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 2wos_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH GAAPcS 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 0.327 1 S C 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 N N 3.537 122.241 118.700 0.007 0.000 2.441 2 N HA 0.186 4.919 4.740 -0.011 0.000 0.251 2 N C 0.450 175.965 175.510 0.007 0.000 1.242 2 N CA 1.248 54.303 53.050 0.008 0.000 0.898 2 N CB 1.070 39.563 38.487 0.011 0.000 1.100 2 N HN 0.743 nan 8.380 nan 0.000 0.443 3 T N -1.230 113.328 114.554 0.007 0.000 2.754 3 T HA 0.077 4.420 4.350 -0.011 0.000 0.286 3 T C 1.265 175.969 174.700 0.006 0.000 0.997 3 T CA -0.341 61.762 62.100 0.005 0.000 0.982 3 T CB 0.760 69.630 68.868 0.004 0.000 1.027 3 T HN 0.393 nan 8.240 nan 0.000 0.529 4 Q N 0.115 119.917 119.800 0.003 0.000 2.124 4 Q HA -0.094 4.239 4.340 -0.011 0.000 0.202 4 Q C 2.670 178.672 176.000 0.004 0.000 0.977 4 Q CA 1.493 57.298 55.803 0.003 0.000 0.850 4 Q CB -0.557 28.180 28.738 -0.001 0.000 0.901 4 Q HN 0.881 nan 8.270 nan 0.000 0.429 5 A N 1.174 123.996 122.820 0.003 0.000 1.930 5 A HA -0.209 4.105 4.320 -0.011 0.000 0.217 5 A C 1.797 179.388 177.584 0.011 0.000 1.175 5 A CA 1.380 53.419 52.037 0.004 0.000 0.627 5 A CB -0.297 18.704 19.000 0.001 0.000 0.815 5 A HN 0.316 nan 8.150 nan 0.000 0.443 6 E N -0.477 119.730 120.200 0.012 0.000 2.072 6 E HA -0.139 4.205 4.350 -0.011 0.000 0.191 6 E C 2.304 178.918 176.600 0.023 0.000 0.985 6 E CA 0.877 57.288 56.400 0.017 0.000 0.801 6 E CB -0.143 29.565 29.700 0.014 0.000 0.750 6 E HN 0.509 nan 8.360 nan 0.000 0.452 7 R N 0.359 120.871 120.500 0.019 0.000 2.096 7 R HA -0.070 4.264 4.340 -0.011 0.000 0.235 7 R C 2.471 178.789 176.300 0.031 0.000 1.127 7 R CA 1.225 57.339 56.100 0.023 0.000 0.968 7 R CB -0.160 30.151 30.300 0.017 0.000 0.861 7 R HN 0.017 nan 8.270 nan 0.000 0.440 8 S N 0.695 116.410 115.700 0.026 0.000 2.368 8 S HA -0.038 4.426 4.470 -0.011 0.000 0.224 8 S C 1.941 176.572 174.600 0.051 0.000 1.029 8 S CA 0.758 58.976 58.200 0.031 0.000 0.988 8 S CB -0.029 63.179 63.200 0.015 0.000 0.838 8 S HN 0.169 nan 8.310 nan 0.000 0.462 9 I N 1.618 122.217 120.570 0.049 0.000 2.202 9 I HA -0.125 4.039 4.170 -0.011 0.000 0.242 9 I C 2.144 178.315 176.117 0.090 0.000 1.091 9 I CA 1.281 62.624 61.300 0.070 0.000 1.368 9 I CB -1.099 36.935 38.000 0.056 0.000 1.058 9 I HN 0.279 nan 8.210 nan 0.000 0.410 10 I N 0.959 121.570 120.570 0.068 0.000 2.163 10 I HA -0.237 3.927 4.170 -0.011 0.000 0.243 10 I C 2.685 178.856 176.117 0.090 0.000 1.085 10 I CA 1.719 63.061 61.300 0.069 0.000 1.347 10 I CB -0.882 37.148 38.000 0.050 0.000 1.044 10 I HN 0.232 nan 8.210 nan 0.000 0.408 11 G N 0.191 109.042 108.800 0.084 0.000 2.432 11 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.219 11 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.219 11 G C 1.735 176.726 174.900 0.150 0.000 1.135 11 G CA 0.489 45.648 45.100 0.097 0.000 0.767 11 G HN 0.287 nan 8.290 nan 0.000 0.550 12 M N -0.388 119.318 119.600 0.177 0.000 2.117 12 M HA -0.035 4.439 4.480 -0.011 0.000 0.262 12 M C 2.308 178.834 176.300 0.377 0.000 1.065 12 M CA 1.321 56.793 55.300 0.288 0.000 1.114 12 M CB -0.122 32.624 32.600 0.244 0.000 1.361 12 M HN 0.209 nan 8.290 nan 0.000 0.408 13 I N 1.024 121.749 120.570 0.259 0.000 