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 3lt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRNWK 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 0.000 176.310 176.300 0.017 0.000 0.000 5 D CA 0.000 54.006 54.000 0.010 0.000 0.000 5 D CB 0.000 40.804 40.800 0.006 0.000 0.000 6 D N 1.948 122.366 120.400 0.029 0.000 2.144 6 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 6 D C 1.152 177.480 176.300 0.047 0.000 0.978 6 D CA 0.749 54.775 54.000 0.043 0.000 0.833 6 D CB 0.275 41.105 40.800 0.050 0.000 0.961 6 D HN 0.467 nan 8.370 nan 0.000 0.470 7 D N 1.025 121.451 120.400 0.044 0.000 2.190 7 D HA -0.139 4.501 4.640 -0.001 0.000 0.200 7 D C 1.399 177.697 176.300 -0.005 0.000 0.992 7 D CA 0.883 54.901 54.000 0.029 0.000 0.854 7 D CB -0.129 40.691 40.800 0.034 0.000 0.936 7 D HN 0.212 nan 8.370 nan 0.000 0.462 8 D N 0.266 120.662 120.400 -0.007 0.000 2.183 8 D HA -0.063 4.576 4.640 -0.001 0.000 0.203 8 D C 1.952 178.238 176.300 -0.024 0.000 0.969 8 D CA 0.548 54.532 54.000 -0.028 0.000 0.842 8 D CB 0.036 40.817 40.800 -0.032 0.000 0.957 8 D HN 0.294 nan 8.370 nan 0.000 0.484 9 K N 0.735 121.142 120.400 0.010 0.000 2.026 9 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 9 K C 2.043 178.719 176.600 0.126 0.000 1.048 9 K CA 1.017 57.329 56.287 0.042 0.000 0.929 9 K CB -0.017 32.541 32.500 0.097 0.000 0.713 9 K HN -0.080 nan 8.250 nan 0.000 0.439 10 K N 1.256 121.727 120.400 0.119 0.000 2.032 10 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 10 K C 2.016 178.646 176.600 0.050 0.000 1.048 10 K CA 2.093 58.453 56.287 0.122 0.000 0.927 10 K CB -0.675 31.865 32.500 0.066 0.000 0.712 10 K HN 0.007 nan 8.250 nan 0.000 0.441 11 T N 1.303 115.840 114.554 -0.028 0.000 2.684 11 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 11 T C 1.492 176.142 174.700 -0.083 0.000 1.036 11 T CA 1.685 63.735 62.100 -0.084 0.000 1.148 11 T CB -0.444 68.361 68.868 -0.105 0.000 0.863 11 T HN 0.298 nan 8.240 nan 0.000 0.436 12 N N -0.044 118.606 118.700 -0.083 0.000 2.244 12 N HA -0.052 4.687 4.740 -0.001 0.000 0.183 12 N C 1.494 176.921 175.510 -0.139 0.000 1.016 12 N CA 0.829 53.795 53.050 -0.139 0.000 0.866 12 N CB -0.402 37.971 38.487 -0.190 0.000 0.980 12 N HN 0.574 nan 8.380 nan 0.000 0.430 13 W N 1.538 122.761 121.300 -0.129 0.000 2.354 13 W HA 0.005 4.664 4.660 -0.002 0.000 0.315 13 W C 2.047 178.414 176.519 -0.253 0.000 1.206 13 W CA 0.402 57.652 57.345 -0.160 0.000 1.290 13 W CB -0.333 29.047 29.460 -0.135 0.000 1.152 13 W HN 0.002 nan 8.180 nan 0.000 0.489 14 L N 0.188 121.394 121.223 -0.028 0.000 2.079 14 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 14 L C 2.509 179.273 176.870 -0.175 0.000 1.081 14 L CA 1.303 55.995 54.840 -0.247 