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 3mlf_1_D DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAXK TLKELRTDYG LTQKELGDLF KVSSRTIQNX EKDSTNIKDS DATA SEQUENCE LLSKYXSAFN VKYDDIFLGN EYENFVFTND KKKSIILAFK EKQ 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.523 175.510 0.022 0.000 1.280 -7 N CA 0.000 53.086 53.050 0.060 0.000 0.885 -7 N CB 0.000 38.509 38.487 0.037 0.000 1.341 -6 L N 0.508 121.705 121.223 -0.044 0.000 2.537 -6 L HA 0.382 4.722 4.340 0.000 0.000 0.224 -6 L C -0.784 175.822 176.870 -0.441 0.000 1.065 -6 L CA 0.247 54.910 54.840 -0.296 0.000 0.860 -6 L CB 0.453 42.210 42.059 -0.504 0.000 1.086 -6 L HN 0.039 nan 8.230 nan 0.000 0.482 -5 Y N -1.739 118.687 120.300 0.210 0.000 2.446 -5 Y HA 0.314 4.864 4.550 0.000 0.000 0.345 -5 Y C -0.618 175.465 175.900 0.305 0.000 0.984 -5 Y CA -1.232 57.048 58.100 0.299 0.000 1.058 -5 Y CB 1.264 39.848 38.460 0.208 0.000 1.220 -5 Y HN -0.177 nan 8.280 nan 0.000 0.455 -4 F N 3.277 123.451 119.950 0.372 0.000 2.411 -4 F HA 0.361 4.888 4.527 0.000 0.000 0.355 -4 F C -0.104 175.812 175.800 0.193 0.000 1.117 -4 F CA -0.575 57.549 58.000 0.206 0.000 1.139 -4 F CB 0.682 39.752 39.000 0.116 0.000 1.120 -4 F HN 0.470 nan 8.300 nan 0.000 0.493 -3 Q N 4.689 124.180 119.800 -0.515 0.000 2.314 -3 Q HA 0.275 4.615 4.340 0.000 0.000 0.257 -3 Q C -0.085 175.477 176.000 -0.730 0.000 0.975 -3 Q CA -0.406 55.144 55.803 -0.421 0.000 0.933 -3 Q CB 1.162 29.765 28.738 -0.225 0.000 1.195 -3 Q HN 0.750 nan 8.270 nan 0.000 0.426 -2 S N 1.732 117.241 115.700 -0.319 0.000 2.607 -2 S HA 0.240 4.710 4.470 0.000 0.000 0.272 -2 S C 0.375 174.930 174.600 -0.075 0.000 1.166 -2 S CA -0.672 57.446 58.200 -0.136 0.000 1.021 -2 S CB 0.412 63.661 63.200 0.082 0.000 1.113 -2 S HN 0.691 nan 8.310 nan 0.000 0.531 -1 N N -0.255 118.447 118.700 0.003 0.000 2.160 -1 N HA 0.562 5.303 4.740 0.000 0.000 0.226 -1 N C -0.454 175.075 175.510 0.032 0.000 1.256 -1 N CA -0.002 53.052 53.050 0.006 0.000 0.890 -1 N CB 0.962 39.458 38.487 0.015 0.000 1.116 -1 N HN 0.565 nan 8.380 nan 0.000 0.517 3 T N -1.638 112.991 114.554 0.125 0.000 2.824 3 T HA 0.415 4.765 4.350 0.000 0.000 0.277 3 T C 1.757 176.432 174.700 -0.041 0.000 0.975 3 T CA -0.756 61.373 62.100 0.049 0.000 0.966 3 T CB 0.572 69.490 68.868 0.083 0.000 1.054 3 T HN 0.475 nan 8.240 nan 0.000 0.533 4 L N 0.253 121.408 121.223 -0.114 0.000 2.046 4 L HA -0.037 4.303 4.340 0.000 0.000 0.208 4 L C 3.010 179.853 176.870 -0.046 0.000 1.077 4 L CA 1.683 56.379 54.840 -0.239 0.000 0.747 4 L CB -0.585 41.248 42.059 -0.377 0.000 0.896 4 L HN 0.837 nan 8.230 nan 0.000 0.432 5 K N 0.635 121.041 120.400 0.010 0.000 2.026 5 K HA -0.215 4.105 4.320 0.000 0.000 0.208 5 K C 1.904 178.517 176.600 0.021 0.000 1.048 5 K CA 1.598 57.914 56.287 0.047 0.000 0.929 5 K CB -0.021 32.512 32.500 0.054 0.000 0.713 5 K HN 0.300 nan 8.250 nan 0.000 0.439 6 E N 0.670 120.875 120.200 0.009 