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 3lta_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIFN 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 0.000 176.314 176.300 0.023 0.000 0.000 5 D CA 0.000 54.008 54.000 0.014 0.000 0.000 5 D CB 0.000 40.807 40.800 0.011 0.000 0.000 6 D N 1.433 121.854 120.400 0.035 0.000 2.194 6 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 6 D C 1.115 177.452 176.300 0.061 0.000 0.964 6 D CA 0.618 54.648 54.000 0.050 0.000 0.846 6 D CB 0.339 41.170 40.800 0.052 0.000 0.962 6 D HN 0.421 nan 8.370 nan 0.000 0.490 7 D N 0.891 121.328 120.400 0.061 0.000 2.178 7 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 7 D C 1.302 177.618 176.300 0.026 0.000 0.980 7 D CA 0.804 54.843 54.000 0.064 0.000 0.842 7 D CB -0.047 40.806 40.800 0.088 0.000 0.948 7 D HN 0.170 nan 8.370 nan 0.000 0.472 8 D N 0.303 120.712 120.400 0.014 0.000 2.224 8 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 8 D C 1.903 178.194 176.300 -0.014 0.000 0.965 8 D CA 0.489 54.481 54.000 -0.013 0.000 0.852 8 D CB 0.086 40.873 40.800 -0.021 0.000 0.947 8 D HN 0.255 nan 8.370 nan 0.000 0.494 9 K N 0.553 120.968 120.400 0.025 0.000 2.057 9 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 9 K C 2.001 178.689 176.600 0.146 0.000 1.050 9 K CA 0.867 57.191 56.287 0.062 0.000 0.935 9 K CB 0.066 32.637 32.500 0.118 0.000 0.715 9 K HN -0.110 nan 8.250 nan 0.000 0.439 10 K N 1.150 121.625 120.400 0.125 0.000 2.026 10 K HA -0.084 4.235 4.320 -0.000 0.000 0.208 10 K C 1.950 178.583 176.600 0.054 0.000 1.048 10 K CA 1.949 58.309 56.287 0.121 0.000 0.929 10 K CB -0.682 31.857 32.500 0.065 0.000 0.713 10 K HN -0.009 nan 8.250 nan 0.000 0.439 11 T N 1.390 115.934 114.554 -0.016 0.000 2.746 11 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 11 T C 1.456 176.105 174.700 -0.084 0.000 1.039 11 T CA 1.496 63.550 62.100 -0.076 0.000 1.142 11 T CB -0.313 68.501 68.868 -0.090 0.000 0.866 11 T HN 0.266 nan 8.240 nan 0.000 0.444 12 N N -0.112 118.536 118.700 -0.086 0.000 2.270 12 N HA -0.021 4.718 4.740 -0.000 0.000 0.181 12 N C 1.517 176.923 175.510 -0.174 0.000 1.016 12 N CA 0.698 53.652 53.050 -0.159 0.000 0.870 12 N CB -0.276 38.082 38.487 -0.215 0.000 0.979 12 N HN 0.562 nan 8.380 nan 0.000 0.431 13 W N 1.544 122.764 121.300 -0.133 0.000 2.358 13 W HA 0.039 4.698 4.660 -0.001 0.000 0.303 13 W C 2.045 178.400 176.519 -0.273 0.000 1.208 13 W CA 0.334 57.577 57.345 -0.170 0.000 1.274 13 W CB -0.215 29.158 29.460 -0.144 0.000 1.138 13 W HN -0.000 nan 8.180 nan 0.000 0.515 14 L N -0.020 121.179 121.223 -0.040 0.000 2.093 14 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 14 L C 2.330 179.077 176.870 -0.206 0.000 1.085 14 L CA 1.107 55.785 54.840 -0.270 0.000 