2.202 13 I HA -0.280 3.884 4.170 -0.011 0.000 0.242 13 I C 1.836 177.995 176.117 0.071 0.000 1.091 13 I CA 1.510 62.896 61.300 0.143 0.000 1.368 13 I CB -0.735 37.273 38.000 0.015 0.000 1.058 13 I HN 0.251 nan 8.210 nan 0.000 0.410 14 D N -0.230 120.247 120.400 0.129 0.000 2.144 14 D HA -0.227 4.407 4.640 -0.011 0.000 0.199 14 D C 2.196 178.587 176.300 0.152 0.000 0.984 14 D CA 1.124 55.210 54.000 0.142 0.000 0.834 14 D CB -0.276 40.591 40.800 0.113 0.000 0.955 14 D HN 0.317 nan 8.370 nan 0.000 0.465 15 M N -0.574 119.150 119.600 0.208 0.000 2.099 15 M HA -0.167 4.307 4.480 -0.011 0.000 0.262 15 M C 2.027 178.515 176.300 0.314 0.000 1.067 15 M CA 1.120 56.592 55.300 0.286 0.000 1.124 15 M CB -0.136 32.684 32.600 0.367 0.000 1.353 15 M HN -0.062 nan 8.290 nan 0.000 0.410 16 F N 0.761 120.688 119.950 -0.039 0.000 2.087 16 F HA -0.302 4.220 4.527 -0.009 0.000 0.299 16 F C 1.911 177.666 175.800 -0.075 0.000 1.100 16 F CA 2.260 60.029 58.000 -0.385 0.000 1.226 16 F CB -0.715 37.888 39.000 -0.661 0.000 0.983 16 F HN 0.324 nan 8.300 nan 0.000 0.479 17 H N -0.932 118.148 119.070 0.016 0.000 2.555 17 H HA -0.004 4.546 4.556 -0.011 0.000 0.269 17 H C 1.850 177.073 175.328 -0.174 0.000 0.988 17 H CA 0.254 56.230 56.048 -0.120 0.000 1.178 17 H CB 0.044 29.804 29.762 -0.003 0.000 1.373 17 H HN 0.290 nan 8.280 nan 0.000 0.588 18 K N 0.036 120.373 120.400 -0.104 0.000 2.288 18 K HA -0.098 4.215 4.320 -0.011 0.000 0.201 18 K C 0.361 176.598 176.600 -0.606 0.000 1.048 18 K CA 1.022 57.059 56.287 -0.416 0.000 0.956 18 K CB 0.342 32.476 32.500 -0.610 0.000 0.746 18 K HN 0.402 nan 8.250 nan 0.000 0.461 19 Y N 0.062 120.291 120.300 -0.119 0.000 2.426 19 Y HA 0.040 4.583 4.550 -0.011 0.000 0.249 19 Y C 0.806 176.589 175.900 -0.195 0.000 1.103 19 Y CA -0.464 57.561 58.100 -0.125 0.000 1.256 19 Y CB 0.323 38.729 38.460 -0.090 0.000 1.208 19 Y HN -0.103 nan 8.280 nan 0.000 0.519 20 T N 0.080 114.516 114.554 -0.197 0.000 2.900 20 T HA 0.318 4.661 4.350 -0.011 0.000 0.307 20 T C 0.499 175.138 174.700 -0.101 0.000 1.065 20 T CA -0.693 61.263 62.100 -0.239 0.000 1.105 20 T CB 1.347 70.024 68.868 -0.318 0.000 0.979 20 T HN 0.096 nan 8.240 nan 0.000 0.544 21 R N 0.674 121.137 120.500 -0.061 0.000 2.519 21 R HA 0.350 4.683 4.340 -0.011 0.000 0.244 21 R C 1.852 178.132 176.300 -0.033 0.000 1.241 21 R CA -0.888 55.193 56.100 -0.032 0.000 1.120 21 R CB 0.375 30.674 30.300 -0.002 0.000 1.333 21 R HN 0.649 nan 8.270 nan 0.000 0.587 22 R N 0.944 121.431 120.500 -0.021 0.000 2.328 22 R HA -0.087 4.247 4.340 -0.011 0.000 0.207 22 R C 0.571 176.869 176.300 -0.004 0.000 1.056 22 R CA 1.224 57.311 56.100 -0.021 0.000 1.016 22 R CB -0.163 30.127 30.300 -0.017 0.000 0.872 22 R HN 0.580 nan 8.270 nan 0.000 0.471 23 D N -0.553 119.855 120.400 0.014 0.000 2.336 23 D HA -0.038 4.596 4.640 -0.011 0.000 0.228 23 D C -0.147 176.193 176.300 0.066 0.000 1.120 23 D CA -0.091 53.932 54.000 0.037 0.000 0.839 23 D CB -0.009 40.820 40.800 0.049 0.000 0.932 23 D HN -0.031 nan 8.370 nan 0.000 0.509 24 D N -0.343 120.087 120.400 0.050 0.000 2.945 24 D HA -0.179 4.454 4.640 -0.011 0.000 0.225 24 D C -0.864 175.538 176.300 0.169 0.000 1.158 24 D CA 0.895 54.965 54.000 0.116 0.000 0.805 24 D CB -0.870 40.043 40.800 0.188 0.000 1.098 24 D HN 0.464 nan 8.370 nan 0.000 