0.000 2.118 6 E HA -0.197 4.153 4.350 0.000 0.000 0.195 6 E C 2.086 178.654 176.600 -0.053 0.000 0.992 6 E CA 1.287 57.684 56.400 -0.005 0.000 0.804 6 E CB -0.092 29.621 29.700 0.022 0.000 0.741 6 E HN 0.321 nan 8.360 nan 0.000 0.458 7 L N 0.383 121.532 121.223 -0.124 0.000 2.017 7 L HA -0.210 4.130 4.340 0.000 0.000 0.208 7 L C 2.747 179.351 176.870 -0.443 0.000 1.073 7 L CA 1.311 55.917 54.840 -0.389 0.000 0.745 7 L CB -0.388 41.313 42.059 -0.598 0.000 0.894 7 L HN 0.079 nan 8.230 nan 0.000 0.432 8 R N 0.122 120.535 120.500 -0.146 0.000 2.073 8 R HA -0.173 4.167 4.340 0.000 0.000 0.234 8 R C 2.391 178.746 176.300 0.092 0.000 1.134 8 R CA 2.109 58.251 56.100 0.069 0.000 0.952 8 R CB -0.342 30.049 30.300 0.152 0.000 0.850 8 R HN 0.484 nan 8.270 nan 0.000 0.433 9 T N -1.883 112.695 114.554 0.039 0.000 2.951 9 T HA -0.049 4.301 4.350 0.000 0.000 0.268 9 T C 1.235 175.928 174.700 -0.011 0.000 1.073 9 T CA 1.208 63.322 62.100 0.024 0.000 1.134 9 T CB -0.223 68.648 68.868 0.004 0.000 0.884 9 T HN 0.170 nan 8.240 nan 0.000 0.479 10 D N 0.778 121.154 120.400 -0.040 0.000 2.182 10 D HA -0.063 4.578 4.640 0.000 0.000 0.201 10 D C 0.865 176.969 176.300 -0.327 0.000 0.986 10 D CA 1.171 55.064 54.000 -0.178 0.000 0.847 10 D CB -0.290 40.403 40.800 -0.178 0.000 0.942 10 D HN 0.607 nan 8.370 nan 0.000 0.467 11 Y N -1.124 119.215 120.300 0.066 0.000 2.467 11 Y HA 0.337 4.887 4.550 0.000 0.000 0.250 11 Y C 1.539 177.487 175.900 0.080 0.000 1.155 11 Y CA 0.056 58.229 58.100 0.122 0.000 1.249 11 Y CB 0.728 39.357 38.460 0.281 0.000 1.146 11 Y HN -0.055 nan 8.280 nan 0.000 0.524 12 G N 1.320 110.195 108.800 0.125 0.000 2.246 12 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 12 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 12 G C -0.329 174.622 174.900 0.086 0.000 1.055 12 G CA -0.002 45.141 45.100 0.072 0.000 0.851 12 G HN 0.261 nan 8.290 nan 0.000 0.500 13 L N 0.429 121.722 121.223 0.117 0.000 2.375 13 L HA 0.740 5.080 4.340 0.000 0.000 0.268 13 L C 1.332 178.235 176.870 0.055 0.000 1.058 13 L CA -0.302 54.586 54.840 0.080 0.000 0.803 13 L CB 1.521 43.636 42.059 0.093 0.000 1.212 13 L HN 0.384 nan 8.230 nan 0.000 0.451 14 T N -2.439 112.132 114.554 0.028 0.000 2.902 14 T HA 0.226 4.576 4.350 0.000 0.000 0.280 14 T C 0.710 175.421 174.700 0.018 0.000 0.992 14 T CA -0.706 61.408 62.100 0.023 0.000 1.015 14 T CB 1.168 70.043 68.868 0.013 0.000 1.044 14 T HN 0.630 nan 8.240 nan 0.000 0.520 15 Q N 0.152 119.969 119.800 0.028 0.000 2.152 15 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 15 Q C 2.076 178.081 176.000 0.008 0.000 0.985 15 Q CA 1.784 57.605 55.803 0.030 0.000 0.863 15 Q CB -0.304 28.459 28.738 0.042 0.000 0.904 15 Q HN 0.692 nan 8.270 nan 0.000 0.422 16 K N 1.314 121.716 120.400 0.004 0.000 2.026 16 K HA -0.181 4.139 4.320 0.000 0.000 0.208 16 K C 1.673 178.257 176.600 -0.028 0.000 1.048 16 K CA 1.628 57.912 56.287 -0.005 