0.755 14 L CB -0.798 41.100 42.059 -0.270 0.000 0.904 14 L HN -0.080 nan 8.230 nan 0.000 0.435 15 K N 0.453 120.764 120.400 -0.148 0.000 1.991 15 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 15 K C 2.300 178.864 176.600 -0.061 0.000 1.049 15 K CA 1.589 57.803 56.287 -0.121 0.000 0.932 15 K CB -0.139 32.286 32.500 -0.126 0.000 0.717 15 K HN 0.038 nan 8.250 nan 0.000 0.441 16 R N 0.391 120.849 120.500 -0.070 0.000 2.070 16 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 16 R C 2.291 178.590 176.300 -0.002 0.000 1.138 16 R CA 2.009 58.083 56.100 -0.045 0.000 0.936 16 R CB -0.484 29.766 30.300 -0.083 0.000 0.839 16 R HN 0.210 nan 8.270 nan 0.000 0.429 17 I N 0.087 120.660 120.570 0.005 0.000 2.143 17 I HA -0.376 3.793 4.170 -0.000 0.000 0.245 17 I C 2.298 178.383 176.117 -0.054 0.000 1.068 17 I CA 1.786 63.043 61.300 -0.072 0.000 1.326 17 I CB -0.433 37.353 38.000 -0.358 0.000 1.028 17 I HN 0.328 nan 8.210 nan 0.000 0.412 18 Y N 1.266 121.454 120.300 -0.186 0.000 2.200 18 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 18 Y C 2.759 178.608 175.900 -0.085 0.000 1.137 18 Y CA 1.703 59.713 58.100 -0.151 0.000 1.163 18 Y CB -0.280 38.040 38.460 -0.233 0.000 0.988 18 Y HN -0.012 nan 8.280 nan 0.000 0.518 19 R N 0.065 120.523 120.500 -0.069 0.000 2.073 19 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 19 R C 1.959 178.185 176.300 -0.124 0.000 1.120 19 R CA 1.928 57.963 56.100 -0.109 0.000 0.967 19 R CB -0.507 29.775 30.300 -0.029 0.000 0.862 19 R HN 0.378 nan 8.270 nan 0.000 0.436 20 V N -1.389 118.479 119.914 -0.077 0.000 3.461 20 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 20 V C 0.398 176.464 176.094 -0.046 0.000 1.186 20 V CA 0.520 62.791 62.300 -0.047 0.000 1.154 20 V CB -0.452 31.365 31.823 -0.009 0.000 0.802 20 V HN 0.131 nan 8.190 nan 0.000 0.474 21 R N 1.295 121.751 120.500 -0.073 0.000 2.472 21 R HA 0.476 4.815 4.340 -0.000 0.000 0.294 21 R C -2.785 173.459 176.300 -0.093 0.000 1.243 21 R CA -1.658 54.412 56.100 -0.050 0.000 1.023 21 R CB 1.510 31.809 30.300 -0.002 0.000 1.157 21 R HN 0.306 nan 8.270 nan 0.000 0.530 22 P HA -0.030 nan 4.420 nan 0.000 0.285 22 P C 0.120 177.391 177.300 -0.048 0.000 1.282 22 P CA -0.663 62.378 63.100 -0.098 0.000 0.778 22 P CB 0.471 32.131 31.700 -0.067 0.000 1.222 23 C N 0.954 120.238 119.300 -0.028 0.000 2.419 23 C HA -0.017 4.443 4.460 -0.000 0.000 0.398 23 C C 2.204 177.171 174.990 -0.038 0.000 1.498 23 C CA 0.270 59.288 59.018 -0.001 0.000 1.494 23 C CB -1.666 26.077 27.740 0.004 0.000 2.485 23 C HN 0.431 nan 8.230 nan 0.000 0.608 24 V N 3.553 123.449 119.914 -0.031 0.000 2.982 24 V HA -0.104 4.016 4.120 -0.000 0.000 0.265 24 V C 1.997 177.893 176.094 -0.331 0.000 1.122 24 V CA 2.299 64.535 62.300 -0.106 