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 3cc7_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 0.000 174.516 174.600 -0.140 0.000 0.000 34 S CA 0.000 58.157 58.200 -0.072 0.000 0.000 34 S CB 0.000 63.164 63.200 -0.060 0.000 0.000 35 S N 1.524 117.155 115.700 -0.115 0.000 2.614 35 S HA 0.371 4.841 4.470 -0.000 0.000 0.230 35 S C 1.693 176.219 174.600 -0.124 0.000 0.952 35 S CA 0.296 58.380 58.200 -0.195 0.000 0.949 35 S CB 0.137 63.363 63.200 0.043 0.000 0.786 35 S HN 0.748 nan 8.310 nan 0.000 0.478 36 G N 2.694 111.439 108.800 -0.092 0.000 2.509 36 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 36 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 36 G C 1.446 176.321 174.900 -0.042 0.000 1.124 36 G CA 0.404 45.482 45.100 -0.036 0.000 0.776 36 G HN 0.631 nan 8.290 nan 0.000 0.547 37 R N -0.624 119.787 120.500 -0.148 0.000 2.189 37 R HA 0.115 4.455 4.340 -0.000 0.000 0.223 37 R C 1.631 177.966 176.300 0.059 0.000 1.092 37 R CA 0.869 56.899 56.100 -0.116 0.000 0.989 37 R CB -0.566 29.590 30.300 -0.240 0.000 0.876 37 R HN 0.413 nan 8.270 nan 0.000 0.457 38 F N 1.382 121.384 119.950 0.087 0.000 2.789 38 F HA 0.213 4.740 4.527 0.000 0.000 0.300 38 F C 1.806 177.608 175.800 0.002 0.000 1.132 38 F CA -0.098 57.986 58.000 0.140 0.000 1.404 38 F CB 0.273 39.436 39.000 0.272 0.000 1.114 38 F HN 0.395 nan 8.300 nan 0.000 0.584 39 G N 1.436 110.333 108.800 0.161 0.000 2.596 39 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.295 39 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.295 39 G C 0.721 175.636 174.900 0.024 0.000 1.240 39 G CA 0.052 45.187 45.100 0.057 0.000 0.985 39 G HN 0.463 nan 8.290 nan 0.000 0.555 40 A N 0.313 123.112 122.820 -0.034 0.000 2.411 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.251 40 A C 1.225 178.728 177.584 -0.135 0.000 1.317 40 A CA 0.796 52.800 52.037 -0.055 0.000 0.904 40 A CB -0.170 18.802 19.000 -0.046 0.000 0.993 40 A HN 0.555 nan 8.150 nan 0.000 0.504 41 R N -2.297 118.049 120.500 -0.256 0.000 2.758 41 R HA 0.565 4.905 4.340 -0.000 0.000 0.265 41 R C -0.143 175.822 176.300 -0.558 0.000 1.016 41 R CA -0.610 55.138 56.100 -0.587 0.000 1.040 41 R CB 0.451 30.055 30.300 -1.161 0.000 1.152 41 R HN 0.425 nan 8.270 nan 0.000 0.503 42 Y N -1.153 119.092 120.300 -0.092 0.000 4.167 42 Y HA -0.326 4.224 4.550 -0.000 0.000 0.343 42 Y C 0.827 176.686 175.900 -0.069 0.000 1.160 42 Y CA 0.721 58.746 58.100 -0.124 0.000 1.963 42 Y CB -1.654 36.650 38.460 -0.262 0.000 0.922 42 Y HN 1.045 nan 8.280 nan 0.000 0.443 43 G N -0.100 108.734 108.800 0.057 0.000 2.699 43 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 43 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 43 G C 0.129 175.066 174.900 0.062 0.000 1.301 43 G CA -0.172 44.955 45.100 0.045 0.000 0.816 43 G HN 0.298 nan 8.290 nan 0.000 0.595 44 R N -0.144 120.382 120.500 0.044 0.000 2.127 