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 3e2u_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.309 177.300 0.015 0.000 0.000 26 P CA 0.000 63.105 63.100 0.009 0.000 0.000 26 P CB 0.000 31.705 31.700 0.009 0.000 0.000 27 L N 0.862 122.093 121.223 0.013 0.000 2.365 27 L HA 0.847 5.187 4.340 0.000 0.000 0.273 27 L C -0.632 176.243 176.870 0.008 0.000 1.000 27 L CA -0.137 54.712 54.840 0.016 0.000 0.819 27 L CB 1.774 43.844 42.059 0.019 0.000 1.284 27 L HN 0.082 nan 8.230 nan 0.000 0.418 28 R N 2.177 122.680 120.500 0.005 0.000 2.756 28 R HA 0.442 4.782 4.340 0.000 0.000 0.273 28 R C -1.544 174.747 176.300 -0.014 0.000 1.030 28 R CA -0.981 55.116 56.100 -0.006 0.000 0.887 28 R CB 1.560 31.856 30.300 -0.007 0.000 1.274 28 R HN 0.329 nan 8.270 nan 0.000 0.461 29 V N 1.815 121.712 119.914 -0.027 0.000 2.617 29 V HA 0.212 4.332 4.120 0.000 0.000 0.304 29 V C 1.361 177.439 176.094 -0.027 0.000 1.040 29 V CA 2.139 64.418 62.300 -0.035 0.000 1.149 29 V CB 0.512 32.311 31.823 -0.040 0.000 0.914 29 V HN 1.077 nan 8.190 nan 0.000 0.487 30 G N 3.822 112.600 108.800 -0.036 0.000 2.308 30 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 30 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 30 G C 0.523 175.409 174.900 -0.023 0.000 1.032 30 G CA 0.071 45.154 45.100 -0.029 0.000 0.623 30 G HN 0.767 nan 8.290 nan 0.000 0.506 31 S N 2.318 118.011 115.700 -0.011 0.000 2.561 31 S HA 0.338 4.808 4.470 0.000 0.000 0.294 31 S C 0.738 175.336 174.600 -0.003 0.000 1.294 31 S CA 0.052 58.259 58.200 0.012 0.000 1.055 31 S CB 0.468 63.681 63.200 0.021 0.000 0.819 31 S HN 0.466 nan 8.310 nan 0.000 0.503 32 R N 2.003 122.522 120.500 0.032 0.000 2.308 32 R HA 0.460 4.800 4.340 0.000 0.000 0.305 32 R C -0.112 176.235 176.300 0.079 0.000 1.053 32 R CA -0.356 55.719 56.100 -0.040 0.000 0.957 32 R CB 0.604 30.807 30.300 -0.162 0.000 1.022 32 R HN 0.504 nan 8.270 nan 0.000 0.461 33 V N -1.113 118.806 119.914 0.009 0.000 3.078 33 V HA 0.610 4.730 4.120 0.000 0.000 0.311 33 V C -0.497 175.650 176.094 0.088 0.000 1.138 33 V CA -1.130 61.225 62.300 0.092 0.000 1.007 33 V CB 2.400 34.253 31.823 0.051 0.000 1.045 33 V HN 0.773 nan 8.190 nan 0.000 0.432 34 E N 1.293 121.575 120.200 0.136 0.000 2.199 34 E HA 0.630 4.980 4.350 0.000 0.000 0.269 34 E C -1.322 175.329 176.600 0.084 0.000 0.899 34 E CA -0.884 55.585 56.400 0.116 0.000 0.772 34 E CB 2.310 32.100 29.700 0.151 0.000 1.155 34 E HN 0.709 nan 8.360 nan 0.000 0.408 35 V N 6.240 126.203 