0.000 0.929 16 K CB 0.021 32.521 32.500 -0.001 0.000 0.713 16 K HN 0.221 nan 8.250 nan 0.000 0.439 17 E N -0.236 119.942 120.200 -0.036 0.000 2.051 17 E HA -0.191 4.159 4.350 0.000 0.000 0.192 17 E C 1.906 178.424 176.600 -0.137 0.000 0.991 17 E CA 1.226 57.588 56.400 -0.064 0.000 0.799 17 E CB -0.179 29.495 29.700 -0.044 0.000 0.748 17 E HN 0.140 nan 8.360 nan 0.000 0.449 18 L N 0.801 121.927 121.223 -0.161 0.000 2.093 18 L HA -0.052 4.289 4.340 0.000 0.000 0.208 18 L C 2.148 178.837 176.870 -0.302 0.000 1.085 18 L CA 1.954 56.584 54.840 -0.350 0.000 0.755 18 L CB -0.926 40.981 42.059 -0.254 0.000 0.904 18 L HN 0.117 nan 8.230 nan 0.000 0.435 19 G N -0.869 107.869 108.800 -0.104 0.000 2.545 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 19 G C 1.286 176.175 174.900 -0.019 0.000 1.218 19 G CA 0.993 46.081 45.100 -0.020 0.000 0.787 19 G HN 0.400 nan 8.290 nan 0.000 0.571 20 D N 0.126 120.503 120.400 -0.038 0.000 2.123 20 D HA -0.112 4.528 4.640 0.000 0.000 0.196 20 D C 2.393 178.677 176.300 -0.027 0.000 0.992 20 D CA 0.775 54.761 54.000 -0.023 0.000 0.833 20 D CB -0.470 40.313 40.800 -0.029 0.000 0.954 20 D HN 0.227 nan 8.370 nan 0.000 0.455 21 L N -0.317 120.846 121.223 -0.101 0.000 2.083 21 L HA -0.131 4.209 4.340 0.000 0.000 0.209 21 L C 1.433 178.359 176.870 0.094 0.000 1.083 21 L CA 1.528 56.305 54.840 -0.106 0.000 0.752 21 L CB -0.246 41.623 42.059 -0.317 0.000 0.899 21 L HN -0.086 nan 8.230 nan 0.000 0.433 22 F N 0.292 120.191 119.950 -0.084 0.000 2.664 22 F HA 0.249 4.776 4.527 0.000 0.000 0.303 22 F C 0.896 176.664 175.800 -0.053 0.000 1.092 22 F CA -0.808 57.135 58.000 -0.094 0.000 1.305 22 F CB -0.633 38.282 39.000 -0.142 0.000 1.054 22 F HN 0.023 nan 8.300 nan 0.000 0.565 23 K N 0.780 121.260 120.400 0.134 0.000 3.077 23 K HA -0.145 4.175 4.320 0.000 0.000 0.264 23 K C -0.286 176.357 176.600 0.072 0.000 1.008 23 K CA 0.745 57.076 56.287 0.073 0.000 0.740 23 K CB -2.257 30.273 32.500 0.050 0.000 1.273 23 K HN 0.263 nan 8.250 nan 0.000 0.477 24 V N -3.228 116.739 119.914 0.088 0.000 3.141 24 V HA 0.678 4.798 4.120 0.000 0.000 0.312 24 V C 0.493 176.624 176.094 0.063 0.000 1.157 24 V CA -0.566 61.780 62.300 0.076 0.000 1.041 24 V CB 2.082 33.964 31.823 0.098 0.000 1.071 24 V HN 0.301 nan 8.190 nan 0.000 0.441 25 S N 0.850 116.583 115.700 0.054 0.000 2.603 25 S HA 0.265 4.735 4.470 0.000 0.000 0.268 25 S C 1.136 175.767 174.600 0.051 0.000 1.317 25 S CA 0.276 58.502 58.200 0.044 0.000 1.012 25 S CB 1.010 64.233 63.200 0.038 0.000 0.926 25 S HN 1.083 nan 8.310 nan 0.000 0.539 26 S N 1.269 116.993 115.700 0.040 0.000 2.374 26 S HA -0.191 4.279 4.470 0.000 0.000 0.227 26 S C 1.951 176.582 174.600 0.052 0.000 1.037 26 S CA 1.574 59.800 58.200 0.042 0.000 1.024 26 S CB -0.626 62.592 63.200 0.030 0.000 0.861 26 S HN 0.791 nan 8.310 nan 0.000 0.456 27 R N 1.625 122.153 120.500 0.046 0.000 2.094 27 R HA -0.093 4.247 4.340 