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 2p05_1_A DATA FIRST_RESID 9 DATA SEQUENCE KKTNWLKRIY RVRPCVKCKV APRNWKVKNK HLRIYNMCKT CFNNSIDIGD DATA SEQUENCE DTYHGHDDWL MYA 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.721 176.600 0.201 0.000 0.988 9 K CA 0.000 56.336 56.287 0.082 0.000 0.838 9 K CB 0.000 32.593 32.500 0.155 0.000 1.064 10 K N 1.420 121.928 120.400 0.181 0.000 2.032 10 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 10 K C 1.438 178.118 176.600 0.133 0.000 1.048 10 K CA 2.133 58.542 56.287 0.204 0.000 0.927 10 K CB -0.006 32.564 32.500 0.117 0.000 0.712 10 K HN 0.011 nan 8.250 nan 0.000 0.441 11 T N 0.819 115.391 114.554 0.030 0.000 2.803 11 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 11 T C 1.284 175.929 174.700 -0.092 0.000 1.052 11 T CA 1.713 63.786 62.100 -0.045 0.000 1.136 11 T CB -0.254 68.571 68.868 -0.072 0.000 0.864 11 T HN 0.415 nan 8.240 nan 0.000 0.467 12 N N -0.606 118.021 118.700 -0.120 0.000 2.457 12 N HA 0.051 4.791 4.740 -0.000 0.000 0.180 12 N C 1.253 176.565 175.510 -0.331 0.000 1.050 12 N CA 0.482 53.380 53.050 -0.254 0.000 0.906 12 N CB 0.022 38.301 38.487 -0.346 0.000 0.968 12 N HN 0.506 nan 8.380 nan 0.000 0.445 13 W N 0.652 121.891 121.300 -0.102 0.000 2.443 13 W HA 0.160 4.820 4.660 -0.000 0.000 0.296 13 W C 1.680 178.081 176.519 -0.195 0.000 1.202 13 W CA 0.056 57.333 57.345 -0.113 0.000 1.312 13 W CB -0.206 29.208 29.460 -0.077 0.000 1.120 13 W HN -0.008 nan 8.180 nan 0.000 0.536 14 L N 0.835 122.054 121.223 -0.006 0.000 2.042 14 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 14 L C 2.457 179.194 176.870 -0.222 0.000 1.076 14 L CA 1.879 56.575 54.840 -0.240 0.000 0.749 14 L CB -0.869 41.054 42.059 -0.227 0.000 0.893 14 L HN 0.017 nan 8.230 nan 0.000 0.432 15 K N 0.365 120.660 120.400 -0.175 0.000 2.097 15 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 15 K C 2.163 178.705 176.600 -0.096 0.000 1.050 15 K CA 1.262 57.450 56.287 -0.165 0.000 0.938 15 K CB -0.162 32.225 32.500 -0.188 0.000 0.718 15 K HN 0.020 nan 8.250 nan 0.000 0.442 16 R N 0.454 120.888 120.500 -0.110 0.000 2.062 16 R HA -0.034 4.305 4.340 -0.000 0.000 0.231 16 R C 2.467 178.756 176.300 -0.019 0.000 1.136 16 R CA 1.699 57.750 56.100 -0.081 0.000 0.948 16 R CB -0.515 29.708 30.300 -0.128 0.000 0.845 16 R HN 0.505 nan 8.270 nan 0.000 0.430 17 I N -1.240 119.320 120.570 -0.015 0.000 2.264 17 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 17 I C 2.049 178.123 176.117 -0.071 0.000 1.111 17 I CA 1.611 62.876 61.300 -0.057 0.000 1.382 17 I CB -0.557 37.352 38.000 -0.151 0.000 1.060 17 I HN 0.196 nan 8.210 nan 0.000 0.418 18 Y N 1.891 122.065 120.300 -0.210 0.000 2.224 18 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 18 Y C 2.546 178.387 175.900 -0.098 0.000 1.146 18 Y CA 1.724 59.725 58.100 -0.166 0.000 1.182 18 Y CB -0.124 38.192 38.460 -0.240 0.000 0.983 18 Y HN 0.089 nan 8.280 nan 