119.914 0.080 0.000 2.421 35 V HA 0.074 4.194 4.120 0.000 0.000 0.271 35 V C 0.659 176.776 176.094 0.039 0.000 1.031 35 V CA -0.079 62.263 62.300 0.071 0.000 1.032 35 V CB -0.395 31.490 31.823 0.104 0.000 1.009 35 V HN 0.677 nan 8.190 nan 0.000 0.477 36 I N 5.022 125.614 120.570 0.037 0.000 2.845 36 I HA 0.193 4.363 4.170 0.000 0.000 0.296 36 I C 1.635 177.753 176.117 0.002 0.000 1.216 36 I CA 1.335 62.648 61.300 0.020 0.000 1.438 36 I CB -0.389 37.624 38.000 0.023 0.000 1.342 36 I HN 0.872 nan 8.210 nan 0.000 0.577 37 G N 5.212 114.005 108.800 -0.012 0.000 4.039 37 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 37 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 37 G C 1.156 176.015 174.900 -0.068 0.000 1.391 37 G CA 0.368 45.451 45.100 -0.028 0.000 0.920 37 G HN 0.626 nan 8.290 nan 0.000 0.599 38 K N 1.449 121.789 120.400 -0.100 0.000 2.283 38 K HA 0.199 4.519 4.320 0.000 0.000 0.202 38 K C 1.996 178.385 176.600 -0.351 0.000 1.048 38 K CA 1.107 57.242 56.287 -0.252 0.000 0.948 38 K CB -0.450 31.882 32.500 -0.280 0.000 0.742 38 K HN 1.592 nan 8.250 nan 0.000 0.458 39 G N 1.953 110.650 108.800 -0.170 0.000 2.168 39 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 39 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 39 G C -0.471 174.390 174.900 -0.066 0.000 0.997 39 G CA 0.428 45.471 45.100 -0.095 0.000 0.708 39 G HN 0.546 nan 8.290 nan 0.000 0.520 40 H N 0.582 119.662 119.070 0.018 0.000 2.819 40 H HA 0.436 4.992 4.556 0.000 0.000 0.303 40 H C 1.052 176.382 175.328 0.003 0.000 1.058 40 H CA -0.317 55.734 56.048 0.006 0.000 1.471 40 H CB 0.535 30.295 29.762 -0.003 0.000 1.480 40 H HN 0.250 nan 8.280 nan 0.000 0.517 41 R N 2.612 123.182 120.500 0.115 0.000 2.486 41 R HA 0.542 4.882 4.340 0.000 0.000 0.286 41 R C 0.052 176.334 176.300 -0.030 0.000 0.999 41 R CA -0.614 55.492 56.100 0.010 0.000 0.993 41 R CB 1.849 32.110 30.300 -0.065 0.000 1.084 41 R HN 0.779 nan 8.270 nan 0.000 0.487 42 G N 0.056 108.809 108.800 -0.078 0.000 2.721 42 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 42 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 42 G C -1.388 173.435 174.900 -0.128 0.000 1.383 42 G CA -0.456 44.592 45.100 -0.088 0.000 0.788 42 G HN 0.388 nan 8.290 nan 0.000 0.500 43 T N 0.134 114.611 114.554 -0.127 0.000 2.792 43 T HA 0.469 4.819 4.350 0.000 0.000 0.280 43 T C -0.209 174.397 174.700 -0.158 0.000 0.990 43 T CA -0.424 61.597 62.100 -0.132 0.000 0.960 43 T CB 1.911 70.705 68.868 -0.123 0.000 