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 2oai_1_A DATA FIRST_RESID 5 DATA SEQUENCE EDALXVTRED GSFLIDGTLP IEELREVLGA XXXXXXXNNY HTLAGXCISY DATA SEQUENCE FGRIPHVGEY FDWAGWRIEI VDLDGARIDX LLLQRLN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.599 176.600 -0.002 0.000 1.382 5 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 6 D N 0.856 121.255 120.400 -0.002 0.000 2.493 6 D HA 0.298 4.940 4.640 0.003 0.000 0.240 6 D C -0.022 176.275 176.300 -0.005 0.000 1.142 6 D CA 0.853 54.852 54.000 -0.002 0.000 0.872 6 D CB 0.775 41.574 40.800 -0.002 0.000 1.173 6 D HN 0.656 nan 8.370 nan 0.000 0.467 7 A N 2.775 125.592 122.820 -0.005 0.000 2.565 7 A HA 0.092 4.413 4.320 0.003 0.000 0.237 7 A C 0.224 177.799 177.584 -0.015 0.000 1.053 7 A CA -0.141 51.890 52.037 -0.010 0.000 0.755 7 A CB 0.081 19.078 19.000 -0.006 0.000 0.980 7 A HN 0.442 nan 8.150 nan 0.000 0.506 11 T N 3.717 118.393 114.554 0.204 0.000 2.767 11 T HA 0.611 4.963 4.350 0.003 0.000 0.288 11 T C 0.136 174.915 174.700 0.132 0.000 0.963 11 T CA -0.483 61.783 62.100 0.277 0.000 1.019 11 T CB 0.961 69.988 68.868 0.264 0.000 0.923 11 T HN 0.828 nan 8.240 nan 0.000 0.468 12 R N 1.419 121.972 120.500 0.088 0.000 2.583 12 R HA 0.199 4.541 4.340 0.003 0.000 0.268 12 R C 1.686 177.994 176.300 0.013 0.000 1.101 12 R CA -0.637 55.485 56.100 0.037 0.000 1.180 12 R CB 0.623 30.933 30.300 0.017 0.000 1.128 12 R HN 0.780 nan 8.270 nan 0.000 0.568 13 E N 1.013 121.217 120.200 0.006 0.000 2.130 13 E HA -0.246 4.105 4.350 0.003 0.000 0.196 13 E C 0.684 177.274 176.600 -0.018 0.000 0.998 13 E CA 1.948 58.347 56.400 -0.001 0.000 0.806 13 E CB 0.080 29.779 29.700 -0.002 0.000 0.738 13 E HN 0.613 nan 8.360 nan 0.000 0.459 14 D N -1.717 118.663 120.400 -0.033 0.000 2.340 14 D HA 0.047 4.688 4.640 0.003 0.000 0.220 14 D C 1.240 177.490 176.300 -0.083 0.000 1.039 14 D CA 0.817 54.785 54.000 -0.052 0.000 0.866 14 D CB 0.400 41.166 40.800 -0.056 0.000 0.913 14 D HN 0.339 nan 8.370 nan 0.000 0.523 15 G N 0.128 108.873 108.800 -0.091 0.000 2.194 15 G HA2 -0.286 3.676 3.960 0.003 0.000 0.236 15 G HA3 -0.286 3.676 3.960 0.003 0.000 0.236 15 G C 0.489 175.174 174.900 -0.357 0.000 0.987 15 G CA 0.328 45.333 45.100 -0.159 0.000 0.635 15 G HN 0.791 nan 8.290 nan 0.000 0.520 16 S N -0.071 115.477 115.700 -0.253 0.000 2.596 16 S HA 0.717 5.188 4.470 0.003 0.000 0.260 16 S C -0.221 174.238 174.600 -0.234 0.000 1.336 16 S CA -0.143 57.895 58.200 -0.269 0.000 0.993 16 S CB 1.020 64.166 63.200 -0.089 0.000 0.923 16 S HN 0.555 nan 8.310 nan 0.000 0.567 17 F N -0.223 119.787 119.950 0.100 0.000 2.520 17 F HA 0.554 5.083 4.527 0.002 0.000 0.322 17 F C -0.183 175.631 175.800 0.023 0.000 1.103 17 F CA -1.305 