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 3ltb_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIYN MCKTCFNNSI DATA SEQUENCE DIGDDTYHGH VDWLMYADS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.000 5 D C 0.000 176.312 176.300 0.019 0.000 0.000 5 D CA 0.000 54.007 54.000 0.012 0.000 0.000 5 D CB 0.000 40.806 40.800 0.010 0.000 0.000 6 D N 1.639 122.058 120.400 0.031 0.000 2.144 6 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 6 D C 1.085 177.416 176.300 0.052 0.000 0.978 6 D CA 0.794 54.821 54.000 0.045 0.000 0.833 6 D CB 0.268 41.099 40.800 0.050 0.000 0.961 6 D HN 0.447 nan 8.370 nan 0.000 0.470 7 D N 0.923 121.354 120.400 0.051 0.000 2.182 7 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 7 D C 1.418 177.721 176.300 0.006 0.000 0.986 7 D CA 0.845 54.871 54.000 0.044 0.000 0.847 7 D CB -0.147 40.689 40.800 0.061 0.000 0.942 7 D HN 0.195 nan 8.370 nan 0.000 0.467 8 D N 0.418 120.818 120.400 0.000 0.000 2.178 8 D HA -0.077 4.563 4.640 -0.001 0.000 0.202 8 D C 1.957 178.245 176.300 -0.020 0.000 0.974 8 D CA 0.627 54.613 54.000 -0.023 0.000 0.841 8 D CB -0.022 40.762 40.800 -0.028 0.000 0.953 8 D HN 0.260 nan 8.370 nan 0.000 0.478 9 K N 0.573 120.981 120.400 0.014 0.000 2.032 9 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 9 K C 2.028 178.700 176.600 0.119 0.000 1.048 9 K CA 1.149 57.466 56.287 0.050 0.000 0.927 9 K CB -0.029 32.532 32.500 0.100 0.000 0.712 9 K HN -0.074 nan 8.250 nan 0.000 0.441 10 K N 1.132 121.596 120.400 0.106 0.000 2.002 10 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 10 K C 1.988 178.616 176.600 0.046 0.000 1.048 10 K CA 2.174 58.527 56.287 0.111 0.000 0.930 10 K CB -0.778 31.759 32.500 0.061 0.000 0.714 10 K HN 0.006 nan 8.250 nan 0.000 0.438 11 T N 1.314 115.850 114.554 -0.029 0.000 2.699 11 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 11 T C 1.481 176.130 174.700 -0.085 0.000 1.036 11 T CA 1.751 63.800 62.100 -0.085 0.000 1.147 11 T CB -0.430 68.376 68.868 -0.103 0.000 0.862 11 T HN 0.294 nan 8.240 nan 0.000 0.446 12 N N -0.203 118.449 118.700 -0.081 0.000 2.216 12 N HA -0.008 4.731 4.740 -0.001 0.000 0.183 12 N C 1.460 176.875 175.510 -0.158 0.000 1.017 12 N CA 0.716 53.678 53.050 -0.147 0.000 0.861 12 N CB -0.404 37.961 38.487 -0.202 0.000 0.986 12 N HN 0.568 nan 8.380 nan 0.000 0.428 13 W N 1.565 122.793 121.300 -0.121 0.000 2.335 13 W HA -0.020 4.639 4.660 -0.001 0.000 0.311 13 W C 1.973 178.343 176.519 -0.248 0.000 1.213 13 W CA 0.477 57.731 57.345 -0.152 0.000 1.274 13 W CB -0.311 29.075 29.460 -0.123 0.000 1.148 13 W HN 0.017 nan 8.180 nan 0.000 0.498 14 L N 0.285 121.495 121.223 -0.023 0.000 2.046 14 L HA -0.271 4.069 4.340 -0.001 0.000 0.208 14 L C 2.492 179.257 176.870 -0.175 0.000 1.077 