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 3i22_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.610 174.600 0.016 0.000 0.000 1 S CA 0.000 58.210 58.200 0.017 0.000 0.000 1 S CB 0.000 63.209 63.200 0.016 0.000 0.000 2 R N 0.709 121.218 120.500 0.016 0.000 3.490 2 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 2 R C 0.592 176.898 176.300 0.009 0.000 1.017 2 R CA 1.135 57.242 56.100 0.012 0.000 0.680 2 R CB -2.671 27.638 30.300 0.015 0.000 1.056 2 R HN 1.090 nan 8.270 nan 0.000 0.484 3 V N -2.200 117.721 119.914 0.012 0.000 2.324 3 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 3 V C 2.024 178.124 176.094 0.010 0.000 1.144 3 V CA -0.161 62.147 62.300 0.014 0.000 1.158 3 V CB 0.373 32.209 31.823 0.021 0.000 1.254 3 V HN 0.437 nan 8.190 nan 0.000 0.492 4 C N 3.305 122.606 119.300 0.003 0.000 2.399 4 C HA -0.130 4.330 4.460 -0.000 0.000 0.296 4 C C 2.235 177.225 174.990 0.000 0.000 1.415 4 C CA 1.550 60.565 59.018 -0.006 0.000 1.798 4 C CB -1.367 26.366 27.740 -0.010 0.000 1.802 4 C HN 1.222 nan 8.230 nan 0.000 0.549 5 Q N -1.427 118.379 119.800 0.011 0.000 2.070 5 Q HA -0.343 3.997 4.340 -0.000 0.000 0.177 5 Q C 1.499 177.501 176.000 0.004 0.000 2.921 5 Q CA 3.165 58.980 55.803 0.020 0.000 0.206 5 Q CB -1.738 27.018 28.738 0.030 0.000 0.258 5 Q HN 0.624 nan 8.270 nan 0.000 0.373 6 V N -0.338 119.565 119.914 -0.018 0.000 2.270 6 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 6 V C 1.741 177.818 176.094 -0.029 0.000 1.043 6 V CA 3.295 65.570 62.300 -0.042 0.000 1.014 6 V CB -0.366 31.414 31.823 -0.071 0.000 0.645 6 V HN 0.842 nan 8.190 nan 0.000 0.447 7 T N -3.704 110.837 114.554 -0.023 0.000 3.044 7 T HA 0.361 4.711 4.350 -0.000 0.000 0.260 7 T C 1.494 176.188 174.700 -0.010 0.000 1.019 7 T CA 0.815 62.904 62.100 -0.019 0.000 0.921 7 T CB 0.394 69.249 68.868 -0.021 0.000 1.053 7 T HN 1.555 nan 8.240 nan 0.000 0.533 8 G N 2.271 111.068 108.800 -0.006 0.000 2.203 8 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 8 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 8 G C -0.077 174.823 174.900 0.000 0.000 1.012 8 G CA 0.284 45.384 45.100 -0.000 0.000 0.749 8 G HN 0.692 nan 8.290 nan 0.000 0.512 9 K N 0.015 120.414 120.400 -0.003 0.000 2.382 9 K HA 0.488 4.808 4.320 -0.000 0.000 0.275 9 K C 0.899 177.503 176.600 0.007 0.000 1.009 9 K CA 0.244 56.531 56.287 0.000 0.000 0.970 9 K CB 0.594 33.092 32.500 -0.003 0.000 0.934 9 K HN 0.400 nan 8.250 nan 0.000 0.479 10 R N 1.930 122.438 120.500 0.013 0.000 2.867 10 R HA 0.351 4.691 4.340 -0.000 0.000 0.268 10 R C -2.605 173.715 176.300 0.032 0.000 1.014 10 R CA -2.197 53.914 56.100 0.020 0.000 0.946 10 R CB 1.318 31.628 