0.426 25 K N -0.311 120.131 120.400 0.069 0.000 2.444 25 K HA 0.654 4.968 4.320 -0.011 0.000 0.252 25 K C -0.231 176.372 176.600 0.004 0.000 0.993 25 K CA -1.028 55.328 56.287 0.115 0.000 0.847 25 K CB 1.724 34.324 32.500 0.167 0.000 1.340 25 K HN -0.011 nan 8.250 nan 0.000 0.446 26 I N 2.643 123.248 120.570 0.059 0.000 2.321 26 I HA 0.101 4.265 4.170 -0.011 0.000 0.291 26 I C -0.101 176.139 176.117 0.206 0.000 0.998 26 I CA -0.679 60.663 61.300 0.070 0.000 1.227 26 I CB 1.183 39.229 38.000 0.076 0.000 1.368 26 I HN 0.695 nan 8.210 nan 0.000 0.466 27 D N 5.507 125.995 120.400 0.147 0.000 2.433 27 D HA 0.078 4.711 4.640 -0.011 0.000 0.255 27 D C 0.941 177.283 176.300 0.069 0.000 1.226 27 D CA -0.582 53.504 54.000 0.144 0.000 1.015 27 D CB 0.921 41.743 40.800 0.036 0.000 1.091 27 D HN 0.440 nan 8.370 nan 0.000 0.527 28 K N -0.265 119.941 120.400 -0.323 0.000 2.026 28 K HA -0.076 4.238 4.320 -0.011 0.000 0.208 28 K C -0.917 175.560 176.600 -0.205 0.000 1.048 28 K CA 1.031 56.935 56.287 -0.638 0.000 0.929 28 K CB -0.953 30.733 32.500 -1.357 0.000 0.713 28 K HN 0.266 nan 8.250 nan 0.000 0.439 29 P HA -0.054 nan 4.420 nan 0.000 0.217 29 P C 0.874 178.185 177.300 0.018 0.000 1.150 29 P CA 1.319 64.392 63.100 -0.045 0.000 0.832 29 P CB 0.119 31.799 31.700 -0.033 0.000 0.787 30 S N -0.715 115.011 115.700 0.042 0.000 2.387 30 S HA -0.083 4.381 4.470 -0.011 0.000 0.226 30 S C 1.757 176.387 174.600 0.049 0.000 1.026 30 S CA 0.632 58.898 58.200 0.109 0.000 0.972 30 S CB -1.045 62.245 63.200 0.150 0.000 0.814 30 S HN 0.060 nan 8.310 nan 0.000 0.477 31 L N 1.939 123.215 121.223 0.088 0.000 2.046 31 L HA -0.004 4.329 4.340 -0.011 0.000 0.208 31 L C 1.933 178.845 176.870 0.071 0.000 1.077 31 L CA 1.515 56.420 54.840 0.108 0.000 0.747 31 L CB -0.449 41.793 42.059 0.304 0.000 0.896 31 L HN 0.273 nan 8.230 nan 0.000 0.432 32 L N -1.429 119.842 121.223 0.081 0.000 2.046 32 L HA -0.220 4.114 4.340 -0.011 0.000 0.208 32 L C 2.386 179.287 176.870 0.051 0.000 1.077 32 L CA 1.736 56.624 54.840 0.081 0.000 0.747 32 L CB -1.264 40.833 42.059 0.063 0.000 0.896 32 L HN 0.276 nan 8.230 nan 0.000 0.432 33 T N -0.171 114.400 114.554 0.027 0.000 2.708 33 T HA -0.243 4.100 4.350 -0.011 0.000 0.266 33 T C 1.941 176.601 174.700 -0.067 0.000 1.037 33 T CA 1.449 63.574 62.100 0.042 0.000 1.146 33 T CB -0.206 68.735 68.868 0.120 0.000 0.865 33 T HN 0.226 nan 8.240 nan 0.000 0.435 34 M N 0.746 120.118 119.600 -0.379 0.000 2.082 34 M HA -0.130 4.344 4.480 -0.011 0.000 0.258 34 M C 2.072 178.298 176.300 -0.125 0.000 1.069 34 M CA 1.868 56.719 55.300 -0.747 0.000 1.102 34 M CB -0.631 31.358 32.600 -1.018 0.000 1.336 34 M HN 0.192 nan 8.290 nan 0.000 0.404 35 M N 0.212 119.842 119.600 0.051 0.000 2.080 35 M HA -0.215 4.259 4.480 -0.011 0.000 0.260 35 M C 1.988 178.411 176.300 0.205 0.000 1.068 35 M CA 1.776 57.221 55.300 0.242 0.000 1.109 35 M CB -1.329 31.413 32.600 0.237 0.000 1.342 35 M HN 0.286 nan 8.290 nan 0.000 0.405 36 K N -0.043 120.433 120.400 0.127 0.000 2.097 36 K HA -0.156 4.157 4.320 -0.011 0.000 0.206 36 K C 1.912 178.563 176.600 0.086 0.000 1.049 36 K CA 1.215 57.569 56.287 0.111 0.000 0.933 36 K CB -0.054 32.500 32.500 0.089 0.000 0.717 36 K HN 0.470 nan 8.250 nan 0.000 0.442 37 E N -0.042 120.200 120.200 0.070 0.000 2.170 37 E