56.721 58.000 0.044 0.000 0.926 17 F CB 1.412 40.415 39.000 0.004 0.000 1.154 17 F HN 0.418 nan 8.300 nan 0.000 0.453 18 L N 4.742 126.095 121.223 0.216 0.000 2.287 18 L HA 0.594 4.936 4.340 0.003 0.000 0.287 18 L C -0.662 176.251 176.870 0.072 0.000 1.022 18 L CA -0.265 54.642 54.840 0.112 0.000 0.814 18 L CB 1.167 43.272 42.059 0.076 0.000 1.217 18 L HN 0.479 nan 8.230 nan 0.000 0.420 19 I N 2.158 122.752 120.570 0.040 0.000 2.582 19 I HA 0.243 4.415 4.170 0.003 0.000 0.292 19 I C -0.340 175.770 176.117 -0.012 0.000 1.066 19 I CA -0.717 60.580 61.300 -0.006 0.000 1.053 19 I CB 2.356 40.337 38.000 -0.031 0.000 1.241 19 I HN 0.541 nan 8.210 nan 0.000 0.421 20 D N 4.043 124.429 120.400 -0.023 0.000 2.424 20 D HA 0.023 4.665 4.640 0.003 0.000 0.244 20 D C 1.222 177.503 176.300 -0.031 0.000 1.134 20 D CA 0.330 54.317 54.000 -0.021 0.000 0.881 20 D CB 1.996 42.782 40.800 -0.023 0.000 1.191 20 D HN 0.820 nan 8.370 nan 0.000 0.445 21 G N 2.104 110.888 108.800 -0.026 0.000 2.479 21 G HA2 -0.265 3.697 3.960 0.003 0.000 0.220 21 G HA3 -0.265 3.697 3.960 0.003 0.000 0.220 21 G C 1.399 176.265 174.900 -0.057 0.000 1.115 21 G CA 1.390 46.467 45.100 -0.037 0.000 0.757 21 G HN 0.637 nan 8.290 nan 0.000 0.560 22 T N -1.465 113.061 114.554 -0.047 0.000 3.148 22 T HA 0.263 4.615 4.350 0.003 0.000 0.253 22 T C 0.969 175.637 174.700 -0.054 0.000 1.134 22 T CA -0.412 61.656 62.100 -0.053 0.000 1.051 22 T CB -0.053 68.799 68.868 -0.026 0.000 0.959 22 T HN 0.050 nan 8.240 nan 0.000 0.525 23 L N 3.428 124.618 121.223 -0.056 0.000 2.513 23 L HA 0.323 4.665 4.340 0.003 0.000 0.272 23 L C -2.456 174.386 176.870 -0.047 0.000 1.187 23 L CA -1.865 52.944 54.840 -0.050 0.000 0.895 23 L CB 0.232 42.251 42.059 -0.066 0.000 1.147 23 L HN -0.029 nan 8.230 nan 0.000 0.483 24 P HA 0.031 nan 4.420 nan 0.000 0.269 24 P C 0.883 178.197 177.300 0.024 0.000 1.209 24 P CA -0.282 62.832 63.100 0.024 0.000 0.776 24 P CB 0.529 32.273 31.700 0.072 0.000 0.876 25 I N 1.770 122.373 120.570 0.055 0.000 2.335 25 I HA -0.196 3.976 4.170 0.003 0.000 0.251 25 I C 1.835 178.019 176.117 0.113 0.000 1.129 25 I CA 1.682 63.032 61.300 0.084 0.000 1.402 25 I CB -1.116 36.981 38.000 0.161 0.000 1.069 25 I HN 0.526 nan 8.210 nan 0.000 0.424 26 E N 0.425 120.681 120.200 0.094 0.000 2.085 26 E HA -0.281 4.071 4.350 0.003 0.000 0.194 26 E C 2.049 178.680 176.600 0.053 0.000 0.994 26 E CA 1.467 57.913 56.400 0.077 0.000 0.801 26 E CB -0.108 29.627 29.700 0.058 0.000 0.743 26 E HN 0.540 nan 8.360 nan 0.000 0.453 27 E N 0.712 120.931 120.200 0.030 0.000 2.107 27 E HA -0.177 4.174 4.350 0.003 0.000 0.191 27 E C 2.133 178.719 176.600 -0.023 0.000 0.982 27 E CA 0.384 56.782 56.400 -0.003 0.000 