 93 Y HA 0.408 4.958 4.550 -0.000 0.000 0.249 93 Y C 0.127 176.255 175.900 0.380 0.000 1.116 93 Y CA -0.590 57.677 58.100 0.278 0.000 1.240 93 Y CB 0.529 39.078 38.460 0.148 0.000 1.251 93 Y HN -0.051 nan 8.280 nan 0.000 0.527 94 K N 1.123 121.716 120.400 0.323 0.000 2.426 94 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 94 K C -2.431 173.844 176.600 -0.541 0.000 0.941 94 K CA -2.089 54.114 56.287 -0.140 0.000 0.808 94 K CB 2.333 34.780 32.500 -0.089 0.000 1.265 94 K HN -0.349 nan 8.250 nan 0.000 0.432 95 P HA -0.110 nan 4.420 nan 0.000 0.222 95 P C -0.633 176.390 177.300 -0.463 0.000 1.153 95 P CA 1.113 63.339 63.100 -1.456 0.000 0.798 95 P CB 0.506 31.387 31.700 -1.365 0.000 0.796 96 E N -0.335 119.678 120.200 -0.311 0.000 2.256 96 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 96 E C -0.267 176.288 176.600 -0.077 0.000 0.877 96 E CA -0.582 55.744 56.400 -0.125 0.000 0.757 96 E CB 2.016 31.660 29.700 -0.093 0.000 1.183 96 E HN -0.024 nan 8.360 nan 0.000 0.418 97 T N -0.831 113.705 114.554 -0.030 0.000 2.952 97 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 97 T C -2.138 172.561 174.700 -0.002 0.000 1.024 97 T CA -2.143 59.953 62.100 -0.007 0.000 1.029 97 T CB 1.730 70.603 68.868 0.007 0.000 1.094 97 T HN 0.033 nan 8.240 nan 0.000 0.515 98 P HA 0.053 nan 4.420 nan 0.000 0.218 98 P C 1.726 179.030 177.300 0.006 0.000 1.148 98 P CA 1.052 64.156 63.100 0.006 0.000 0.822 98 P CB -0.293 31.413 31.700 0.011 0.000 0.784 99 G N -0.384 108.421 108.800 0.009 0.000 2.394 99 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 99 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 99 G C 1.762 176.667 174.900 0.009 0.000 1.165 99 G CA 0.793 45.898 45.100 0.009 0.000 0.784 99 G HN 0.345 nan 8.290 nan 0.000 0.535 100 G N 0.640 109.445 108.800 0.009 0.000 2.422 100 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 100 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 100 G C 1.758 176.662 174.900 0.005 0.000 1.140 100 G CA 0.858 45.964 45.100 0.011 0.000 0.775 100 G HN 0.464 nan 8.290 nan 0.000 0.545 101 K N -0.083 120.317 120.400 0.000 0.000 2.288 101 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 101 K C 2.505 179.105 176.600 -0.001 0.000 1.048 101 K CA 1.136 57.421 56.287 -0.004 0.000 0.956 101 K CB -0.028 32.468 32.500 -0.006 0.000 0.746 101 K HN 0.181 nan 8.250 nan 0.000 0.461 102 T N 0.779 115.334 114.554 0.002 0.000 2.896 102 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 102 T C 1.972 176.674 174.700 0.003 0.000 1.050 102 T CA 0.703 62.805 62.100 0.002 0.000 1.140 102 T CB -0.013 68.858 68.868 0.004 0.000 0.877 102 T HN -0.077 nan 8.240 nan 0.000 0.457 103 V N 2.090 122.006 119.914 0.005 0.000 2.252 103 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 103 V C 2.557 178.653 176.094 0.003 0.000 1.056 103 V CA 1.857 64.160 62.300 0.006 0.000 1.022 103 V CB -0.673 31.156 31.823 0.010 0.000 0.641 103 V HN 0.430 nan 8.190 nan 0.000 0.445 104 R N -0.360 120.141 120.500 0.001 0.000 2.112 104 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 104 R C 2.464 178.762 176.300 -0.003 0.000 1.137 104 R CA 1.980 58.078 56.100 -0.002 0.000 0.944 104 R CB -0.514 29.782 30.300 -0.007 0.000 0.857 104 R HN 0.511 nan 8.270 nan 0.000 0.435 105 R N 0.916 121.415 120.500 -0.003 0.000 2.205 105 R HA -0.130 4.210 4.340 -0.000 0.000 0.221 105 R C 1.496 177.795 176.300 -0.001 0.000 1.101 105 R CA 1.823 57.921 56.100 -0.002 0.000 0.869 105 R CB -0.736 29.563 30.300 -0.001 0.000 0.815 105 R HN 0.299 nan 8.270 nan 0.000 0.434 106 S N 0.000 115.700 115.700 -0.000 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.200 58.200 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517