0.000 0.752 14 L CB -0.923 40.978 42.059 -0.263 0.000 0.896 14 L HN -0.004 nan 8.230 nan 0.000 0.433 15 K N 0.116 120.441 120.400 -0.126 0.000 2.026 15 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 15 K C 2.306 178.880 176.600 -0.044 0.000 1.048 15 K CA 1.499 57.724 56.287 -0.102 0.000 0.929 15 K CB -0.076 32.356 32.500 -0.114 0.000 0.713 15 K HN 0.183 nan 8.250 nan 0.000 0.439 16 R N 0.869 121.338 120.500 -0.052 0.000 2.070 16 R HA -0.096 4.244 4.340 -0.001 0.000 0.233 16 R C 2.357 178.666 176.300 0.014 0.000 1.137 16 R CA 1.395 57.480 56.100 -0.025 0.000 0.945 16 R CB -0.329 29.939 30.300 -0.053 0.000 0.845 16 R HN 0.122 nan 8.270 nan 0.000 0.430 17 I N 0.009 120.587 120.570 0.014 0.000 2.194 17 I HA -0.349 3.820 4.170 -0.001 0.000 0.246 17 I C 2.215 178.300 176.117 -0.055 0.000 1.093 17 I CA 1.572 62.830 61.300 -0.070 0.000 1.355 17 I CB -0.382 37.393 38.000 -0.375 0.000 1.046 17 I HN 0.307 nan 8.210 nan 0.000 0.413 18 Y N 1.238 121.430 120.300 -0.181 0.000 2.293 18 Y HA -0.210 4.339 4.550 -0.001 0.000 0.291 18 Y C 2.688 178.540 175.900 -0.081 0.000 1.137 18 Y CA 1.571 59.582 58.100 -0.147 0.000 1.202 18 Y CB -0.214 38.110 38.460 -0.227 0.000 0.990 18 Y HN -0.011 nan 8.280 nan 0.000 0.537 19 R N -0.132 120.314 120.500 -0.089 0.000 2.100 19 R HA -0.038 4.302 4.340 -0.001 0.000 0.220 19 R C 1.910 178.137 176.300 -0.123 0.000 1.091 19 R CA 1.441 57.469 56.100 -0.119 0.000 0.986 19 R CB -0.282 29.998 30.300 -0.033 0.000 0.888 19 R HN 0.349 nan 8.270 nan 0.000 0.444 20 V N -1.301 118.568 119.914 -0.075 0.000 3.623 20 V HA 0.254 4.373 4.120 -0.001 0.000 0.271 20 V C 0.295 176.361 176.094 -0.046 0.000 1.248 20 V CA 0.317 62.589 62.300 -0.046 0.000 1.156 20 V CB -0.343 31.475 31.823 -0.008 0.000 0.870 20 V HN 0.095 nan 8.190 nan 0.000 0.453 21 R N 2.244 122.698 120.500 -0.076 0.000 2.415 21 R HA 0.443 4.782 4.340 -0.001 0.000 0.292 21 R C -2.765 173.475 176.300 -0.101 0.000 1.295 21 R CA -1.635 54.433 56.100 -0.053 0.000 1.137 21 R CB 1.537 31.834 30.300 -0.005 0.000 1.135 21 R HN 0.351 nan 8.270 nan 0.000 0.560 22 P HA -0.025 nan 4.420 nan 0.000 0.274 22 P C 0.366 177.637 177.300 -0.049 0.000 1.260 22 P CA -0.542 62.496 63.100 -0.102 0.000 0.793 22 P CB 0.632 32.290 31.700 -0.070 0.000 1.048 23 C N 1.253 120.538 119.300 -0.026 0.000 2.067 23 C HA -0.062 4.397 4.460 -0.001 0.000 0.397 23 C C 2.364 177.342 174.990 -0.021 0.000 1.545 23 C CA 0.398 59.420 59.018 0.008 0.000 1.460 23 C CB -1.591 26.156 27.740 0.012 0.000 2.591 23 C HN 0.411 nan 8.230 nan 0.000 0.585 24 V N 3.604 123.512 119.914 -0.011 0.000 2.913 24 V HA -0.054 4.066 4.120 -0.001 0.000 0.260 24 V C 2.120 178.057 176.094 -0.262 0.000 1.098 24 V CA 2.169 64.427 62.300 -0.071 0.000 1.121 24 V CB -0.801 31.038 31.823 0.026 0.000 0.714 24 V HN 0.937 nan 8.190 nan 0.000 0.487 25 K N 1.530 121.770 120.400 -0.266 0.000 2.172 25 K HA 0.064 4.383 4.320 -0.001 0.000 0.203 25 K C 2.017 178.509 176.600 -0.182 0.000 1.040 25 K CA 1.871 57.936 56.287 -0.370 0.000 0.974 25 K CB -0.770 31.556 32.500 -0.291 0.000 0.857 25 K HN 0.711 nan 8.250 nan 0.000 0.464 26 C N 0.585 119.829 119.300 -0.093 0.000 2.634 26 C HA 0.387 4.847 4.460 -0.001 0.000 0.268 26 C C 0.664 175.627 174.990 -0.044 0.000 1.322 26 C CA -0.034 58.953 59.018 -0.052 0.000 1.737 26 C CB -0.121 27.606 27.740 -0.021 0.000 1.976 26 C HN 0.541 nan 8.230 nan 0.000 0.547 27 K N -0.145 120.225 120.400 -0.050 0.000 3.606 27 K HA -0.190 4.129 4.320 -0.001 0.000 0.289 27 K C 0.841 177.424 176.600 -0.028 0.000 1.221 27 K CA 1.522 57.786 56.287 -0.038 0.000 1.028 27 K CB -2.247 30.232 32.500 -0.034 0.000 1.299 27 K HN 0.592 nan 8.250 nan 0.000 0.454 28 V N 0.104 120.005 119.914 -0.022 0.000 2.721 28 V HA 0.225 4.344 4.120 -0.001 0.000 0.236 28 V C 1.373 177.458 176.094 -0.016 0.000 1.116 28 V CA 0.829 63.118 62.300 -0.017 0.000 1.148 28 V CB -0.226 31.591 31.823 -0.009 0.000 0.886 28 V HN 0.408 nan 8.190 nan 0.000 0.490 29 A N 3.156 125.975 122.820 -0.002 0.000 2.520 29 A HA 0.351 4.670 4.320 -0.001 0.000 0.235 29 A C -2.060 175.519 177.584 -0.009 0.000 1.065 29 A CA -0.381 51.663 52.037 0.012 0.000 0.764 29 A CB -0.723 18.298 19.000 0.035 0.000 1.002 29 A HN 0.355 nan 8.150 nan 0.000 0.502 30 P HA 0.247 nan 4.420 nan 0.000 0.276 30 P C -0.510 176.811 177.300 0.035 0.000 1.252 30 P CA -0.367 62.674 63.100 -0.099 0.000 0.802 30 P CB 0.622 32.263 31.700 -0.099 0.000 1.035 31 R N 0.863 121.362 120.500 -0.001 0.000 2.582 31 R HA 0.192 4.531 4.340 -0.001 0.000 0.271 31 R C 0.909 177.508 176.300 0.497 0.000 1.078 31 R CA -0.400 55.843 56.100 0.239 0.000 1.127 31 R CB -0.025 30.420 30.300 0.243 0.000 1.038 31 R HN 0.475 nan 8.270 nan 0.000 0.500 32 N N 1.722 120.657 118.700 0.392 0.000 2.371 32 N HA 0.103 4.843 4.740 -0.001 0.000 0.243 32 N C -1.132 174.790 175.510 0.686 0.000 1.287 32 N CA 0.152 53.440 53.050 0.397 0.000 0.911 32 N CB 0.584 39.136 38.487 0.107 0.000 1.142 32 N HN 0.492 nan 8.380 nan 0.000 0.451 33 W N 0.023 121.545 121.300 0.370 0.000 3.059 33 W HA 0.456 5.115 4.660 -0.002 0.000 0.329 33 W C -1.527 175.105 176.519 0.188 0.000 1.246 33 W CA -0.884 56.603 57.345 0.236 0.000 1.190 33 W CB 0.008 29.506 29.460 0.063 0.000 1.423 33 W HN 0.607 nan 8.180 nan 0.000 0.571 34 K N -0.082 120.454 120.400 0.226 0.000 2.533 34 K HA 0.697 5.016 4.320 -0.001 0.000 0.272 34 K C -1.978 174.766 176.600 0.240 0.000 0.985 34 K CA -0.998 55.304 56.287 0.025 0.000 0.876 34 K CB 2.231 34.713 32.500 -0.030 0.000 1.452 34 K HN 