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 3ccr_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 0.000 174.504 174.600 -0.159 0.000 0.000 34 S CA 0.000 58.147 58.200 -0.088 0.000 0.000 34 S CB 0.000 63.152 63.200 -0.080 0.000 0.000 35 S N 1.856 117.475 115.700 -0.135 0.000 2.667 35 S HA 0.458 4.928 4.470 0.000 0.000 0.251 35 S C 1.395 175.955 174.600 -0.067 0.000 1.075 35 S CA 0.235 58.320 58.200 -0.191 0.000 1.130 35 S CB 0.023 63.197 63.200 -0.044 0.000 0.795 35 S HN 0.735 nan 8.310 nan 0.000 0.462 36 G N 2.232 110.988 108.800 -0.074 0.000 2.551 36 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 36 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 36 G C 1.500 176.412 174.900 0.021 0.000 1.137 36 G CA -0.140 44.958 45.100 -0.004 0.000 0.798 36 G HN 0.614 nan 8.290 nan 0.000 0.536 37 R N -0.404 120.067 120.500 -0.048 0.000 2.148 37 R HA 0.131 4.471 4.340 0.000 0.000 0.227 37 R C 1.446 177.912 176.300 0.276 0.000 1.103 37 R CA 0.626 56.742 56.100 0.026 0.000 0.983 37 R CB -0.669 29.576 30.300 -0.091 0.000 0.874 37 R HN 0.351 nan 8.270 nan 0.000 0.451 38 F N 2.688 122.726 119.950 0.146 0.000 2.716 38 F HA 0.150 4.677 4.527 0.000 0.000 0.301 38 F C 1.703 177.654 175.800 0.253 0.000 1.210 38 F CA -0.373 57.844 58.000 0.362 0.000 1.422 38 F CB -0.213 38.977 39.000 0.316 0.000 1.073 38 F HN 0.334 nan 8.300 nan 0.000 0.525 39 G N 1.598 110.560 108.800 0.271 0.000 2.503 39 G HA2 -0.400 3.560 3.960 0.000 0.000 0.672 39 G HA3 -0.400 3.560 3.960 0.000 0.000 0.672 39 G C 1.051 175.983 174.900 0.053 0.000 1.398 39 G CA 0.355 45.521 45.100 0.109 0.000 0.914 39 G HN 0.455 nan 8.290 nan 0.000 0.509 40 A N -0.272 122.539 122.820 -0.016 0.000 2.291 40 A HA 0.433 4.753 4.320 0.000 0.000 0.220 40 A C 1.407 178.923 177.584 -0.113 0.000 1.262 40 A CA 0.911 52.925 52.037 -0.038 0.000 0.867 40 A CB -0.149 18.831 19.000 -0.033 0.000 0.888 40 A HN 0.535 nan 8.150 nan 0.000 0.487 41 R N -2.919 117.434 120.500 -0.246 0.000 2.797 41 R HA 0.602 4.942 4.340 0.000 0.000 0.251 41 R C 0.089 176.090 176.300 -0.497 0.000 1.107 41 R CA -0.392 55.396 56.100 -0.520 0.000 1.084 41 R CB 0.440 30.162 30.300 -0.964 0.000 1.205 41 R HN 0.375 nan 8.270 nan 0.000 0.515 42 Y N -1.225 119.060 120.300 -0.026 0.000 2.762 42 Y HA -0.371 4.179 4.550 -0.000 0.000 0.475 42 Y C 0.823 176.718 175.900 -0.009 0.000 1.163 42 Y CA 1.026 59.105 58.100 -0.035 0.000 2.761 42 Y CB -1.618 36.810 38.460 -0.054 0.000 1.095 42 Y HN 0.925 nan 8.280 nan 0.000 0.592 43 G