0.939 43 T HN 0.426 nan 8.240 nan 0.000 0.439 44 V N 3.348 123.189 119.914 -0.123 0.000 2.390 44 V HA 0.255 4.375 4.120 0.000 0.000 0.260 44 V C 1.327 177.319 176.094 -0.169 0.000 1.043 44 V CA 0.150 62.370 62.300 -0.134 0.000 1.047 44 V CB -0.239 31.549 31.823 -0.059 0.000 1.066 44 V HN 1.176 nan 8.190 nan 0.000 0.481 45 A N 5.015 127.640 122.820 -0.325 0.000 2.147 45 A HA 0.224 4.544 4.320 0.000 0.000 0.211 45 A C 0.421 177.956 177.584 -0.082 0.000 1.160 45 A CA 0.491 52.333 52.037 -0.325 0.000 0.781 45 A CB 0.165 18.739 19.000 -0.711 0.000 0.842 45 A HN 0.740 nan 8.150 nan 0.000 0.475 46 Y N -1.699 118.496 120.300 -0.176 0.000 2.482 46 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 46 Y C -1.765 174.209 175.900 0.123 0.000 1.091 46 Y CA -1.066 57.080 58.100 0.077 0.000 1.027 46 Y CB 1.740 40.390 38.460 0.317 0.000 1.306 46 Y HN -0.137 nan 8.280 nan 0.000 0.446 47 V N 5.944 125.686 119.914 -0.287 0.000 2.532 47 V HA 0.898 5.018 4.120 0.000 0.000 0.294 47 V C -0.115 175.865 176.094 -0.190 0.000 1.036 47 V CA 0.277 62.538 62.300 -0.065 0.000 0.876 47 V CB 0.960 32.768 31.823 -0.025 0.000 1.012 47 V HN 1.184 nan 8.190 nan 0.000 0.432 48 G N 3.386 112.272 108.800 0.143 0.000 2.360 48 G HA2 0.652 4.612 3.960 0.000 0.000 0.276 48 G HA3 0.652 4.612 3.960 0.000 0.000 0.276 48 G C -0.813 174.327 174.900 0.400 0.000 1.256 48 G CA 0.065 45.276 45.100 0.185 0.000 0.890 48 G HN 1.065 nan 8.290 nan 0.000 0.486 49 A N -0.686 122.321 122.820 0.312 0.000 2.304 49 A HA 0.909 5.229 4.320 0.000 0.000 0.271 49 A C 0.765 178.530 177.584 0.301 0.000 1.091 49 A CA 0.946 53.141 52.037 0.262 0.000 0.812 49 A CB 0.599 19.686 19.000 0.144 0.000 1.056 49 A HN 2.208 nan 8.150 nan 0.000 0.489 50 T N -1.893 112.709 114.554 0.079 0.000 2.716 50 T HA 0.575 4.925 4.350 0.000 0.000 0.286 50 T C 0.459 174.961 174.700 -0.329 0.000 1.052 50 T CA -0.584 61.369 62.100 -0.245 0.000 1.024 50 T CB 0.538 68.537 68.868 -1.449 0.000 1.349 50 T HN 0.316 nan 8.240 nan 0.000 0.525 51 L N -0.295 120.692 121.223 -0.394 0.000 2.463 51 L HA 0.265 4.605 4.340 0.000 0.000 0.219 51 L C 2.126 178.868 176.870 -0.214 0.000 1.088 51 L CA 0.196 54.922 54.840 -0.189 0.000 0.849 51 L CB -0.414 41.632 42.059 -0.022 0.000 1.012 51 L HN 0.712 nan 8.230 nan 0.000 0.468 52 F N 0.258 120.101 119.950 -0.178 0.000 2.456 52 F HA 0.469 4.996 4.527 0.000 0.000 0.298 52 F C 0.808 176.521 175.800 -0.144 0.000 1.104 52 F CA -0.248 57.612 58.000 -0.232 0.000 1.435 52 F CB -0.631 38.102 