HA -0.017 4.326 4.350 -0.011 0.000 0.191 37 E C 1.444 178.044 176.600 -0.001 0.000 0.981 37 E CA 0.541 56.981 56.400 0.066 0.000 0.830 37 E CB 0.223 30.008 29.700 0.142 0.000 0.775 37 E HN 0.300 nan 8.360 nan 0.000 0.470 38 N N -0.526 118.130 118.700 -0.074 0.000 2.348 38 N HA 0.047 4.780 4.740 -0.011 0.000 0.183 38 N C -0.036 175.047 175.510 -0.711 0.000 1.094 38 N CA 0.450 53.269 53.050 -0.385 0.000 0.885 38 N CB 0.631 38.835 38.487 -0.472 0.000 1.065 38 N HN 0.032 nan 8.380 nan 0.000 0.472 39 F N 1.032 121.021 119.950 0.064 0.000 2.818 39 F HA 0.351 4.873 4.527 -0.008 0.000 0.369 39 F C -1.647 174.243 175.800 0.149 0.000 1.327 39 F CA -1.705 56.354 58.000 0.098 0.000 1.211 39 F CB 1.154 40.176 39.000 0.035 0.000 1.036 39 F HN -0.103 nan 8.300 nan 0.000 0.510 40 P HA -0.134 nan 4.420 nan 0.000 0.220 40 P C 0.844 178.231 177.300 0.145 0.000 1.148 40 P CA 1.428 64.615 63.100 0.145 0.000 0.803 40 P CB 0.418 32.168 31.700 0.083 0.000 0.782 41 N N -0.604 118.200 118.700 0.173 0.000 2.250 41 N HA -0.093 4.640 4.740 -0.011 0.000 0.181 41 N C 1.730 177.345 175.510 0.175 0.000 1.017 41 N CA 0.613 53.756 53.050 0.156 0.000 0.866 41 N CB -0.908 37.673 38.487 0.156 0.000 0.985 41 N HN 0.138 nan 8.380 nan 0.000 0.429 42 F N 2.410 122.438 119.950 0.130 0.000 2.095 42 F HA -0.072 4.448 4.527 -0.011 0.000 0.298 42 F C 2.133 177.890 175.800 -0.072 0.000 1.104 42 F CA 1.109 59.119 58.000 0.016 0.000 1.232 42 F CB -0.358 38.683 39.000 0.069 0.000 0.987 42 F HN -0.107 nan 8.300 nan 0.000 0.475 43 L N -0.684 120.559 121.223 0.033 0.000 2.046 43 L HA -0.224 4.109 4.340 -0.011 0.000 0.208 43 L C 2.795 179.603 176.870 -0.104 0.000 1.077 43 L CA 1.593 56.395 54.840 -0.063 0.000 0.747 43 L CB -1.040 41.082 42.059 0.104 0.000 0.896 43 L HN 0.265 nan 8.230 nan 0.000 0.432 44 S N -0.240 115.437 115.700 -0.038 0.000 2.382 44 S HA -0.191 4.272 4.470 -0.011 0.000 0.228 44 S C 2.113 176.660 174.600 -0.088 0.000 1.027 44 S CA 1.237 59.414 58.200 -0.038 0.000 0.991 44 S CB -0.076 63.126 63.200 0.003 0.000 0.823 44 S HN 0.430 nan 8.310 nan 0.000 0.469 45 A N 0.345 123.079 122.820 -0.144 0.000 1.902 45 A HA -0.100 4.213 4.320 -0.011 0.000 0.217 45 A C 2.546 179.994 177.584 -0.227 0.000 1.181 45 A CA 1.631 53.560 52.037 -0.180 0.000 0.623 45 A CB -1.472 17.397 19.000 -0.219 0.000 0.818 45 A HN 0.714 nan 8.150 nan 0.000 0.443 46 c N -0.352 118.042 118.600 -0.343 0.000 2.413 46 c HA -0.107 4.456 4.570 -0.011 0.000 0.276 46 c C 2.401 176.413 174.090 -0.129 0.000 1.236 46 c CA 1.168 57.334 56.329 -0.273 0.000 1.735 46 c CB -1.147 41.172 42.510 -0.318 0.000 2.031 46 c HN 0.606 nan 8.230 nan 0.000 0.474 47 D N 0.610 120.951 120.400 -0.099 0.000 2.117 47 D HA -0.110 4.524 4.640 -0.011 0.000 0.197 47 D C 2.154 178.427 176.300 -0.045 0.000 0.987 47 D CA 1.066 55.039 54.000 -0.046 0.000 0.829 47 D CB -0.452 40.332 40.800 -0.026 0.000 0.961 47 D HN 0.532 nan 8.370 nan 0.000 0.460 48 K N 0.416 120.783 120.400 -0.056 0.000 2.152 48 K HA -0.095 4.219 4.320 -0.011 0.000 0.206 48 K C 1.679 178.252 176.600 -0.045 0.000 1.048 48 K CA 0.782 57.042 56.287 -0.045 0.000 0.933 48 K CB 0.155 32.627 32.500 -0.046 0.000 0.721 48 K HN -0.038 nan 8.250 nan 0.000 0.447 49 K N -0.474 119.891 120.400 -0.059 0.000 2.444 49 K HA 0.034 4.348 4.320 -0.011 0.000 0.193 49 K