44 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 44 R C 2.782 179.112 176.300 0.050 0.000 1.125 44 R CA 2.347 58.474 56.100 0.045 0.000 0.904 44 R CB -0.946 29.372 30.300 0.031 0.000 0.831 44 R HN 0.490 nan 8.270 nan 0.000 0.431 45 V N 1.008 120.945 119.914 0.037 0.000 2.233 45 V HA -0.348 3.772 4.120 -0.000 0.000 0.252 45 V C 2.430 178.546 176.094 0.036 0.000 1.063 45 V CA 2.313 64.632 62.300 0.031 0.000 1.032 45 V CB -0.654 31.181 31.823 0.020 0.000 0.645 45 V HN 0.391 nan 8.190 nan 0.000 0.446 46 S N 0.066 115.788 115.700 0.037 0.000 2.365 46 S HA -0.263 4.207 4.470 -0.000 0.000 0.221 46 S C 1.952 176.601 174.600 0.080 0.000 1.037 46 S CA 2.237 60.451 58.200 0.024 0.000 1.060 46 S CB -0.446 62.749 63.200 -0.009 0.000 0.974 46 S HN 0.784 nan 8.310 nan 0.000 0.427 47 R N 1.182 121.773 120.500 0.152 0.000 2.276 47 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 47 R C 2.175 178.566 176.300 0.153 0.000 1.017 47 R CA 0.822 57.080 56.100 0.264 0.000 1.010 47 R CB -0.200 30.343 30.300 0.404 0.000 0.900 47 R HN 0.266 nan 8.270 nan 0.000 0.469 48 R N 1.314 121.871 120.500 0.095 0.000 2.075 48 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 48 R C 1.973 178.299 176.300 0.043 0.000 1.114 48 R CA 0.889 57.025 56.100 0.060 0.000 0.972 48 R CB 0.063 30.390 30.300 0.045 0.000 0.869 48 R HN 0.180 nan 8.270 nan 0.000 0.437 49 R N -0.152 120.370 120.500 0.037 0.000 2.148 49 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 49 R C 2.148 178.448 176.300 -0.000 0.000 1.088 49 R CA 0.848 56.957 56.100 0.015 0.000 0.985 49 R CB 0.057 30.360 30.300 0.006 0.000 0.880 49 R HN 0.105 nan 8.270 nan 0.000 0.451 50 V N 0.747 120.679 119.914 0.030 0.000 2.379 50 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 50 V C 2.364 178.456 176.094 -0.003 0.000 1.044 50 V CA 1.934 64.248 62.300 0.023 0.000 1.036 50 V CB -0.424 31.498 31.823 0.166 0.000 0.664 50 V HN 0.369 nan 8.190 nan 0.000 0.453 51 A N -0.371 122.460 122.820 0.018 0.000 1.902 51 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 51 A C 2.128 179.713 177.584 0.001 0.000 1.181 51 A CA 1.925 53.961 52.037 -0.002 0.000 0.623 51 A CB -0.401 18.607 19.000 0.012 0.000 0.818 51 A HN 0.634 nan 8.150 nan 0.000 0.443 52 E N -0.227 119.977 120.200 0.008 0.000 2.006 52 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 52 E C 1.919 178.529 176.600 0.016 0.000 0.993 52 E CA 1.271 57.679 56.400 0.014 0.000 0.808 52 E CB -0.339 29.371 29.700 0.017 0.000 0.764 52 E HN 0.637 nan 8.360 nan 0.000 0.449 53 I N 1.509 122.073 120.570 -0.009 0.000 2.194 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 53 I C 2.239 178.359 176.117 0.005 0.000 1.093 53 I CA 1.399 62.684 61.300 -0.025 0.000 1.355 53 I CB -0.322 37.582 38.000 -0.161 0.000 1.046 53 I HN 0.163 nan 8.210 nan 0.000 0.413 54 E N -0.261 119.929 120.200 -0.017 0.000 2.216 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 