30.300 0.018 0.000 1.208 10 R HN 0.477 nan 8.270 nan 0.000 0.477 11 P HA 0.004 nan 4.420 nan 0.000 0.266 11 P C -0.502 176.832 177.300 0.057 0.000 1.215 11 P CA 0.032 63.162 63.100 0.049 0.000 0.763 11 P CB 0.600 32.321 31.700 0.035 0.000 0.806 12 V N 1.254 121.222 119.914 0.090 0.000 2.495 12 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 12 V C 0.168 176.343 176.094 0.136 0.000 1.031 12 V CA -0.748 61.612 62.300 0.101 0.000 0.871 12 V CB 1.458 33.342 31.823 0.101 0.000 0.988 12 V HN 0.591 nan 8.190 nan 0.000 0.432 13 T N 2.491 117.101 114.554 0.093 0.000 2.780 13 T HA 0.797 5.147 4.350 -0.000 0.000 0.294 13 T C 0.447 175.213 174.700 0.111 0.000 0.949 13 T CA 0.311 62.451 62.100 0.067 0.000 1.074 13 T CB 0.905 69.790 68.868 0.028 0.000 0.910 13 T HN 1.488 nan 8.240 nan 0.000 0.501 14 G N 2.391 111.246 108.800 0.092 0.000 3.247 14 G HA2 0.575 4.535 3.960 -0.000 0.000 0.226 14 G HA3 0.575 4.535 3.960 -0.000 0.000 0.226 14 G C -1.087 173.819 174.900 0.010 0.000 1.220 14 G CA -0.937 44.262 45.100 0.164 0.000 0.875 14 G HN 0.718 nan 8.290 nan 0.000 0.606 15 N N 0.204 118.929 118.700 0.041 0.000 2.240 15 N HA 0.258 4.998 4.740 -0.000 0.000 0.302 15 N C 0.285 175.758 175.510 -0.061 0.000 1.106 15 N CA -0.740 52.299 53.050 -0.018 0.000 0.778 15 N CB 2.476 40.977 38.487 0.025 0.000 1.431 15 N HN 0.343 nan 8.380 nan 0.000 0.479 16 N N 1.239 119.890 118.700 -0.082 0.000 2.092 16 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 16 N C -0.385 175.095 175.510 -0.050 0.000 1.040 16 N CA 1.001 54.001 53.050 -0.083 0.000 0.845 16 N CB 0.071 38.512 38.487 -0.078 0.000 1.017 16 N HN 0.442 nan 8.380 nan 0.000 0.426 17 R N 1.231 121.706 120.500 -0.041 0.000 2.331 17 R HA -0.102 4.238 4.340 -0.000 0.000 0.335 17 R C 0.061 176.307 176.300 -0.090 0.000 1.089 17 R CA 0.169 56.243 56.100 -0.044 0.000 0.921 17 R CB -2.008 28.277 30.300 -0.024 0.000 2.657 17 R HN 0.455 nan 8.270 nan 0.000 0.496 18 S N 1.399 117.048 115.700 -0.085 0.000 2.632 18 S HA 0.406 4.876 4.470 -0.000 0.000 0.267 18 S C 0.534 175.024 174.600 -0.184 0.000 1.193 18 S CA -0.577 57.536 58.200 -0.145 0.000 1.003 18 S CB 0.695 63.882 63.200 -0.021 0.000 1.073 18 S HN 0.588 nan 8.310 nan 0.000 0.553 19 H N -0.586 118.488 119.070 0.006 0.000 2.745 19 H HA 0.524 5.080 4.556 -0.000 0.000 0.373 19 H C 1.472 176.803 175.328 0.005 0.000 1.226 19 H CA 0.368 56.420 56.048 0.007 0.000 1.435 19 H CB -0.093 29.672 29.762 0.006 0.000 1.461 19 H HN 1.021 nan 8.280 nan 0.000 0.616 20 A N 0.221 123.116 122.820 0.126 0.000 4.287 20 A HA -0.306 4.014 4.320 -0.000 0.000 0.258 20 A C 1.258 178.865 177.584 0.039 0.000 0.811 20 A CA 1.357 53.434 52.037 0.067 0.000 