0.213 nan 8.250 nan 0.000 0.439 35 V N 2.271 122.305 119.914 0.200 0.000 2.385 35 V HA 0.206 4.326 4.120 -0.001 0.000 0.269 35 V C -0.374 175.791 176.094 0.118 0.000 1.043 35 V CA -0.334 62.084 62.300 0.197 0.000 0.906 35 V CB 0.598 32.538 31.823 0.195 0.000 0.995 35 V HN 0.806 nan 8.190 nan 0.000 0.467 36 K N 6.896 127.369 120.400 0.122 0.000 2.432 36 K HA 0.360 4.679 4.320 -0.001 0.000 0.226 36 K C 0.813 177.492 176.600 0.132 0.000 1.057 36 K CA -0.300 56.040 56.287 0.088 0.000 1.034 36 K CB 0.317 32.837 32.500 0.032 0.000 1.561 36 K HN 0.684 nan 8.250 nan 0.000 0.492 37 N N 2.601 121.375 118.700 0.124 0.000 3.921 37 N HA -0.363 4.377 4.740 -0.001 0.000 0.223 37 N C -0.104 175.520 175.510 0.190 0.000 0.286 37 N CA 2.332 55.464 53.050 0.137 0.000 2.641 37 N CB -1.169 37.385 38.487 0.110 0.000 1.423 37 N HN 0.563 nan 8.380 nan 0.000 0.343 38 K N 0.731 121.291 120.400 0.267 0.000 2.358 38 K HA 0.237 4.556 4.320 -0.001 0.000 0.200 38 K C -0.393 176.256 176.600 0.082 0.000 1.030 38 K CA 0.034 56.466 56.287 0.242 0.000 1.097 38 K CB 0.200 32.797 32.500 0.162 0.000 0.862 38 K HN 0.521 nan 8.250 nan 0.000 0.534 39 H N -0.769 118.382 119.070 0.135 0.000 2.621 39 H HA 0.337 4.891 4.556 -0.003 0.000 0.360 39 H C -1.312 174.090 175.328 0.124 0.000 1.163 39 H CA -1.046 55.080 56.048 0.129 0.000 1.194 39 H CB 1.447 31.267 29.762 0.096 0.000 1.649 39 H HN -0.135 nan 8.280 nan 0.000 0.532 40 L N 1.677 123.057 121.223 0.261 0.000 2.264 40 L HA 0.384 4.723 4.340 -0.001 0.000 0.289 40 L C -0.039 176.997 176.870 0.278 0.000 1.044 40 L CA -0.431 54.547 54.840 0.230 0.000 0.807 40 L CB 0.556 42.695 42.059 0.133 0.000 1.192 40 L HN 0.599 nan 8.230 nan 0.000 0.425 41 R N 6.003 126.605 120.500 0.171 0.000 2.196 41 R HA 0.483 4.822 4.340 -0.001 0.000 0.340 41 R C -1.120 175.188 176.300 0.014 0.000 1.043 41 R CA -0.324 55.782 56.100 0.010 0.000 0.883 41 R CB 0.276 30.410 30.300 -0.277 0.000 1.078 41 R HN 0.778 nan 8.270 nan 0.000 0.462 42 I N 6.263 126.935 120.570 0.170 0.000 2.291 42 I HA 0.164 4.334 4.170 -0.001 0.000 0.290 42 I C -0.362 175.837 176.117 0.137 0.000 1.050 42 I CA -0.761 60.691 61.300 0.253 0.000 1.245 42 I CB 0.417 38.662 38.000 0.409 0.000 1.405 42 I HN 0.551 nan 8.210 nan 0.000 0.478 43 Y N 5.137 125.596 120.300 0.264 0.000 2.457 43 Y HA 0.012 4.561 4.550 -0.001 0.000 0.341 43 Y C 1.690 177.697 175.900 0.179 0.000 1.240 43 Y CA -0.020 58.183 58.100 0.172 0.000 1.437 43 Y CB 0.250 38.724 38.460 0.023 0.000 1.328 43 Y HN 0.494 nan 8.280 nan 0.000 0.588 44 N N 0.753 119.650 118.700 0.328 0.000 2.309 44 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 44 N C -0.090 175.553 175.510 0.222 0.000 1.018 44 N CA 1.199 54.404 53.050 0.257 0.000 0.876 44 N CB 0.064 38.712 