0.000 1.143 24 V CB -0.936 30.879 31.823 -0.014 0.000 0.726 24 V HN 0.954 nan 8.190 nan 0.000 0.507 25 K N 1.209 121.422 120.400 -0.310 0.000 2.266 25 K HA 0.106 4.426 4.320 -0.000 0.000 0.209 25 K C 1.965 178.456 176.600 -0.182 0.000 1.065 25 K CA 1.549 57.598 56.287 -0.396 0.000 0.946 25 K CB -0.568 31.751 32.500 -0.302 0.000 1.069 25 K HN 0.655 nan 8.250 nan 0.000 0.472 26 C N 1.047 120.290 119.300 -0.094 0.000 2.594 26 C HA 0.420 4.880 4.460 -0.000 0.000 0.265 26 C C 0.748 175.711 174.990 -0.045 0.000 1.351 26 C CA -0.001 58.986 59.018 -0.051 0.000 1.744 26 C CB -0.683 27.045 27.740 -0.019 0.000 1.890 26 C HN 0.618 nan 8.230 nan 0.000 0.551 27 K N -0.315 120.051 120.400 -0.056 0.000 3.495 27 K HA -0.232 4.088 4.320 -0.000 0.000 0.315 27 K C 0.952 177.533 176.600 -0.031 0.000 1.301 27 K CA 1.247 57.508 56.287 -0.044 0.000 0.985 27 K CB -2.012 30.464 32.500 -0.040 0.000 1.244 27 K HN 0.780 nan 8.250 nan 0.000 0.433 28 V N -3.967 115.932 119.914 -0.024 0.000 2.950 28 V HA 0.413 4.533 4.120 -0.000 0.000 0.231 28 V C 1.119 177.202 176.094 -0.019 0.000 1.205 28 V CA 0.385 62.673 62.300 -0.020 0.000 1.239 28 V CB -0.455 31.361 31.823 -0.011 0.000 1.050 28 V HN 0.243 nan 8.190 nan 0.000 0.498 29 A N 4.135 126.953 122.820 -0.004 0.000 2.609 29 A HA 0.345 4.665 4.320 -0.000 0.000 0.232 29 A C -1.746 175.833 177.584 -0.009 0.000 1.041 29 A CA 0.269 52.313 52.037 0.011 0.000 0.753 29 A CB -1.091 17.928 19.000 0.032 0.000 0.966 29 A HN 0.612 nan 8.150 nan 0.000 0.510 30 P HA 0.244 nan 4.420 nan 0.000 0.276 30 P C -0.482 176.834 177.300 0.027 0.000 1.244 30 P CA -0.385 62.655 63.100 -0.100 0.000 0.801 30 P CB 0.645 32.288 31.700 -0.094 0.000 1.006 31 R N 0.546 121.036 120.500 -0.017 0.000 2.641 31 R HA 0.201 4.541 4.340 -0.000 0.000 0.269 31 R C 0.553 177.165 176.300 0.519 0.000 1.074 31 R CA -0.360 55.882 56.100 0.237 0.000 1.133 31 R CB 0.057 30.502 30.300 0.242 0.000 1.029 31 R HN 0.496 nan 8.270 nan 0.000 0.488 32 D N 1.249 121.906 120.400 0.430 0.000 2.339 32 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 32 D C -0.495 176.225 176.300 0.700 0.000 1.115 32 D CA 0.139 54.398 54.000 0.433 0.000 0.917 32 D CB 0.700 41.607 40.800 0.179 0.000 1.192 32 D HN 0.414 nan 8.370 nan 0.000 0.428 33 W N 0.854 122.391 121.300 0.395 0.000 2.959 33 W HA 0.526 5.185 4.660 -0.002 0.000 0.358 33 W C -1.411 175.210 176.519 0.170 0.000 1.228 33 W CA -0.940 56.528 57.345 0.205 0.000 1.183 33 W CB 0.353 29.847 29.460 0.056 0.000 1.467 33 W HN 0.461 nan 8.180 nan 0.000 0.578 34 K N -0.422 120.126 120.400 0.247 0.000 2.642 34 K HA 0.575 4.895 4.320 -0.000 0.000 0.290 34 K C -2.091 174.644 176.600 0.224 0.000 1.006 34 K CA -0.894 55.434 56.287 0.069 0.000 0.869 34 K CB 1.792 34.294 32.500 0.003 0.000 1.499 