1.245 20 A CB -1.976 17.060 19.000 0.061 0.000 1.055 20 A HN 0.800 nan 8.150 nan 0.000 0.763 21 L N -2.708 118.531 121.223 0.027 0.000 4.447 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.400 21 L C -0.145 176.726 176.870 0.003 0.000 1.110 21 L CA 0.250 55.093 54.840 0.006 0.000 1.010 21 L CB -2.048 40.017 42.059 0.010 0.000 2.154 21 L HN 0.745 nan 8.230 nan 0.000 0.685 22 N N 2.002 120.705 118.700 0.005 0.000 2.423 22 N HA 0.375 5.115 4.740 -0.000 0.000 0.275 22 N C 0.502 176.007 175.510 -0.007 0.000 1.283 22 N CA 0.858 53.909 53.050 0.002 0.000 0.932 22 N CB 0.929 39.420 38.487 0.007 0.000 1.185 22 N HN 0.374 nan 8.380 nan 0.000 0.483 23 A N 2.561 125.377 122.820 -0.006 0.000 2.320 23 A HA 0.492 4.812 4.320 -0.000 0.000 0.287 23 A C 0.397 177.973 177.584 -0.014 0.000 1.181 23 A CA -0.457 51.573 52.037 -0.011 0.000 0.831 23 A CB 0.165 19.163 19.000 -0.004 0.000 1.102 23 A HN 0.593 nan 8.150 nan 0.000 0.513 24 T N 0.846 115.386 114.554 -0.025 0.000 3.066 24 T HA 0.392 4.742 4.350 -0.000 0.000 0.318 24 T C -0.746 173.927 174.700 -0.046 0.000 0.979 24 T CA -1.135 60.947 62.100 -0.029 0.000 1.025 24 T CB 0.728 69.580 68.868 -0.027 0.000 1.002 24 T HN 0.527 nan 8.240 nan 0.000 0.453 25 K N 2.896 123.271 120.400 -0.041 0.000 2.464 25 K HA -0.162 4.158 4.320 -0.000 0.000 0.265 25 K C 1.248 177.789 176.600 -0.097 0.000 1.055 25 K CA 0.503 56.756 56.287 -0.057 0.000 1.161 25 K CB 0.402 32.879 32.500 -0.038 0.000 0.804 25 K HN 0.995 nan 8.250 nan 0.000 0.486 26 R N 2.240 122.640 120.500 -0.167 0.000 2.221 26 R HA 0.102 4.442 4.340 -0.000 0.000 0.195 26 R C -0.004 176.119 176.300 -0.296 0.000 0.956 26 R CA -0.027 55.928 56.100 -0.242 0.000 1.064 26 R CB 0.380 30.481 30.300 -0.332 0.000 1.049 26 R HN 0.584 nan 8.270 nan 0.000 0.534 27 R N 0.562 120.859 120.500 -0.337 0.000 1.592 27 R HA -0.139 4.201 4.340 -0.000 0.000 0.402 27 R C -1.614 174.505 176.300 -0.301 0.000 1.261 27 R CA 0.068 56.034 56.100 -0.224 0.000 0.987 27 R CB -0.956 29.284 30.300 -0.100 0.000 3.043 27 R HN 0.236 nan 8.270 nan 0.000 0.493 28 F N 5.616 125.567 119.950 0.001 0.000 2.370 28 F HA 0.703 5.230 4.527 -0.000 0.000 0.319 28 F C 0.857 176.660 175.800 0.005 0.000 1.129 28 F CA -0.249 57.753 58.000 0.003 0.000 1.109 28 F CB 0.703 39.704 39.000 0.002 0.000 1.262 28 F HN 0.449 nan 8.300 nan 0.000 0.534 29 L N -1.217 120.126 121.223 0.201 0.000 3.041 29 L HA 0.754 5.093 4.340 -0.000 0.000 0.278 29 L C -3.121 173.803 176.870 0.089 0.000 1.051 29 L CA -1.767 53.142 54.840 0.114 0.000 0.957 29 L CB 0.101 42.203 42.059 0.071 0.000 1.538 29 L HN 0.311 nan 8.230 nan 0.000 0.393 30 P HA 0.438 nan 4.420 nan 0.000 0.295 30 P C -1.755 175.560 