39.000 -0.445 0.000 1.078 52 F HN -0.060 nan 8.300 nan 0.000 0.546 53 A N 0.002 122.833 122.820 0.019 0.000 2.590 53 A HA 0.513 4.833 4.320 0.000 0.000 0.296 53 A C 0.055 177.869 177.584 0.384 0.000 1.050 53 A CA -0.437 51.781 52.037 0.300 0.000 0.697 53 A CB -0.144 19.202 19.000 0.577 0.000 1.277 53 A HN 0.335 nan 8.150 nan 0.000 0.411 54 T N -0.083 114.635 114.554 0.273 0.000 2.701 54 T HA 0.637 4.987 4.350 0.000 0.000 0.303 54 T C 1.011 175.778 174.700 0.112 0.000 1.030 54 T CA 0.880 63.079 62.100 0.165 0.000 1.010 54 T CB 0.578 69.495 68.868 0.081 0.000 1.007 54 T HN 2.760 nan 8.240 nan 0.000 0.532 55 G N 0.223 109.009 108.800 -0.024 0.000 2.795 55 G HA2 -0.132 3.828 3.960 0.000 0.000 0.664 55 G HA3 -0.132 3.828 3.960 0.000 0.000 0.664 55 G C -0.554 174.170 174.900 -0.294 0.000 1.381 55 G CA -0.181 44.805 45.100 -0.189 0.000 0.853 55 G HN 1.063 nan 8.290 nan 0.000 0.545 56 K N -0.415 119.806 120.400 -0.298 0.000 2.322 56 K HA 0.499 4.819 4.320 0.000 0.000 0.283 56 K C -0.460 175.938 176.600 -0.336 0.000 1.042 56 K CA -0.492 55.691 56.287 -0.174 0.000 0.958 56 K CB 0.429 32.885 32.500 -0.073 0.000 0.984 56 K HN 0.486 nan 8.250 nan 0.000 0.473 57 W N 2.984 124.424 121.300 0.233 0.000 2.706 57 W HA 0.458 5.118 4.660 0.000 0.000 0.346 57 W C -1.086 175.662 176.519 0.382 0.000 1.071 57 W CA -1.027 56.523 57.345 0.341 0.000 1.206 57 W CB 1.720 31.471 29.460 0.487 0.000 1.413 57 W HN 0.090 nan 8.180 nan 0.000 0.542 58 V N 2.506 122.757 119.914 0.562 0.000 2.357 58 V HA 0.589 4.709 4.120 0.000 0.000 0.284 58 V C 0.353 176.594 176.094 0.244 0.000 1.018 58 V CA -0.868 61.646 62.300 0.357 0.000 0.841 58 V CB 0.951 32.885 31.823 0.185 0.000 0.991 58 V HN 0.706 nan 8.190 nan 0.000 0.437 59 G N 4.063 112.936 108.800 0.121 0.000 2.338 59 G HA2 0.515 4.475 3.960 0.000 0.000 0.295 59 G HA3 0.515 4.475 3.960 0.000 0.000 0.295 59 G C -0.669 173.918 174.900 -0.523 0.000 1.132 59 G CA -0.161 44.695 45.100 -0.407 0.000 0.922 59 G HN 0.524 nan 8.290 nan 0.000 0.427 60 V N 4.276 123.920 119.914 -0.450 0.000 2.555 60 V HA 0.358 4.478 4.120 0.000 0.000 0.302 60 V C 0.148 176.043 176.094 -0.333 0.000 1.038 60 V CA -0.699 61.399 62.300 -0.337 0.000 0.887 60 V CB 1.892 33.634 31.823 -0.135 0.000 0.991 60 V HN 0.635 nan 8.190 nan 0.000 0.434 61 I N 5.748 126.137 120.570 -0.302 0.000 2.287 61 I HA 0.285 4.455 4.170 0.000 0.000 0.290 61 I C -0.061 176.028 176.117 -0.046 0.000 1.069 61 I CA -0.176 61.053 61.300 -0.119 0.000 1.237 61 I CB 0.508 38.441 