0.000 0.000 0.239 27 R C 2.232 178.569 176.300 0.061 0.000 1.137 27 R CA 2.401 58.529 56.100 0.047 0.000 0.943 27 R CB -1.529 28.794 30.300 0.038 0.000 0.850 27 R HN 0.366 nan 8.270 nan 0.000 0.433 28 T N 1.753 116.348 114.554 0.069 0.000 2.720 28 T HA -0.115 4.235 4.350 0.000 0.000 0.268 28 T C 1.745 176.516 174.700 0.119 0.000 1.037 28 T CA 1.476 63.628 62.100 0.087 0.000 1.144 28 T CB -0.194 68.729 68.868 0.091 0.000 0.864 28 T HN 0.069 nan 8.240 nan 0.000 0.444 29 I N 1.550 122.198 120.570 0.129 0.000 2.099 29 I HA -0.204 3.966 4.170 0.000 0.000 0.239 29 I C 2.713 178.909 176.117 0.132 0.000 1.066 29 I CA 1.663 63.062 61.300 0.164 0.000 1.324 29 I CB -1.537 36.548 38.000 0.142 0.000 1.037 29 I HN 0.288 nan 8.210 nan 0.000 0.401 30 Q N 1.625 121.481 119.800 0.094 0.000 2.112 30 Q HA -0.168 4.173 4.340 0.000 0.000 0.206 30 Q C 0.966 177.010 176.000 0.072 0.000 0.987 30 Q CA 1.407 57.255 55.803 0.075 0.000 0.858 30 Q CB -0.516 28.255 28.738 0.055 0.000 0.905 30 Q HN 0.593 nan 8.270 nan 0.000 0.420 34 K N 1.099 121.537 120.400 0.062 0.000 1.984 34 K HA -0.092 4.229 4.320 0.000 0.000 0.209 34 K C 0.052 176.692 176.600 0.067 0.000 1.046 34 K CA 1.808 58.131 56.287 0.061 0.000 0.934 34 K CB 0.273 32.804 32.500 0.051 0.000 0.717 34 K HN -0.086 nan 8.250 nan 0.000 0.438 35 D N -0.951 119.482 120.400 0.055 0.000 2.602 35 D HA 0.114 4.754 4.640 0.000 0.000 0.245 35 D C -0.888 175.429 176.300 0.028 0.000 1.325 35 D CA -0.448 53.581 54.000 0.049 0.000 0.952 35 D CB 1.786 42.615 40.800 0.048 0.000 1.317 35 D HN 0.120 nan 8.370 nan 0.000 0.577 36 S N 1.162 116.864 115.700 0.003 0.000 2.568 36 S HA 0.063 4.534 4.470 0.000 0.000 0.232 36 S C 1.314 175.888 174.600 -0.044 0.000 0.975 36 S CA -0.311 57.874 58.200 -0.026 0.000 0.949 36 S CB 0.129 63.288 63.200 -0.067 0.000 0.829 36 S HN 0.377 nan 8.310 nan 0.000 0.479 37 T N 3.175 117.710 114.554 -0.032 0.000 2.778 37 T HA -0.104 4.246 4.350 0.000 0.000 0.269 37 T C 0.767 175.456 174.700 -0.019 0.000 1.050 37 T CA 1.824 63.903 62.100 -0.036 0.000 1.137 37 T CB -0.473 68.388 68.868 -0.013 0.000 0.860 37 T HN 0.701 nan 8.240 nan 0.000 0.468 38 N N -0.135 118.563 118.700 -0.003 0.000 2.291 38 N HA 0.350 5.090 4.740 0.000 0.000 0.244 38 N C -0.286 175.233 175.510 0.016 0.000 1.216 38 N CA -0.222 52.832 53.050 0.007 0.000 0.879 38 N CB 0.538 39.032 38.487 0.011 0.000 1.167 38 N HN 0.358 nan 8.380 nan 0.000 0.515 39 I N 1.630 122.208 120.570 0.014 0.000 2.752 39 I HA -0.094 4.076 4.170 0.000 0.000 0.289 39 I C 0.004 176.142 176.117 0.035 0.000 1.197 39 I CA 0.172 61.491 61.300 0.032 0.000 1.432 39 I CB 0.422 38.437 38.000 0.025 0.000 1.359 39 I HN 0.059 nan 8.210 nan 0.000 0.571 40 K N 5.650 126.074 120.400 0.041 0.000 2.326 40 K HA 0.005 4.325 4.320 0.000 0.000 0.275 40 K C 0.531 177.152 176.600 0.035 0.000 1.018 40 K CA -0.100 56.205 56.287 0.031 0.000 0.962 40 K CB 0.815 33.331 32.500 0.027 0.000 0.953 