54 E C 2.236 178.867 176.600 0.052 0.000 0.988 54 E CA 1.052 57.460 56.400 0.014 0.000 0.834 54 E CB -0.012 29.672 29.700 -0.028 0.000 0.772 54 E HN 0.356 nan 8.360 nan 0.000 0.479 55 S N 1.240 116.964 115.700 0.039 0.000 2.338 55 S HA -0.222 4.248 4.470 -0.000 0.000 0.218 55 S C 2.027 176.673 174.600 0.077 0.000 1.032 55 S CA 1.439 59.664 58.200 0.043 0.000 0.999 55 S CB -0.091 63.125 63.200 0.026 0.000 0.905 55 S HN 0.261 nan 8.310 nan 0.000 0.439 56 E N -0.049 120.208 120.200 0.096 0.000 2.204 56 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 56 E C 2.057 178.818 176.600 0.267 0.000 0.990 56 E CA 1.094 57.580 56.400 0.144 0.000 0.821 56 E CB -0.199 29.577 29.700 0.126 0.000 0.750 56 E HN 0.655 nan 8.360 nan 0.000 0.477 57 M N 0.341 120.104 119.600 0.271 0.000 2.200 57 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 57 M C 0.879 177.445 176.300 0.444 0.000 1.066 57 M CA 1.275 56.828 55.300 0.421 0.000 1.127 57 M CB 0.211 33.015 32.600 0.340 0.000 1.379 57 M HN -0.024 nan 8.290 nan 0.000 0.420 58 N N 1.148 119.991 118.700 0.239 0.000 2.398 58 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 58 N C -0.341 175.206 175.510 0.061 0.000 1.122 58 N CA 0.263 53.406 53.050 0.155 0.000 0.866 58 N CB -0.074 38.461 38.487 0.080 0.000 0.970 58 N HN 0.516 nan 8.380 nan 0.000 0.462 59 E N 0.715 120.909 120.200 -0.011 0.000 2.409 59 E HA 0.007 4.357 4.350 -0.000 0.000 0.257 59 E C -0.458 175.830 176.600 -0.520 0.000 1.150 59 E CA -0.054 56.200 56.400 -0.243 0.000 0.942 59 E CB 0.619 30.160 29.700 -0.265 0.000 0.979 59 E HN 0.106 nan 8.360 nan 0.000 0.447 60 D N 1.634 121.823 120.400 -0.352 0.000 2.383 60 D HA 0.061 4.701 4.640 -0.000 0.000 0.252 60 D C -0.521 175.544 176.300 -0.391 0.000 1.166 60 D CA 0.561 54.410 54.000 -0.252 0.000 0.879 60 D CB 0.419 41.152 40.800 -0.111 0.000 1.164 60 D HN 0.277 nan 8.370 nan 0.000 0.462 61 H N 0.395 119.501 119.070 0.061 0.000 2.489 61 H HA 0.408 4.964 4.556 0.000 0.000 0.343 61 H C -0.270 175.094 175.328 0.060 0.000 1.086 61 H CA -0.797 55.275 56.048 0.040 0.000 1.198 61 H CB 1.707 31.478 29.762 0.015 0.000 1.490 61 H HN 0.340 nan 8.280 nan 0.000 0.504 62 A N 2.539 125.449 122.820 0.150 0.000 2.444 62 A HA 0.137 4.457 4.320 -0.000 0.000 0.273 62 A C 0.844 178.488 177.584 0.099 0.000 1.136 62 A CA -0.355 51.738 52.037 0.094 0.000 0.799 62 A CB -0.547 18.482 19.000 0.048 0.000 1.081 62 A HN 0.839 nan 8.150 nan 0.000 0.509 63 C N 5.565 124.936 119.300 0.118 0.000 2.634 63 C HA 0.286 4.746 4.460 -0.000 0.000 0.418 63 C C -0.692 174.287 174.990 -0.018 0.000 1.373 63 C CA -1.086 57.996 59.018 0.107 0.000 1.756 63 C CB -0.146 27.700 27.740 0.176 0.000 2.589 63 C HN 0.781 nan 8.230 nan 0.000 0.602 64 P HA -0.062 nan 4.420 nan 0.000 0.217 64 P C 1.120 178.274 177.300 -0.242 0.000 1.150 64 P CA 1.306 64.281 63.100 -0.208 0.000 0.832 64 P CB 0.075 31.581 