38.487 0.267 0.000 0.972 44 N HN 0.582 nan 8.380 nan 0.000 0.434 45 M N -0.272 119.468 119.600 0.234 0.000 2.716 45 M HA 0.293 4.772 4.480 -0.001 0.000 0.307 45 M C 0.133 176.534 176.300 0.169 0.000 1.223 45 M CA -1.018 54.393 55.300 0.184 0.000 0.871 45 M CB 2.724 35.464 32.600 0.233 0.000 1.739 45 M HN 0.036 nan 8.290 nan 0.000 0.475 46 C N -0.124 119.257 119.300 0.136 0.000 2.633 46 C HA 0.296 4.755 4.460 -0.001 0.000 0.345 46 C C 1.663 176.728 174.990 0.125 0.000 1.384 46 C CA -0.377 58.720 59.018 0.132 0.000 2.418 46 C CB 0.168 27.969 27.740 0.102 0.000 2.425 46 C HN 1.062 nan 8.230 nan 0.000 0.705 47 K N 0.245 120.702 120.400 0.096 0.000 2.103 47 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 47 K C 2.024 178.694 176.600 0.117 0.000 1.052 47 K CA 2.124 58.466 56.287 0.091 0.000 0.945 47 K CB -0.651 31.871 32.500 0.037 0.000 0.722 47 K HN 0.862 nan 8.250 nan 0.000 0.443 48 T N -0.098 114.506 114.554 0.083 0.000 2.684 48 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 48 T C 1.965 176.706 174.700 0.068 0.000 1.036 48 T CA 1.562 63.699 62.100 0.061 0.000 1.148 48 T CB -0.547 68.347 68.868 0.045 0.000 0.863 48 T HN 0.333 nan 8.240 nan 0.000 0.436 49 C N 0.593 119.948 119.300 0.091 0.000 2.467 49 C HA 0.149 4.608 4.460 -0.001 0.000 0.279 49 C C 2.308 177.389 174.990 0.152 0.000 1.347 49 C CA -0.552 58.522 59.018 0.093 0.000 1.748 49 C CB -1.418 26.367 27.740 0.075 0.000 1.977 49 C HN 0.566 nan 8.230 nan 0.000 0.501 50 F N 3.025 122.997 119.950 0.036 0.000 2.102 50 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 50 F C 2.134 177.949 175.800 0.025 0.000 1.105 50 F CA 1.803 59.822 58.000 0.031 0.000 1.239 50 F CB -0.644 38.321 39.000 -0.058 0.000 0.991 50 F HN 0.153 nan 8.300 nan 0.000 0.474 51 N N 0.781 119.421 118.700 -0.099 0.000 2.104 51 N HA -0.242 4.497 4.740 -0.001 0.000 0.190 51 N C 1.665 177.082 175.510 -0.154 0.000 1.024 51 N CA 1.551 54.485 53.050 -0.194 0.000 0.853 51 N CB -0.990 37.467 38.487 -0.050 0.000 1.008 51 N HN 0.432 nan 8.380 nan 0.000 0.424 52 N N 0.702 119.365 118.700 -0.062 0.000 2.104 52 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 52 N C 1.638 177.127 175.510 -0.035 0.000 1.024 52 N CA 1.806 54.836 53.050 -0.033 0.000 0.853 52 N CB -0.253 38.235 38.487 0.001 0.000 1.008 52 N HN 0.239 nan 8.380 nan 0.000 0.424 53 S N -0.091 115.596 115.700 -0.022 0.000 2.399 53 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 53 S C 1.922 176.507 174.600 -0.024 0.000 1.022 53 S CA 0.861 59.077 58.200 0.026 0.000 0.983 53 S CB -0.538 62.764 63.200 0.171 0.000 0.803 53 S HN 0.288 nan 8.310 nan 0.000 0.480 54 I N 2.936 123.427 120.570 -0.132 0.000 2.133 54 I HA -0.113 4.057 4.170 -0.001 0.000 0.238 54 I C 2.212 178.287 