0.000 0.524 19 R N -0.408 120.121 120.500 0.049 0.000 2.193 19 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 19 R C 1.948 178.217 176.300 -0.051 0.000 1.055 19 R CA 1.308 57.411 56.100 0.005 0.000 0.995 19 R CB -0.283 30.029 30.300 0.020 0.000 0.893 19 R HN 0.464 nan 8.270 nan 0.000 0.459 20 V N -0.237 119.647 119.914 -0.050 0.000 3.506 20 V HA 0.093 4.213 4.120 -0.000 0.000 0.263 20 V C 0.746 176.812 176.094 -0.047 0.000 1.203 20 V CA 0.065 62.345 62.300 -0.034 0.000 1.133 20 V CB -0.405 31.418 31.823 -0.001 0.000 0.802 20 V HN 0.129 nan 8.190 nan 0.000 0.459 21 R N 1.437 121.882 120.500 -0.091 0.000 2.278 21 R HA 0.572 4.912 4.340 -0.000 0.000 0.322 21 R C -2.992 173.228 176.300 -0.133 0.000 1.058 21 R CA -1.849 54.203 56.100 -0.080 0.000 0.991 21 R CB 0.422 30.706 30.300 -0.028 0.000 1.140 21 R HN 0.242 nan 8.270 nan 0.000 0.518 22 P HA 0.005 nan 4.420 nan 0.000 0.275 22 P C 0.128 177.398 177.300 -0.050 0.000 1.270 22 P CA -0.881 62.172 63.100 -0.078 0.000 0.791 22 P CB 0.491 32.166 31.700 -0.043 0.000 1.089 23 C N 1.014 120.294 119.300 -0.033 0.000 2.611 23 C HA 0.024 4.484 4.460 -0.000 0.000 0.416 23 C C 2.292 177.267 174.990 -0.026 0.000 1.366 23 C CA 0.189 59.201 59.018 -0.010 0.000 1.761 23 C CB -1.296 26.442 27.740 -0.003 0.000 2.619 23 C HN 0.457 nan 8.230 nan 0.000 0.606 24 V N 3.681 123.585 119.914 -0.016 0.000 2.626 24 V HA -0.042 4.078 4.120 -0.000 0.000 0.252 24 V C 2.241 178.194 176.094 -0.235 0.000 1.067 24 V CA 2.094 64.364 62.300 -0.051 0.000 1.081 24 V CB -0.847 31.015 31.823 0.066 0.000 0.686 24 V HN 0.912 nan 8.190 nan 0.000 0.468 25 K N 1.494 121.721 120.400 -0.289 0.000 2.044 25 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 25 K C 2.002 178.491 176.600 -0.185 0.000 1.045 25 K CA 2.022 58.076 56.287 -0.388 0.000 0.951 25 K CB -0.820 31.481 32.500 -0.332 0.000 0.738 25 K HN 0.786 nan 8.250 nan 0.000 0.443 26 C N -0.373 118.867 119.300 -0.100 0.000 2.780 26 C HA 0.473 4.933 4.460 -0.000 0.000 0.267 26 C C 0.816 175.782 174.990 -0.040 0.000 1.266 26 C CA -0.214 58.770 59.018 -0.057 0.000 1.709 26 C CB -0.538 27.184 27.740 -0.029 0.000 1.975 26 C HN 0.574 nan 8.230 nan 0.000 0.582 27 K N -0.537 119.838 120.400 -0.042 0.000 3.529 27 K HA -0.193 4.126 4.320 -0.000 0.000 0.313 27 K C 0.752 177.341 176.600 -0.018 0.000 1.316 27 K CA 0.919 57.190 56.287 -0.027 0.000 0.988 27 K CB -1.532 30.955 32.500 -0.023 0.000 1.252 27 K HN 0.559 nan 8.250 nan 0.000 0.438 28 V N -0.677 119.228 119.914 -0.015 0.000 2.939 28 V HA 0.232 4.352 4.120 -0.000 0.000 0.228 28 V C 1.031 177.123 176.094 -0.004 0.000 1.162 28 V CA 0.736 63.032 62.300 -0.007 0.000 1.222 28 V CB 0.020 31.842 31.823 -0.002 0.000 1.053 28 V HN 0.375 nan 8.190 nan 0.000 0.504 29 A N 2.883 125.706 122.820 0.005 0.000 2.425 29 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 29 A C -2.157 175.431 177.584 0.006 0.000 1.077 29 A CA -0.635 51.413 52.037 0.020 0.000 