40 K HN 0.610 nan 8.250 nan 0.000 0.475 41 D N 1.134 121.548 120.400 0.024 0.000 2.144 41 D HA -0.168 4.472 4.640 0.000 0.000 0.199 41 D C 1.543 177.846 176.300 0.006 0.000 0.984 41 D CA 1.832 55.846 54.000 0.024 0.000 0.834 41 D CB 0.225 41.029 40.800 0.007 0.000 0.955 41 D HN 0.551 nan 8.370 nan 0.000 0.465 42 S N -0.199 115.496 115.700 -0.007 0.000 2.380 42 S HA -0.243 4.227 4.470 0.000 0.000 0.229 42 S C 1.937 176.500 174.600 -0.061 0.000 1.043 42 S CA 1.139 59.320 58.200 -0.032 0.000 1.038 42 S CB -0.647 62.538 63.200 -0.025 0.000 0.872 42 S HN 0.338 nan 8.310 nan 0.000 0.456 43 L N 0.596 121.805 121.223 -0.025 0.000 2.162 43 L HA 0.337 4.677 4.340 0.000 0.000 0.205 43 L C 2.195 179.081 176.870 0.027 0.000 1.086 43 L CA 1.129 55.948 54.840 -0.035 0.000 0.778 43 L CB -0.910 41.194 42.059 0.075 0.000 0.928 43 L HN 0.357 nan 8.230 nan 0.000 0.446 44 L N -0.833 120.450 121.223 0.100 0.000 2.079 44 L HA -0.179 4.161 4.340 0.000 0.000 0.210 44 L C 2.436 179.363 176.870 0.095 0.000 1.081 44 L CA 1.992 56.926 54.840 0.157 0.000 0.752 44 L CB -0.801 41.325 42.059 0.113 0.000 0.896 44 L HN 0.280 nan 8.230 nan 0.000 0.433 45 S N -0.632 115.067 115.700 -0.001 0.000 2.382 45 S HA -0.188 4.282 4.470 0.000 0.000 0.228 45 S C 1.889 176.400 174.600 -0.148 0.000 1.027 45 S CA 1.401 59.576 58.200 -0.043 0.000 0.991 45 S CB -0.234 62.930 63.200 -0.060 0.000 0.823 45 S HN 0.469 nan 8.310 nan 0.000 0.469 46 K N -0.131 120.060 120.400 -0.347 0.000 2.097 46 K HA 0.001 4.321 4.320 0.000 0.000 0.205 46 K C 0.523 176.685 176.600 -0.730 0.000 1.050 46 K CA 0.677 56.518 56.287 -0.744 0.000 0.938 46 K CB -0.172 31.517 32.500 -1.352 0.000 0.718 46 K HN 0.333 nan 8.250 nan 0.000 0.442 50 A N 0.646 123.389 122.820 -0.128 0.000 1.948 50 A HA 0.072 4.392 4.320 0.000 0.000 0.220 50 A C 1.239 178.525 177.584 -0.497 0.000 1.177 50 A CA 2.043 53.891 52.037 -0.315 0.000 0.636 50 A CB -0.716 18.052 19.000 -0.387 0.000 0.815 50 A HN 0.614 nan 8.150 nan 0.000 0.449 51 F N -1.832 118.145 119.950 0.045 0.000 2.661 51 F HA 0.283 4.811 4.527 0.000 0.000 0.306 51 F C 0.749 176.406 175.800 -0.239 0.000 1.094 51 F CA -0.443 57.549 58.000 -0.014 0.000 1.254 51 F CB -0.582 38.485 39.000 0.111 0.000 1.040 51 F HN 0.251 nan 8.300 nan 0.000 0.562 52 N N 1.158 119.655 118.700 -0.338 0.000 2.714 52 N HA -0.176 4.564 4.740 0.000 0.000 0.252 52 N C -0.868 174.532 175.510 -0.184 0.000 1.014 52 N CA 0.776 53.517 53.050 -0.514 0.000 0.735 52 N CB -0.820 36.837 38.487 -1.384 0.000 0.924 52 N HN 0.158 nan 8.380 nan 0.000 0.540 53 V N -2.013 117.895 119.914 -0.009 0.000 2.628 53 V HA 0.690 4.810 4.120 0.000 0.000 0.306 53 V C 0.687 176.807 176.094 0.044 0.000 1.045 53 V CA -1.301 61.026 62.300 0.046 0.000 0.905 53 V CB 2.068 33.957 31.823 0.111 0.000 0.997 53 V HN -0.057 nan 8.190 nan 0.000 0.436 54 K N 1.598 122.023 120.400 0.043 0.000 2.187 54 K HA 0.169 4.490 4.320 0.000 0.000 0.247 54 K