38.000 -0.111 0.000 1.418 61 I HN 0.368 nan 8.210 nan 0.000 0.481 62 L N 5.557 126.786 121.223 0.010 0.000 2.456 62 L HA 0.084 4.424 4.340 0.000 0.000 0.272 62 L C 1.137 178.070 176.870 0.105 0.000 1.189 62 L CA -0.218 54.629 54.840 0.011 0.000 0.846 62 L CB 0.504 42.526 42.059 -0.062 0.000 1.111 62 L HN 0.533 nan 8.230 nan 0.000 0.475 63 D N 0.964 121.396 120.400 0.053 0.000 2.178 63 D HA -0.071 4.569 4.640 0.000 0.000 0.202 63 D C 0.319 176.727 176.300 0.179 0.000 0.974 63 D CA 1.232 55.277 54.000 0.075 0.000 0.841 63 D CB 0.229 41.036 40.800 0.011 0.000 0.953 63 D HN 0.601 nan 8.370 nan 0.000 0.478 64 E N -0.642 119.605 120.200 0.078 0.000 2.249 64 E HA 0.627 4.977 4.350 0.000 0.000 0.263 64 E C -0.551 175.789 176.600 -0.434 0.000 0.950 64 E CA -0.868 55.513 56.400 -0.032 0.000 0.827 64 E CB 1.493 31.153 29.700 -0.066 0.000 1.220 64 E HN -0.125 nan 8.360 nan 0.000 0.411 65 A N 2.140 124.581 122.820 -0.633 0.000 3.004 65 A HA 0.014 4.335 4.320 0.000 0.000 0.252 65 A C 0.121 177.438 177.584 -0.444 0.000 1.802 65 A CA 0.096 51.624 52.037 -0.847 0.000 1.424 65 A CB -0.426 18.270 19.000 -0.507 0.000 1.005 65 A HN 0.322 nan 8.150 nan 0.000 0.631 66 K N 0.576 120.709 120.400 -0.445 0.000 2.514 66 K HA 0.204 4.524 4.320 0.000 0.000 0.207 66 K C 0.731 177.166 176.600 -0.275 0.000 1.035 66 K CA 0.433 56.477 56.287 -0.405 0.000 1.113 66 K CB 0.955 32.941 32.500 -0.856 0.000 0.846 66 K HN 0.542 nan 8.250 nan 0.000 0.491 67 G N 0.229 108.900 108.800 -0.216 0.000 3.075 67 G HA2 0.329 4.289 3.960 0.000 0.000 0.253 67 G HA3 0.329 4.289 3.960 0.000 0.000 0.253 67 G C 0.136 174.986 174.900 -0.082 0.000 1.353 67 G CA -0.352 44.679 45.100 -0.116 0.000 1.051 67 G HN -0.031 nan 8.290 nan 0.000 0.553 68 K N -0.757 119.614 120.400 -0.047 0.000 2.402 68 K HA 0.198 4.518 4.320 0.000 0.000 0.203 68 K C 0.045 176.621 176.600 -0.041 0.000 1.077 68 K CA 0.151 56.408 56.287 -0.050 0.000 1.051 68 K CB 0.463 32.927 32.500 -0.061 0.000 0.907 68 K HN 0.626 nan 8.250 nan 0.000 0.554 69 N N -0.895 117.793 118.700 -0.019 0.000 3.517 69 N HA 0.023 4.763 4.740 0.000 0.000 0.329 69 N C -1.379 174.122 175.510 -0.015 0.000 1.569 69 N CA -0.600 52.434 53.050 -0.026 0.000 0.852 69 N CB 0.323 38.790 38.487 -0.032 0.000 1.955 69 N HN -0.163 nan 8.380 nan 0.000 0.555 70 D N -3.105 117.249 120.400 -0.076 0.000 2.692 70 D HA 0.320 4.960 4.640 0.000 0.000 0.290 70 D C 0.812 176.945 176.300 -0.278 0.000 1.455 70 D CA 0.117 54.072 54.000 -0.076 0.000 0.796 70 D CB -0.191 