0.809 27 E CB 0.027 29.717 29.700 -0.017 0.000 0.756 27 E HN 0.077 nan 8.360 nan 0.000 0.459 28 L N 1.352 122.572 121.223 -0.006 0.000 2.042 28 L HA -0.158 4.183 4.340 0.003 0.000 0.210 28 L C 2.233 179.122 176.870 0.032 0.000 1.076 28 L CA 1.743 56.574 54.840 -0.015 0.000 0.749 28 L CB -0.313 41.752 42.059 0.011 0.000 0.893 28 L HN 0.039 nan 8.230 nan 0.000 0.432 29 R N -0.465 120.104 120.500 0.116 0.000 2.091 29 R HA -0.172 4.170 4.340 0.003 0.000 0.238 29 R C 2.124 178.436 176.300 0.019 0.000 1.136 29 R CA 1.843 58.006 56.100 0.105 0.000 0.959 29 R CB -0.378 30.000 30.300 0.130 0.000 0.856 29 R HN 0.574 nan 8.270 nan 0.000 0.437 30 E N 0.064 120.268 120.200 0.007 0.000 2.047 30 E HA -0.142 4.209 4.350 0.003 0.000 0.191 30 E C 2.134 178.713 176.600 -0.035 0.000 0.987 30 E CA 1.279 57.674 56.400 -0.008 0.000 0.799 30 E CB -0.074 29.620 29.700 -0.011 0.000 0.752 30 E HN 0.065 nan 8.360 nan 0.000 0.449 31 V N 1.840 121.702 119.914 -0.087 0.000 2.231 31 V HA -0.278 3.844 4.120 0.003 0.000 0.248 31 V C 2.295 178.324 176.094 -0.108 0.000 1.054 31 V CA 1.725 63.931 62.300 -0.158 0.000 1.015 31 V CB -0.466 31.172 31.823 -0.307 0.000 0.638 31 V HN 0.286 nan 8.190 nan 0.000 0.444 32 L N 0.202 121.325 121.223 -0.167 0.000 2.478 32 L HA 0.190 4.531 4.340 0.003 0.000 0.223 32 L C 1.685 178.619 176.870 0.106 0.000 1.140 32 L CA 0.795 55.514 54.840 -0.202 0.000 0.842 32 L CB -0.947 40.722 42.059 -0.649 0.000 0.953 32 L HN 0.618 nan 8.230 nan 0.000 0.452 33 G N 0.795 109.630 108.800 0.059 0.000 2.273 33 G HA2 -0.222 3.740 3.960 0.003 0.000 0.280 33 G HA3 -0.222 3.740 3.960 0.003 0.000 0.280 33 G C 0.243 175.181 174.900 0.063 0.000 1.047 33 G CA 0.327 45.474 45.100 0.079 0.000 0.869 33 G HN 0.550 nan 8.290 nan 0.000 0.502 43 N N -0.058 118.546 118.700 -0.159 0.000 2.235 43 N HA 0.096 4.838 4.740 0.003 0.000 0.209 43 N C -0.792 174.793 175.510 0.125 0.000 1.122 43 N CA 0.201 53.257 53.050 0.010 0.000 0.845 43 N CB 0.309 38.837 38.487 0.069 0.000 1.004 43 N HN 0.570 nan 8.380 nan 0.000 0.499 44 Y N -2.160 118.166 120.300 0.043 0.000 2.581 44 Y HA 0.483 5.035 4.550 0.002 0.000 0.337 44 Y C 0.179 176.128 175.900 0.082 0.000 1.108 44 Y CA -1.264 56.857 58.100 0.035 0.000 1.033 44 Y CB 0.541 38.974 38.460 -0.045 0.000 1.318 44 Y HN 0.044 nan 8.280 nan 0.000 0.459 45 H N 0.053 119.228 119.070 0.175 0.000 3.398 45 H HA 0.327 4.885 4.556 0.003 0.000 0.260 45 H C -0.684 174.713 175.328 0.116 0.000 1.189 45 H CA 0.431 56.539 56.048 0.100 0.000 1.145 45 H CB 0.487 30.267 29.762 0.031 0.000 1.599 45 H HN 0.765 nan 8.280 nan 0.000 0.615 46 T N -1.797 112.604 114.554 -0.254 0.000 2.916 46 T HA 0.332 4.684 4.350 0.003 0.000 0.292 46 T C 0.983 175.592 174.700 -0.151 