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 2v21_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.875 174.900 -0.042 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 K N 1.030 121.400 120.400 -0.049 0.000 2.298 3 K HA 0.581 4.901 4.320 -0.001 0.000 0.280 3 K C -0.836 175.679 176.600 -0.141 0.000 1.032 3 K CA -0.080 56.123 56.287 -0.139 0.000 0.958 3 K CB 2.412 34.819 32.500 -0.155 0.000 0.978 3 K HN 0.037 nan 8.250 nan 0.000 0.472 4 V N 3.870 123.633 119.914 -0.251 0.000 2.588 4 V HA 0.331 4.451 4.120 -0.001 0.000 0.304 4 V C -1.082 174.818 176.094 -0.324 0.000 1.042 4 V CA -0.968 61.240 62.300 -0.154 0.000 0.877 4 V CB 0.868 32.644 31.823 -0.079 0.000 0.996 4 V HN 0.573 nan 8.190 nan 0.000 0.425 5 Y N 2.269 122.560 120.300 -0.014 0.000 2.567 5 Y HA 0.685 5.235 4.550 -0.001 0.000 0.333 5 Y C 0.186 175.973 175.900 -0.189 0.000 1.106 5 Y CA -0.896 57.170 58.100 -0.056 0.000 1.157 5 Y CB 1.655 40.211 38.460 0.159 0.000 1.277 5 Y HN 0.501 nan 8.280 nan 0.000 0.490 6 K N 1.343 121.528 120.400 -0.358 0.000 2.318 6 K HA 0.544 4.864 4.320 -0.001 0.000 0.249 6 K C -1.592 174.687 176.600 -0.535 0.000 0.942 6 K CA -0.869 55.130 56.287 -0.481 0.000 0.808 6 K CB 1.293 33.396 32.500 -0.661 0.000 1.189 6 K HN 0.636 nan 8.250 nan 0.000 0.428 7 K N 2.134 122.405 120.400 -0.215 0.000 2.292 7 K HA 0.429 4.749 4.320 -0.001 0.000 0.257 7 K C -1.341 175.266 176.600 0.012 0.000 0.940 7 K CA -0.864 55.351 56.287 -0.120 0.000 0.811 7 K CB 2.262 34.732 32.500 -0.050 0.000 1.120 7 K HN 0.205 nan 8.250 nan 0.000 0.428 8 V N 2.280 122.250 119.914 0.092 0.000 2.628 8 V HA 0.238 4.358 4.120 -0.001 0.000 0.306 8 V C -0.589 175.533 176.094 0.047 0.000 1.045 8 V CA -0.744 61.620 62.300 0.108 0.000 0.905 8 V CB 1.842 33.774 31.823 0.183 0.000 0.997 8 V HN 0.739 nan 8.190 nan 0.000 0.436 9 E N 4.272 124.493 120.200 0.035 0.000 2.134 9 E HA 0.613 4.962 4.350 -0.001 0.000 0.278 9 E C -1.456 175.152 176.600 0.013 0.000 0.959 9 E CA -0.353 56.060 56.400 0.022 0.000 0.783 9 E CB 1.030 30.744 29.700 0.025 0.000 1.095 9 E HN 0.523 nan 8.360 nan 0.000 0.399 10 L N 3.169 124.394 121.223 0.003 0.000 2.323 10 L HA 0.594 4.933 4.340 -0.001 0.000 0.265 10 L C -0.899 175.966 176.870 -0.009 0.000 1.012 10 L CA -1.322 53.513 54.840 -0.009 0.000 0.820 10 L CB 2.204 44.247 42.059 -0.027 0.000 1.334 10 L HN 0.303 nan 8.230 nan 0.000 0.427 11 V N 0.714 120.621 119.914 -0.011 0.000 2.349 11 V HA 0.490 4.610 4.120 -0.001 0.000 0.284 11 V C 0.395 176.479 176.094 -0.016 0.000 1.014 11 V CA -0.589 61.706 62.300 -0.008 0.000 0.826 11 V CB 1.229 33.053 31.823 0.001 0.000 1.009 11 V HN 0.854 nan 8.190 nan 0.000 0.431 12 G N 2.896 111.681 108.800 -0.025 