N -0.755 108.144 108.800 0.165 0.000 2.355 43 G HA2 0.144 4.104 3.960 0.000 0.000 0.619 43 G HA3 0.144 4.104 3.960 0.000 0.000 0.619 43 G C -0.167 174.794 174.900 0.102 0.000 1.337 43 G CA -0.303 44.855 45.100 0.097 0.000 0.993 43 G HN 0.342 nan 8.290 nan 0.000 0.599 44 R N -0.551 119.990 120.500 0.068 0.000 2.132 44 R HA -0.109 4.231 4.340 0.000 0.000 0.233 44 R C 2.654 178.990 176.300 0.059 0.000 1.125 44 R CA 2.248 58.383 56.100 0.059 0.000 0.914 44 R CB -0.911 29.413 30.300 0.040 0.000 0.845 44 R HN 0.384 nan 8.270 nan 0.000 0.431 45 V N 0.784 120.727 119.914 0.048 0.000 2.380 45 V HA -0.286 3.834 4.120 0.000 0.000 0.251 45 V C 2.317 178.436 176.094 0.042 0.000 1.063 45 V CA 1.976 64.300 62.300 0.040 0.000 1.055 45 V CB -0.321 31.520 31.823 0.031 0.000 0.657 45 V HN 0.367 nan 8.190 nan 0.000 0.455 46 S N 0.116 115.849 115.700 0.055 0.000 2.335 46 S HA -0.176 4.294 4.470 0.000 0.000 0.216 46 S C 1.931 176.567 174.600 0.060 0.000 1.032 46 S CA 1.718 59.940 58.200 0.037 0.000 1.000 46 S CB -0.318 62.909 63.200 0.044 0.000 0.928 46 S HN 0.763 nan 8.310 nan 0.000 0.434 47 R N 1.402 121.982 120.500 0.133 0.000 2.316 47 R HA 0.130 4.470 4.340 0.000 0.000 0.202 47 R C 2.100 178.463 176.300 0.104 0.000 1.029 47 R CA 0.803 57.020 56.100 0.194 0.000 1.018 47 R CB -0.183 30.287 30.300 0.282 0.000 0.888 47 R HN 0.272 nan 8.270 nan 0.000 0.471 48 R N 1.424 121.966 120.500 0.070 0.000 2.090 48 R HA 0.093 4.433 4.340 0.000 0.000 0.219 48 R C 1.677 177.992 176.300 0.026 0.000 1.100 48 R CA 0.383 56.509 56.100 0.042 0.000 0.991 48 R CB 0.118 30.442 30.300 0.039 0.000 0.893 48 R HN 0.153 nan 8.270 nan 0.000 0.443 49 R N 0.196 120.710 120.500 0.023 0.000 2.339 49 R HA 0.018 4.358 4.340 0.000 0.000 0.199 49 R C 1.421 177.709 176.300 -0.020 0.000 1.018 49 R CA 0.517 56.622 56.100 0.007 0.000 1.036 49 R CB 0.386 30.691 30.300 0.008 0.000 0.899 49 R HN 0.153 nan 8.270 nan 0.000 0.473 50 V N -1.071 118.838 119.914 -0.009 0.000 3.455 50 V HA 0.120 4.240 4.120 0.000 0.000 0.250 50 V C 1.913 177.977 176.094 -0.051 0.000 1.230 50 V CA 1.011 63.289 62.300 -0.037 0.000 1.105 50 V CB 0.727 32.583 31.823 0.055 0.000 0.850 50 V HN 0.236 nan 8.190 nan 0.000 0.461 51 A N 0.343 123.149 122.820 -0.024 0.000 1.897 51 A HA -0.138 4.182 4.320 0.000 0.000 0.215 51 A C 2.070 179.643 177.584 -0.019 0.000 1.181 51 A CA 1.663 53.680 52.037 -0.034 0.000 0.620 51 A CB -0.248 18.747 19.000 -0.010 0.000 0.821 51 A HN 0.570 nan 8.150 nan 0.000 0.443 52 E N -0.124 120.074 