34 K HN 0.235 nan 8.250 nan 0.000 0.403 35 V N 2.192 122.212 119.914 0.176 0.000 2.432 35 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 35 V C -0.159 175.990 176.094 0.093 0.000 1.043 35 V CA -0.626 61.768 62.300 0.157 0.000 0.925 35 V CB 1.147 33.063 31.823 0.155 0.000 0.985 35 V HN 0.605 nan 8.190 nan 0.000 0.466 36 K N 5.112 125.573 120.400 0.101 0.000 2.805 36 K HA 0.209 4.529 4.320 -0.000 0.000 0.227 36 K C 0.951 177.630 176.600 0.131 0.000 1.207 36 K CA 0.093 56.428 56.287 0.080 0.000 1.153 36 K CB -0.116 32.407 32.500 0.039 0.000 1.688 36 K HN 0.965 nan 8.250 nan 0.000 0.467 37 N N 0.362 119.129 118.700 0.112 0.000 3.420 37 N HA -0.378 4.362 4.740 -0.000 0.000 0.193 37 N C 1.013 176.626 175.510 0.173 0.000 0.182 37 N CA 1.977 55.103 53.050 0.127 0.000 2.553 37 N CB -0.812 37.740 38.487 0.109 0.000 1.210 37 N HN 0.160 nan 8.380 nan 0.000 0.390 38 K N 0.767 121.313 120.400 0.243 0.000 2.116 38 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 38 K C 0.106 176.717 176.600 0.017 0.000 1.052 38 K CA 1.355 57.776 56.287 0.222 0.000 0.952 38 K CB -0.330 32.343 32.500 0.287 0.000 0.729 38 K HN 0.692 nan 8.250 nan 0.000 0.446 39 H N -1.396 117.719 119.070 0.075 0.000 2.771 39 H HA 0.378 4.932 4.556 -0.002 0.000 0.367 39 H C -0.979 174.387 175.328 0.064 0.000 1.172 39 H CA -1.070 55.017 56.048 0.066 0.000 1.186 39 H CB 1.349 31.142 29.762 0.053 0.000 1.790 39 H HN -0.156 nan 8.280 nan 0.000 0.556 40 L N 1.398 122.756 121.223 0.224 0.000 2.287 40 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 40 L C -0.142 176.867 176.870 0.233 0.000 1.022 40 L CA -0.495 54.459 54.840 0.191 0.000 0.814 40 L CB 0.672 42.794 42.059 0.106 0.000 1.217 40 L HN 0.654 nan 8.230 nan 0.000 0.420 41 R N 6.028 126.595 120.500 0.111 0.000 2.198 41 R HA 0.529 4.869 4.340 -0.000 0.000 0.339 41 R C -1.278 174.975 176.300 -0.078 0.000 1.020 41 R CA -0.410 55.650 56.100 -0.068 0.000 0.864 41 R CB 0.408 30.486 30.300 -0.370 0.000 1.105 41 R HN 0.791 nan 8.270 nan 0.000 0.463 42 I N 6.196 126.835 120.570 0.115 0.000 2.291 42 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 42 I C -0.339 175.843 176.117 0.109 0.000 1.050 42 I CA -0.571 60.859 61.300 0.217 0.000 1.245 42 I CB 0.426 38.663 38.000 0.394 0.000 1.405 42 I HN 0.504 nan 8.210 nan 0.000 0.478 43 F N 4.901 125.004 119.950 0.256 0.000 2.496 43 F HA 0.095 4.621 4.527 -0.000 0.000 0.344 43 F C 1.764 177.658 175.800 0.157 0.000 1.155 43 F CA 0.026 58.118 58.000 0.153 0.000 1.302 43 F CB 0.166 39.170 39.000 0.008 0.000 1.159 43 F HN 0.443 nan 8.300 nan 0.000 0.595 44 N N 0.942 119.844 118.700 0.336 0.000 2.223 44 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 44 N C 0.160 175.798 175.510 0.213 0.000 1.016 44 N CA 1.273 54.475 53.050 