0.000 2.395 12 G HA2 0.613 4.573 3.960 -0.001 0.000 0.283 12 G HA3 0.613 4.573 3.960 -0.001 0.000 0.283 12 G C 0.026 174.922 174.900 -0.006 0.000 1.178 12 G CA -0.048 45.033 45.100 -0.031 0.000 0.837 12 G HN 0.764 nan 8.290 nan 0.000 0.518 13 T N -1.699 112.855 114.554 0.000 0.000 2.907 13 T HA 0.770 5.120 4.350 -0.001 0.000 0.292 13 T C -0.417 174.303 174.700 0.032 0.000 1.043 13 T CA -0.812 61.303 62.100 0.026 0.000 1.003 13 T CB 2.120 70.999 68.868 0.018 0.000 1.084 13 T HN 1.071 nan 8.240 nan 0.000 0.483 14 S N 0.091 115.836 115.700 0.075 0.000 2.558 14 S HA 0.301 4.771 4.470 -0.001 0.000 0.277 14 S C -0.053 174.640 174.600 0.154 0.000 1.143 14 S CA -0.666 57.583 58.200 0.081 0.000 0.865 14 S CB 1.648 64.879 63.200 0.052 0.000 1.102 14 S HN 0.817 nan 8.310 nan 0.000 0.454 15 E N 1.315 121.581 120.200 0.111 0.000 2.481 15 E HA 0.013 4.363 4.350 -0.001 0.000 0.195 15 E C 0.835 177.553 176.600 0.196 0.000 1.047 15 E CA 0.294 56.768 56.400 0.123 0.000 0.867 15 E CB 0.237 29.969 29.700 0.054 0.000 0.858 15 E HN 0.527 nan 8.360 nan 0.000 0.513 16 E N 0.275 120.568 120.200 0.155 0.000 2.079 16 E HA 0.128 4.478 4.350 -0.001 0.000 0.191 16 E C 1.168 177.779 176.600 0.018 0.000 0.961 16 E CA 0.740 57.193 56.400 0.088 0.000 0.823 16 E CB 0.415 30.127 29.700 0.019 0.000 0.789 16 E HN 0.185 nan 8.360 nan 0.000 0.459 17 G N -0.643 108.072 108.800 -0.142 0.000 2.321 17 G HA2 0.245 4.205 3.960 -0.001 0.000 0.296 17 G HA3 0.245 4.205 3.960 -0.001 0.000 0.296 17 G C 0.071 174.667 174.900 -0.506 0.000 1.287 17 G CA -0.547 44.190 45.100 -0.605 0.000 0.846 17 G HN 0.029 nan 8.290 nan 0.000 0.508 18 L N -0.278 120.649 121.223 -0.493 0.000 2.044 18 L HA 0.078 4.418 4.340 -0.001 0.000 0.205 18 L C 2.788 179.568 176.870 -0.150 0.000 1.075 18 L CA 1.431 56.110 54.840 -0.268 0.000 0.747 18 L CB -0.334 41.606 42.059 -0.199 0.000 0.903 18 L HN 0.620 nan 8.230 nan 0.000 0.435 19 E N 0.553 120.673 120.200 -0.133 0.000 2.077 19 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 19 E C 2.267 178.807 176.600 -0.099 0.000 0.989 19 E CA 1.441 57.784 56.400 -0.095 0.000 0.800 19 E CB -0.294 29.366 29.700 -0.067 0.000 0.746 19 E HN 0.442 nan 8.360 nan 0.000 0.452 20 A N 0.927 123.691 122.820 -0.094 0.000 1.933 20 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 20 A C 2.362 179.906 177.584 -0.067 0.000 1.175 20 A CA 1.742 53.738 52.037 -0.070 0.000 0.628 20 A CB -0.824 18.146 19.000 -0.050 0.000 0.814 20 A HN 0.292 nan 8.150 nan 0.000 0.444 21 A N 0.017 122.799 122.820 -0.065 0.000 1.902 21 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 21 A C 2.122 179.654 177.584 -0.088 0.000 1.181 21 A CA 1.582 53.592 52.037 -0.045 0.000 0.623 21 