C 0.587 177.245 176.600 0.097 0.000 1.019 54 K CA -0.083 56.244 56.287 0.068 0.000 0.893 54 K CB 0.484 33.020 32.500 0.060 0.000 1.025 54 K HN 0.941 nan 8.250 nan 0.000 0.500 55 Y N 1.420 121.717 120.300 -0.004 0.000 2.163 55 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 55 Y C 1.232 177.118 175.900 -0.022 0.000 1.136 55 Y CA 1.864 59.955 58.100 -0.015 0.000 1.147 55 Y CB 0.123 38.569 38.460 -0.025 0.000 0.987 55 Y HN 0.567 nan 8.280 nan 0.000 0.509 56 D N 0.190 120.676 120.400 0.142 0.000 2.311 56 D HA -0.158 4.482 4.640 0.000 0.000 0.212 56 D C 1.212 177.498 176.300 -0.024 0.000 0.972 56 D CA 1.290 55.315 54.000 0.042 0.000 0.887 56 D CB -0.276 40.584 40.800 0.100 0.000 0.915 56 D HN 0.505 nan 8.370 nan 0.000 0.497 57 D N -0.194 120.197 120.400 -0.014 0.000 2.347 57 D HA 0.063 4.704 4.640 0.000 0.000 0.213 57 D C 0.700 176.987 176.300 -0.022 0.000 0.985 57 D CA 0.210 54.216 54.000 0.009 0.000 0.879 57 D CB 0.783 41.606 40.800 0.038 0.000 0.919 57 D HN 0.286 nan 8.370 nan 0.000 0.526 58 I N 0.725 121.215 120.570 -0.134 0.000 2.378 58 I HA 0.188 4.358 4.170 0.000 0.000 0.291 58 I C -0.441 175.517 176.117 -0.265 0.000 0.992 58 I CA -1.055 60.141 61.300 -0.174 0.000 1.154 58 I CB 1.594 39.450 38.000 -0.240 0.000 1.315 58 I HN -0.253 nan 8.210 nan 0.000 0.448 59 F N 7.691 127.412 119.950 -0.382 0.000 2.421 59 F HA 0.464 4.991 4.527 0.000 0.000 0.358 59 F C -0.745 174.810 175.800 -0.409 0.000 1.115 59 F CA -0.143 57.536 58.000 -0.535 0.000 1.160 59 F CB 0.406 38.788 39.000 -1.029 0.000 1.123 59 F HN 0.238 nan 8.300 nan 0.000 0.508 60 L N 6.038 126.695 121.223 -0.944 0.000 2.334 60 L HA 0.917 5.257 4.340 0.000 0.000 0.276 60 L C 0.207 176.657 176.870 -0.700 0.000 1.014 60 L CA -0.607 53.873 54.840 -0.600 0.000 0.815 60 L CB 1.703 43.507 42.059 -0.425 0.000 1.268 60 L HN 0.852 nan 8.230 nan 0.000 0.428 61 G N 1.312 109.926 108.800 -0.310 0.000 2.341 61 G HA2 0.076 4.036 3.960 0.000 0.000 0.293 61 G HA3 0.076 4.036 3.960 0.000 0.000 0.293 61 G C -1.844 173.078 174.900 0.038 0.000 1.298 61 G CA -0.786 44.213 45.100 -0.168 0.000 0.868 61 G HN 0.703 nan 8.290 nan 0.000 0.540 62 N N -0.614 118.146 118.700 0.100 0.000 2.405 62 N HA 0.318 5.058 4.740 0.000 0.000 0.269 62 N C 1.011 176.620 175.510 0.164 0.000 1.249 62 N CA 0.165 53.287 53.050 0.121 0.000 0.974 62 N CB 0.981 39.541 38.487 0.122 0.000 1.204 62 N HN 0.732 nan 8.380 nan 0.000 0.565 63 E N -1.426 118.864 120.200 0.149 0.000 2.110 63 E HA -0.257 4.093 4.350 0.000 0.000 0.193 63 E C 1.238 177.960 176.600 0.205 0.000 0.988 63 E CA 0.830 57.319 56.400 0.149 0.000 0.804 63 E CB -0.222 29.539 29.700 0.101 0.000 0.745 63 E HN 0.638 nan 8.360 nan 0.000 0.458 64 Y N 1.544 121.914 120.300 0.115 0.000 2.145 64 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 64 Y C 1.798 177.816 175.900 0.198 0.000 1.145 64 Y CA 2.099 60.287 58.100 0.147 0.000 1.148 64 Y CB -0.194 38.331 38.460 