0.254 0.000 0.863 44 N CB -0.067 38.581 38.487 0.268 0.000 0.983 44 N HN 0.525 nan 8.380 nan 0.000 0.429 45 M N -0.384 119.350 119.600 0.224 0.000 2.602 45 M HA 0.264 4.744 4.480 -0.000 0.000 0.312 45 M C 0.077 176.479 176.300 0.168 0.000 1.181 45 M CA -0.921 54.486 55.300 0.178 0.000 0.910 45 M CB 2.664 35.404 32.600 0.235 0.000 1.723 45 M HN 0.142 nan 8.290 nan 0.000 0.459 46 C N 0.471 119.853 119.300 0.137 0.000 2.779 46 C HA 0.188 4.648 4.460 -0.000 0.000 0.334 46 C C 1.649 176.714 174.990 0.125 0.000 1.406 46 C CA -0.297 58.801 59.018 0.133 0.000 2.281 46 C CB 0.083 27.884 27.740 0.103 0.000 2.437 46 C HN 1.068 nan 8.230 nan 0.000 0.748 47 K N -0.054 120.403 120.400 0.096 0.000 2.167 47 K HA -0.064 4.255 4.320 -0.000 0.000 0.203 47 K C 2.006 178.676 176.600 0.118 0.000 1.052 47 K CA 1.760 58.103 56.287 0.093 0.000 0.956 47 K CB -0.425 32.097 32.500 0.036 0.000 0.735 47 K HN 0.865 nan 8.250 nan 0.000 0.451 48 T N 0.717 115.321 114.554 0.083 0.000 2.674 48 T HA -0.159 4.190 4.350 -0.000 0.000 0.265 48 T C 2.025 176.765 174.700 0.066 0.000 1.039 48 T CA 1.521 63.657 62.100 0.059 0.000 1.150 48 T CB -0.439 68.455 68.868 0.043 0.000 0.864 48 T HN 0.352 nan 8.240 nan 0.000 0.427 49 C N 0.959 120.310 119.300 0.085 0.000 2.425 49 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 49 C C 2.308 177.387 174.990 0.148 0.000 1.280 49 C CA -0.148 58.925 59.018 0.092 0.000 1.744 49 C CB -1.510 26.279 27.740 0.080 0.000 1.989 49 C HN 0.548 nan 8.230 nan 0.000 0.491 50 F N 3.014 122.981 119.950 0.028 0.000 2.046 50 F HA -0.135 4.392 4.527 0.000 0.000 0.297 50 F C 2.210 178.018 175.800 0.013 0.000 1.123 50 F CA 1.932 59.941 58.000 0.015 0.000 1.199 50 F CB -0.767 38.186 39.000 -0.079 0.000 0.972 50 F HN 0.180 nan 8.300 nan 0.000 0.474 51 N N 0.757 119.358 118.700 -0.165 0.000 2.104 51 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 51 N C 1.664 177.064 175.510 -0.184 0.000 1.024 51 N CA 1.548 54.444 53.050 -0.257 0.000 0.853 51 N CB -1.045 37.389 38.487 -0.088 0.000 1.008 51 N HN 0.424 nan 8.380 nan 0.000 0.424 52 N N 0.963 119.614 118.700 -0.080 0.000 2.069 52 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 52 N C 1.720 177.203 175.510 -0.044 0.000 1.031 52 N CA 2.012 55.036 53.050 -0.042 0.000 0.852 52 N CB -0.326 38.160 38.487 -0.002 0.000 1.018 52 N HN 0.244 nan 8.380 nan 0.000 0.423 53 S N -0.279 115.405 115.700 -0.026 0.000 2.387 53 S HA -0.151 4.318 4.470 -0.000 0.000 0.230 53 S C 2.049 176.638 174.600 -0.019 0.000 1.035 53 S CA 1.181 59.401 58.200 0.034 0.000 1.014 53 S CB -0.737 62.576 63.200 0.188 0.000 0.836 53 S HN 0.440 nan 8.310 nan 0.000 0.466 54 I N 2.025 122.518 120.570 -0.129 0.000 2.202 54 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 54 I C 2.237 178.309 