14 L CA 1.241 55.940 54.840 -0.236 0.000 0.747 14 L CB -0.938 40.961 42.059 -0.266 0.000 0.896 14 L HN -0.029 nan 8.230 nan 0.000 0.432 15 K N 0.194 120.513 120.400 -0.135 0.000 2.057 15 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 15 K C 2.117 178.685 176.600 -0.054 0.000 1.049 15 K CA 1.373 57.593 56.287 -0.112 0.000 0.931 15 K CB -0.420 32.007 32.500 -0.121 0.000 0.714 15 K HN 0.296 nan 8.250 nan 0.000 0.440 16 R N 1.360 121.821 120.500 -0.065 0.000 2.073 16 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 16 R C 2.453 178.761 176.300 0.013 0.000 1.134 16 R CA 1.131 57.209 56.100 -0.038 0.000 0.952 16 R CB -0.319 29.923 30.300 -0.097 0.000 0.850 16 R HN 0.086 nan 8.270 nan 0.000 0.433 17 I N 0.056 120.635 120.570 0.015 0.000 2.151 17 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 17 I C 2.251 178.338 176.117 -0.050 0.000 1.080 17 I CA 1.611 62.874 61.300 -0.061 0.000 1.339 17 I CB -0.447 37.344 38.000 -0.347 0.000 1.039 17 I HN 0.297 nan 8.210 nan 0.000 0.409 18 Y N 1.364 121.558 120.300 -0.177 0.000 2.242 18 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 18 Y C 2.734 178.587 175.900 -0.079 0.000 1.137 18 Y CA 1.582 59.597 58.100 -0.141 0.000 1.181 18 Y CB -0.242 38.088 38.460 -0.216 0.000 0.989 18 Y HN -0.022 nan 8.280 nan 0.000 0.527 19 R N -0.180 120.285 120.500 -0.058 0.000 2.075 19 R HA -0.077 4.262 4.340 -0.001 0.000 0.226 19 R C 2.083 178.321 176.300 -0.104 0.000 1.114 19 R CA 1.692 57.739 56.100 -0.089 0.000 0.972 19 R CB -0.389 29.895 30.300 -0.026 0.000 0.869 19 R HN 0.377 nan 8.270 nan 0.000 0.437 20 V N -1.352 118.524 119.914 -0.063 0.000 3.406 20 V HA 0.208 4.328 4.120 -0.001 0.000 0.263 20 V C 0.465 176.534 176.094 -0.041 0.000 1.172 20 V CA 0.491 62.768 62.300 -0.039 0.000 1.140 20 V CB -0.304 31.518 31.823 -0.002 0.000 0.784 20 V HN 0.089 nan 8.190 nan 0.000 0.467 21 R N 2.437 122.899 120.500 -0.064 0.000 2.312 21 R HA 0.470 4.809 4.340 -0.001 0.000 0.310 21 R C -2.675 173.571 176.300 -0.092 0.000 1.064 21 R CA -1.754 54.319 56.100 -0.046 0.000 0.983 21 R CB 1.466 31.768 30.300 0.003 0.000 1.139 21 R HN 0.389 nan 8.270 nan 0.000 0.536 22 P HA 0.028 nan 4.420 nan 0.000 0.277 22 P C 0.243 177.516 177.300 -0.045 0.000 1.271 22 P CA -0.667 62.378 63.100 -0.093 0.000 0.795 22 P CB 0.637 32.296 31.700 -0.067 0.000 1.101 23 C N 1.555 120.839 119.300 -0.028 0.000 2.067 23 C HA -0.058 4.402 4.460 -0.001 0.000 0.397 23 C C 2.358 177.339 174.990 -0.015 0.000 1.545 23 C CA 0.433 59.456 59.018 0.009 0.000 1.460 23 C CB -1.548 26.201 27.740 0.016 0.000 2.591 23 C HN 0.438 nan 8.230 nan 0.000 0.585 24 V N 3.630 123.542 119.914 -0.002 0.000 2.759 24 V HA -0.056 4.063 4.120 -0.001 0.000 0.256 24 V C 2.171 178.121 176.094 -0.240 0.000 1.080 24 V