31.700 -0.325 0.000 0.787 65 N N -0.560 117.941 118.700 -0.332 0.000 2.054 65 N HA -0.103 4.636 4.740 -0.000 0.000 0.193 65 N C 1.450 176.865 175.510 -0.159 0.000 1.066 65 N CA 1.432 54.252 53.050 -0.383 0.000 0.853 65 N CB -1.200 37.004 38.487 -0.473 0.000 1.048 65 N HN 0.215 nan 8.380 nan 0.000 0.431 66 C N -2.356 116.916 119.300 -0.045 0.000 2.939 66 C HA 0.652 5.112 4.460 -0.000 0.000 0.149 66 C C 1.836 176.848 174.990 0.037 0.000 2.889 66 C CA 0.600 59.648 59.018 0.051 0.000 1.771 66 C CB -0.427 27.455 27.740 0.236 0.000 2.125 66 C HN 0.465 nan 8.230 nan 0.000 0.219 67 G N -0.963 107.880 108.800 0.072 0.000 3.584 67 G HA2 0.297 4.257 3.960 -0.000 0.000 0.201 67 G HA3 0.297 4.257 3.960 -0.000 0.000 0.201 67 G C -0.254 174.662 174.900 0.026 0.000 1.176 67 G CA -0.028 45.090 45.100 0.031 0.000 0.902 67 G HN 0.644 nan 8.290 nan 0.000 0.678 68 E N 1.783 122.003 120.200 0.033 0.000 2.392 68 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 68 E C -0.394 176.226 176.600 0.034 0.000 1.024 68 E CA -0.047 56.342 56.400 -0.019 0.000 0.903 68 E CB 0.685 30.302 29.700 -0.138 0.000 0.963 68 E HN 0.037 nan 8.360 nan 0.000 0.432 69 D N 3.507 123.914 120.400 0.011 0.000 2.671 69 D HA 0.031 4.671 4.640 -0.000 0.000 0.228 69 D C 0.014 176.348 176.300 0.057 0.000 1.102 69 D CA 0.312 54.332 54.000 0.033 0.000 1.044 69 D CB 0.038 40.834 40.800 -0.006 0.000 1.113 69 D HN 0.211 nan 8.370 nan 0.000 0.480 70 R N 0.191 120.761 120.500 0.116 0.000 2.690 70 R HA 0.206 4.546 4.340 -0.000 0.000 0.419 70 R C -0.498 175.939 176.300 0.228 0.000 1.090 70 R CA -0.271 55.919 56.100 0.150 0.000 1.064 70 R CB 1.229 31.620 30.300 0.151 0.000 1.391 70 R HN -0.027 nan 8.270 nan 0.000 0.586 71 V N 1.837 121.921 119.914 0.283 0.000 2.394 71 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 71 V C -0.281 176.078 176.094 0.443 0.000 1.031 71 V CA -0.424 62.111 62.300 0.391 0.000 0.881 71 V CB 1.610 33.711 31.823 0.464 0.000 0.982 71 V HN 0.182 nan 8.190 nan 0.000 0.451 72 D N 3.652 124.285 120.400 0.388 0.000 2.457 72 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 72 D C -0.204 176.221 176.300 0.209 0.000 1.041 72 D CA -0.735 53.462 54.000 0.329 0.000 0.861 72 D CB 2.158 43.055 40.800 0.162 0.000 1.394 72 D HN 0.352 nan 8.370 nan 0.000 0.473 73 R N 0.987 121.452 120.500 -0.059 0.000 2.491 73 R HA 0.027 4.367 4.340 -0.000 0.000 0.283 73 R C 0.610 176.643 176.300 -0.445 0.000 1.072 73 R CA 0.068 55.690 56.100 -0.797 0.000 1.048 73 R CB 0.595 30.342 30.300 -0.923 0.000 0.983 73 R HN 0.330 nan 8.270 nan 0.000 0.450 74 Q N 1.723 121.220 119.800 -0.505 0.000 2.378 74 Q HA 0.246 4.586 4.340 -0.000 0.000 0.229 74 Q C 0.436 176.270 176.000 -0.277 0.000 0.882 74 Q CA 0.736 56.362 55.803 -0.294 0.000 0.936 74 Q CB 1.685 30.283 28.738 -0.233 0.000 1.092 74 Q HN 0.883 nan 8.270 nan 0.000 0.535 75 G N -0.497 108.076 108.800 -0.377 0.000 2.427 75 G