0.781 29 A CB -0.665 18.356 19.000 0.035 0.000 1.020 29 A HN 0.353 nan 8.150 nan 0.000 0.494 30 P HA 0.249 nan 4.420 nan 0.000 0.274 30 P C -0.379 176.928 177.300 0.011 0.000 1.246 30 P CA -0.272 62.797 63.100 -0.052 0.000 0.795 30 P CB 0.573 32.300 31.700 0.045 0.000 1.006 31 R N 0.701 121.143 120.500 -0.096 0.000 2.637 31 R HA 0.243 4.582 4.340 -0.000 0.000 0.269 31 R C 0.900 177.416 176.300 0.360 0.000 1.089 31 R CA -0.265 55.893 56.100 0.096 0.000 1.177 31 R CB -0.046 30.281 30.300 0.046 0.000 1.091 31 R HN 0.496 nan 8.270 nan 0.000 0.540 32 N N 0.602 119.518 118.700 0.360 0.000 2.434 32 N HA 0.333 5.072 4.740 -0.000 0.000 0.266 32 N C -1.409 174.466 175.510 0.608 0.000 1.223 32 N CA -0.442 52.843 53.050 0.392 0.000 0.972 32 N CB 0.757 39.346 38.487 0.169 0.000 1.207 32 N HN 0.496 nan 8.380 nan 0.000 0.525 33 W N -0.185 121.312 121.300 0.329 0.000 3.066 33 W HA 0.501 5.161 4.660 -0.001 0.000 0.330 33 W C -1.610 174.995 176.519 0.142 0.000 1.253 33 W CA -0.905 56.543 57.345 0.172 0.000 1.187 33 W CB 0.032 29.567 29.460 0.125 0.000 1.434 33 W HN 0.618 nan 8.180 nan 0.000 0.572 34 K N -0.004 120.458 120.400 0.102 0.000 2.527 34 K HA 0.641 4.960 4.320 -0.000 0.000 0.260 34 K C -2.156 174.548 176.600 0.173 0.000 0.937 34 K CA -0.981 55.273 56.287 -0.053 0.000 0.826 34 K CB 2.350 34.835 32.500 -0.025 0.000 1.359 34 K HN 0.229 nan 8.250 nan 0.000 0.434 35 V N 2.909 122.926 119.914 0.171 0.000 2.304 35 V HA 0.205 4.325 4.120 -0.000 0.000 0.262 35 V C -0.406 175.755 176.094 0.111 0.000 1.061 35 V CA -0.382 62.044 62.300 0.209 0.000 0.872 35 V CB 0.540 32.517 31.823 0.258 0.000 1.077 35 V HN 0.699 nan 8.190 nan 0.000 0.480 36 K N 6.028 126.488 120.400 0.100 0.000 2.262 36 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 36 K C 0.942 177.594 176.600 0.087 0.000 1.066 36 K CA -0.002 56.317 56.287 0.053 0.000 0.901 36 K CB 0.173 32.677 32.500 0.007 0.000 1.089 36 K HN 0.795 nan 8.250 nan 0.000 0.476 37 N N 2.451 121.194 118.700 0.072 0.000 1.959 37 N HA -0.221 4.518 4.740 -0.000 0.000 0.183 37 N C -0.755 174.844 175.510 0.149 0.000 0.716 37 N CA 1.651 54.754 53.050 0.088 0.000 1.328 37 N CB -0.571 37.950 38.487 0.057 0.000 1.468 37 N HN 0.677 nan 8.380 nan 0.000 0.416 38 K N 0.922 121.461 120.400 0.232 0.000 2.706 38 K HA 0.272 4.592 4.320 -0.000 0.000 0.203 38 K C -0.660 176.116 176.600 0.294 0.000 1.102 38 K CA -0.052 56.392 56.287 0.263 0.000 1.058 38 K CB 0.851 33.504 32.500 0.255 0.000 0.779 38 K HN 0.411 nan 8.250 nan 0.000 0.483 39 H N 0.716 119.850 119.070 0.106 0.000 2.569 39 H HA 0.326 4.882 4.556 0.000 0.000 0.357 39 H C -1.113 174.295 175.328 0.133 0.000 1.153 39 H CA -1.112 55.005 56.048 0.115 0.000 1.193 39 H CB 2.802 32.608 29.762 0.074 0.000 1.602 39 H HN -0.039 nan 8.280 nan 0.000 0.523 40 L N 2.723 124.109 121.223 0.271 0.000 2.287 40 L HA 0.347 4.687 4.340 -0.000 0.000 0.287 40 L C -0.166 176.888 176.870 0.306 0.000 1.022 40 L CA -0.461 54.535 54.840 0.261 0.000 0.814 40 L CB 0.951 43.122 42.059 0.185 0.000 1.217 40 L HN 0.484 nan 8.230 nan 0.000 0.420 41 R N 5.724 126.331 120.500 0.178 0.000 2.207 41 R HA 0.547 4.887 4.340 -0.000 0.000 0.334 41 R C -1.178 175.120 176.300 -0.003 0.000 1.013 41 R CA -0.426 55.681 56.100 0.011 0.000 0.858 41 R CB 0.564 30.674 30.300 -0.316 0.000 1.094 41 R HN 0.766 nan 8.270 nan 0.000 0.457 42 I N 5.773 126.448 120.570 0.174 0.000 2.307 42 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 42 I C -0.348 175.841 176.117 0.121 0.000 1.021 42 I CA -0.670 60.767 61.300 0.228 0.000 1.224 42 I CB 0.775 39.003 38.000 0.379 0.000 1.376 42 I HN 0.567 nan 8.210 nan 0.000 0.470 43 Y N 4.903 125.352 120.300 0.247 0.000 2.299 43 Y HA 0.084 4.633 4.550 -0.001 0.000 0.335 43 Y C 1.734 177.729 175.900 0.158 0.000 1.287 43 Y CA -0.280 57.921 58.100 0.168 0.000 1.424 43 Y CB 0.509 38.978 38.460 0.015 0.000 1.326 43 Y HN 0.504 nan 8.280 nan 0.000 0.567 44 N N 0.585 119.487 118.700 0.337 0.000 2.309 44 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 44 N C -0.209 175.416 175.510 0.192 0.000 1.018 44 N CA 1.298 54.494 53.050 0.243 0.000 0.876 44 N CB 0.179 38.824 38.487 0.263 0.000 0.972 44 N HN 0.556 nan 8.380 nan 0.000 0.434 45 M N -0.003 119.712 119.600 0.192 0.000 2.591 45 M HA 0.240 4.720 4.480 -0.000 0.000 0.306 45 M C 0.235 176.611 176.300 0.126 0.000 1.190 45 M CA -0.925 54.460 55.300 0.141 0.000 0.889 45 M CB 2.881 35.590 32.600 0.182 0.000 1.728 45 M HN 0.053 nan 8.290 nan 0.000 0.458 46 C N 0.533 119.893 119.300 0.100 0.000 2.865 46 C HA 0.109 4.568 4.460 -0.000 0.000 0.365 46 C C 1.692 176.742 174.990 0.100 0.000 1.330 46 C CA -0.155 58.924 59.018 0.102 0.000 2.106 46 C CB 0.027 27.814 27.740 0.078 0.000 2.590 46 C HN 1.062 nan 8.230 nan 0.000 0.754 47 K N 0.478 120.927 120.400 0.081 0.000 2.155 47 K HA -0.050 4.269 4.320 -0.000 0.000 0.203 47 K C 2.186 178.850 176.600 0.106 0.000 1.052 47 K CA 2.278 58.610 56.287 0.075 0.000 0.948 47 K CB -0.515 32.007 32.500 0.035 0.000 0.728 47 K HN 0.992 nan 8.250 nan 0.000 0.448 48 T N -2.383 112.217 114.554 0.078 0.000 2.896 48 T HA -0.087 4.262 4.350 -0.000 0.000 0.263 48 T C 2.234 176.970 174.700 0.062 0.000 1.050 48 T CA 1.088 63.223 62.100 0.058 0.000 1.140 48 T CB -0.865 68.026 68.868 0.039 0.000 0.877 48 T HN 0.177 nan 8.240 nan 0.000 0.457 49 C N 0.633 119.979 119.300 0.075 0.000 2.446 49 C HA 0.227 4.687 4.460 -0.000 0.000 0.279 49 C C 2.273 177.333 174.990 0.118 0.000 1.366 49 C CA -0.204 58.856 59.018 0.070 0.000 1.763 49 C CB -1.684 26.086 27.740 0.049 0.000 1.929 49 C HN 0.576 nan 8.230 nan 0.000 0.509 50 F N 2.857 122.804 119.950 -0.005 0.000 2.084 50 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 50 F C 2.143 177.936 175.800 -0.013 0.000 1.111 50 F CA 1.781 59.766 58.000 -0.026 0.000 1.224 50 F CB -0.677 38.252 39.000 -0.119 0.000 0.991 50 F HN 0.135 nan 8.300 nan 0.000 0.471 51 N N 