CA 2.206 64.471 62.300 -0.058 0.000 1.101 24 V CB -0.795 31.047 31.823 0.032 0.000 0.698 24 V HN 0.946 nan 8.190 nan 0.000 0.477 25 K N 1.476 121.726 120.400 -0.250 0.000 2.121 25 K HA 0.059 4.379 4.320 -0.001 0.000 0.203 25 K C 2.009 178.502 176.600 -0.178 0.000 1.041 25 K CA 1.910 57.983 56.287 -0.356 0.000 0.969 25 K CB -0.801 31.547 32.500 -0.253 0.000 0.799 25 K HN 0.740 nan 8.250 nan 0.000 0.456 26 C N 0.833 120.078 119.300 -0.091 0.000 2.673 26 C HA 0.384 4.843 4.460 -0.001 0.000 0.264 26 C C 0.392 175.356 174.990 -0.043 0.000 1.304 26 C CA -0.194 58.793 59.018 -0.052 0.000 1.727 26 C CB -0.294 27.432 27.740 -0.022 0.000 1.932 26 C HN 0.534 nan 8.230 nan 0.000 0.563 27 K N 0.000 120.371 120.400 -0.048 0.000 3.363 27 K HA -0.191 4.128 4.320 -0.001 0.000 0.313 27 K C 0.698 177.281 176.600 -0.028 0.000 1.259 27 K CA 1.256 57.521 56.287 -0.036 0.000 0.942 27 K CB -2.267 30.213 32.500 -0.033 0.000 1.229 27 K HN 0.610 nan 8.250 nan 0.000 0.440 28 V N -0.434 119.467 119.914 -0.022 0.000 3.054 28 V HA 0.195 4.314 4.120 -0.001 0.000 0.227 28 V C 1.143 177.227 176.094 -0.017 0.000 1.252 28 V CA 0.739 63.029 62.300 -0.018 0.000 1.279 28 V CB 0.126 31.943 31.823 -0.010 0.000 1.118 28 V HN 0.423 nan 8.190 nan 0.000 0.504 29 A N 3.000 125.818 122.820 -0.003 0.000 2.520 29 A HA 0.407 4.726 4.320 -0.001 0.000 0.235 29 A C -2.224 175.354 177.584 -0.011 0.000 1.065 29 A CA -0.372 51.672 52.037 0.011 0.000 0.764 29 A CB -0.654 18.367 19.000 0.036 0.000 1.002 29 A HN 0.320 nan 8.150 nan 0.000 0.502 30 P HA 0.293 nan 4.420 nan 0.000 0.276 30 P C -0.500 176.806 177.300 0.010 0.000 1.261 30 P CA -0.413 62.617 63.100 -0.115 0.000 0.800 30 P CB 0.592 32.219 31.700 -0.121 0.000 1.066 31 R N 0.278 120.758 120.500 -0.034 0.000 2.531 31 R HA 0.240 4.579 4.340 -0.001 0.000 0.273 31 R C 0.450 177.047 176.300 0.494 0.000 1.070 31 R CA -0.446 55.783 56.100 0.216 0.000 1.112 31 R CB 0.072 30.500 30.300 0.213 0.000 1.049 31 R HN 0.476 nan 8.270 nan 0.000 0.508 32 D N 1.118 121.763 120.400 0.408 0.000 2.361 32 D HA 0.116 4.756 4.640 -0.001 0.000 0.239 32 D C -0.635 176.057 176.300 0.654 0.000 1.200 32 D CA 0.270 54.522 54.000 0.420 0.000 0.915 32 D CB 0.643 41.561 40.800 0.197 0.000 1.170 32 D HN 0.395 nan 8.370 nan 0.000 0.444 33 W N 0.395 121.885 121.300 0.316 0.000 2.989 33 W HA 0.462 5.121 4.660 -0.002 0.000 0.344 33 W C -1.579 174.987 176.519 0.079 0.000 1.233 33 W CA -0.965 56.434 57.345 0.090 0.000 1.187 33 W CB 0.057 29.522 29.460 0.009 0.000 1.443 33 W HN 0.518 nan 8.180 nan 0.000 0.573 34 K N 0.009 120.500 120.400 0.151 0.000 2.556 34 K HA 0.670 4.989 4.320 -0.001 0.000 0.274 34 K C -2.097 174.634 176.600 0.219 0.000 0.966 34 K CA -0.883 55.414 56.287 0.018 0.000 0.865 34 K CB 2.256 34.729 32.500 -0.044 0.000 1.444 34 K HN 0.250 nan 8.250 nan 0.000 0.433 35 V N 1.799 121.829 119.914 0.194 0.000 2.432 35 V HA 0.294 4.414 4.120 -0.001 0.000 0.275 35 V C -0.496 175.661 176.094 0.104 0.000 1.043 35 V CA -0.283 62.127 62.300 0.183 0.000 0.925 35 V CB 0.987 32.920 31.823 0.184 0.000 0.985 35 V HN 0.799 nan 8.190 nan 0.000 0.466 36 K N 5.608 126.076 120.400 0.114 0.000 2.646 36 K HA 0.353 4.673 4.320 -0.001 0.000 0.210 36 K C 0.578 177.263 176.600 0.141 0.000 1.020 36 K CA 0.159 56.501 56.287 0.092 0.000 1.040 36 K CB 0.162 32.697 32.500 0.058 0.000 1.253 36 K HN 0.878 nan 8.250 nan 0.000 0.532 37 N N 2.063 120.833 118.700 0.116 0.000 2.255 37 N HA -0.399 4.341 4.740 -0.001 0.000 0.167 37 N C -0.312 175.289 175.510 0.153 0.000 0.511 37 N CA 2.185 55.313 53.050 0.130 0.000 1.462 37 N CB -0.847 37.718 38.487 0.131 0.000 1.370 37 N HN 0.482 nan 8.380 nan 0.000 0.407 38 K N -0.021 120.489 120.400 0.183 0.000 2.455 38 K HA 0.301 4.620 4.320 -0.001 0.000 0.206 38 K C -0.743 175.793 176.600 -0.106 0.000 1.027 38 K CA -0.131 56.232 56.287 0.126 0.000 1.113 38 K CB 0.340 32.935 32.500 0.158 0.000 0.850 38 K HN 0.482 nan 8.250 nan 0.000 0.503 39 H N -0.195 118.940 119.070 0.108 0.000 2.529 39 H HA 0.354 4.909 4.556 -0.002 0.000 0.348 39 H C -1.237 174.146 175.328 0.093 0.000 1.152 39 H CA -0.956 55.151 56.048 0.098 0.000 1.202 39 H CB 1.593 31.398 29.762 0.072 0.000 1.562 39 H HN -0.099 nan 8.280 nan 0.000 0.515 40 L N 2.026 123.386 121.223 0.228 0.000 2.265 40 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 40 L C -0.198 176.822 176.870 0.248 0.000 1.033 40 L CA -0.462 54.495 54.840 0.196 0.000 0.814 40 L CB 0.669 42.786 42.059 0.096 0.000 1.203 40 L HN 0.579 nan 8.230 nan 0.000 0.423 41 R N 5.812 126.392 120.500 0.133 0.000 2.202 41 R HA 0.510 4.850 4.340 -0.001 0.000 0.334 41 R C -1.149 175.132 176.300 -0.033 0.000 1.036 41 R CA -0.353 55.735 56.100 -0.022 0.000 0.878 41 R CB 0.359 30.477 30.300 -0.303 0.000 1.067 41 R HN 0.776 nan 8.270 nan 0.000 0.457 42 I N 5.947 126.605 120.570 0.146 0.000 2.307 42 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 42 I C -0.477 175.720 176.117 0.133 0.000 1.021 42 I CA -0.764 60.663 61.300 0.212 0.000 1.224 42 I CB 0.600 38.825 38.000 0.375 0.000 1.376 42 I HN 0.529 nan 8.210 nan 0.000 0.470 43 Y N 5.198 125.654 120.300 0.260 0.000 2.379 43 Y HA 0.071 4.620 4.550 -0.001 0.000 0.337 43 Y C 1.670 177.674 175.900 0.173 0.000 1.238 43 Y CA -0.187 58.015 58.100 0.169 0.000 1.405 43 Y CB 0.294 38.769 38.460 0.024 0.000 1.310 43 Y HN 0.496 nan 8.280 nan 0.000 0.569 44 N N 0.940 119.840 118.700 0.334 0.000 2.289 44 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 44 N C -0.010 175.629 175.510 0.214 0.000 1.016 44 N CA 1.239 54.440 53.050 