A CB -0.608 18.387 19.000 -0.008 0.000 0.818 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 I N -0.552 119.938 120.570 -0.133 0.000 2.179 22 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 22 I C 2.734 178.712 176.117 -0.232 0.000 1.088 22 I CA 1.277 62.436 61.300 -0.234 0.000 1.357 22 I CB -0.374 37.422 38.000 -0.339 0.000 1.051 22 I HN 0.365 nan 8.210 nan 0.000 0.409 23 Q N 0.569 120.267 119.800 -0.171 0.000 2.124 23 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 23 Q C 2.459 178.397 176.000 -0.103 0.000 0.977 23 Q CA 1.758 57.481 55.803 -0.132 0.000 0.850 23 Q CB -0.379 28.305 28.738 -0.089 0.000 0.901 23 Q HN 0.589 nan 8.270 nan 0.000 0.429 24 A N 1.257 124.026 122.820 -0.085 0.000 1.902 24 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 24 A C 2.371 179.911 177.584 -0.074 0.000 1.181 24 A CA 1.870 53.869 52.037 -0.065 0.000 0.623 24 A CB -0.671 18.302 19.000 -0.045 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 A N -0.198 122.566 122.820 -0.093 0.000 1.877 25 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 25 A C 2.177 179.698 177.584 -0.105 0.000 1.186 25 A CA 1.557 53.538 52.037 -0.095 0.000 0.620 25 A CB -0.626 18.309 19.000 -0.109 0.000 0.822 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N -0.955 120.188 121.223 -0.132 0.000 2.093 26 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 26 L C 3.103 179.922 176.870 -0.085 0.000 1.085 26 L CA 0.966 55.736 54.840 -0.116 0.000 0.755 26 L CB -0.670 41.306 42.059 -0.138 0.000 0.904 26 L HN 0.455 nan 8.230 nan 0.000 0.435 27 A N 0.419 123.193 122.820 -0.078 0.000 1.877 27 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 27 A C 2.370 179.916 177.584 -0.063 0.000 1.186 27 A CA 1.932 53.932 52.037 -0.062 0.000 0.620 27 A CB -0.466 18.503 19.000 -0.053 0.000 0.822 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 R N 0.218 120.679 120.500 -0.065 0.000 2.075 28 R HA 0.048 4.388 4.340 -0.001 0.000 0.232 28 R C 2.128 178.379 176.300 -0.080 0.000 1.126 28 R CA 1.858 57.920 56.100 -0.064 0.000 0.963 28 R CB -1.038 29.228 30.300 -0.056 0.000 0.858 28 R HN 0.372 nan 8.270 nan 0.000 0.435 29 A N 1.505 124.270 122.820 -0.092 0.000 1.908 29 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 29 A C 2.084 179.583 177.584 -0.141 0.000 1.181 29 A CA 1.974 53.938 52.037 -0.121 0.000 0.627 29 A CB -0.623 18.305 19.000 -0.119 0.000 0.818 29 A HN 0.579 nan 8.150 nan 0.000 0.445 30 R N -0.348 120.085 120.500 -0.111 0.000 2.276 30 R HA 0.066 4.405 4.340 -0.001 0.000 0.203 30 R C 1.575 177.813 176.300 -0.104 0.000 1.017 30 R CA 1.235 57.270 56.100 -0.110 0.000 1.010 30 R CB -0.250 30.004 30.300 -0.076 0.000 0.900 30 R HN 0.423 