HA2 0.162 4.122 3.960 -0.000 0.000 0.306 75 G HA3 0.162 4.122 3.960 -0.000 0.000 0.306 75 G C -1.258 173.440 174.900 -0.337 0.000 1.280 75 G CA -0.715 44.218 45.100 -0.278 0.000 0.837 75 G HN -0.166 nan 8.290 nan 0.000 0.482 76 T N 1.321 115.737 114.554 -0.231 0.000 2.759 76 T HA 0.402 4.752 4.350 -0.000 0.000 0.273 76 T C 1.524 176.068 174.700 -0.259 0.000 0.938 76 T CA 1.914 63.876 62.100 -0.231 0.000 1.197 76 T CB 0.005 68.781 68.868 -0.152 0.000 0.887 76 T HN 2.230 nan 8.240 nan 0.000 0.540 77 G N 3.734 112.345 108.800 -0.315 0.000 2.159 77 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 77 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 77 G C 0.141 174.875 174.900 -0.276 0.000 0.977 77 G CA -0.334 44.652 45.100 -0.191 0.000 0.652 77 G HN 0.708 nan 8.290 nan 0.000 0.531 78 I N -0.231 120.010 120.570 -0.548 0.000 2.354 78 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 78 I C -0.060 175.523 176.117 -0.889 0.000 0.989 78 I CA -0.939 60.047 61.300 -0.522 0.000 1.188 78 I CB 0.900 38.695 38.000 -0.342 0.000 1.342 78 I HN 0.099 nan 8.210 nan 0.000 0.457 79 W N 4.679 125.639 121.300 -0.565 0.000 2.882 79 W HA 0.688 5.348 4.660 -0.000 0.000 0.345 79 W C -0.409 175.798 176.519 -0.519 0.000 1.125 79 W CA -0.513 56.448 57.345 -0.640 0.000 1.167 79 W CB 1.385 30.213 29.460 -1.053 0.000 1.431 79 W HN 0.320 nan 8.180 nan 0.000 0.543 80 Q N 1.118 120.960 119.800 0.070 0.000 2.391 80 Q HA 0.453 4.793 4.340 -0.000 0.000 0.279 80 Q C -1.533 174.653 176.000 0.310 0.000 1.028 80 Q CA -0.738 55.180 55.803 0.191 0.000 0.836 80 Q CB 2.343 31.127 28.738 0.076 0.000 1.414 80 Q HN 0.712 nan 8.270 nan 0.000 0.397 81 C N 2.834 122.349 119.300 0.358 0.000 2.373 81 C HA 0.384 4.844 4.460 -0.000 0.000 0.354 81 C C 1.650 176.784 174.990 0.241 0.000 1.249 81 C CA 0.304 59.516 59.018 0.323 0.000 1.784 81 C CB -0.419 27.527 27.740 0.343 0.000 2.408 81 C HN 0.910 nan 8.230 nan 0.000 0.542 82 S N 4.276 120.107 115.700 0.219 0.000 2.547 82 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 82 S C 1.206 175.938 174.600 0.221 0.000 0.980 82 S CA 0.786 59.093 58.200 0.178 0.000 0.941 82 S CB -0.387 62.900 63.200 0.145 0.000 0.763 82 S HN 0.959 nan 8.310 nan 0.000 0.532 83 Y N 2.315 122.670 120.300 0.092 0.000 2.226 83 Y HA 0.106 4.656 4.550 -0.000 0.000 0.281 83 Y C 2.613 178.556 175.900 0.071 0.000 1.107 83 Y CA 0.492 58.635 58.100 0.071 0.000 1.109 83 Y CB -0.866 37.632 38.460 0.063 0.000 1.047 83 Y HN 0.454 nan 8.280 nan 0.000 0.494 84 C N 0.034 119.273 119.300 -0.102 0.000 2.626 84 C HA 0.279 4.739 4.460 -0.000 0.000 0.266 84 C C 0.439 175.427 174.990 -0.002 0.000 1.317 84 C CA 0.318 59.216 59.018 -0.200 0.000 1.716 84 C CB -0.981 26.651 27.740 -0.180 0.000 1.819 84 C HN 0.666 nan 8.230 nan 0.000 0.578 85 D N -2.050 118.406 120.400 0.094 0.000 3.090 85 D HA -0.203 4.437 4.640 -0.000 0.000 0.215 85 D C -0.291 176.133 