0.913 119.601 118.700 -0.020 0.000 2.094 51 N HA -0.283 4.456 4.740 -0.000 0.000 0.191 51 N C 1.807 177.245 175.510 -0.119 0.000 1.023 51 N CA 1.535 54.515 53.050 -0.117 0.000 0.857 51 N CB -1.135 37.348 38.487 -0.007 0.000 1.013 51 N HN 0.525 nan 8.380 nan 0.000 0.426 52 N N 0.502 119.171 118.700 -0.053 0.000 2.104 52 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 52 N C 1.714 177.195 175.510 -0.048 0.000 1.024 52 N CA 1.583 54.611 53.050 -0.035 0.000 0.853 52 N CB -0.019 38.465 38.487 -0.005 0.000 1.008 52 N HN 0.270 nan 8.380 nan 0.000 0.424 53 S N 0.665 116.335 115.700 -0.049 0.000 2.383 53 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 53 S C 2.062 176.616 174.600 -0.076 0.000 1.030 53 S CA 0.799 58.995 58.200 -0.007 0.000 1.002 53 S CB -0.500 62.784 63.200 0.141 0.000 0.829 53 S HN 0.359 nan 8.310 nan 0.000 0.467 54 I N 1.721 122.169 120.570 -0.203 0.000 2.286 54 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 54 I C 2.129 178.190 176.117 -0.094 0.000 1.104 54 I CA 1.457 62.652 61.300 -0.175 0.000 1.397 54 I CB -0.386 37.450 38.000 -0.272 0.000 1.072 54 I HN 0.241 nan 8.210 nan 0.000 0.417 55 D N 0.897 121.249 120.400 -0.080 0.000 2.144 55 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 55 D C 2.047 178.327 176.300 -0.032 0.000 0.984 55 D CA 1.394 55.366 54.000 -0.047 0.000 0.834 55 D CB -0.162 40.616 40.800 -0.037 0.000 0.955 55 D HN 0.513 nan 8.370 nan 0.000 0.465 56 I N -3.845 116.708 120.570 -0.028 0.000 3.603 56 I HA 0.270 4.440 4.170 -0.000 0.000 0.297 56 I C 1.244 177.349 176.117 -0.019 0.000 1.269 56 I CA 0.782 62.072 61.300 -0.015 0.000 1.361 56 I CB 0.158 38.157 38.000 -0.002 0.000 1.063 56 I HN 0.048 nan 8.210 nan 0.000 0.448 57 G N 1.619 110.401 108.800 -0.031 0.000 2.141 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 57 G C -0.350 174.519 174.900 -0.052 0.000 0.984 57 G CA 0.272 45.349 45.100 -0.038 0.000 0.660 57 G HN 0.555 nan 8.290 nan 0.000 0.525 58 D N 0.774 121.145 120.400 -0.048 0.000 2.217 58 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 58 D C 0.430 176.631 176.300 -0.165 0.000 1.054 58 D CA -0.173 53.789 54.000 -0.063 0.000 0.838 58 D CB 1.265 42.077 40.800 0.020 0.000 1.162 58 D HN 0.152 nan 8.370 nan 0.000 0.472 59 D N 0.762 120.983 120.400 -0.299 0.000 2.571 59 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 59 D C 1.094 177.156 176.300 -0.398 0.000 1.267 59 D CA -0.116 53.454 54.000 -0.717 0.000 0.823 59 D CB -0.247 40.082 40.800 -0.786 0.000 1.056 59 D HN 0.316 nan 8.370 nan 0.000 0.494 60 T N -2.367 112.039 114.554 -0.247 0.000 2.929 60 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 60 T C 1.159 175.646 174.700 -0.354 0.000 1.085 60 T CA 0.911 62.810 62.100 -0.335 0.000 1.125 60 T CB -0.658 67.931 68.868 -0.464 0.000 0.874 60 T HN 0.256 nan 8.240 nan 0.000 0.494 61 Y N -0.173 120.178 120.300 0.086 0.000 2.467 61 Y HA 0.333 4.883 4.550 0.000 0.000 0.250 61 Y C 