120.200 -0.003 0.000 2.015 52 E HA -0.094 4.256 4.350 0.000 0.000 0.191 52 E C 1.830 178.440 176.600 0.017 0.000 0.991 52 E CA 1.192 57.599 56.400 0.011 0.000 0.802 52 E CB -0.307 29.403 29.700 0.018 0.000 0.759 52 E HN 0.627 nan 8.360 nan 0.000 0.447 53 I N 1.299 121.871 120.570 0.003 0.000 2.530 53 I HA -0.240 3.930 4.170 0.000 0.000 0.257 53 I C 2.092 178.215 176.117 0.010 0.000 1.179 53 I CA 1.121 62.425 61.300 0.007 0.000 1.440 53 I CB -0.234 37.733 38.000 -0.056 0.000 1.087 53 I HN 0.154 nan 8.210 nan 0.000 0.440 54 E N -0.384 119.803 120.200 -0.021 0.000 2.216 54 E HA -0.074 4.276 4.350 0.000 0.000 0.192 54 E C 2.194 178.809 176.600 0.024 0.000 0.973 54 E CA 0.489 56.879 56.400 -0.016 0.000 0.851 54 E CB 0.264 29.915 29.700 -0.082 0.000 0.804 54 E HN 0.219 nan 8.360 nan 0.000 0.477 55 S N 0.636 116.347 115.700 0.019 0.000 2.425 55 S HA -0.082 4.388 4.470 0.000 0.000 0.225 55 S C 1.358 175.998 174.600 0.067 0.000 1.024 55 S CA 0.527 58.745 58.200 0.030 0.000 0.951 55 S CB 0.175 63.382 63.200 0.011 0.000 0.796 55 S HN 0.114 nan 8.310 nan 0.000 0.498 56 E N 0.356 120.605 120.200 0.083 0.000 2.338 56 E HA 0.193 4.543 4.350 0.000 0.000 0.231 56 E C 0.439 177.156 176.600 0.196 0.000 1.231 56 E CA -0.082 56.389 56.400 0.119 0.000 1.490 56 E CB -0.040 29.714 29.700 0.090 0.000 1.360 56 E HN 0.560 nan 8.360 nan 0.000 0.435 57 M N -0.208 119.537 119.600 0.242 0.000 1.869 57 M HA 0.136 4.616 4.480 0.000 0.000 0.287 57 M C -0.534 176.018 176.300 0.420 0.000 1.017 57 M CA 0.004 55.547 55.300 0.405 0.000 1.077 57 M CB 0.766 33.560 32.600 0.324 0.000 1.989 57 M HN -0.102 nan 8.290 nan 0.000 0.694 58 N N 2.748 121.589 118.700 0.234 0.000 2.802 58 N HA 0.209 4.949 4.740 0.000 0.000 0.288 58 N C -1.142 174.454 175.510 0.143 0.000 1.268 58 N CA 0.249 53.400 53.050 0.168 0.000 1.035 58 N CB 0.125 38.661 38.487 0.082 0.000 1.353 58 N HN 0.543 nan 8.380 nan 0.000 0.522 59 E N -0.444 119.876 120.200 0.200 0.000 2.412 59 E HA 0.383 4.733 4.350 0.000 0.000 0.255 59 E C -1.038 175.548 176.600 -0.023 0.000 0.933 59 E CA -0.802 55.608 56.400 0.016 0.000 0.823 59 E CB 1.309 30.916 29.700 -0.155 0.000 1.352 59 E HN 0.016 nan 8.360 nan 0.000 0.406 60 D N 0.986 121.245 120.400 -0.235 0.000 2.425 60 D HA 0.300 4.940 4.640 0.000 0.000 0.240 60 D C -0.859 175.248 176.300 -0.321 0.000 1.080 60 D CA -0.237 53.687 54.000 -0.128 0.000 0.836 60 D CB 0.852 41.626 40.800 -0.043 0.000 1.125 60 D HN 0.340 nan 8.370 nan 0.000 0.525 61 H N -0.195 118.904 119.070 0.049 