C 0.856 177.433 176.600 -0.039 0.000 1.024 49 K CA 0.693 56.948 56.287 -0.053 0.000 1.077 49 K CB 0.857 33.314 32.500 -0.072 0.000 0.833 49 K HN 0.403 nan 8.250 nan 0.000 0.517 50 G N 1.564 110.343 108.800 -0.033 0.000 2.136 50 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.242 50 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.242 50 G C 0.076 174.965 174.900 -0.018 0.000 0.989 50 G CA 0.495 45.582 45.100 -0.022 0.000 0.682 50 G HN 0.246 nan 8.290 nan 0.000 0.522 51 T N 0.237 114.778 114.554 -0.021 0.000 2.771 51 T HA 0.458 4.802 4.350 -0.011 0.000 0.281 51 T C 0.114 174.825 174.700 0.018 0.000 0.982 51 T CA -0.285 61.814 62.100 -0.003 0.000 0.978 51 T CB 1.267 70.137 68.868 0.003 0.000 0.930 51 T HN 0.394 nan 8.240 nan 0.000 0.447 52 N N 2.283 121.000 118.700 0.029 0.000 2.589 52 N HA 0.183 4.917 4.740 -0.011 0.000 0.232 52 N C 0.409 175.975 175.510 0.094 0.000 1.015 52 N CA -0.424 52.659 53.050 0.055 0.000 0.931 52 N CB 0.322 38.830 38.487 0.036 0.000 1.150 52 N HN 0.633 nan 8.380 nan 0.000 0.512 53 Y N 3.393 123.690 120.300 -0.006 0.000 2.421 53 Y HA -0.008 4.536 4.550 -0.011 0.000 0.292 53 Y C 1.236 177.173 175.900 0.061 0.000 1.136 53 Y CA 1.220 59.337 58.100 0.029 0.000 1.255 53 Y CB 0.311 38.808 38.460 0.060 0.000 0.991 53 Y HN 0.631 nan 8.280 nan 0.000 0.552 54 L N -1.194 120.149 121.223 0.199 0.000 2.492 54 L HA 0.012 4.346 4.340 -0.011 0.000 0.223 54 L C 2.499 179.411 176.870 0.071 0.000 1.132 54 L CA 0.554 55.483 54.840 0.149 0.000 0.850 54 L CB -0.647 41.499 42.059 0.146 0.000 0.966 54 L HN 0.215 nan 8.230 nan 0.000 0.454 55 A N 1.110 123.952 122.820 0.037 0.000 1.930 55 A HA -0.203 4.110 4.320 -0.011 0.000 0.217 55 A C 1.797 179.386 177.584 0.009 0.000 1.175 55 A CA 2.041 54.089 52.037 0.018 0.000 0.627 55 A CB -0.223 18.780 19.000 0.005 0.000 0.815 55 A HN 0.578 nan 8.150 nan 0.000 0.443 56 D N -1.809 118.571 120.400 -0.033 0.000 2.500 56 D HA 0.056 4.689 4.640 -0.011 0.000 0.217 56 D C 1.384 177.649 176.300 -0.059 0.000 1.159 56 D CA 0.596 54.572 54.000 -0.040 0.000 0.828 56 D CB -0.590 40.165 40.800 -0.075 0.000 1.039 56 D HN 0.127 nan 8.370 nan 0.000 0.512 57 V N 0.276 120.136 119.914 -0.090 0.000 2.282 57 V HA -0.224 3.889 4.120 -0.011 0.000 0.249 57 V C 2.006 178.109 176.094 0.016 0.000 1.057 57 V CA 1.830 64.070 62.300 -0.100 0.000 1.032 57 V CB -0.712 31.098 31.823 -0.022 0.000 0.645 57 V HN 0.185 nan 8.190 nan 0.000 0.447 58 F N 1.100 121.039 119.950 -0.018 0.000 2.102 58 F HA -0.152 4.373 4.527 -0.004 0.000 0.298 58 F C 2.227 178.025 175.800 -0.005 0.000 1.105 58 F CA 2.354 60.358 58.000 0.007 0.000 1.239 58 F CB -0.200 38.812 39.000 0.020 0.000 0.991 58 F HN 0.244 nan 8.300 nan 0.000 0.474 59 E N 0.336 120.628 120.200 0.153 0.000 2.110 59 E HA -0.170 4.173 4.350 -0.011 0.000 0.193 59 E C 2.020 178.587 176.600 -0.055 0.000 0.988 59 E CA 1.044 57.477 56.400 0.056 0.000 0.804 59 E CB -0.215 29.533 29.700 0.079 0.000 0.745 59 E HN 0.179 nan 8.360 nan 0.000 0.458 60 K N 0.274 120.630 120.400 -0.074 0.000 2.155 60 K HA -0.012 4.302 4.320 -0.011 0.000 0.203 60 K C 1.444 177.971 176.600 -0.121 0.000 1.052 60 K CA 0.848 57.077 56.287 -0.096 0.000 0.948 60 K CB 0.159 32.589 32.500 -0.117 0.000 0.728 60 K HN -0.017 nan 8.250 nan 0.000 0.448 61 K N 0.574 120.874 120.400 -0.167 