0.251 0.000 0.872 44 N CB 0.053 38.694 38.487 0.257 0.000 0.973 44 N HN 0.581 nan 8.380 nan 0.000 0.433 45 M N 0.100 119.837 119.600 0.227 0.000 2.598 45 M HA 0.261 4.741 4.480 -0.001 0.000 0.317 45 M C 0.230 176.633 176.300 0.173 0.000 1.179 45 M CA -0.967 54.443 55.300 0.183 0.000 0.936 45 M CB 2.692 35.432 32.600 0.234 0.000 1.713 45 M HN 0.068 nan 8.290 nan 0.000 0.460 46 C N 0.322 119.706 119.300 0.140 0.000 2.705 46 C HA 0.243 4.702 4.460 -0.001 0.000 0.348 46 C C 1.662 176.737 174.990 0.142 0.000 1.386 46 C CA -0.448 58.654 59.018 0.139 0.000 2.361 46 C CB 0.138 27.940 27.740 0.104 0.000 2.486 46 C HN 1.024 nan 8.230 nan 0.000 0.728 47 K N 0.319 120.791 120.400 0.120 0.000 2.097 47 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 47 K C 2.140 178.824 176.600 0.139 0.000 1.050 47 K CA 2.230 58.593 56.287 0.126 0.000 0.938 47 K CB -0.679 31.865 32.500 0.073 0.000 0.718 47 K HN 0.895 nan 8.250 nan 0.000 0.442 48 T N -0.323 114.288 114.554 0.096 0.000 2.746 48 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 48 T C 1.992 176.735 174.700 0.072 0.000 1.039 48 T CA 1.510 63.651 62.100 0.067 0.000 1.142 48 T CB -0.527 68.370 68.868 0.049 0.000 0.866 48 T HN 0.301 nan 8.240 nan 0.000 0.444 49 C N 0.690 120.047 119.300 0.096 0.000 2.450 49 C HA 0.112 4.571 4.460 -0.001 0.000 0.279 49 C C 2.304 177.382 174.990 0.146 0.000 1.335 49 C CA -0.440 58.634 59.018 0.095 0.000 1.749 49 C CB -1.396 26.392 27.740 0.080 0.000 1.963 49 C HN 0.566 nan 8.230 nan 0.000 0.501 50 F N 3.131 123.101 119.950 0.033 0.000 2.046 50 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 50 F C 2.156 177.966 175.800 0.017 0.000 1.123 50 F CA 1.963 59.973 58.000 0.017 0.000 1.199 50 F CB -0.749 38.206 39.000 -0.075 0.000 0.972 50 F HN 0.171 nan 8.300 nan 0.000 0.474 51 N N 0.770 119.375 118.700 -0.158 0.000 2.149 51 N HA -0.243 4.496 4.740 -0.001 0.000 0.188 51 N C 1.633 177.040 175.510 -0.173 0.000 1.019 51 N CA 1.494 54.402 53.050 -0.238 0.000 0.857 51 N CB -0.986 37.462 38.487 -0.066 0.000 0.997 51 N HN 0.451 nan 8.380 nan 0.000 0.426 52 N N 0.826 119.480 118.700 -0.076 0.000 2.084 52 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 52 N C 1.631 177.113 175.510 -0.047 0.000 1.030 52 N CA 1.907 54.932 53.050 -0.042 0.000 0.849 52 N CB -0.304 38.182 38.487 -0.002 0.000 1.012 52 N HN 0.231 nan 8.380 nan 0.000 0.423 53 S N -0.317 115.364 115.700 -0.031 0.000 2.419 53 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 53 S C 1.894 176.473 174.600 -0.035 0.000 1.016 53 S CA 0.710 58.920 58.200 0.018 0.000 0.974 53 S CB -0.480 62.818 63.200 0.162 0.000 0.786 53 S HN 0.282 nan 8.310 nan 0.000 0.492 54 I N 2.768 123.249 120.570 -0.148 0.000 2.286 54 I HA -0.065 4.105 4.170 -0.001 0.000 0.245 54 