177.300 0.025 0.000 1.319 30 P CA -0.546 62.575 63.100 0.036 0.000 0.940 30 P CB 1.352 33.060 31.700 0.014 0.000 1.192 31 N N 2.686 121.400 118.700 0.024 0.000 2.415 31 N HA 0.244 4.984 4.740 -0.000 0.000 0.250 31 N C -0.542 174.826 175.510 -0.237 0.000 1.127 31 N CA -0.714 52.353 53.050 0.029 0.000 0.945 31 N CB 0.344 38.953 38.487 0.203 0.000 1.196 31 N HN 0.176 nan 8.380 nan 0.000 0.499 32 L N 3.622 124.718 121.223 -0.211 0.000 2.313 32 L HA 0.301 4.641 4.340 -0.000 0.000 0.283 32 L C 0.465 177.180 176.870 -0.258 0.000 1.013 32 L CA -0.512 54.139 54.840 -0.315 0.000 0.816 32 L CB 0.685 42.685 42.059 -0.100 0.000 1.236 32 L HN 0.814 nan 8.230 nan 0.000 0.419 33 H N 0.183 119.284 119.070 0.053 0.000 3.377 33 H HA 0.277 4.833 4.556 -0.000 0.000 0.243 33 H C -0.016 175.346 175.328 0.056 0.000 1.264 33 H CA -0.342 55.733 56.048 0.045 0.000 1.021 33 H CB 0.492 30.275 29.762 0.035 0.000 2.781 33 H HN 0.527 nan 8.280 nan 0.000 0.643 34 S N 0.892 116.652 115.700 0.101 0.000 3.716 34 S HA -0.221 4.249 4.470 -0.000 0.000 0.741 34 S C -0.442 174.276 174.600 0.198 0.000 1.683 34 S CA 0.903 59.181 58.200 0.130 0.000 1.667 34 S CB -0.419 62.837 63.200 0.095 0.000 0.373 34 S HN 1.020 nan 8.310 nan 0.000 0.933 35 H N 0.009 119.093 119.070 0.024 0.000 3.091 35 H HA 0.316 4.872 4.556 -0.000 0.000 0.298 35 H C -0.932 174.301 175.328 -0.159 0.000 1.313 35 H CA -0.498 55.483 56.048 -0.112 0.000 1.638 35 H CB 0.486 30.134 29.762 -0.191 0.000 2.329 35 H HN 0.604 nan 8.280 nan 0.000 0.409 36 R N 4.148 124.444 120.500 -0.339 0.000 2.340 36 R HA 0.313 4.653 4.340 -0.000 0.000 0.300 36 R C -0.924 175.335 176.300 -0.069 0.000 1.069 36 R CA -0.237 55.802 56.100 -0.102 0.000 0.984 36 R CB 0.730 30.896 30.300 -0.223 0.000 1.003 36 R HN 0.178 nan 8.270 nan 0.000 0.459 37 F N 1.673 121.843 119.950 0.366 0.000 2.480 37 F HA 0.303 4.830 4.527 -0.000 0.000 0.329 37 F C 0.099 176.235 175.800 0.560 0.000 1.091 37 F CA -0.654 57.593 58.000 0.412 0.000 0.972 37 F CB 1.346 40.484 39.000 0.229 0.000 1.150 37 F HN 0.435 nan 8.300 nan 0.000 0.467 38 W N 4.541 126.108 121.300 0.445 0.000 2.351 38 W HA 0.462 5.122 4.660 -0.000 0.000 0.311 38 W C -0.028 176.545 176.519 0.090 0.000 1.168 38 W CA -0.771 56.659 57.345 0.141 0.000 1.200 38 W CB 1.746 31.257 29.460 0.085 0.000 1.221 38 W HN 0.478 nan 8.180 nan 0.000 0.519 39 V N 1.332 120.801 119.914 -0.741 0.000 3.570 39 V HA 0.116 4.236 4.120 -0.000 0.000 0.257 39 V C 1.153 176.734 176.094 -0.855 0.000 1.272 39 V CA 0.879 62.811 62.300 -0.613 0.000 1.079 39 V CB 0.479 32.080 31.823 -0.370 0.000 0.829 39 V HN 0.792 nan 8.190 nan 0.000 0.454 40 E N 0.678 119.919 120.200 -1.599 0.000 4.277 40 E HA -0.354 3.996 4.350 -0.000 0.000 0.189 40 E C 1.729 178.017 176.600 -0.519 0.000 1.264 40 E CA 2.499 58.331 56.400 -0.946 0.000 2.321 40 E CB -1.931 27.486 29.700 -0.471 0.000 1.841 40 E HN 0.650 nan 8.360 nan 0.000 0.373 41 S N 0.843 116.324 115.700 -0.365 0.000 2.490 41 S HA -0.263 4.207 4.470 -0.000 0.000 0.243 41 S C 1.819 176.306 174.600 -0.188 0.000 1.052 41 S CA 2.103 60.175 58.200 -0.213 0.000 1.254 41 S CB -0.467 62.635 63.200 -0.164 0.000 1.191 41 S HN 0.441 nan 8.310 nan 0.000 0.422 42 E N 0.626 120.717 120.200 -0.181 0.000 2.409 42 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 42 E C 0.104 176.621 176.600 -0.138 0.000 1.024 42 E CA 0.376 56.710 56.400 -0.110 0.000 0.861 42 E CB 0.030 29.704 29.700 -0.044 0.000 0.788 42 E HN 0.228 nan 8.360 nan 0.000 0.521 43 K N -0.053 120.168 120.400 -0.299 0.000 3.181 43 K HA -0.212 4.108 4.320 -0.000 0.000 0.269 43 K C -1.081 175.483 176.600 -0.061 0.000 1.097 43 K CA 1.153 57.276 56.287 -0.275 0.000 0.783 43 K CB -1.316 31.152 32.500 -0.054 0.000 1.267 43 K HN 0.438 nan 8.250 nan 0.000 0.484 44 R N -1.626 118.790 120.500 -0.140 0.000 2.747 44 R HA 0.495 4.835 4.340 -0.000 0.000 0.272 44 R C -1.102 175.339 176.300 0.236 0.000 1.032 44 R CA -1.030 55.189 56.100 0.198 0.000 0.896 44 R CB 0.589 30.975 30.300 0.144 0.000 1.253 44 R HN -0.051 nan 8.270 nan 0.000 0.461 45 F N 1.637 121.835 119.950 0.413 0.000 2.411 45 F HA 0.340 4.867 4.527 -0.000 0.000 0.355 45 F C 0.236 176.173 175.800 0.229 0.000 1.117 45 F CA -0.745 57.459 58.000 0.341 0.000 1.139 45 F CB 2.085 41.217 39.000 0.221 0.000 1.120 45 F HN 0.276 nan 8.300 nan 0.000 0.493 46 V N 1.040 121.213 119.914 0.432 0.000 2.357 46 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 46 V C -0.093 176.217 176.094 0.361 0.000 1.018 46 V CA -0.652 61.836 62.300 0.313 0.000 0.841 46 V CB 0.989 32.928 31.823 0.194 0.000 0.991 46 V HN 0.731 nan 8.190 nan 0.000 0.437 47 T N 6.636 121.354 114.554 0.273 0.000 2.771 47 T HA 0.681 5.031 4.350 -0.000 0.000 0.291 47 T C -0.675 174.169 174.700 0.240 0.000 0.954 47 T CA -0.213 62.035 62.100 0.246 0.000 1.045 47 T CB 0.119 69.070 68.868 0.139 0.000 0.917 47 T HN 0.671 nan 8.240 nan 0.000 0.484 48 L N 5.460 126.868 121.223 0.308 0.000 2.404 48 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 48 L C 0.549 177.534 176.870 0.192 0.000 0.980 48 L CA -0.973 53.999 54.840 0.220 0.000 0.836 48 L CB 1.877 44.030 42.059 0.156 0.000 1.238 48 L HN 0.592 nan 8.230 nan 0.000 0.408 49 R N 2.839 123.408 120.500 0.115 0.000 2.637 49 R HA 0.101 4.441 4.340 -0.000 0.000 0.331 49 R C 0.095 176.414 176.300 0.031 0.000 1.166 49 R CA -0.031 56.107 56.100 0.063 0.000 0.993 49 R