0.000 2.352 61 K HA 0.001 4.315 4.320 -0.011 0.000 0.194 61 K C 0.147 176.610 176.600 -0.228 0.000 1.038 61 K CA 0.126 56.310 56.287 -0.172 0.000 1.023 61 K CB -0.028 32.387 32.500 -0.142 0.000 0.840 61 K HN 0.013 nan 8.250 nan 0.000 0.519 62 D N 2.163 122.352 120.400 -0.352 0.000 2.545 62 D HA -0.013 4.621 4.640 -0.011 0.000 0.227 62 D C 1.061 177.264 176.300 -0.161 0.000 1.150 62 D CA 0.161 53.953 54.000 -0.345 0.000 1.046 62 D CB 0.265 40.738 40.800 -0.545 0.000 1.098 62 D HN -0.006 nan 8.370 nan 0.000 0.502 63 K N 2.226 122.558 120.400 -0.114 0.000 2.155 63 K HA -0.140 4.173 4.320 -0.011 0.000 0.203 63 K C 1.091 177.665 176.600 -0.043 0.000 1.052 63 K CA 0.924 57.169 56.287 -0.070 0.000 0.948 63 K CB 0.138 32.602 32.500 -0.059 0.000 0.728 63 K HN 0.251 nan 8.250 nan 0.000 0.448 64 N N 0.700 119.379 118.700 -0.035 0.000 2.322 64 N HA -0.065 4.669 4.740 -0.011 0.000 0.194 64 N C -0.876 174.633 175.510 -0.002 0.000 1.126 64 N CA 0.363 53.406 53.050 -0.011 0.000 0.845 64 N CB 0.132 38.620 38.487 0.002 0.000 0.976 64 N HN 0.210 nan 8.380 nan 0.000 0.475 65 E N 0.060 120.254 120.200 -0.011 0.000 2.440 65 E HA -0.206 4.138 4.350 -0.011 0.000 0.246 65 E C -0.653 175.973 176.600 0.043 0.000 1.165 65 E CA 0.842 57.251 56.400 0.016 0.000 0.726 65 E CB -1.110 28.601 29.700 0.018 0.000 1.271 65 E HN 0.713 nan 8.360 nan 0.000 0.397 66 D N 0.401 120.829 120.400 0.047 0.000 2.328 66 D HA -0.039 4.594 4.640 -0.011 0.000 0.221 66 D C 0.250 176.622 176.300 0.120 0.000 1.072 66 D CA -0.060 53.983 54.000 0.071 0.000 0.850 66 D CB 0.310 41.145 40.800 0.058 0.000 0.922 66 D HN 0.125 nan 8.370 nan 0.000 0.516 67 K N -0.268 120.242 120.400 0.184 0.000 3.230 67 K HA -0.122 4.192 4.320 -0.011 0.000 0.285 67 K C -0.473 176.391 176.600 0.440 0.000 1.196 67 K CA 0.665 57.161 56.287 0.348 0.000 0.838 67 K CB -1.607 31.016 32.500 0.205 0.000 1.262 67 K HN 0.352 nan 8.250 nan 0.000 0.492 68 K N 0.147 120.731 120.400 0.306 0.000 2.532 68 K HA 0.484 4.797 4.320 -0.011 0.000 0.265 68 K C -0.267 176.400 176.600 0.111 0.000 0.948 68 K CA -0.854 55.603 56.287 0.283 0.000 0.842 68 K CB 1.717 34.322 32.500 0.176 0.000 1.392 68 K HN -0.108 nan 8.250 nan 0.000 0.436 69 I N 3.126 123.793 120.570 0.162 0.000 2.328 69 I HA 0.118 4.282 4.170 -0.011 0.000 0.287 69 I C 0.213 176.488 176.117 0.264 0.000 1.012 69 I CA -0.722 60.645 61.300 0.112 0.000 1.195 69 I CB 0.849 38.938 38.000 0.148 0.000 1.350 69 I HN 0.611 nan 8.210 nan 0.000 0.464 70 D N 4.436 124.970 120.400 0.223 0.000 2.466 70 D HA 0.095 4.728 4.640 -0.011 0.000 0.262 70 D C 0.985 177.454 176.300 0.282 0.000 1.177 70 D CA -0.482 53.706 54.000 0.314 0.000 1.035 70 D CB 0.715 41.637 40.800 0.203 0.000 1.105 70 D HN 0.308 nan 8.370 nan 0.000 0.551 71 F N 0.363 120.313 119.950 0.000 0.000 2.134 71 F HA -0.165 4.356 4.527 -0.011 0.000 0.299 71 F C 2.452 178.171 175.800 -0.135 0.000 1.097 71 F CA 2.050 59.771 58.000 -0.465 0.000 1.264 71 F CB -0.513 38.151 39.000 -0.560 0.000 1.001 71 F HN 0.407 nan 8.300 nan 0.000 0.479 72 S N -0.358 115.331 115.700 -0.018 0.000 2.383 72 S HA -0.249 4.214 4.470 -0.011 0.000 0.229 72 S C 1.815 176.343 174.600 -0.120 0.000 1.030 72 S CA 1.594 59.746 58.200 -0.081 0.000 1.002 72 S CB -0.836 62.368 63.200 0.007 0.000 0.829 72 S HN 0.636 nan 8.310 nan 0.000 0.467 