0.000 1.064 46 T CA -0.728 61.240 62.100 -0.221 0.000 1.011 46 T CB 2.325 71.001 68.868 -0.320 0.000 1.152 46 T HN 0.024 nan 8.240 nan 0.000 0.510 47 L N 1.807 122.942 121.223 -0.147 0.000 2.012 47 L HA 0.097 4.439 4.340 0.003 0.000 0.210 47 L C 2.760 179.540 176.870 -0.149 0.000 1.073 47 L CA 2.731 57.468 54.840 -0.172 0.000 0.748 47 L CB -1.492 40.491 42.059 -0.126 0.000 0.891 47 L HN 0.953 nan 8.230 nan 0.000 0.431 48 A N -0.462 122.294 122.820 -0.107 0.000 1.902 48 A HA 0.082 4.403 4.320 0.003 0.000 0.217 48 A C 1.681 179.208 177.584 -0.094 0.000 1.181 48 A CA 1.075 53.072 52.037 -0.066 0.000 0.623 48 A CB -1.692 17.278 19.000 -0.049 0.000 0.818 48 A HN 0.535 nan 8.150 nan 0.000 0.443 52 I N 1.777 122.356 120.570 0.016 0.000 2.286 52 I HA -0.143 4.028 4.170 0.003 0.000 0.248 52 I C 2.566 178.679 176.117 -0.007 0.000 1.115 52 I CA 2.054 63.385 61.300 0.052 0.000 1.392 52 I CB -1.191 36.823 38.000 0.023 0.000 1.065 52 I HN 0.482 nan 8.210 nan 0.000 0.418 53 S N 0.112 115.757 115.700 -0.092 0.000 2.368 53 S HA -0.257 4.215 4.470 0.003 0.000 0.225 53 S C 2.216 176.719 174.600 -0.163 0.000 1.030 53 S CA 1.367 59.518 58.200 -0.082 0.000 0.999 53 S CB -0.450 62.729 63.200 -0.035 0.000 0.844 53 S HN 0.467 nan 8.310 nan 0.000 0.459 54 Y N 0.687 120.708 120.300 -0.464 0.000 2.133 54 Y HA -0.037 4.514 4.550 0.002 0.000 0.287 54 Y C 1.672 177.238 175.900 -0.557 0.000 1.134 54 Y CA 1.946 59.635 58.100 -0.685 0.000 1.133 54 Y CB -0.545 37.082 38.460 -1.389 0.000 0.987 54 Y HN 0.341 nan 8.280 nan 0.000 0.502 55 F N 0.059 119.898 119.950 -0.184 0.000 2.367 55 F HA 0.176 4.705 4.527 0.004 0.000 0.298 55 F C 2.166 177.871 175.800 -0.157 0.000 1.094 55 F CA 1.128 59.031 58.000 -0.162 0.000 1.409 55 F CB -0.745 38.256 39.000 0.002 0.000 1.064 55 F HN 0.169 nan 8.300 nan 0.000 0.528 56 G N 1.232 110.048 108.800 0.027 0.000 2.198 56 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 56 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 56 G C 0.191 175.114 174.900 0.038 0.000 1.025 56 G CA 0.502 45.604 45.100 0.002 0.000 0.769 56 G HN 0.623 nan 8.290 nan 0.000 0.507 57 R N -2.117 118.431 120.500 0.081 0.000 2.780 57 R HA 0.551 4.893 4.340 0.003 0.000 0.280 57 R C -0.784 175.548 176.300 0.053 0.000 1.016 57 R CA -1.360 54.772 56.100 0.053 0.000 0.854 57 R CB 0.525 30.852 30.300 0.044 0.000 1.293 57 R HN 0.186 nan 8.270 nan 0.000 0.483 58 I N 3.057 123.630 120.570 0.006 0.000 2.421 58 I HA 0.220 4.392 4.170 0.003 0.000 0.291 58 I C -1.653 174.413 176.117 -0.086 0.000 1.089 58 I CA -1.784 59.500 61.300 -0.027 0.000 1.354 58 I CB 0.601 38.574 38.000 -0.045 0.000 1.413 58 I HN 0.388 nan 8.210 nan 0.000 0.513 59 P HA 0.127 nan 4.420 nan 0.000 0.272 