CB -0.329 29.996 30.300 0.040 0.000 1.012 49 R HN 0.494 nan 8.270 nan 0.000 0.461 50 V N -0.949 118.981 119.914 0.027 0.000 3.352 50 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 50 V C 0.191 176.233 176.094 -0.086 0.000 1.228 50 V CA -0.810 61.489 62.300 -0.003 0.000 1.017 50 V CB 1.929 33.787 31.823 0.058 0.000 1.237 50 V HN 0.567 nan 8.190 nan 0.000 0.472 51 S N -0.661 115.004 115.700 -0.059 0.000 2.667 51 S HA 0.894 5.364 4.470 -0.000 0.000 0.292 51 S C -0.087 174.500 174.600 -0.022 0.000 1.126 51 S CA -0.335 57.821 58.200 -0.073 0.000 0.881 51 S CB 1.248 64.422 63.200 -0.044 0.000 1.132 51 S HN 2.062 nan 8.310 nan 0.000 0.492 52 A N 1.414 124.239 122.820 0.007 0.000 2.462 52 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 52 A C 1.246 178.837 177.584 0.010 0.000 1.076 52 A CA 0.514 52.568 52.037 0.028 0.000 0.773 52 A CB -0.212 18.818 19.000 0.050 0.000 1.010 52 A HN 1.415 nan 8.150 nan 0.000 0.493 53 K N 0.604 121.009 120.400 0.008 0.000 4.018 53 K HA -0.222 4.098 4.320 -0.000 0.000 0.416 53 K C 1.188 177.782 176.600 -0.009 0.000 0.464 53 K CA 2.668 58.954 56.287 -0.001 0.000 1.816 53 K CB -1.996 30.501 32.500 -0.004 0.000 0.928 53 K HN 1.453 nan 8.250 nan 0.000 0.497 54 G N 0.755 109.548 108.800 -0.011 0.000 2.625 54 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 54 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 54 G C 1.569 176.459 174.900 -0.015 0.000 1.132 54 G CA 0.957 46.045 45.100 -0.020 0.000 0.782 54 G HN 0.423 nan 8.290 nan 0.000 0.538 55 M N -1.341 118.260 119.600 0.002 0.000 2.800 55 M HA 0.217 4.697 4.480 -0.000 0.000 0.257 55 M C 2.397 178.703 176.300 0.010 0.000 1.309 55 M CA -0.028 55.286 55.300 0.023 0.000 1.202 55 M CB 0.168 32.781 32.600 0.021 0.000 1.273 55 M HN 0.132 nan 8.290 nan 0.000 0.528 56 R N 0.366 120.869 120.500 0.006 0.000 2.170 56 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 56 R C 1.744 178.040 176.300 -0.006 0.000 1.145 56 R CA 1.251 57.353 56.100 0.004 0.000 0.984 56 R CB -0.130 30.173 30.300 0.004 0.000 0.869 56 R HN 0.236 nan 8.270 nan 0.000 0.455 57 V N 0.467 120.371 119.914 -0.018 0.000 2.535 57 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 57 V C 1.992 178.059 176.094 -0.046 0.000 1.045 57 V CA 1.177 63.459 62.300 -0.030 0.000 1.058 57 V CB 0.004 31.806 31.823 -0.035 0.000 0.689 57 V HN 0.311 nan 8.190 nan 0.000 0.461 58 I N 0.165 120.698 120.570 -0.061 0.000 2.614 58 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 58 I C 1.816 177.905 176.117 -0.046 0.000 1.189 58 I CA 1.191 62.431 61.300 -0.100 0.000 1.462 58 I CB -0.459 37.430 38.000 -0.185 0.000 1.092 58 I HN 0.317 nan 8.210 nan 0.000 0.442 59 D N 