176.117 -0.070 0.000 1.074 54 I CA 1.398 62.626 61.300 -0.120 0.000 1.342 54 I CB -1.744 36.126 38.000 -0.217 0.000 1.053 54 I HN 0.248 nan 8.210 nan 0.000 0.404 55 D N 1.301 121.658 120.400 -0.072 0.000 2.149 55 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 55 D C 2.067 178.351 176.300 -0.027 0.000 1.001 55 D CA 1.654 55.628 54.000 -0.043 0.000 0.849 55 D CB -0.310 40.468 40.800 -0.037 0.000 0.939 55 D HN 0.590 nan 8.370 nan 0.000 0.449 56 I N -3.688 116.870 120.570 -0.021 0.000 3.578 56 I HA 0.253 4.422 4.170 -0.001 0.000 0.295 56 I C 1.107 177.216 176.117 -0.014 0.000 1.280 56 I CA 0.737 62.031 61.300 -0.011 0.000 1.347 56 I CB -0.035 37.966 38.000 0.001 0.000 1.051 56 I HN 0.052 nan 8.210 nan 0.000 0.460 57 G N 2.024 110.811 108.800 -0.022 0.000 2.171 57 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.238 57 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.238 57 G C -0.475 174.397 174.900 -0.047 0.000 1.039 57 G CA 0.389 45.472 45.100 -0.029 0.000 0.759 57 G HN 0.602 nan 8.290 nan 0.000 0.501 58 D N 0.399 120.765 120.400 -0.057 0.000 2.425 58 D HA 0.485 5.124 4.640 -0.001 0.000 0.240 58 D C 0.663 176.815 176.300 -0.246 0.000 1.080 58 D CA -0.352 53.593 54.000 -0.091 0.000 0.836 58 D CB 1.095 41.889 40.800 -0.009 0.000 1.125 58 D HN 0.132 nan 8.370 nan 0.000 0.525 59 D N 1.375 121.557 120.400 -0.364 0.000 2.402 59 D HA 0.005 4.645 4.640 -0.001 0.000 0.216 59 D C 0.886 176.888 176.300 -0.496 0.000 1.128 59 D CA -0.112 53.411 54.000 -0.796 0.000 0.833 59 D CB 0.058 40.559 40.800 -0.497 0.000 0.971 59 D HN 0.226 nan 8.370 nan 0.000 0.503 60 T N -0.163 114.181 114.554 -0.349 0.000 2.737 60 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 60 T C 0.783 175.188 174.700 -0.493 0.000 1.040 60 T CA 1.324 63.157 62.100 -0.445 0.000 1.142 60 T CB -0.379 68.079 68.868 -0.684 0.000 0.861 60 T HN 0.308 nan 8.240 nan 0.000 0.456 61 Y N -0.055 120.274 120.300 0.048 0.000 2.457 61 Y HA 0.255 4.804 4.550 -0.001 0.000 0.263 61 Y C 1.037 177.123 175.900 0.310 0.000 1.164 61 Y CA -0.951 57.246 58.100 0.163 0.000 1.274 61 Y CB -0.560 37.999 38.460 0.165 0.000 1.097 61 Y HN 0.355 nan 8.280 nan 0.000 0.523 62 H N 0.445 119.665 119.070 0.250 0.000 3.001 62 H HA 0.367 4.923 4.556 -0.001 0.000 0.334 62 H C 0.747 176.195 175.328 0.201 0.000 1.034 62 H CA 0.543 56.758 56.048 0.279 0.000 1.420 62 H CB 0.507 30.428 29.762 0.265 0.000 1.405 62 H HN 0.475 nan 8.280 nan 0.000 0.593 63 G N 1.716 110.710 108.800 0.323 0.000 2.368 63 G HA2 0.143 4.103 3.960 -0.001 0.000 0.302 63 G HA3 0.143 4.103 3.960 -0.001 0.000 0.302 63 G C -1.807 173.254 174.900 0.269 0.000 1.329 63 G CA -0.760 44.470 45.100 0.217 0.000 0.935 63 G HN 0.898 nan 8.290 nan 0.000 0.590 64 H N -2.921 