0.000 2.731 61 H HA 0.548 5.104 4.556 0.000 0.000 0.368 61 H C -0.124 175.194 175.328 -0.016 0.000 1.168 61 H CA -1.082 54.965 56.048 -0.001 0.000 1.181 61 H CB 1.767 31.510 29.762 -0.032 0.000 1.743 61 H HN 0.361 nan 8.280 nan 0.000 0.547 62 A N 1.223 124.079 122.820 0.061 0.000 2.545 62 A HA 0.090 4.410 4.320 0.000 0.000 0.253 62 A C 0.358 177.894 177.584 -0.080 0.000 1.074 62 A CA -0.063 51.960 52.037 -0.023 0.000 0.760 62 A CB -0.600 18.371 19.000 -0.049 0.000 1.005 62 A HN 0.683 nan 8.150 nan 0.000 0.506 63 C N 5.496 124.748 119.300 -0.080 0.000 2.285 63 C HA 0.517 4.977 4.460 0.000 0.000 0.335 63 C C -1.809 173.074 174.990 -0.177 0.000 1.267 63 C CA -1.677 57.265 59.018 -0.126 0.000 1.762 63 C CB 0.180 27.955 27.740 0.059 0.000 2.365 63 C HN 0.737 nan 8.230 nan 0.000 0.527 64 P HA 0.114 nan 4.420 nan 0.000 0.277 64 P C 0.043 176.997 177.300 -0.578 0.000 1.617 64 P CA 0.910 63.828 63.100 -0.303 0.000 0.829 64 P CB -0.094 31.494 31.700 -0.187 0.000 1.774 65 N N -1.858 116.570 118.700 -0.453 0.000 2.182 65 N HA -0.025 4.715 4.740 0.000 0.000 0.262 65 N C 1.077 176.494 175.510 -0.156 0.000 1.063 65 N CA 0.487 53.269 53.050 -0.446 0.000 0.787 65 N CB -0.198 37.959 38.487 -0.550 0.000 1.699 65 N HN 0.208 nan 8.380 nan 0.000 0.616 66 C N -2.539 116.716 119.300 -0.075 0.000 2.426 66 C HA 0.824 5.284 4.460 0.000 0.000 0.318 66 C C 1.639 176.573 174.990 -0.094 0.000 1.451 66 C CA 0.875 59.885 59.018 -0.013 0.000 2.090 66 C CB 0.618 28.388 27.740 0.049 0.000 2.151 66 C HN 0.436 nan 8.230 nan 0.000 0.608 67 G N 0.403 109.120 108.800 -0.138 0.000 2.613 67 G HA2 0.004 3.964 3.960 0.000 0.000 0.199 67 G HA3 0.004 3.964 3.960 0.000 0.000 0.199 67 G C -0.418 174.392 174.900 -0.151 0.000 0.991 67 G CA 0.069 45.091 45.100 -0.130 0.000 0.756 67 G HN 0.578 nan 8.290 nan 0.000 0.515 68 E N 0.701 120.766 120.200 -0.225 0.000 2.314 68 E HA 0.528 4.878 4.350 0.000 0.000 0.262 68 E C 0.334 176.865 176.600 -0.115 0.000 1.093 68 E CA -0.514 55.751 56.400 -0.225 0.000 0.908 68 E CB 0.718 30.160 29.700 -0.431 0.000 1.091 68 E HN 0.007 nan 8.360 nan 0.000 0.425 69 D N 0.676 121.032 120.400 -0.075 0.000 2.349 69 D HA -0.022 4.618 4.640 0.000 0.000 0.224 69 D C 0.092 176.423 176.300 0.052 0.000 1.029 69 D CA 0.252 54.245 54.000 -0.012 0.000 0.879 69 D CB 0.114 40.893 40.800 -0.035 0.000 0.906 69 D HN 0.195 nan 8.370 nan 0.000 0.528 70 R N 0.615 121.146 120.500 0.052 0.000 4.160 70 R HA 0.022 4.362 4.340 0.000 0.000 0.201 70 R C -0.180 176.257 176.300 0.228 