73 E N 0.166 120.336 120.200 -0.050 0.000 2.152 73 E HA 0.028 4.371 4.350 -0.011 0.000 0.192 73 E C 1.699 178.276 176.600 -0.039 0.000 0.983 73 E CA 0.959 57.329 56.400 -0.050 0.000 0.818 73 E CB -0.300 29.384 29.700 -0.028 0.000 0.758 73 E HN 0.658 nan 8.360 nan 0.000 0.467 74 F N 1.633 121.466 119.950 -0.196 0.000 2.102 74 F HA -0.173 4.347 4.527 -0.012 0.000 0.298 74 F C 1.818 177.412 175.800 -0.344 0.000 1.105 74 F CA 1.279 59.151 58.000 -0.213 0.000 1.239 74 F CB -0.108 38.771 39.000 -0.201 0.000 0.991 74 F HN -0.089 nan 8.300 nan 0.000 0.474 75 L N -0.644 120.271 121.223 -0.513 0.000 2.079 75 L HA -0.254 4.079 4.340 -0.011 0.000 0.210 75 L C 2.763 179.411 176.870 -0.370 0.000 1.081 75 L CA 1.620 56.138 54.840 -0.537 0.000 0.752 75 L CB -1.086 40.699 42.059 -0.457 0.000 0.896 75 L HN 0.254 nan 8.230 nan 0.000 0.433 76 S N 0.091 115.636 115.700 -0.257 0.000 2.382 76 S HA -0.176 4.287 4.470 -0.011 0.000 0.228 76 S C 1.898 176.378 174.600 -0.199 0.000 1.027 76 S CA 1.175 59.262 58.200 -0.188 0.000 0.991 76 S CB -0.175 62.946 63.200 -0.132 0.000 0.823 76 S HN 0.306 nan 8.310 nan 0.000 0.469 77 L N 1.782 122.867 121.223 -0.230 0.000 2.017 77 L HA 0.071 4.404 4.340 -0.011 0.000 0.208 77 L C 2.077 178.737 176.870 -0.349 0.000 1.073 77 L CA 1.784 56.488 54.840 -0.226 0.000 0.745 77 L CB -0.824 41.122 42.059 -0.188 0.000 0.894 77 L HN 0.381 nan 8.230 nan 0.000 0.432 78 L N -0.508 120.418 121.223 -0.495 0.000 2.131 78 L HA -0.131 4.203 4.340 -0.011 0.000 0.210 78 L C 2.523 179.197 176.870 -0.327 0.000 1.092 78 L CA 1.174 55.721 54.840 -0.488 0.000 0.759 78 L CB -1.439 40.295 42.059 -0.542 0.000 0.903 78 L HN 0.505 nan 8.230 nan 0.000 0.435 79 G N -0.401 108.240 108.800 -0.265 0.000 2.422 79 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.218 79 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.218 79 G C 1.144 175.966 174.900 -0.131 0.000 1.146 79 G CA 0.746 45.744 45.100 -0.170 0.000 0.769 79 G HN 0.296 nan 8.290 nan 0.000 0.547 80 D N 0.574 120.893 120.400 -0.135 0.000 2.117 80 D HA -0.041 4.593 4.640 -0.011 0.000 0.198 80 D C 2.553 178.796 176.300 -0.096 0.000 0.982 80 D CA 0.409 54.369 54.000 -0.067 0.000 0.828 80 D CB -0.118 40.676 40.800 -0.011 0.000 0.967 80 D HN 0.371 nan 8.370 nan 0.000 0.464 81 I N 1.080 121.480 120.570 -0.284 0.000 2.252 81 I HA -0.219 3.945 4.170 -0.011 0.000 0.245 81 I C 2.441 178.492 176.117 -0.109 0.000 1.102 81 I CA 0.926 61.933 61.300 -0.488 0.000 1.385 81 I CB -0.176 37.248 38.000 -0.960 0.000 1.064 81 I HN -0.085 nan 8.210 nan 0.000 0.414 82 A N 0.241 123.013 122.820 -0.079 0.000 1.930 82 A HA -0.176 4.138 4.320 -0.011 0.000 0.217 82 A C 2.369 180.020 177.584 0.113 0.000 1.175 82 A CA 2.249 54.319 52.037 0.055 0.000 0.627 82 A CB -0.981 17.998 19.000 -0.035 0.000 0.815 82 A HN 0.367 nan 8.150 nan 0.000 0.443 83 T N -0.400 114.184 114.554 0.051 0.000 2.821 83 T HA -0.128 4.215 4.350 -0.011 0.000 0.267 83 T C 1.639 176.408 174.700 0.115 0.000 1.046 83 T CA 1.669 63.824 62.100 0.092 0.000 1.139 83 T CB -0.365 68.526 68.868 0.040 0.000 0.871 83 T HN 0.666 nan 8.240 nan 0.000 0.454 84 D N -0.229 120.217 120.400 0.078 0.000 2.144 84 D HA -0.098 4.535 4.640 -0.011 0.000 0.199 84 D C 1.613 177.929 176.300 0.026 0.000 0.984 84 D CA 1.099 55.125 54.000 0.044 0.000 0.834 84 