176.300 0.207 0.000 1.140 85 D CA 1.218 55.294 54.000 0.127 0.000 0.937 85 D CB -2.047 38.795 40.800 0.070 0.000 1.108 85 D HN 0.751 nan 8.370 nan 0.000 0.420 86 Y N 1.830 122.195 120.300 0.109 0.000 2.650 86 Y HA 0.222 4.772 4.550 0.000 0.000 0.342 86 Y C 0.634 176.715 175.900 0.301 0.000 1.110 86 Y CA 0.076 58.268 58.100 0.154 0.000 1.438 86 Y CB 0.305 38.826 38.460 0.101 0.000 1.181 86 Y HN -0.145 nan 8.280 nan 0.000 0.526 87 K N 7.752 128.125 120.400 -0.044 0.000 2.213 87 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 87 K C -1.452 175.025 176.600 -0.205 0.000 1.002 87 K CA -0.483 55.762 56.287 -0.069 0.000 0.868 87 K CB 0.533 33.005 32.500 -0.047 0.000 1.093 87 K HN 0.617 nan 8.250 nan 0.000 0.454 88 F N -0.690 119.063 119.950 -0.329 0.000 2.711 88 F HA 0.443 4.970 4.527 -0.000 0.000 0.313 88 F C -0.555 175.232 175.800 -0.022 0.000 1.141 88 F CA -1.185 56.646 58.000 -0.282 0.000 0.941 88 F CB 1.055 39.782 39.000 -0.454 0.000 1.349 88 F HN 0.368 nan 8.300 nan 0.000 0.464 89 T N -0.669 113.920 114.554 0.059 0.000 2.909 89 T HA 0.844 5.194 4.350 -0.000 0.000 0.286 89 T C -0.168 174.622 174.700 0.150 0.000 1.002 89 T CA 0.084 62.211 62.100 0.046 0.000 1.074 89 T CB 1.179 70.075 68.868 0.045 0.000 0.984 89 T HN 1.497 nan 8.240 nan 0.000 0.495 90 G N 0.311 109.216 108.800 0.175 0.000 2.619 90 G HA2 0.654 4.614 3.960 -0.000 0.000 0.305 90 G HA3 0.654 4.614 3.960 -0.000 0.000 0.305 90 G C 0.028 175.025 174.900 0.162 0.000 1.330 90 G CA -0.511 44.664 45.100 0.125 0.000 0.789 90 G HN 0.966 nan 8.290 nan 0.000 0.487 91 G N -0.474 108.373 108.800 0.078 0.000 2.720 91 G HA2 0.350 4.309 3.960 -0.000 0.000 0.237 91 G HA3 0.350 4.309 3.960 -0.000 0.000 0.237 91 G C 1.265 176.226 174.900 0.103 0.000 1.239 91 G CA 0.772 45.906 45.100 0.057 0.000 0.847 91 G HN 0.781 nan 8.290 nan 0.000 0.593 92 S N -0.020 115.590 115.700 -0.150 0.000 2.370 92 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 92 S C 1.438 175.767 174.600 -0.452 0.000 1.033 92 S CA 1.727 59.642 58.200 -0.475 0.000 1.011 92 S CB -0.278 62.341 63.200 -0.969 0.000 0.852 92 S HN 0.652 nan 8.310 nan 0.000 0.457 93 Y N -0.191 120.249 120.300 0.233 0.000 2.471 93 Y HA 0.420 4.970 4.550 -0.000 0.000 0.249 93 Y C 0.262 176.400 175.900 0.397 0.000 1.116 93 Y CA -0.543 57.731 58.100 0.292 0.000 1.240 93 Y CB 0.567 39.118 38.460 0.152 0.000 1.251 93 Y HN -0.103 nan 8.280 nan 0.000 0.527 94 K N 1.674 122.265 120.400 0.319 0.000 2.316 94 K HA 0.271 4.591 4.320 -0.000 0.000 0.251 94 K C -2.247 174.010 176.600 -0.572 0.000 0.934 94 K CA -2.073 54.138 56.287 -0.126 0.000 0.802 94 K CB 2.178 34.631 32.500 -0.078 0.000 1.171 94 K HN -0.296 nan 8.250 nan 0.000 0.426 95 P HA -0.113 nan 4.420 nan 0.000 0.223 95 P C -0.650 176.320 177.300 -0.550 0.000 1.151 95 P CA 1.131 63.265 63.100 -1.611 0.000 0.787 95 P CB 0.541 31.372 31.700 -1.449 0.000 0.788 96 E N -0.504 119.486 