59 P C -0.738 176.464 177.300 -0.164 0.000 1.230 59 P CA -0.178 62.703 63.100 -0.365 0.000 0.788 59 P CB 0.570 31.762 31.700 -0.846 0.000 0.949 60 H N -0.893 118.026 119.070 -0.251 0.000 2.551 60 H HA 0.186 4.744 4.556 0.003 0.000 0.358 60 H C 0.145 175.408 175.328 -0.110 0.000 1.151 60 H CA -0.381 55.585 56.048 -0.136 0.000 1.374 60 H CB 0.184 29.887 29.762 -0.099 0.000 1.473 60 H HN 0.023 nan 8.280 nan 0.000 0.574 61 V N 2.111 122.054 119.914 0.048 0.000 2.694 61 V HA 0.146 4.267 4.120 0.003 0.000 0.306 61 V C 1.493 177.633 176.094 0.076 0.000 1.054 61 V CA 1.853 64.180 62.300 0.045 0.000 1.161 61 V CB 0.413 32.253 31.823 0.030 0.000 0.916 61 V HN 1.145 nan 8.190 nan 0.000 0.490 62 G N 3.266 112.117 108.800 0.085 0.000 2.234 62 G HA2 -0.187 3.774 3.960 0.003 0.000 0.235 62 G HA3 -0.187 3.774 3.960 0.003 0.000 0.235 62 G C 0.104 175.114 174.900 0.182 0.000 0.997 62 G CA 0.120 45.292 45.100 0.119 0.000 0.623 62 G HN 0.662 nan 8.290 nan 0.000 0.514 63 E N -0.071 120.194 120.200 0.108 0.000 2.390 63 E HA 0.553 4.905 4.350 0.003 0.000 0.261 63 E C -0.018 176.775 176.600 0.323 0.000 1.076 63 E CA 0.188 56.645 56.400 0.094 0.000 0.905 63 E CB 0.549 30.139 29.700 -0.184 0.000 0.984 63 E HN 0.725 nan 8.360 nan 0.000 0.427 64 Y N -0.612 119.908 120.300 0.368 0.000 2.638 64 Y HA 0.642 5.194 4.550 0.002 0.000 0.335 64 Y C -1.238 174.892 175.900 0.383 0.000 1.155 64 Y CA -1.584 56.704 58.100 0.313 0.000 1.046 64 Y CB 0.918 39.439 38.460 0.101 0.000 1.303 64 Y HN 0.467 nan 8.280 nan 0.000 0.460 65 F N -1.022 119.029 119.950 0.169 0.000 2.685 65 F HA 0.765 5.293 4.527 0.002 0.000 0.315 65 F C -1.837 173.981 175.800 0.029 0.000 1.126 65 F CA -1.239 56.670 58.000 -0.151 0.000 0.950 65 F CB 1.510 39.862 39.000 -1.081 0.000 1.360 65 F HN 0.390 nan 8.300 nan 0.000 0.469 66 D N 0.739 121.223 120.400 0.139 0.000 2.192 66 D HA 0.341 4.983 4.640 0.003 0.000 0.246 66 D C -1.901 174.585 176.300 0.311 0.000 1.042 66 D CA 0.326 54.411 54.000 0.142 0.000 0.847 66 D CB 2.058 42.948 40.800 0.150 0.000 1.186 66 D HN 0.801 nan 8.370 nan 0.000 0.461 67 W N 1.427 122.772 121.300 0.074 0.000 3.326 67 W HA 0.428 5.090 4.660 0.003 0.000 0.333 67 W C -0.461 176.167 176.519 0.181 0.000 1.108 67 W CA -0.727 56.707 57.345 0.149 0.000 1.245 67 W CB 0.784 30.361 29.460 0.195 0.000 1.331 67 W HN 0.620 nan 8.180 nan 0.000 0.464 68 A N 4.516 127.117 122.820 -0.365 0.000 2.745 68 A HA 0.204 4.526 4.320 0.003 0.000 0.296 68 A C 1.622 179.187 177.584 -0.030 0.000 1.500 68 A CA 2.213 54.005 52.037 -0.408 0.000 0.766 68 A CB -1.849 16.552 19.000 -0.999 0.000 1.030 68 A HN 2.725 nan 8.150 nan 0.000 0.489 69 G N -4.216 104.581 108.800 -0.004 0.000 2.148 69 G HA2 -0.289 3.673 3.960 