176.117 -0.075 0.000 1.091 54 I CA 1.485 62.713 61.300 -0.120 0.000 1.368 54 I CB -0.445 37.406 38.000 -0.247 0.000 1.058 54 I HN 0.220 nan 8.210 nan 0.000 0.410 55 D N 1.006 121.360 120.400 -0.077 0.000 2.149 55 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 55 D C 2.032 178.314 176.300 -0.030 0.000 0.990 55 D CA 1.580 55.552 54.000 -0.047 0.000 0.839 55 D CB -0.231 40.544 40.800 -0.042 0.000 0.948 55 D HN 0.526 nan 8.370 nan 0.000 0.460 56 I N -3.092 117.463 120.570 -0.024 0.000 3.578 56 I HA 0.219 4.389 4.170 -0.000 0.000 0.295 56 I C 1.004 177.111 176.117 -0.017 0.000 1.280 56 I CA 0.792 62.085 61.300 -0.013 0.000 1.347 56 I CB -0.036 37.964 38.000 0.000 0.000 1.051 56 I HN 0.031 nan 8.210 nan 0.000 0.460 57 G N 2.343 111.128 108.800 -0.026 0.000 2.212 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.255 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.255 57 G C -0.520 174.349 174.900 -0.051 0.000 1.062 57 G CA 0.468 45.548 45.100 -0.033 0.000 0.815 57 G HN 0.640 nan 8.290 nan 0.000 0.497 58 D N 0.291 120.653 120.400 -0.064 0.000 2.471 58 D HA 0.472 5.111 4.640 -0.000 0.000 0.245 58 D C 0.661 176.811 176.300 -0.251 0.000 1.116 58 D CA -0.408 53.532 54.000 -0.100 0.000 0.853 58 D CB 1.039 41.824 40.800 -0.024 0.000 1.123 58 D HN 0.122 nan 8.370 nan 0.000 0.540 59 D N 1.556 121.736 120.400 -0.367 0.000 2.424 59 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 59 D C 0.819 176.837 176.300 -0.471 0.000 1.150 59 D CA -0.130 53.402 54.000 -0.780 0.000 0.831 59 D CB 0.064 40.530 40.800 -0.556 0.000 0.981 59 D HN 0.232 nan 8.370 nan 0.000 0.500 60 T N -0.235 114.107 114.554 -0.355 0.000 2.759 60 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 60 T C 0.693 175.110 174.700 -0.472 0.000 1.042 60 T CA 1.279 63.102 62.100 -0.462 0.000 1.140 60 T CB -0.358 68.072 68.868 -0.730 0.000 0.864 60 T HN 0.319 nan 8.240 nan 0.000 0.455 61 Y N -0.136 120.200 120.300 0.059 0.000 2.458 61 Y HA 0.266 4.815 4.550 -0.001 0.000 0.256 61 Y C 0.910 176.996 175.900 0.311 0.000 1.159 61 Y CA -1.035 57.165 58.100 0.167 0.000 1.261 61 Y CB -0.537 38.023 38.460 0.166 0.000 1.119 61 Y HN 0.348 nan 8.280 nan 0.000 0.524 62 H N 0.673 119.898 119.070 0.257 0.000 3.004 62 H HA 0.374 4.930 4.556 -0.000 0.000 0.316 62 H C 0.734 176.174 175.328 0.187 0.000 1.014 62 H CA 0.520 56.729 56.048 0.269 0.000 1.454 62 H CB 0.392 30.312 29.762 0.263 0.000 1.472 62 H HN 0.501 nan 8.280 nan 0.000 0.571 63 G N 2.217 111.193 108.800 0.294 0.000 2.356 63 G HA2 0.099 4.059 3.960 -0.000 0.000 0.300 63 G HA3 0.099 4.059 3.960 -0.000 0.000 0.300 63 G C -1.812 173.240 174.900 0.255 0.000 1.331 63 G CA -0.926 44.295 45.100 0.203 0.000 0.905 63 G HN 0.847 nan 8.290 nan 0.000 0.587 64 H N -2.575 116.550 