0.839 121.234 120.400 -0.008 0.000 2.269 59 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 59 D C 1.934 178.235 176.300 0.001 0.000 0.963 59 D CA 0.981 54.990 54.000 0.015 0.000 0.864 59 D CB 0.204 41.019 40.800 0.024 0.000 0.936 59 D HN 0.342 nan 8.370 nan 0.000 0.505 60 K N 0.478 120.870 120.400 -0.012 0.000 2.312 60 K HA 0.085 4.405 4.320 -0.000 0.000 0.230 60 K C 1.757 178.344 176.600 -0.023 0.000 1.048 60 K CA -0.198 56.081 56.287 -0.013 0.000 0.938 60 K CB 0.332 32.824 32.500 -0.013 0.000 1.139 60 K HN -0.273 nan 8.250 nan 0.000 0.461 61 K N -0.005 120.376 120.400 -0.031 0.000 2.127 61 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 61 K C 0.341 176.914 176.600 -0.045 0.000 1.050 61 K CA 1.431 57.695 56.287 -0.038 0.000 0.929 61 K CB -0.299 32.174 32.500 -0.045 0.000 0.715 61 K HN 0.588 nan 8.250 nan 0.000 0.457 62 G N -0.559 108.207 108.800 -0.056 0.000 2.841 62 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.684 62 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.684 62 G C 0.370 175.210 174.900 -0.100 0.000 1.273 62 G CA -0.469 44.595 45.100 -0.061 0.000 0.811 62 G HN 0.019 nan 8.290 nan 0.000 0.631 63 I N 0.608 121.115 120.570 -0.104 0.000 2.195 63 I HA -0.247 3.923 4.170 -0.000 0.000 0.232 63 I C 2.089 178.093 176.117 -0.189 0.000 0.986 63 I CA 2.469 63.671 61.300 -0.164 0.000 1.283 63 I CB -0.733 37.202 38.000 -0.109 0.000 0.990 63 I HN 0.561 nan 8.210 nan 0.000 0.390 64 D N 0.244 120.560 120.400 -0.139 0.000 2.117 64 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 64 D C 2.249 178.491 176.300 -0.097 0.000 0.987 64 D CA 2.188 56.116 54.000 -0.121 0.000 0.829 64 D CB -0.316 40.431 40.800 -0.089 0.000 0.961 64 D HN 0.496 nan 8.370 nan 0.000 0.460 65 T N 0.905 115.409 114.554 -0.083 0.000 2.737 65 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 65 T C 2.185 176.839 174.700 -0.075 0.000 1.040 65 T CA 0.664 62.726 62.100 -0.064 0.000 1.142 65 T CB -0.187 68.648 68.868 -0.055 0.000 0.861 65 T HN -0.004 nan 8.240 nan 0.000 0.456 66 V N 0.971 120.815 119.914 -0.117 0.000 2.809 66 V HA 0.029 4.149 4.120 -0.000 0.000 0.256 66 V C 1.945 177.947 176.094 -0.154 0.000 1.080 66 V CA 1.142 63.358 62.300 -0.140 0.000 1.102 66 V CB -0.524 31.179 31.823 -0.201 0.000 0.705 66 V HN 0.444 nan 8.190 nan 0.000 0.475 67 L N -0.109 121.007 121.223 -0.178 0.000 2.611 67 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 67 L C 2.259 179.164 176.870 0.059 0.000 1.137 67 L CA 0.552 55.298 54.840 -0.156 0.000 0.901 67 L CB -0.480 41.391 42.059 -0.313 0.000 1.098 67 L HN 0.255 nan 8.230 nan 0.000 0.456 68 A N 0.072 122.896 122.820 0.007 0.000 1.854 68 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 