0.003 0.000 0.254 69 G HA3 -0.289 3.673 3.960 0.003 0.000 0.254 69 G C -0.123 174.666 174.900 -0.185 0.000 0.981 69 G CA 0.798 45.853 45.100 -0.075 0.000 0.670 69 G HN 1.592 nan 8.290 nan 0.000 0.528 70 W N -0.802 120.477 121.300 -0.035 0.000 2.864 70 W HA 0.751 5.412 4.660 0.002 0.000 0.343 70 W C 0.399 176.904 176.519 -0.024 0.000 1.109 70 W CA -1.266 56.075 57.345 -0.008 0.000 1.192 70 W CB 1.173 30.668 29.460 0.058 0.000 1.426 70 W HN 0.190 nan 8.180 nan 0.000 0.529 71 R N 2.209 122.805 120.500 0.160 0.000 2.294 71 R HA 0.635 4.977 4.340 0.003 0.000 0.319 71 R C -1.275 175.023 176.300 -0.004 0.000 0.984 71 R CA -0.501 55.615 56.100 0.027 0.000 0.861 71 R CB 0.488 30.751 30.300 -0.062 0.000 1.104 71 R HN 0.461 nan 8.270 nan 0.000 0.451 72 I N 3.189 123.621 120.570 -0.229 0.000 2.354 72 I HA 0.277 4.448 4.170 0.003 0.000 0.292 72 I C -0.234 175.802 176.117 -0.136 0.000 0.989 72 I CA -0.088 61.033 61.300 -0.299 0.000 1.188 72 I CB 1.705 39.228 38.000 -0.794 0.000 1.342 72 I HN 0.615 nan 8.210 nan 0.000 0.457 73 E N 6.494 126.699 120.200 0.007 0.000 2.234 73 E HA 0.441 4.793 4.350 0.003 0.000 0.266 73 E C -1.155 175.508 176.600 0.106 0.000 0.877 73 E CA -0.790 55.682 56.400 0.121 0.000 0.758 73 E CB 1.392 31.142 29.700 0.084 0.000 1.170 73 E HN 0.317 nan 8.360 nan 0.000 0.415 74 I N 5.746 126.399 120.570 0.139 0.000 2.517 74 I HA -0.013 4.159 4.170 0.003 0.000 0.285 74 I C 1.209 177.364 176.117 0.064 0.000 1.106 74 I CA 0.257 61.611 61.300 0.091 0.000 1.402 74 I CB 0.687 38.724 38.000 0.062 0.000 1.399 74 I HN 0.569 nan 8.210 nan 0.000 0.535 75 V N 1.609 121.550 119.914 0.045 0.000 3.612 75 V HA 0.404 4.526 4.120 0.003 0.000 0.268 75 V C 0.118 176.226 176.094 0.023 0.000 1.365 75 V CA 0.145 62.466 62.300 0.035 0.000 1.044 75 V CB 0.613 32.456 31.823 0.033 0.000 0.820 75 V HN 0.700 nan 8.190 nan 0.000 0.444 76 D N -0.197 120.213 120.400 0.017 0.000 2.977 76 D HA 0.577 5.219 4.640 0.003 0.000 0.220 76 D C -1.155 175.144 176.300 -0.002 0.000 1.267 76 D CA -0.283 53.721 54.000 0.006 0.000 0.884 76 D CB 1.964 42.768 40.800 0.006 0.000 1.667 76 D HN 0.239 nan 8.370 nan 0.000 0.536 77 L N 2.198 123.413 121.223 -0.013 0.000 2.331 77 L HA 0.578 4.919 4.340 0.003 0.000 0.275 77 L C -0.611 176.247 176.870 -0.020 0.000 1.022 77 L CA -0.935 53.892 54.840 -0.022 0.000 0.812 77 L CB 1.782 43.815 42.059 -0.043 0.000 1.257 77 L HN 0.362 nan 8.230 nan 0.000 0.435 78 D N 2.388 122.776 120.400 -0.019 0.000 2.446 78 D HA 0.410 5.051 4.640 0.003 0.000 0.251 78 D C 0.653 176.940 176.300 -0.022 0.000 1.137 78 D CA 0.341 54.330 54.000 -0.018 0.000 0.890 78 D CB 1.624 42.416 40.800 -0.012 0.000 1.071 78 D HN 0.781 nan 8.370 nan 0.000 0.528 79 G N 2.629 