0.000 2.224 70 R CA 0.005 56.182 56.100 0.127 0.000 1.808 70 R CB -0.501 29.883 30.300 0.141 0.000 1.109 70 R HN -0.073 nan 8.270 nan 0.000 0.625 71 V N 2.168 122.255 119.914 0.288 0.000 2.389 71 V HA 0.060 4.180 4.120 0.000 0.000 0.264 71 V C 0.208 176.590 176.094 0.480 0.000 1.049 71 V CA -0.048 62.529 62.300 0.461 0.000 0.932 71 V CB 1.016 33.190 31.823 0.585 0.000 1.011 71 V HN 0.290 nan 8.190 nan 0.000 0.475 72 D N 4.025 124.662 120.400 0.394 0.000 2.392 72 D HA 0.473 5.113 4.640 0.000 0.000 0.246 72 D C -0.094 176.272 176.300 0.110 0.000 1.013 72 D CA -0.732 53.425 54.000 0.263 0.000 0.993 72 D CB 1.893 42.765 40.800 0.119 0.000 1.219 72 D HN 0.344 nan 8.370 nan 0.000 0.538 73 R N 0.079 120.414 120.500 -0.276 0.000 2.573 73 R HA 0.206 4.546 4.340 0.000 0.000 0.272 73 R C 0.367 176.360 176.300 -0.511 0.000 1.009 73 R CA -0.234 55.337 56.100 -0.883 0.000 1.059 73 R CB 0.873 30.492 30.300 -1.134 0.000 1.112 73 R HN 0.271 nan 8.270 nan 0.000 0.517 74 Q N 0.167 119.624 119.800 -0.572 0.000 2.254 74 Q HA 0.274 4.614 4.340 0.000 0.000 0.259 74 Q C 0.147 175.970 176.000 -0.295 0.000 0.815 74 Q CA 0.575 56.176 55.803 -0.336 0.000 0.961 74 Q CB 2.073 30.645 28.738 -0.277 0.000 1.140 74 Q HN 0.912 nan 8.270 nan 0.000 0.502 75 G N -0.020 108.550 108.800 -0.383 0.000 2.398 75 G HA2 -0.016 3.944 3.960 0.000 0.000 0.251 75 G HA3 -0.016 3.944 3.960 0.000 0.000 0.251 75 G C -1.217 173.539 174.900 -0.241 0.000 1.277 75 G CA -0.597 44.352 45.100 -0.250 0.000 0.927 75 G HN -0.136 nan 8.290 nan 0.000 0.477 76 T N 1.637 116.113 114.554 -0.130 0.000 2.840 76 T HA 0.435 4.785 4.350 0.000 0.000 0.276 76 T C 1.537 176.180 174.700 -0.095 0.000 0.912 76 T CA 1.724 63.771 62.100 -0.087 0.000 1.116 76 T CB 0.078 68.917 68.868 -0.047 0.000 0.895 76 T HN 2.355 nan 8.240 nan 0.000 0.570 77 G N 3.700 112.461 108.800 -0.065 0.000 2.253 77 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 77 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 77 G C 0.200 175.126 174.900 0.042 0.000 0.998 77 G CA -0.383 44.733 45.100 0.026 0.000 0.621 77 G HN 0.702 nan 8.290 nan 0.000 0.524 78 I N 0.455 120.938 120.570 -0.145 0.000 2.304 78 I HA 0.496 4.666 4.170 0.000 0.000 0.291 78 I C -0.094 175.749 176.117 -0.457 0.000 1.018 78 I CA -0.676 60.495 61.300 -0.215 0.000 1.260 78 I CB 0.433 38.309 38.000 -0.207 0.000 1.390 78 I HN 0.098 nan 8.210 nan 0.000 0.475 79 W N 5.413 126.386 121.300 -0.545 0.000 2.666 79 W HA 0.620 5.280 4.660 -0.000 0.000 0.334 79 W C -0.174 