nan 8.270 nan 0.000 0.469 31 K N 0.069 120.414 120.400 -0.093 0.000 2.155 31 K HA -0.018 4.302 4.320 -0.001 0.000 0.203 31 K C 1.252 177.796 176.600 -0.093 0.000 1.052 31 K CA 1.640 57.879 56.287 -0.080 0.000 0.948 31 K CB 0.129 32.590 32.500 -0.065 0.000 0.728 31 K HN 0.122 nan 8.250 nan 0.000 0.448 32 T N 0.199 114.682 114.554 -0.117 0.000 2.999 32 T HA 0.231 4.581 4.350 -0.001 0.000 0.247 32 T C 0.297 174.886 174.700 -0.185 0.000 1.012 32 T CA -0.104 61.920 62.100 -0.126 0.000 1.048 32 T CB 0.429 69.231 68.868 -0.109 0.000 1.020 32 T HN -0.083 nan 8.240 nan 0.000 0.478 33 L N 2.071 123.135 121.223 -0.264 0.000 2.343 33 L HA 0.601 4.940 4.340 -0.001 0.000 0.275 33 L C 0.046 176.716 176.870 -0.333 0.000 1.056 33 L CA -0.851 53.731 54.840 -0.431 0.000 0.804 33 L CB 1.422 43.036 42.059 -0.742 0.000 1.203 33 L HN -0.070 nan 8.230 nan 0.000 0.440 34 R N 0.720 121.030 120.500 -0.317 0.000 2.778 34 R HA 0.461 4.800 4.340 -0.001 0.000 0.277 34 R C -0.713 175.493 176.300 -0.158 0.000 0.977 34 R CA -0.965 54.949 56.100 -0.311 0.000 0.950 34 R CB 1.223 31.276 30.300 -0.412 0.000 1.165 34 R HN 0.646 nan 8.270 nan 0.000 0.474 35 H N 0.163 119.276 119.070 0.071 0.000 2.826 35 H HA -0.152 4.404 4.556 -0.000 0.000 0.306 35 H C -0.593 174.871 175.328 0.227 0.000 1.235 35 H CA 0.254 56.392 56.048 0.150 0.000 1.150 35 H CB -1.733 28.132 29.762 0.172 0.000 1.409 35 H HN 0.438 nan 8.280 nan 0.000 0.420 36 L N 1.117 122.461 121.223 0.202 0.000 2.462 36 L HA 0.007 4.347 4.340 -0.001 0.000 0.272 36 L C 1.337 178.353 176.870 0.243 0.000 1.166 36 L CA 0.542 55.500 54.840 0.197 0.000 0.880 36 L CB 0.477 42.578 42.059 0.070 0.000 1.142 36 L HN 0.180 nan 8.230 nan 0.000 0.473 37 D N 1.877 122.454 120.400 0.296 0.000 2.929 37 D HA 0.097 4.736 4.640 -0.001 0.000 0.291 37 D C -0.201 176.345 176.300 0.410 0.000 1.086 37 D CA 0.574 54.805 54.000 0.384 0.000 0.971 37 D CB 0.607 41.749 40.800 0.570 0.000 1.275 37 D HN 0.555 nan 8.370 nan 0.000 0.469 38 W N 0.995 122.362 121.300 0.111 0.000 3.042 38 W HA 0.575 5.235 4.660 -0.000 0.000 0.342 38 W C -1.785 174.825 176.519 0.151 0.000 1.240 38 W CA -1.310 56.060 57.345 0.041 0.000 1.166 38 W CB 0.444 29.851 29.460 -0.089 0.000 1.469 38 W HN -0.158 nan 8.180 nan 0.000 0.579 39 F N -0.073 119.895 119.950 0.031 0.000 2.613 39 F HA 0.819 5.346 4.527 -0.000 0.000 0.314 39 F C -1.139 174.731 175.800 0.117 0.000 1.075 39 F CA -1.647 56.304 58.000 -0.082 0.000 0.945 39 F CB 2.123 41.098 39.000 -0.042 0.000 1.310 39 F HN 0.481 nan 8.300 nan 0.000 0.467 40 E N 1.803 122.155 120.200 0.253 0.000 2.265 40 E HA 0.437 4.786 4.350 -0.001 0.000 0.262 40 E C -1.503 175.234 176.600 0.229 0.000 0.889 40 E CA -1.074 