111.413 108.800 -0.028 0.000 2.596 79 G HA2 -0.374 3.587 3.960 0.003 0.000 0.304 79 G HA3 -0.374 3.587 3.960 0.003 0.000 0.304 79 G C 1.083 175.961 174.900 -0.037 0.000 1.189 79 G CA 0.593 45.675 45.100 -0.031 0.000 0.986 79 G HN 0.629 nan 8.290 nan 0.000 0.548 80 A N 0.232 123.035 122.820 -0.030 0.000 2.169 80 A HA 0.387 4.709 4.320 0.003 0.000 0.212 80 A C 1.617 179.187 177.584 -0.023 0.000 1.153 80 A CA 1.562 53.582 52.037 -0.029 0.000 0.756 80 A CB -0.111 18.877 19.000 -0.021 0.000 0.813 80 A HN 0.683 nan 8.150 nan 0.000 0.471 81 R N 0.742 121.230 120.500 -0.019 0.000 2.316 81 R HA 0.341 4.683 4.340 0.003 0.000 0.314 81 R C -0.959 175.332 176.300 -0.014 0.000 1.069 81 R CA -0.279 55.812 56.100 -0.014 0.000 0.959 81 R CB 0.104 30.397 30.300 -0.012 0.000 0.987 81 R HN 0.355 nan 8.270 nan 0.000 0.446 82 I N 4.696 125.261 120.570 -0.009 0.000 2.372 82 I HA -0.018 4.154 4.170 0.003 0.000 0.298 82 I C 0.469 176.584 176.117 -0.004 0.000 1.137 82 I CA 0.108 61.407 61.300 -0.001 0.000 1.314 82 I CB 0.321 38.330 38.000 0.015 0.000 1.444 82 I HN 0.619 nan 8.210 nan 0.000 0.541 86 L N 2.722 123.972 121.223 0.046 0.000 2.296 86 L HA 0.652 4.994 4.340 0.003 0.000 0.286 86 L C -1.267 175.647 176.870 0.074 0.000 1.023 86 L CA -0.115 54.761 54.840 0.061 0.000 0.812 86 L CB 1.254 43.338 42.059 0.040 0.000 1.223 86 L HN 0.413 nan 8.230 nan 0.000 0.421 87 L N 5.460 126.767 121.223 0.139 0.000 2.305 87 L HA 0.541 4.882 4.340 0.003 0.000 0.284 87 L C -0.667 176.397 176.870 0.324 0.000 1.013 87 L CA -0.286 54.693 54.840 0.232 0.000 0.819 87 L CB 1.622 43.813 42.059 0.220 0.000 1.227 87 L HN 0.751 nan 8.230 nan 0.000 0.417 88 Q N 2.762 122.754 119.800 0.320 0.000 2.323 88 Q HA 0.434 4.776 4.340 0.003 0.000 0.271 88 Q C -0.697 175.256 176.000 -0.079 0.000 1.048 88 Q CA -0.818 55.050 55.803 0.108 0.000 0.792 88 Q CB 3.292 32.007 28.738 -0.039 0.000 1.280 88 Q HN 0.410 nan 8.270 nan 0.000 0.441 89 R N 1.967 122.122 120.500 -0.575 0.000 2.442 89 R HA 0.210 4.551 4.340 0.003 0.000 0.291 89 R C -0.615 175.354 176.300 -0.553 0.000 1.069 89 R CA -0.124 55.303 56.100 -1.122 0.000 1.022 89 R CB 0.406 29.939 30.300 -1.279 0.000 0.976 89 R HN 0.555 nan 8.270 nan 0.000 0.443 90 L N 5.086 126.025 121.223 -0.472 0.000 2.462 90 L HA 0.030 4.372 4.340 0.003 0.000 0.272 90 L C 0.510 177.237 176.870 -0.238 0.000 1.166 90 L CA -0.212 54.471 54.840 -0.263 0.000 0.880 90 L CB 0.338 42.291 42.059 -0.177 0.000 1.142 90 L HN 0.805 nan 8.230 nan 0.000 0.473 91 N N 0.000 118.594 118.700 -0.176 0.000 1.763 91 N HA 0.000 4.742 4.740 0.003 0.000 0.220 91 N CA 0.000 52.957 53.050 -0.154 0.000 0.885 91 N CB 0.000 38.421 38.487 -0.110 0.000 1.341 91 N HN 0.000 nan 8.380 nan 0.000 0.667