68 A C 1.361 178.972 177.584 0.044 0.000 1.192 68 A CA 0.705 52.756 52.037 0.025 0.000 0.611 68 A CB -0.148 18.849 19.000 -0.005 0.000 0.832 68 A HN 0.343 nan 8.150 nan 0.000 0.442 69 E N -1.088 119.130 120.200 0.029 0.000 3.473 69 E HA 0.360 4.710 4.350 -0.000 0.000 0.309 69 E C 0.958 177.615 176.600 0.094 0.000 1.502 69 E CA 0.298 56.720 56.400 0.037 0.000 1.525 69 E CB -0.043 29.665 29.700 0.013 0.000 1.183 69 E HN 0.313 nan 8.360 nan 0.000 0.757 70 L N -2.033 119.241 121.223 0.085 0.000 3.419 70 L HA -0.481 3.859 4.340 -0.000 0.000 0.211 70 L C 2.080 178.994 176.870 0.073 0.000 4.425 70 L CA 2.185 57.107 54.840 0.136 0.000 0.584 70 L CB -1.111 41.140 42.059 0.320 0.000 3.534 70 L HN 0.494 nan 8.230 nan 0.000 0.751 71 R N 0.553 121.097 120.500 0.074 0.000 2.189 71 R HA 0.057 4.397 4.340 -0.000 0.000 0.218 71 R C 1.943 178.224 176.300 -0.031 0.000 1.074 71 R CA 1.097 57.147 56.100 -0.084 0.000 0.991 71 R CB -0.081 30.150 30.300 -0.115 0.000 0.883 71 R HN 0.553 nan 8.270 nan 0.000 0.457 72 A N 0.115 122.941 122.820 0.011 0.000 2.239 72 A HA -0.010 4.310 4.320 -0.000 0.000 0.209 72 A C 1.257 178.839 177.584 -0.004 0.000 1.171 72 A CA 0.662 52.700 52.037 0.002 0.000 0.768 72 A CB 0.044 19.050 19.000 0.009 0.000 0.790 72 A HN 0.234 nan 8.150 nan 0.000 0.478 73 R N -2.187 118.310 120.500 -0.006 0.000 2.539 73 R HA 0.303 4.643 4.340 -0.000 0.000 0.342 73 R C 0.711 176.997 176.300 -0.023 0.000 0.941 73 R CA 0.588 56.683 56.100 -0.008 0.000 1.146 73 R CB 0.505 30.807 30.300 0.004 0.000 1.541 73 R HN 0.611 nan 8.270 nan 0.000 0.525 74 G N 1.845 110.616 108.800 -0.048 0.000 2.368 74 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.290 74 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.290 74 G C -0.508 174.348 174.900 -0.074 0.000 1.098 74 G CA -0.144 44.909 45.100 -0.077 0.000 1.073 74 G HN 0.369 nan 8.290 nan 0.000 0.511 75 E N 0.819 120.966 120.200 -0.087 0.000 2.989 75 E HA 0.324 4.674 4.350 -0.000 0.000 0.224 75 E C 1.019 177.574 176.600 -0.075 0.000 1.175 75 E CA -0.139 56.242 56.400 -0.030 0.000 1.300 75 E CB 0.304 30.038 29.700 0.057 0.000 1.422 75 E HN 0.945 nan 8.360 nan 0.000 0.439 76 K N 0.661 120.971 120.400 -0.151 0.000 2.147 76 K HA -0.397 3.923 4.320 -0.000 0.000 0.260 76 K C 0.109 176.501 176.600 -0.347 0.000 1.616 76 K CA 1.073 57.269 56.287 -0.153 0.000 0.716 76 K CB -1.599 30.900 32.500 -0.002 0.000 0.803 76 K HN 0.281 nan 8.250 nan 0.000 0.884 77 Y N 0.000 120.315 120.300 0.025 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.118 58.100 0.031 0.000 0.000 77 Y CB 0.000 38.478 38.460 0.030 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000