175.746 176.519 -0.999 0.000 1.051 79 W CA -0.421 56.464 57.345 -0.767 0.000 1.224 79 W CB 1.457 30.324 29.460 -0.989 0.000 1.405 79 W HN 0.356 nan 8.180 nan 0.000 0.513 80 Q N 2.163 121.765 119.800 -0.329 0.000 2.340 80 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 80 Q C -1.647 174.474 176.000 0.202 0.000 1.048 80 Q CA -0.673 55.078 55.803 -0.086 0.000 0.832 80 Q CB 2.284 30.975 28.738 -0.078 0.000 1.373 80 Q HN 0.646 nan 8.270 nan 0.000 0.409 81 C N 2.498 122.028 119.300 0.384 0.000 2.307 81 C HA 0.452 4.912 4.460 0.000 0.000 0.340 81 C C 1.591 176.745 174.990 0.273 0.000 1.275 81 C CA 0.146 59.387 59.018 0.372 0.000 1.811 81 C CB 0.252 28.259 27.740 0.444 0.000 2.372 81 C HN 0.948 nan 8.230 nan 0.000 0.531 82 S N 4.013 119.842 115.700 0.216 0.000 2.522 82 S HA -0.124 4.346 4.470 0.000 0.000 0.227 82 S C 1.319 176.017 174.600 0.164 0.000 0.986 82 S CA 0.441 58.733 58.200 0.155 0.000 0.929 82 S CB -0.482 62.785 63.200 0.110 0.000 0.769 82 S HN 0.929 nan 8.310 nan 0.000 0.529 83 Y N 2.754 123.116 120.300 0.103 0.000 2.009 83 Y HA -0.292 4.258 4.550 -0.000 0.000 0.260 83 Y C 2.477 178.421 175.900 0.074 0.000 1.118 83 Y CA 1.943 60.092 58.100 0.081 0.000 1.087 83 Y CB -0.790 37.719 38.460 0.082 0.000 0.970 83 Y HN 0.526 nan 8.280 nan 0.000 0.481 84 C N -0.329 119.043 119.300 0.120 0.000 2.881 84 C HA 0.372 4.832 4.460 0.000 0.000 0.290 84 C C -0.861 174.195 174.990 0.110 0.000 1.362 84 C CA -0.313 58.712 59.018 0.013 0.000 1.757 84 C CB -1.275 26.523 27.740 0.098 0.000 2.265 84 C HN 0.613 nan 8.230 nan 0.000 0.600 85 D N 0.524 121.021 120.400 0.161 0.000 4.161 85 D HA -0.205 4.435 4.640 0.000 0.000 0.246 85 D C -0.992 175.482 176.300 0.289 0.000 1.064 85 D CA 1.329 55.435 54.000 0.177 0.000 1.187 85 D CB -1.359 39.503 40.800 0.103 0.000 0.871 85 D HN 0.756 nan 8.370 nan 0.000 0.413 86 Y N 1.534 121.941 120.300 0.178 0.000 2.373 86 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 86 Y C -0.451 175.631 175.900 0.304 0.000 1.036 86 Y CA -0.947 57.291 58.100 0.229 0.000 1.265 86 Y CB 1.060 39.669 38.460 0.248 0.000 1.108 86 Y HN 0.061 nan 8.280 nan 0.000 0.471 87 K N 7.730 128.053 120.400 -0.129 0.000 2.250 87 K HA 0.321 4.641 4.320 0.000 0.000 0.280 87 K C -0.937 175.428 176.600 -0.392 0.000 1.098 87 K CA -0.341 55.811 56.287 -0.225 0.000 0.916 87 K CB 0.095 32.516 32.500 -0.132 0.000 1.209 87 K HN 0.555 nan 8.250 nan 0.000 0.461 88 F N 0.091 119.774 119.950 -0.446 0.000 2.535 88 F HA 0.568 5.095 4.527 0.000 0.000 0.367 88 