0.108 0.000 0.981 64 Y HN 0.027 nan 8.280 nan 0.000 0.507 65 E N -0.059 120.169 120.200 0.046 0.000 2.077 65 E HA -0.207 4.143 4.350 0.000 0.000 0.193 65 E C 1.988 178.611 176.600 0.039 0.000 0.989 65 E CA 1.070 57.475 56.400 0.009 0.000 0.800 65 E CB -0.194 29.671 29.700 0.274 0.000 0.746 65 E HN 0.483 nan 8.360 nan 0.000 0.452 66 N N 0.466 119.256 118.700 0.149 0.000 2.061 66 N HA -0.202 4.538 4.740 0.000 0.000 0.193 66 N C 1.629 177.140 175.510 0.002 0.000 1.030 66 N CA 1.108 54.179 53.050 0.035 0.000 0.856 66 N CB -0.396 38.176 38.487 0.141 0.000 1.023 66 N HN 0.131 nan 8.380 nan 0.000 0.424 67 F N 1.542 121.430 119.950 -0.104 0.000 2.206 67 F HA -0.018 4.509 4.527 0.000 0.000 0.298 67 F C 2.180 177.881 175.800 -0.165 0.000 1.090 67 F CA 0.509 58.446 58.000 -0.105 0.000 1.323 67 F CB -0.365 38.602 39.000 -0.056 0.000 1.028 67 F HN -0.242 nan 8.300 nan 0.000 0.492 68 V N 0.507 120.250 119.914 -0.285 0.000 2.332 68 V HA -0.329 3.791 4.120 0.000 0.000 0.248 68 V C 2.253 178.147 176.094 -0.332 0.000 1.055 68 V CA 2.301 64.381 62.300 -0.367 0.000 1.038 68 V CB -1.026 30.556 31.823 -0.402 0.000 0.651 68 V HN 0.500 nan 8.190 nan 0.000 0.450 69 F N 1.009 120.673 119.950 -0.478 0.000 2.060 69 F HA -0.183 4.344 4.527 0.000 0.000 0.295 69 F C 2.524 178.055 175.800 -0.449 0.000 1.120 69 F CA 2.383 60.058 58.000 -0.542 0.000 1.205 69 F CB -0.827 37.516 39.000 -1.096 0.000 0.986 69 F HN 0.057 nan 8.300 nan 0.000 0.470 70 T N 0.533 114.829 114.554 -0.430 0.000 2.665 70 T HA -0.295 4.055 4.350 0.000 0.000 0.268 70 T C 1.704 176.120 174.700 -0.473 0.000 1.035 70 T CA 2.054 63.899 62.100 -0.426 0.000 1.151 70 T CB -0.620 68.136 68.868 -0.187 0.000 0.862 70 T HN 0.355 nan 8.240 nan 0.000 0.438 71 N N 0.634 118.985 118.700 -0.581 0.000 2.084 71 N HA -0.105 4.635 4.740 0.000 0.000 0.190 71 N C 1.543 176.818 175.510 -0.392 0.000 1.030 71 N CA 1.398 54.106 53.050 -0.571 0.000 0.849 71 N CB -0.256 37.709 38.487 -0.869 0.000 1.012 71 N HN 0.197 nan 8.380 nan 0.000 0.423 72 D N 0.131 120.301 120.400 -0.383 0.000 2.104 72 D HA -0.132 4.508 4.640 0.000 0.000 0.194 72 D C 1.774 177.898 176.300 -0.293 0.000 0.994 72 D CA 1.060 54.885 54.000 -0.290 0.000 0.830 72 D CB -0.119 40.523 40.800 -0.264 0.000 0.959 72 D HN 0.310 nan 8.370 nan 0.000 0.452 73 K N 0.463 120.617 120.400 -0.410 0.000 2.009 73 K HA -0.160 4.160 4.320 0.000 0.000 0.210 73 K C 2.043 178.496 176.600 -0.244 0.000 1.049 73 K CA 1.130 57.199 56.287 -0.363 0.000 0.929 73 K CB -0.060 32.143 32.500 -0.495 0.000 0.714 73 K HN 0.006 nan 8.250 nan 0.000 0.440 74 K N 1.425 121.677 120.400 -0.247 0.000 2.074 74 K HA -0.239 4.081 4.320 0.000 0.000 0.209 74 K C 1.806 178.322 176.600 -0.140 0.000 1.048 74 K CA 1.791 57.972 56.287 -0.176 0.000 0.926 74 K CB 0.027 32.424 32.500 -0.172 0.000 0.713 74 K HN -0.009 nan 8.250 nan 0.000 0.444 75 K N 0.162 120.471 120.400 -0.152 0.000 2.097 75 K HA -0.071 4.249 4.320 