I C 2.020 178.086 176.117 -0.084 0.000 1.104 54 I CA 1.073 62.290 61.300 -0.139 0.000 1.397 54 I CB -1.448 36.401 38.000 -0.252 0.000 1.072 54 I HN 0.260 nan 8.210 nan 0.000 0.417 55 D N 1.164 121.514 120.400 -0.084 0.000 2.123 55 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 55 D C 2.072 178.352 176.300 -0.034 0.000 0.992 55 D CA 1.382 55.351 54.000 -0.052 0.000 0.833 55 D CB -0.123 40.650 40.800 -0.045 0.000 0.954 55 D HN 0.532 nan 8.370 nan 0.000 0.455 56 I N -3.313 117.240 120.570 -0.027 0.000 3.684 56 I HA 0.276 4.446 4.170 -0.001 0.000 0.304 56 I C 1.138 177.243 176.117 -0.020 0.000 1.278 56 I CA 0.598 61.888 61.300 -0.016 0.000 1.272 56 I CB -0.007 37.991 38.000 -0.003 0.000 1.029 56 I HN 0.002 nan 8.210 nan 0.000 0.458 57 G N 1.956 110.738 108.800 -0.029 0.000 2.176 57 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.252 57 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.252 57 G C -0.394 174.472 174.900 -0.056 0.000 1.024 57 G CA 0.520 45.598 45.100 -0.037 0.000 0.755 57 G HN 0.611 nan 8.290 nan 0.000 0.507 58 D N 0.333 120.696 120.400 -0.062 0.000 2.303 58 D HA 0.485 5.124 4.640 -0.001 0.000 0.236 58 D C 0.880 177.023 176.300 -0.262 0.000 1.068 58 D CA -0.359 53.581 54.000 -0.099 0.000 0.830 58 D CB 0.989 41.778 40.800 -0.017 0.000 1.109 58 D HN 0.152 nan 8.370 nan 0.000 0.496 59 D N 1.221 121.395 120.400 -0.377 0.000 2.395 59 D HA -0.013 4.626 4.640 -0.001 0.000 0.213 59 D C 1.011 177.035 176.300 -0.460 0.000 1.110 59 D CA -0.065 53.459 54.000 -0.795 0.000 0.835 59 D CB -0.069 40.402 40.800 -0.548 0.000 0.965 59 D HN 0.256 nan 8.370 nan 0.000 0.505 60 T N -0.035 114.320 114.554 -0.333 0.000 2.685 60 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 60 T C 0.766 175.182 174.700 -0.473 0.000 1.034 60 T CA 1.466 63.308 62.100 -0.429 0.000 1.149 60 T CB -0.413 68.058 68.868 -0.661 0.000 0.860 60 T HN 0.318 nan 8.240 nan 0.000 0.449 61 Y N -0.112 120.217 120.300 0.048 0.000 2.458 61 Y HA 0.276 4.825 4.550 -0.001 0.000 0.256 61 Y C 1.059 177.129 175.900 0.283 0.000 1.159 61 Y CA -1.023 57.166 58.100 0.147 0.000 1.261 61 Y CB -0.535 38.013 38.460 0.148 0.000 1.119 61 Y HN 0.362 nan 8.280 nan 0.000 0.524 62 H N 0.313 119.518 119.070 0.224 0.000 2.972 62 H HA 0.354 4.910 4.556 -0.001 0.000 0.343 62 H C 0.778 176.214 175.328 0.179 0.000 1.054 62 H CA 0.650 56.842 56.048 0.240 0.000 1.412 62 H CB 0.570 30.463 29.762 0.219 0.000 1.385 62 H HN 0.484 nan 8.280 nan 0.000 0.600 63 G N 1.336 110.315 108.800 0.298 0.000 2.369 63 G HA2 0.157 4.117 3.960 -0.001 0.000 0.293 63 G HA3 0.157 4.117 3.960 -0.001 0.000 0.293 63 G C -1.835 173.237 174.900 0.286 0.000 1.301 63 G CA -0.679 44.537 45.100 0.194 0.000 0.913 63 G HN 0.927 nan 8.290 nan 0.000 0.540 64 H N -2.953 