F C 0.176 175.923 175.800 -0.088 0.000 1.096 88 F CA -1.120 56.651 58.000 -0.382 0.000 1.088 88 F CB 0.476 39.255 39.000 -0.367 0.000 1.387 88 F HN 0.179 nan 8.300 nan 0.000 0.494 89 T N -0.920 113.739 114.554 0.175 0.000 2.791 89 T HA 0.778 5.128 4.350 0.000 0.000 0.288 89 T C -0.327 174.470 174.700 0.162 0.000 0.999 89 T CA -0.357 61.808 62.100 0.108 0.000 0.952 89 T CB 0.653 69.559 68.868 0.064 0.000 0.938 89 T HN 1.178 nan 8.240 nan 0.000 0.444 90 G N 1.193 110.071 108.800 0.129 0.000 2.866 90 G HA2 0.745 4.705 3.960 0.000 0.000 0.289 90 G HA3 0.745 4.705 3.960 0.000 0.000 0.289 90 G C 0.145 175.058 174.900 0.021 0.000 1.396 90 G CA -0.567 44.539 45.100 0.011 0.000 0.848 90 G HN 0.910 nan 8.290 nan 0.000 0.515 91 G N -0.443 108.315 108.800 -0.070 0.000 2.562 91 G HA2 0.323 4.283 3.960 0.000 0.000 0.233 91 G HA3 0.323 4.283 3.960 0.000 0.000 0.233 91 G C 1.233 176.178 174.900 0.073 0.000 1.266 91 G CA 0.664 45.740 45.100 -0.040 0.000 0.852 91 G HN 0.674 nan 8.290 nan 0.000 0.581 92 S N 0.736 116.353 115.700 -0.139 0.000 2.387 92 S HA -0.164 4.306 4.470 0.000 0.000 0.230 92 S C 1.586 176.165 174.600 -0.035 0.000 1.035 92 S CA 1.932 59.974 58.200 -0.263 0.000 1.014 92 S CB -0.300 62.442 63.200 -0.763 0.000 0.836 92 S HN 0.696 nan 8.310 nan 0.000 0.466 93 Y N -0.109 120.355 120.300 0.273 0.000 2.535 93 Y HA 0.339 4.889 4.550 -0.000 0.000 0.264 93 Y C 0.830 176.973 175.900 0.404 0.000 1.087 93 Y CA -0.461 57.838 58.100 0.332 0.000 1.285 93 Y CB 0.411 38.971 38.460 0.167 0.000 1.200 93 Y HN -0.069 nan 8.280 nan 0.000 0.514 94 K N 1.937 122.445 120.400 0.180 0.000 2.156 94 K HA 0.201 4.521 4.320 0.000 0.000 0.250 94 K C -2.024 174.047 176.600 -0.883 0.000 0.955 94 K CA -2.025 54.096 56.287 -0.277 0.000 0.855 94 K CB 1.339 33.732 32.500 -0.178 0.000 1.101 94 K HN -0.215 nan 8.250 nan 0.000 0.434 95 P HA -0.098 nan 4.420 nan 0.000 0.223 95 P C -0.442 176.542 177.300 -0.527 0.000 1.151 95 P CA 1.314 63.570 63.100 -1.405 0.000 0.787 95 P CB 0.620 31.675 31.700 -1.074 0.000 0.788 96 E N -1.372 118.585 120.200 -0.405 0.000 2.433 96 E HA 0.442 4.792 4.350 0.000 0.000 0.264 96 E C -0.677 175.831 176.600 -0.154 0.000 0.960 96 E CA -0.687 55.596 56.400 -0.195 0.000 0.866 96 E CB 1.972 31.582 29.700 -0.150 0.000 1.615 96 E HN -0.117 nan 8.360 nan 0.000 0.442 97 T N -2.678 111.821 114.554 -0.091 0.000 2.883 97 T HA 0.326 4.676 4.350 0.000 0.000 0.301 97 T C -2.519 172.156 174.700 -0.042 0.000 1.158 97 T CA -1.741 60.322 62.100 -0.061 0.000 1.007 