120.200 -0.350 0.000 2.292 96 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 96 E C -0.355 176.190 176.600 -0.091 0.000 0.881 96 E CA -0.607 55.707 56.400 -0.143 0.000 0.754 96 E CB 2.084 31.724 29.700 -0.100 0.000 1.201 96 E HN -0.054 nan 8.360 nan 0.000 0.425 97 T N -0.698 113.831 114.554 -0.042 0.000 2.945 97 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 97 T C -2.101 172.595 174.700 -0.007 0.000 1.025 97 T CA -2.146 59.944 62.100 -0.016 0.000 1.039 97 T CB 1.747 70.614 68.868 -0.002 0.000 1.068 97 T HN 0.015 nan 8.240 nan 0.000 0.497 98 P HA -0.027 nan 4.420 nan 0.000 0.215 98 P C 1.775 179.078 177.300 0.004 0.000 1.157 98 P CA 1.523 64.625 63.100 0.004 0.000 0.874 98 P CB -0.373 31.333 31.700 0.010 0.000 0.790 99 G N -1.076 107.728 108.800 0.006 0.000 2.471 99 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 99 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 99 G C 1.689 176.593 174.900 0.006 0.000 1.125 99 G CA 0.769 45.873 45.100 0.006 0.000 0.775 99 G HN 0.375 nan 8.290 nan 0.000 0.548 100 G N 0.802 109.604 108.800 0.004 0.000 2.421 100 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 100 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 100 G C 1.765 176.667 174.900 0.004 0.000 1.143 100 G CA 0.781 45.885 45.100 0.006 0.000 0.784 100 G HN 0.472 nan 8.290 nan 0.000 0.541 101 K N 0.067 120.466 120.400 -0.001 0.000 2.155 101 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 101 K C 2.618 179.218 176.600 -0.000 0.000 1.052 101 K CA 1.266 57.551 56.287 -0.003 0.000 0.948 101 K CB -0.170 32.327 32.500 -0.006 0.000 0.728 101 K HN 0.149 nan 8.250 nan 0.000 0.448 102 T N 1.244 115.799 114.554 0.002 0.000 2.833 102 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 102 T C 1.998 176.700 174.700 0.003 0.000 1.054 102 T CA 1.094 63.195 62.100 0.002 0.000 1.135 102 T CB -0.213 68.657 68.868 0.004 0.000 0.869 102 T HN -0.047 nan 8.240 nan 0.000 0.466 103 V N 1.771 121.688 119.914 0.005 0.000 2.282 103 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 103 V C 2.542 178.639 176.094 0.004 0.000 1.057 103 V CA 1.821 64.125 62.300 0.006 0.000 1.032 103 V CB -0.668 31.161 31.823 0.010 0.000 0.645 103 V HN 0.421 nan 8.190 nan 0.000 0.447 104 R N -0.001 120.500 120.500 0.002 0.000 2.082 104 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 104 R C 2.492 178.791 176.300 -0.001 0.000 1.136 104 R CA 1.815 57.915 56.100 -0.001 0.000 0.935 104 R CB -0.557 29.740 30.300 -0.004 0.000 0.842 104 R HN 0.468 nan 8.270 nan 0.000 0.430 105 R N 0.962 121.461 120.500 -0.001 0.000 2.179 105 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 105 R C 1.496 177.795 176.300 -0.001 0.000 1.119 105 R CA 1.903 58.002 56.100 -0.001 0.000 0.915 105 R CB -0.893 29.407 30.300 -0.001 0.000 0.870 105 R HN 0.334 nan 8.270 nan 0.000 0.432 106 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