116.195 119.070 0.131 0.000 2.987 64 H HA 0.655 5.210 4.556 -0.001 0.000 0.316 64 H C -1.972 173.364 175.328 0.013 0.000 1.380 64 H CA -0.684 55.409 56.048 0.076 0.000 1.160 64 H CB 1.301 31.047 29.762 -0.026 0.000 1.865 64 H HN 1.028 nan 8.280 nan 0.000 0.521 65 V N 1.935 121.927 119.914 0.130 0.000 2.525 65 V HA 0.184 4.304 4.120 -0.001 0.000 0.299 65 V C -0.673 175.388 176.094 -0.056 0.000 1.034 65 V CA -0.734 61.542 62.300 -0.040 0.000 0.863 65 V CB 1.539 33.337 31.823 -0.042 0.000 0.999 65 V HN 0.667 nan 8.190 nan 0.000 0.423 66 D N 3.173 123.489 120.400 -0.140 0.000 2.302 66 D HA 0.422 5.061 4.640 -0.001 0.000 0.248 66 D C -0.855 175.265 176.300 -0.300 0.000 1.094 66 D CA 0.225 54.178 54.000 -0.079 0.000 0.897 66 D CB 1.351 42.114 40.800 -0.062 0.000 1.200 66 D HN 0.487 nan 8.370 nan 0.000 0.429 67 W N 1.724 123.112 121.300 0.146 0.000 2.781 67 W HA 0.307 4.966 4.660 -0.001 0.000 0.333 67 W C -0.447 176.135 176.519 0.105 0.000 1.047 67 W CA -1.125 56.285 57.345 0.109 0.000 1.236 67 W CB 1.043 30.524 29.460 0.036 0.000 1.394 67 W HN 0.140 nan 8.180 nan 0.000 0.466 68 L N 4.398 125.777 121.223 0.260 0.000 2.455 68 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 68 L C 0.712 177.586 176.870 0.007 0.000 1.174 68 L CA 0.897 55.703 54.840 -0.056 0.000 0.869 68 L CB 0.598 42.641 42.059 -0.026 0.000 1.130 68 L HN 0.688 nan 8.230 nan 0.000 0.474 69 M N 4.016 123.543 119.600 -0.121 0.000 2.595 69 M HA 0.077 4.557 4.480 -0.001 0.000 0.248 69 M C -0.668 175.375 176.300 -0.428 0.000 1.119 69 M CA 0.512 55.652 55.300 -0.266 0.000 1.079 69 M CB -0.095 32.264 32.600 -0.401 0.000 1.472 69 M HN 0.481 nan 8.290 nan 0.000 0.501 70 Y N -1.386 118.892 120.300 -0.036 0.000 2.567 70 Y HA 0.504 5.055 4.550 0.003 0.000 0.333 70 Y C 1.089 176.992 175.900 0.004 0.000 1.106 70 Y CA -0.715 57.374 58.100 -0.018 0.000 1.157 70 Y CB 0.991 39.432 38.460 -0.032 0.000 1.277 70 Y HN -0.104 nan 8.280 nan 0.000 0.490 71 A N -0.199 122.731 122.820 0.183 0.000 1.968 71 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 71 A C 0.324 177.970 177.584 0.103 0.000 1.169 71 A CA 1.261 53.369 52.037 0.119 0.000 0.638 71 A CB -0.164 18.893 19.000 0.095 0.000 0.812 71 A HN 0.665 nan 8.150 nan 0.000 0.446 72 D N -0.036 120.428 120.400 0.106 0.000 2.308 72 D HA 0.457 5.097 4.640 -0.001 0.000 0.242 72 D C -0.108 176.213 176.300 0.034 0.000 1.059 72 D CA 0.094 54.126 54.000 0.053 0.000 0.830 72 D CB 1.698 42.513 40.800 0.025 0.000 1.161 72 D HN 0.300 nan 8.370 nan 0.000 0.494 73 S N 0.000 115.717 115.700 0.029 0.000 2.498 73 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 73 S CA 0.000 58.208 58.200 0.013 0.000 1.107 73 S CB 0.000 63.220 63.200 0.033 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517