55.447 56.400 0.202 0.000 0.789 40 E CB 2.766 32.578 29.700 0.187 0.000 1.221 40 E HN 0.537 nan 8.360 nan 0.000 0.414 41 V N 4.499 124.554 119.914 0.236 0.000 2.479 41 V HA 0.004 4.124 4.120 -0.001 0.000 0.281 41 V C 1.028 177.188 176.094 0.110 0.000 1.031 41 V CA 0.178 62.583 62.300 0.175 0.000 1.038 41 V CB 0.747 32.672 31.823 0.170 0.000 0.981 41 V HN 0.644 nan 8.190 nan 0.000 0.478 42 K N 3.143 123.595 120.400 0.086 0.000 2.308 42 K HA 0.274 4.594 4.320 -0.001 0.000 0.197 42 K C 0.527 177.159 176.600 0.053 0.000 1.049 42 K CA 0.396 56.722 56.287 0.065 0.000 0.991 42 K CB 0.837 33.371 32.500 0.056 0.000 0.836 42 K HN 0.799 nan 8.250 nan 0.000 0.500 43 E N -0.070 120.162 120.200 0.053 0.000 2.378 43 E HA 0.341 4.691 4.350 -0.001 0.000 0.283 43 E C -1.634 174.995 176.600 0.050 0.000 0.979 43 E CA -0.352 56.075 56.400 0.046 0.000 0.795 43 E CB 1.629 31.351 29.700 0.038 0.000 1.221 43 E HN -0.084 nan 8.360 nan 0.000 0.428 44 I N 4.769 125.370 120.570 0.052 0.000 2.418 44 I HA 0.526 4.696 4.170 -0.001 0.000 0.287 44 I C -0.066 176.089 176.117 0.063 0.000 1.008 44 I CA -0.509 60.830 61.300 0.065 0.000 1.104 44 I CB 1.232 39.276 38.000 0.073 0.000 1.264 44 I HN 0.495 nan 8.210 nan 0.000 0.438 45 R N 4.411 124.949 120.500 0.064 0.000 2.906 45 R HA 0.980 5.320 4.340 -0.001 0.000 0.258 45 R C -0.696 175.625 176.300 0.036 0.000 1.156 45 R CA -1.195 54.931 56.100 0.043 0.000 0.996 45 R CB 2.066 32.380 30.300 0.024 0.000 1.259 45 R HN 0.623 nan 8.270 nan 0.000 0.462 46 G N -0.285 108.510 108.800 -0.009 0.000 2.441 46 G HA2 0.389 4.349 3.960 -0.001 0.000 0.294 46 G HA3 0.389 4.349 3.960 -0.001 0.000 0.294 46 G C -1.329 173.527 174.900 -0.072 0.000 1.393 46 G CA -0.383 44.682 45.100 -0.057 0.000 0.796 46 G HN 0.779 nan 8.290 nan 0.000 0.494 47 T N -1.568 112.929 114.554 -0.095 0.000 2.929 47 T HA 0.773 5.123 4.350 -0.001 0.000 0.284 47 T C -0.101 174.537 174.700 -0.104 0.000 1.014 47 T CA -0.636 61.416 62.100 -0.079 0.000 1.051 47 T CB 1.636 70.468 68.868 -0.059 0.000 1.028 47 T HN 0.521 nan 8.240 nan 0.000 0.485 48 I N 1.243 121.767 120.570 -0.076 0.000 2.441 48 I HA 0.641 4.811 4.170 -0.001 0.000 0.295 48 I C 0.807 176.890 176.117 -0.057 0.000 0.994 48 I CA -0.812 60.443 61.300 -0.074 0.000 1.144 48 I CB 1.889 39.856 38.000 -0.056 0.000 1.314 48 I HN 0.960 nan 8.210 nan 0.000 0.445 49 G N 3.173 111.939 108.800 -0.057 0.000 3.175 49 G HA2 0.343 4.302 3.960 -0.001 0.000 0.255 49 G HA3 0.343 4.302 3.960 -0.001 0.000 0.255 49 G C 0.203 175.083 174.900 -0.032 0.000 1.352 49 G CA -0.268 44.807 45.100 -0.041 0.000 1.037 49 G HN 0.646 nan 8.290 nan 0.000 0.556 50 E N -0.549 119.636 120.200 -0.024 0.000 2.204 50 