40.591 40.800 -0.029 0.000 1.131 70 D HN 1.135 nan 8.370 nan 0.000 0.467 71 G N -0.224 108.136 108.800 -0.733 0.000 2.175 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 71 G C 0.177 174.757 174.900 -0.533 0.000 0.982 71 G CA 0.278 44.455 45.100 -1.538 0.000 0.641 71 G HN 0.491 nan 8.290 nan 0.000 0.527 72 T N 0.758 115.176 114.554 -0.226 0.000 2.809 72 T HA 0.595 4.945 4.350 0.000 0.000 0.296 72 T C -0.412 174.292 174.700 0.007 0.000 1.015 72 T CA -0.419 61.664 62.100 -0.028 0.000 0.954 72 T CB 2.589 71.433 68.868 -0.040 0.000 0.950 72 T HN 0.445 nan 8.240 nan 0.000 0.450 73 V N 4.535 124.487 119.914 0.063 0.000 2.409 73 V HA 0.347 4.467 4.120 0.000 0.000 0.291 73 V C 0.404 176.519 176.094 0.035 0.000 1.020 73 V CA -0.420 61.849 62.300 -0.052 0.000 0.848 73 V CB 1.247 32.870 31.823 -0.333 0.000 0.990 73 V HN 1.046 nan 8.190 nan 0.000 0.430 74 Q N 3.768 123.562 119.800 -0.011 0.000 2.494 74 Q HA -0.262 4.078 4.340 0.000 0.000 0.272 74 Q C 1.196 177.210 176.000 0.023 0.000 1.145 74 Q CA 0.900 56.706 55.803 0.006 0.000 0.943 74 Q CB -1.428 27.325 28.738 0.025 0.000 1.338 74 Q HN 1.539 nan 8.270 nan 0.000 0.492 75 G N -0.027 108.784 108.800 0.018 0.000 2.268 75 G HA2 -0.376 3.584 3.960 0.000 0.000 0.240 75 G HA3 -0.376 3.584 3.960 0.000 0.000 0.240 75 G C 0.081 174.981 174.900 0.001 0.000 1.010 75 G CA 0.317 45.420 45.100 0.005 0.000 0.618 75 G HN 0.349 nan 8.290 nan 0.000 0.516 76 R N 1.340 121.860 120.500 0.034 0.000 2.229 76 R HA 0.586 4.926 4.340 0.000 0.000 0.328 76 R C 0.342 176.624 176.300 -0.029 0.000 1.009 76 R CA -0.443 55.625 56.100 -0.053 0.000 0.864 76 R CB 0.593 30.812 30.300 -0.135 0.000 1.085 76 R HN 0.312 nan 8.270 nan 0.000 0.453 77 K N 4.256 124.578 120.400 -0.130 0.000 2.297 77 K HA 0.074 4.394 4.320 0.000 0.000 0.286 77 K C -0.676 175.817 176.600 -0.179 0.000 1.053 77 K CA -0.154 56.093 56.287 -0.065 0.000 0.940 77 K CB 0.552 33.019 32.500 -0.054 0.000 1.019 77 K HN 0.673 nan 8.250 nan 0.000 0.475 78 Y N 3.845 124.103 120.300 -0.070 0.000 2.535 78 Y HA 0.184 4.734 4.550 0.000 0.000 0.264 78 Y C 0.016 176.056 175.900 0.233 0.000 1.087 78 Y CA -0.288 57.790 58.100 -0.037 0.000 1.285 78 Y CB 0.411 38.745 38.460 -0.209 0.000 1.200 78 Y HN 0.646 nan 8.280 nan 0.000 0.514 79 F N -3.519 116.573 119.950 0.236 0.000 3.169 79 F HA 0.745 5.272 4.527 0.000 0.000 0.325 79 F C -1.079 174.783 175.800 0.103 0.000 1.175 79 F CA -1.466 56.633 58.000 0.166 0.000 0.887 79 F CB 1.184 40.275 39.000 0.153 0.000 1.457 