0.000 0.000 0.205 75 K C 2.162 178.714 176.600 -0.080 0.000 1.050 75 K CA 1.618 57.841 56.287 -0.107 0.000 0.938 75 K CB 0.032 32.465 32.500 -0.111 0.000 0.718 75 K HN 0.290 nan 8.250 nan 0.000 0.442 76 S N 0.378 116.020 115.700 -0.097 0.000 2.470 76 S HA 0.016 4.486 4.470 0.000 0.000 0.225 76 S C 1.877 176.454 174.600 -0.039 0.000 1.006 76 S CA 0.262 58.423 58.200 -0.065 0.000 0.934 76 S CB -0.140 63.015 63.200 -0.075 0.000 0.778 76 S HN 0.062 nan 8.310 nan 0.000 0.517 77 I N 2.204 122.742 120.570 -0.052 0.000 2.226 77 I HA -0.114 4.056 4.170 0.000 0.000 0.245 77 I C 2.345 178.473 176.117 0.019 0.000 1.100 77 I CA 1.239 62.525 61.300 -0.023 0.000 1.374 77 I CB -0.869 37.095 38.000 -0.059 0.000 1.057 77 I HN 0.364 nan 8.210 nan 0.000 0.413 78 I N -0.149 120.421 120.570 0.000 0.000 2.202 78 I HA -0.289 3.881 4.170 0.000 0.000 0.242 78 I C 2.513 178.679 176.117 0.083 0.000 1.091 78 I CA 0.871 62.197 61.300 0.043 0.000 1.368 78 I CB -0.330 37.673 38.000 0.007 0.000 1.058 78 I HN 0.173 nan 8.210 nan 0.000 0.410 79 L N 1.321 122.564 121.223 0.033 0.000 2.017 79 L HA -0.148 4.192 4.340 0.000 0.000 0.208 79 L C 2.588 179.475 176.870 0.029 0.000 1.073 79 L CA 2.198 57.050 54.840 0.020 0.000 0.745 79 L CB -0.932 41.123 42.059 -0.006 0.000 0.894 79 L HN 0.194 nan 8.230 nan 0.000 0.432 80 A N -1.642 121.202 122.820 0.041 0.000 1.969 80 A HA -0.238 4.082 4.320 0.000 0.000 0.218 80 A C 2.227 179.853 177.584 0.069 0.000 1.169 80 A CA 1.574 53.635 52.037 0.040 0.000 0.635 80 A CB -0.966 18.057 19.000 0.039 0.000 0.810 80 A HN 0.506 nan 8.150 nan 0.000 0.445 81 F N 0.270 120.206 119.950 -0.024 0.000 2.163 81 F HA 0.020 4.547 4.527 0.000 0.000 0.297 81 F C 2.001 177.790 175.800 -0.018 0.000 1.094 81 F CA 1.890 59.878 58.000 -0.020 0.000 1.290 81 F CB -0.098 38.888 39.000 -0.023 0.000 1.017 81 F HN 0.103 nan 8.300 nan 0.000 0.483 82 K N 0.497 120.860 120.400 -0.061 0.000 2.155 82 K HA -0.096 4.224 4.320 0.000 0.000 0.203 82 K C 1.251 177.761 176.600 -0.150 0.000 1.052 82 K CA 1.029 57.237 56.287 -0.131 0.000 0.948 82 K CB -0.173 32.330 32.500 0.006 0.000 0.728 82 K HN 0.219 nan 8.250 nan 0.000 0.448 83 E N -0.116 120.024 120.200 -0.099 0.000 2.385 83 E HA -0.106 4.244 4.350 0.000 0.000 0.201 83 E C 0.467 176.999 176.600 -0.113 0.000 1.250 83 E CA 0.437 56.788 56.400 -0.083 0.000 1.104 83 E CB 0.164 29.836 29.700 -0.047 0.000 1.174 83 E HN 0.055 nan 8.360 nan 0.000 0.461 84 K N -0.883 119.406 120.400 -0.185 0.000 2.645 84 K HA 0.055 4.375 4.320 0.000 0.000 0.203 84 K C 0.162 176.636 176.600 -0.210 0.000 1.653 84 K CA -0.041 56.129 56.287 -0.196 0.000 1.138 84 K CB 0.685 33.028 32.500 -0.261 0.000 1.515 84 K HN -0.081 nan 8.250 nan 0.000 0.592 85 Q N 0.000 119.648 119.800 -0.254 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.675 55.803 -0.214 0.000 1.022 85 Q CB 0.000 28.590 28.738 -0.247 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481