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 50 E C 1.861 178.451 176.600 -0.017 0.000 0.990 50 E CA 1.046 57.435 56.400 -0.018 0.000 0.821 50 E CB 0.060 29.752 29.700 -0.014 0.000 0.750 50 E HN 0.362 nan 8.360 nan 0.000 0.477 51 A N 0.452 123.260 122.820 -0.020 0.000 2.610 51 A HA 0.524 4.844 4.320 -0.001 0.000 0.286 51 A C 0.812 178.382 177.584 -0.023 0.000 1.306 51 A CA 0.419 52.447 52.037 -0.016 0.000 0.942 51 A CB -0.113 18.880 19.000 -0.011 0.000 1.112 51 A HN 0.262 nan 8.150 nan 0.000 0.527 52 G N -0.941 107.839 108.800 -0.033 0.000 2.578 52 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.232 52 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.232 52 G C -0.030 174.818 174.900 -0.086 0.000 1.176 52 G CA -0.376 44.696 45.100 -0.046 0.000 0.968 52 G HN 0.876 nan 8.290 nan 0.000 0.583 53 V N 2.713 122.548 119.914 -0.132 0.000 2.509 53 V HA 0.189 4.309 4.120 -0.001 0.000 0.297 53 V C 1.799 177.769 176.094 -0.207 0.000 1.014 53 V CA 1.877 64.017 62.300 -0.267 0.000 1.127 53 V CB 1.107 32.593 31.823 -0.562 0.000 0.925 53 V HN 0.876 nan 8.190 nan 0.000 0.480 54 K N 3.954 124.244 120.400 -0.183 0.000 2.063 54 K HA 0.124 4.444 4.320 -0.001 0.000 0.204 54 K C 0.704 177.226 176.600 -0.129 0.000 1.039 54 K CA 0.674 56.891 56.287 -0.117 0.000 0.957 54 K CB 0.368 32.819 32.500 -0.082 0.000 0.764 54 K HN 0.763 nan 8.250 nan 0.000 0.447 55 E N -0.270 119.828 120.200 -0.170 0.000 2.263 55 E HA 0.181 4.530 4.350 -0.001 0.000 0.268 55 E C -1.736 174.762 176.600 -0.170 0.000 0.884 55 E CA -0.665 55.669 56.400 -0.110 0.000 0.766 55 E CB 1.090 30.762 29.700 -0.046 0.000 1.196 55 E HN 0.068 nan 8.360 nan 0.000 0.416 56 Y N 2.086 122.381 120.300 -0.009 0.000 2.319 56 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 56 Y C 0.241 176.134 175.900 -0.012 0.000 1.133 56 Y CA -0.044 58.051 58.100 -0.008 0.000 1.265 56 Y CB 1.180 39.634 38.460 -0.009 0.000 1.218 56 Y HN 0.335 nan 8.280 nan 0.000 0.508 57 Q N 2.560 122.442 119.800 0.137 0.000 2.309 57 Q HA 0.527 4.866 4.340 -0.001 0.000 0.270 57 Q C -1.497 174.543 176.000 0.067 0.000 1.023 57 Q CA -0.770 55.076 55.803 0.072 0.000 0.758 57 Q CB 2.395 31.154 28.738 0.036 0.000 1.247 57 Q HN 0.414 nan 8.270 nan 0.000 0.455 58 V N 3.325 123.265 119.914 0.043 0.000 2.334 58 V HA 0.275 4.395 4.120 -0.001 0.000 0.281 58 V C -0.108 175.996 176.094 0.015 0.000 1.016 58 V CA -0.769 61.548 62.300 0.029 0.000 0.832 58 V CB 1.502 33.327 31.823 0.004 0.000 0.999 58 V HN 0.531 nan 8.190 nan 0.000 0.439 59 V N 6.725 126.655 119.914 0.027 0.000 2.488 59 V HA 0.412 4.532 4.120 -0.001 0.000 0.277 59 V C -0.151 175.965 176.094 0.037 0.000 1.046 59 V CA -0.173 62.142 62.300 0.026 0.000 0.986 59 V CB 