79 F HN -0.466 nan 8.300 nan 0.000 0.496 80 T N 1.343 116.135 114.554 0.396 0.000 2.879 80 T HA 0.663 5.013 4.350 0.000 0.000 0.290 80 T C -0.909 173.958 174.700 0.278 0.000 0.993 80 T CA -0.264 61.955 62.100 0.199 0.000 0.975 80 T CB 0.859 69.803 68.868 0.126 0.000 0.981 80 T HN 1.199 nan 8.240 nan 0.000 0.439 81 C N 1.267 120.672 119.300 0.176 0.000 3.254 81 C HA 0.711 5.171 4.460 0.000 0.000 0.374 81 C C -1.367 173.662 174.990 0.066 0.000 1.710 81 C CA -1.027 58.071 59.018 0.132 0.000 1.149 81 C CB 0.620 28.480 27.740 0.201 0.000 2.019 81 C HN 0.587 nan 8.230 nan 0.000 0.427 82 D N 1.347 121.763 120.400 0.026 0.000 2.313 82 D HA 0.460 5.100 4.640 0.000 0.000 0.247 82 D C -0.219 176.158 176.300 0.129 0.000 1.094 82 D CA 0.340 54.357 54.000 0.028 0.000 0.925 82 D CB 0.920 41.671 40.800 -0.082 0.000 1.188 82 D HN 0.687 nan 8.370 nan 0.000 0.430 83 E N -0.083 120.176 120.200 0.098 0.000 2.417 83 E HA 0.322 4.672 4.350 0.000 0.000 0.261 83 E C 0.970 177.640 176.600 0.117 0.000 1.000 83 E CA 0.724 57.171 56.400 0.078 0.000 0.919 83 E CB 0.090 29.811 29.700 0.035 0.000 0.955 83 E HN 0.597 nan 8.360 nan 0.000 0.455 84 G N 4.751 113.583 108.800 0.053 0.000 2.238 84 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 84 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 84 G C 0.847 175.649 174.900 -0.164 0.000 0.996 84 G CA 0.285 45.347 45.100 -0.063 0.000 0.632 84 G HN 0.681 nan 8.290 nan 0.000 0.503 85 H N 0.778 119.842 119.070 -0.010 0.000 2.654 85 H HA 0.309 4.865 4.556 0.000 0.000 0.264 85 H C 1.827 177.172 175.328 0.027 0.000 0.954 85 H CA 0.576 56.617 56.048 -0.011 0.000 1.199 85 H CB 0.822 30.580 29.762 -0.005 0.000 1.446 85 H HN 0.464 nan 8.280 nan 0.000 0.516 86 G N 1.286 110.196 108.800 0.182 0.000 2.415 86 G HA2 0.473 4.433 3.960 0.000 0.000 0.269 86 G HA3 0.473 4.433 3.960 0.000 0.000 0.269 86 G C -0.587 174.378 174.900 0.108 0.000 1.209 86 G CA -0.199 45.053 45.100 0.254 0.000 0.835 86 G HN 0.166 nan 8.290 nan 0.000 0.534 87 I N 0.628 121.240 120.570 0.070 0.000 2.841 87 I HA 0.423 4.593 4.170 0.000 0.000 0.298 87 I C -1.462 174.598 176.117 -0.096 0.000 1.304 87 I CA -0.918 60.383 61.300 0.002 0.000 1.019 87 I CB 2.358 40.358 38.000 -0.000 0.000 1.282 87 I HN 0.370 nan 8.210 nan 0.000 0.432 88 F N 6.248 126.199 119.950 0.002 0.000 2.444 88 F HA 0.623 5.150 4.527 0.000 0.000 0.342 88 F C -0.005 175.872 175.800 0.130 0.000 1.121 88 F CA -0.500 57.532 58.000 0.053 0.000 0.997 88 F CB 1.871 40.748 39.000 -0.205 