0.863 176.969 175.900 0.344 0.000 1.155 61 Y CA -1.183 57.029 58.100 0.187 0.000 1.249 61 Y CB -0.163 38.403 38.460 0.176 0.000 1.146 61 Y HN 0.219 nan 8.280 nan 0.000 0.524 62 H N 0.883 120.122 119.070 0.281 0.000 2.998 62 H HA 0.382 4.938 4.556 -0.001 0.000 0.353 62 H C 0.874 176.325 175.328 0.206 0.000 1.099 62 H CA 0.688 56.912 56.048 0.293 0.000 1.393 62 H CB 0.119 30.046 29.762 0.275 0.000 1.343 62 H HN 0.475 nan 8.280 nan 0.000 0.609 63 G N 0.310 109.304 108.800 0.322 0.000 2.369 63 G HA2 0.422 4.382 3.960 -0.000 0.000 0.295 63 G HA3 0.422 4.382 3.960 -0.000 0.000 0.295 63 G C -1.816 173.247 174.900 0.271 0.000 1.298 63 G CA -0.333 44.863 45.100 0.160 0.000 0.940 63 G HN 1.190 nan 8.290 nan 0.000 0.536 64 H N -1.958 117.204 119.070 0.154 0.000 2.951 64 H HA 0.624 5.180 4.556 -0.001 0.000 0.292 64 H C -1.531 173.820 175.328 0.037 0.000 1.412 64 H CA -0.462 55.643 56.048 0.096 0.000 1.206 64 H CB 0.638 30.397 29.762 -0.005 0.000 1.862 64 H HN 0.848 nan 8.280 nan 0.000 0.502 65 D N -0.329 120.187 120.400 0.193 0.000 2.419 65 D HA 0.440 5.080 4.640 -0.000 0.000 0.234 65 D C -1.023 175.293 176.300 0.026 0.000 1.014 65 D CA -0.843 53.178 54.000 0.036 0.000 0.919 65 D CB 1.592 42.316 40.800 -0.126 0.000 1.366 65 D HN 0.540 nan 8.370 nan 0.000 0.490 66 D N 0.130 120.434 120.400 -0.159 0.000 2.256 66 D HA 0.400 5.040 4.640 -0.000 0.000 0.246 66 D C -0.898 175.216 176.300 -0.310 0.000 1.042 66 D CA -0.230 53.739 54.000 -0.052 0.000 0.841 66 D CB 1.043 41.920 40.800 0.129 0.000 1.223 66 D HN 0.385 nan 8.370 nan 0.000 0.470 67 W N 1.805 123.145 121.300 0.067 0.000 2.739 67 W HA 0.412 5.072 4.660 0.001 0.000 0.331 67 W C -0.311 176.158 176.519 -0.084 0.000 1.049 67 W CA -1.154 56.192 57.345 0.002 0.000 1.234 67 W CB 0.855 30.328 29.460 0.021 0.000 1.404 67 W HN 0.176 nan 8.180 nan 0.000 0.477 68 L N 0.807 122.033 121.223 0.005 0.000 2.399 68 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 68 L C -0.031 176.874 176.870 0.059 0.000 1.114 68 L CA -0.616 54.123 54.840 -0.169 0.000 0.804 68 L CB 0.622 42.472 42.059 -0.349 0.000 1.146 68 L HN 0.554 nan 8.230 nan 0.000 0.451 69 M N 2.354 122.028 119.600 0.122 0.000 3.252 69 M HA 0.408 4.888 4.480 -0.000 0.000 0.252 69 M C -1.399 175.013 176.300 0.185 0.000 1.162 69 M CA 0.125 55.511 55.300 0.143 0.000 1.063 69 M CB -0.297 32.352 32.600 0.082 0.000 1.238 69 M HN 0.538 nan 8.290 nan 0.000 0.564 70 Y N 0.156 120.453 120.300 -0.006 0.000 2.609 70 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 70 Y C 0.407 176.313 175.900 0.009 0.000 1.058 70 Y CA -0.926 57.175 58.100 0.001 0.000 1.055 70 Y CB 1.712 40.170 38.460 -0.003 0.000 1.292 70 Y HN 0.490 nan 8.280 nan 0.000 0.476 71 A N 0.000 122.911 122.820 0.152 0.000 2.254 71 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 71 A CA 0.000 52.097 52.037 0.100 0.000 0.836 71 A CB 0.000 19.062 19.000 0.103 0.000 0.831 71 A HN 0.000 nan 8.150 nan 0.000 0.486