1.225 33.066 31.823 0.029 0.000 0.989 59 V HN 0.598 nan 8.190 nan 0.000 0.475 60 L N 4.963 126.204 121.223 0.029 0.000 2.455 60 L HA 0.562 4.901 4.340 -0.001 0.000 0.264 60 L C -0.391 176.503 176.870 0.040 0.000 0.968 60 L CA -0.203 54.664 54.840 0.046 0.000 0.827 60 L CB 2.336 44.393 42.059 -0.003 0.000 1.317 60 L HN 0.669 nan 8.230 nan 0.000 0.407 61 E N 2.790 123.026 120.200 0.060 0.000 2.197 61 E HA 0.563 4.912 4.350 -0.001 0.000 0.281 61 E C -1.273 175.303 176.600 -0.041 0.000 0.995 61 E CA -0.596 55.814 56.400 0.016 0.000 0.808 61 E CB 2.057 31.774 29.700 0.028 0.000 1.093 61 E HN 0.353 nan 8.360 nan 0.000 0.394 62 V N 2.651 122.512 119.914 -0.089 0.000 2.409 62 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 62 V C 0.312 176.224 176.094 -0.303 0.000 1.020 62 V CA -0.696 61.512 62.300 -0.155 0.000 0.848 62 V CB 1.765 33.569 31.823 -0.031 0.000 0.990 62 V HN 0.761 nan 8.190 nan 0.000 0.430 63 G N 4.535 112.813 108.800 -0.869 0.000 2.343 63 G HA2 0.750 4.710 3.960 -0.001 0.000 0.319 63 G HA3 0.750 4.710 3.960 -0.001 0.000 0.319 63 G C -1.068 173.583 174.900 -0.415 0.000 1.126 63 G CA -0.366 43.955 45.100 -1.299 0.000 0.889 63 G HN 0.713 nan 8.290 nan 0.000 0.457 64 F N 0.127 120.016 119.950 -0.101 0.000 2.613 64 F HA 0.705 5.231 4.527 -0.000 0.000 0.310 64 F C -0.299 175.696 175.800 0.324 0.000 1.085 64 F CA -1.740 56.363 58.000 0.172 0.000 0.945 64 F CB 1.668 40.714 39.000 0.077 0.000 1.298 64 F HN 0.508 nan 8.300 nan 0.000 0.455 65 R N 2.819 123.568 120.500 0.415 0.000 2.442 65 R HA 0.475 4.815 4.340 -0.001 0.000 0.291 65 R C -1.007 175.326 176.300 0.055 0.000 1.069 65 R CA -0.397 55.688 56.100 -0.025 0.000 1.022 65 R CB 0.520 30.740 30.300 -0.133 0.000 0.976 65 R HN 0.875 nan 8.270 nan 0.000 0.443 66 L N 3.838 124.987 121.223 -0.123 0.000 2.371 66 L HA 0.210 4.549 4.340 -0.001 0.000 0.272 66 L C 0.462 177.313 176.870 -0.033 0.000 1.124 66 L CA -0.108 54.727 54.840 -0.008 0.000 0.816 66 L CB 1.312 43.334 42.059 -0.062 0.000 1.129 66 L HN 0.665 nan 8.230 nan 0.000 0.448 67 E N 2.157 122.385 120.200 0.047 0.000 2.314 67 E HA 0.251 4.601 4.350 -0.001 0.000 0.262 67 E C -0.142 176.456 176.600 -0.004 0.000 1.093 67 E CA -0.521 55.888 56.400 0.015 0.000 0.908 67 E CB 0.907 30.659 29.700 0.086 0.000 1.091 67 E HN 0.557 nan 8.360 nan 0.000 0.425 68 E N -1.055 119.136 120.200 -0.015 0.000 3.180 68 E HA -0.332 4.017 4.350 -0.001 0.000 0.321 68 E C 0.034 176.620 176.600 -0.023 0.000 1.452 68 E CA 0.865 57.258 56.400 -0.012 0.000 1.710 68 E CB -1.161 28.542 29.700 0.004 0.000 1.867 68 E HN 0.776 nan 8.360 nan 0.000 0.513 69 T N 0.000 114.545 114.554 -0.016 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000