119.070 0.092 0.000 3.017 64 H HA 0.770 5.326 4.556 -0.000 0.000 0.346 64 H C -1.755 173.544 175.328 -0.048 0.000 1.286 64 H CA -0.945 55.099 56.048 -0.006 0.000 1.120 64 H CB 1.649 31.297 29.762 -0.190 0.000 1.860 64 H HN 0.869 nan 8.280 nan 0.000 0.542 65 V N 1.852 121.793 119.914 0.045 0.000 2.531 65 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 65 V C -0.655 175.372 176.094 -0.111 0.000 1.034 65 V CA -0.808 61.429 62.300 -0.105 0.000 0.865 65 V CB 1.605 33.361 31.823 -0.112 0.000 0.995 65 V HN 0.697 nan 8.190 nan 0.000 0.424 66 D N 3.255 123.540 120.400 -0.193 0.000 2.210 66 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 66 D C -0.950 175.160 176.300 -0.316 0.000 1.078 66 D CA 0.071 54.005 54.000 -0.109 0.000 0.875 66 D CB 1.632 42.407 40.800 -0.043 0.000 1.175 66 D HN 0.488 nan 8.370 nan 0.000 0.440 67 W N 1.955 123.320 121.300 0.108 0.000 2.471 67 W HA 0.311 4.971 4.660 -0.001 0.000 0.318 67 W C -0.122 176.414 176.519 0.028 0.000 1.034 67 W CA -1.130 56.252 57.345 0.062 0.000 1.224 67 W CB 0.910 30.374 29.460 0.007 0.000 1.335 67 W HN 0.151 nan 8.180 nan 0.000 0.452 68 L N 4.586 125.902 121.223 0.154 0.000 2.584 68 L HA -0.004 4.335 4.340 -0.000 0.000 0.272 68 L C 0.838 177.680 176.870 -0.047 0.000 1.195 68 L CA 1.125 55.891 54.840 -0.123 0.000 0.920 68 L CB 0.382 42.398 42.059 -0.070 0.000 1.173 68 L HN 0.665 nan 8.230 nan 0.000 0.489 69 M N 4.344 123.827 119.600 -0.196 0.000 2.659 69 M HA 0.039 4.518 4.480 -0.000 0.000 0.243 69 M C -0.589 175.414 176.300 -0.495 0.000 1.111 69 M CA 0.617 55.714 55.300 -0.340 0.000 1.070 69 M CB -0.175 32.138 32.600 -0.478 0.000 1.525 69 M HN 0.487 nan 8.290 nan 0.000 0.517 70 Y N -1.578 118.701 120.300 -0.035 0.000 2.621 70 Y HA 0.509 5.060 4.550 0.003 0.000 0.334 70 Y C 1.011 176.912 175.900 0.001 0.000 1.074 70 Y CA -0.823 57.266 58.100 -0.018 0.000 1.149 70 Y CB 1.065 39.505 38.460 -0.032 0.000 1.302 70 Y HN -0.126 nan 8.280 nan 0.000 0.501 71 A N -0.321 122.612 122.820 0.189 0.000 2.072 71 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 71 A C 0.102 177.744 177.584 0.096 0.000 1.156 71 A CA 0.996 53.103 52.037 0.117 0.000 0.701 71 A CB -0.109 18.948 19.000 0.096 0.000 0.816 71 A HN 0.642 nan 8.150 nan 0.000 0.458 72 D N -0.536 119.924 120.400 0.099 0.000 2.362 72 D HA 0.502 5.141 4.640 -0.000 0.000 0.247 72 D C -0.190 176.128 176.300 0.030 0.000 1.050 72 D CA -0.151 53.877 54.000 0.047 0.000 0.839 72 D CB 1.784 42.595 40.800 0.018 0.000 1.283 72 D HN 0.111 nan 8.370 nan 0.000 0.477 73 S N 0.000 115.712 115.700 0.021 0.000 2.498 73 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 73 S CA 0.000 58.208 58.200 0.014 0.000 1.107 73 S CB 0.000 63.212 63.200 0.020 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517