116.194 119.070 0.075 0.000 2.967 64 H HA 0.733 5.288 4.556 -0.001 0.000 0.318 64 H C -1.923 173.383 175.328 -0.036 0.000 1.375 64 H CA -0.778 55.267 56.048 -0.006 0.000 1.132 64 H CB 1.418 31.068 29.762 -0.186 0.000 1.848 64 H HN 1.009 nan 8.280 nan 0.000 0.524 65 V N 1.768 121.722 119.914 0.067 0.000 2.577 65 V HA 0.211 4.330 4.120 -0.001 0.000 0.303 65 V C -0.835 175.232 176.094 -0.045 0.000 1.042 65 V CA -0.736 61.514 62.300 -0.084 0.000 0.872 65 V CB 1.694 33.478 31.823 -0.066 0.000 0.998 65 V HN 0.683 nan 8.190 nan 0.000 0.423 66 D N 3.002 123.316 120.400 -0.143 0.000 2.175 66 D HA 0.492 5.131 4.640 -0.001 0.000 0.248 66 D C -0.973 175.185 176.300 -0.237 0.000 1.047 66 D CA 0.076 54.057 54.000 -0.032 0.000 0.883 66 D CB 1.683 42.485 40.800 0.004 0.000 1.180 66 D HN 0.473 nan 8.370 nan 0.000 0.438 67 W N 1.717 123.107 121.300 0.149 0.000 2.715 67 W HA 0.313 4.972 4.660 -0.002 0.000 0.331 67 W C -0.386 176.163 176.519 0.050 0.000 1.031 67 W CA -1.120 56.280 57.345 0.091 0.000 1.237 67 W CB 1.045 30.524 29.460 0.032 0.000 1.378 67 W HN 0.143 nan 8.180 nan 0.000 0.454 68 L N 4.330 125.660 121.223 0.178 0.000 2.499 68 L HA 0.103 4.442 4.340 -0.001 0.000 0.273 68 L C 0.710 177.585 176.870 0.008 0.000 1.195 68 L CA 1.016 55.780 54.840 -0.127 0.000 0.882 68 L CB 0.545 42.557 42.059 -0.079 0.000 1.133 68 L HN 0.712 nan 8.230 nan 0.000 0.483 69 M N 3.897 123.460 119.600 -0.062 0.000 2.595 69 M HA 0.077 4.556 4.480 -0.001 0.000 0.248 69 M C -0.672 175.412 176.300 -0.360 0.000 1.119 69 M CA 0.521 55.701 55.300 -0.200 0.000 1.079 69 M CB -0.018 32.393 32.600 -0.315 0.000 1.472 69 M HN 0.510 nan 8.290 nan 0.000 0.501 70 Y N -1.679 118.599 120.300 -0.037 0.000 2.602 70 Y HA 0.530 5.082 4.550 0.003 0.000 0.330 70 Y C 1.010 176.911 175.900 0.002 0.000 1.114 70 Y CA -0.770 57.319 58.100 -0.017 0.000 1.182 70 Y CB 0.824 39.268 38.460 -0.027 0.000 1.305 70 Y HN -0.145 nan 8.280 nan 0.000 0.502 71 A N -0.616 122.313 122.820 0.182 0.000 1.975 71 A HA -0.008 4.311 4.320 -0.001 0.000 0.215 71 A C 0.316 177.958 177.584 0.098 0.000 1.170 71 A CA 0.921 53.027 52.037 0.115 0.000 0.656 71 A CB -0.122 18.933 19.000 0.091 0.000 0.821 71 A HN 0.672 nan 8.150 nan 0.000 0.449 72 D N 0.328 120.788 120.400 0.100 0.000 2.217 72 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 72 D C 0.014 176.329 176.300 0.025 0.000 1.054 72 D CA 0.106 54.136 54.000 0.049 0.000 0.838 72 D CB 1.702 42.518 40.800 0.027 0.000 1.162 72 D HN 0.314 nan 8.370 nan 0.000 0.472 73 S N 0.000 115.711 115.700 0.018 0.000 2.498 73 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 73 S CA 0.000 58.204 58.200 0.007 0.000 1.107 73 S CB 0.000 63.215 63.200 0.024 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517