D CB -0.131 40.712 40.800 0.072 0.000 0.955 84 D HN 0.491 nan 8.370 nan 0.000 0.465 85 Y N -0.816 119.550 120.300 0.110 0.000 2.314 85 Y HA -0.102 4.440 4.550 -0.012 0.000 0.293 85 Y C 2.461 178.443 175.900 0.137 0.000 1.129 85 Y CA 1.440 59.607 58.100 0.111 0.000 1.201 85 Y CB -0.253 38.259 38.460 0.088 0.000 0.999 85 Y HN 0.236 nan 8.280 nan 0.000 0.541 86 H N 0.622 119.806 119.070 0.190 0.000 2.357 86 H HA -0.125 4.424 4.556 -0.011 0.000 0.301 86 H C 1.763 177.194 175.328 0.171 0.000 1.082 86 H CA 1.436 57.582 56.048 0.163 0.000 1.342 86 H CB 0.260 30.077 29.762 0.092 0.000 1.389 86 H HN 0.288 nan 8.280 nan 0.000 0.511 87 K N 0.360 120.762 120.400 0.003 0.000 2.057 87 K HA -0.155 4.159 4.320 -0.011 0.000 0.207 87 K C 2.432 179.036 176.600 0.007 0.000 1.049 87 K CA 1.447 57.697 56.287 -0.061 0.000 0.931 87 K CB -0.027 32.456 32.500 -0.027 0.000 0.714 87 K HN 0.473 nan 8.250 nan 0.000 0.440 88 Q N 0.348 120.171 119.800 0.038 0.000 2.135 88 Q HA -0.149 4.185 4.340 -0.011 0.000 0.204 88 Q C 2.197 178.231 176.000 0.057 0.000 0.981 88 Q CA 1.843 57.672 55.803 0.042 0.000 0.856 88 Q CB -0.148 28.623 28.738 0.055 0.000 0.902 88 Q HN 0.366 nan 8.270 nan 0.000 0.425 89 S N -0.303 115.449 115.700 0.087 0.000 2.474 89 S HA -0.140 4.324 4.470 -0.011 0.000 0.235 89 S C 1.343 175.896 174.600 -0.078 0.000 0.997 89 S CA 0.748 58.970 58.200 0.037 0.000 0.949 89 S CB -0.235 63.015 63.200 0.084 0.000 0.766 89 S HN 0.427 nan 8.310 nan 0.000 0.517 90 H N 0.629 119.635 119.070 -0.107 0.000 2.526 90 H HA 0.291 4.842 4.556 -0.009 0.000 0.274 90 H C 1.614 176.904 175.328 -0.063 0.000 0.999 90 H CA 0.408 56.392 56.048 -0.107 0.000 1.157 90 H CB 0.340 29.995 29.762 -0.178 0.000 1.407 90 H HN 0.654 nan 8.280 nan 0.000 0.568 91 G N 0.696 109.517 108.800 0.035 0.000 2.163 91 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.213 91 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.213 91 G C 0.483 175.389 174.900 0.010 0.000 0.991 91 G CA 0.045 45.153 45.100 0.013 0.000 0.653 91 G HN 0.593 nan 8.290 nan 0.000 0.518 92 A N 0.193 123.019 122.820 0.012 0.000 2.386 92 A HA 0.859 5.172 4.320 -0.011 0.000 0.248 92 A C 1.114 178.690 177.584 -0.014 0.000 1.082 92 A CA 0.975 53.009 52.037 -0.006 0.000 0.789 92 A CB 0.404 19.396 19.000 -0.013 0.000 1.025 92 A HN 2.094 nan 8.150 nan 0.000 0.490 93 A N 2.165 124.971 122.820 -0.023 0.000 2.406 93 A HA 0.562 4.875 4.320 -0.011 0.000 0.243 93 A C -2.322 175.228 177.584 -0.057 0.000 1.082 93 A CA -1.127 50.889 52.037 -0.035 0.000 0.786 93 A CB -0.684 18.294 19.000 -0.036 0.000 1.029 93 A HN 0.625 nan 8.150 nan 0.000 0.495 94 P HA 0.175 nan 4.420 nan 0.000 0.269 94 P C 0.146 177.346 177.300 -0.166 0.000 1.209 94 P CA 0.297 63.310 63.100 -0.145 0.000 0.776 94 P CB 0.301 31.901 31.700 -0.167 0.000 0.876 95 c N 1.998 120.475 118.600 -0.205 0.000 4.454 95 c HA -0.121 4.442 4.570 -0.011 0.000 0.301 95 c C 0.986 175.028 174.090 -0.080 0.000 1.366 95 c CA 0.909 57.117 56.329 -0.201 0.000 2.016 95 c CB -2.788 39.527 42.510 -0.324 0.000 1.253 95 c HN 0.815 nan 8.230 nan 0.000 0.770 96 S N 0.000 115.670 115.700 -0.050 0.000 2.498 96 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 96 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 96 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517