97 T CB 1.679 70.520 68.868 -0.045 0.000 1.186 97 T HN 0.056 nan 8.240 nan 0.000 0.499 98 P HA 0.033 nan 4.420 nan 0.000 0.218 98 P C 1.605 178.895 177.300 -0.017 0.000 1.148 98 P CA 1.153 64.242 63.100 -0.019 0.000 0.822 98 P CB -0.189 31.505 31.700 -0.010 0.000 0.784 99 G N -1.223 107.567 108.800 -0.017 0.000 2.777 99 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 99 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 99 G C 1.544 176.435 174.900 -0.015 0.000 1.149 99 G CA 0.543 45.635 45.100 -0.013 0.000 0.785 99 G HN 0.347 nan 8.290 nan 0.000 0.536 100 G N 0.775 109.562 108.800 -0.021 0.000 2.551 100 G HA2 -0.007 3.953 3.960 0.000 0.000 0.216 100 G HA3 -0.007 3.953 3.960 0.000 0.000 0.216 100 G C 1.602 176.490 174.900 -0.021 0.000 1.137 100 G CA 0.297 45.385 45.100 -0.020 0.000 0.798 100 G HN 0.457 nan 8.290 nan 0.000 0.536 101 K N 0.137 120.523 120.400 -0.025 0.000 2.418 101 K HA 0.070 4.390 4.320 0.000 0.000 0.195 101 K C 2.095 178.685 176.600 -0.018 0.000 1.035 101 K CA 0.831 57.103 56.287 -0.025 0.000 1.003 101 K CB 0.219 32.702 32.500 -0.028 0.000 0.793 101 K HN 0.099 nan 8.250 nan 0.000 0.494 102 T N 0.570 115.115 114.554 -0.014 0.000 3.043 102 T HA -0.017 4.333 4.350 0.000 0.000 0.263 102 T C 1.885 176.580 174.700 -0.008 0.000 1.094 102 T CA 0.419 62.513 62.100 -0.010 0.000 1.127 102 T CB 0.099 68.961 68.868 -0.009 0.000 0.905 102 T HN -0.077 nan 8.240 nan 0.000 0.490 103 V N 1.995 121.905 119.914 -0.008 0.000 2.407 103 V HA -0.211 3.909 4.120 0.000 0.000 0.248 103 V C 2.557 178.648 176.094 -0.004 0.000 1.055 103 V CA 1.583 63.881 62.300 -0.004 0.000 1.049 103 V CB -0.606 31.216 31.823 -0.001 0.000 0.662 103 V HN 0.430 nan 8.190 nan 0.000 0.455 104 R N -0.141 120.355 120.500 -0.007 0.000 2.073 104 R HA -0.139 4.201 4.340 0.000 0.000 0.234 104 R C 2.522 178.817 176.300 -0.008 0.000 1.134 104 R CA 1.529 57.624 56.100 -0.008 0.000 0.952 104 R CB -0.445 29.847 30.300 -0.014 0.000 0.850 104 R HN 0.480 nan 8.270 nan 0.000 0.433 105 R N 0.637 121.132 120.500 -0.008 0.000 2.171 105 R HA -0.150 4.190 4.340 0.000 0.000 0.232 105 R C 1.248 177.545 176.300 -0.006 0.000 1.116 105 R CA 1.986 58.082 56.100 -0.007 0.000 0.901 105 R CB -0.416 29.879 30.300 -0.007 0.000 0.850 105 R HN 0.301 nan 8.270 nan 0.000 0.431 106 S N 0.000 115.697 115.700 -0.004 0.000 2.498 106 S HA 0.000 4.470 4.470 0.000 0.000 0.327 106 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 106 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517