0.000 1.130 88 F HN 0.119 nan 8.300 nan 0.000 0.454 89 V N 0.761 120.944 119.914 0.449 0.000 3.078 89 V HA 0.689 4.809 4.120 0.000 0.000 0.311 89 V C -0.368 176.005 176.094 0.465 0.000 1.138 89 V CA -1.367 61.184 62.300 0.417 0.000 1.007 89 V CB 1.675 33.630 31.823 0.219 0.000 1.045 89 V HN 0.519 nan 8.190 nan 0.000 0.432 90 R N 2.078 122.766 120.500 0.313 0.000 2.738 90 R HA 0.191 4.531 4.340 0.000 0.000 0.268 90 R C 1.624 177.973 176.300 0.081 0.000 1.062 90 R CA 0.300 56.441 56.100 0.067 0.000 1.158 90 R CB 0.348 30.617 30.300 -0.053 0.000 1.046 90 R HN 1.049 nan 8.270 nan 0.000 0.493 91 Q N 0.387 120.206 119.800 0.031 0.000 2.364 91 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 91 Q C 0.941 176.959 176.000 0.030 0.000 0.970 91 Q CA 1.788 57.614 55.803 0.039 0.000 0.888 91 Q CB 0.027 28.777 28.738 0.020 0.000 0.951 91 Q HN 0.611 nan 8.270 nan 0.000 0.469 92 S N 0.098 115.809 115.700 0.019 0.000 2.453 92 S HA -0.074 4.396 4.470 0.000 0.000 0.231 92 S C 1.800 176.421 174.600 0.034 0.000 1.005 92 S CA 0.451 58.662 58.200 0.018 0.000 0.949 92 S CB 0.061 63.265 63.200 0.007 0.000 0.774 92 S HN 0.335 nan 8.310 nan 0.000 0.510 93 Q N 1.091 120.922 119.800 0.052 0.000 2.311 93 Q HA 0.284 4.624 4.340 0.000 0.000 0.203 93 Q C 1.183 177.219 176.000 0.059 0.000 0.954 93 Q CA 0.621 56.461 55.803 0.062 0.000 0.885 93 Q CB -0.258 28.534 28.738 0.090 0.000 0.963 93 Q HN 0.842 nan 8.270 nan 0.000 0.471 94 I N -1.339 119.266 120.570 0.059 0.000 3.067 94 I HA 0.482 4.652 4.170 0.000 0.000 0.312 94 I C -0.435 175.712 176.117 0.051 0.000 1.073 94 I CA -1.366 59.969 61.300 0.058 0.000 1.016 94 I CB 1.890 39.927 38.000 0.062 0.000 1.227 94 I HN -0.169 nan 8.210 nan 0.000 0.456 95 Q N 1.450 121.285 119.800 0.059 0.000 2.456 95 Q HA 0.569 4.909 4.340 0.000 0.000 0.284 95 Q C -1.605 174.444 176.000 0.081 0.000 1.061 95 Q CA -1.013 54.824 55.803 0.056 0.000 0.799 95 Q CB 2.461 31.225 28.738 0.044 0.000 1.445 95 Q HN 0.538 nan 8.270 nan 0.000 0.411 96 V N 3.662 123.619 119.914 0.072 0.000 2.493 96 V HA 0.103 4.223 4.120 0.000 0.000 0.292 96 V C -0.117 176.057 176.094 0.133 0.000 1.016 96 V CA 0.054 62.417 62.300 0.105 0.000 1.097 96 V CB -0.532 31.329 31.823 0.063 0.000 0.947 96 V HN 0.684 nan 8.190 nan 0.000 0.479 97 F N 0.000 119.951 119.950 0.002 0.000 2.286 97 F HA 0.000 4.527 4.527 0.000 0.000 0.279 97 F CA 0.000 58.002 58.000 0.003 0.000 1.383 97 F CB 0.000 39.003 39.000 0.006 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574