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 3lo3_1_E DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 0.000 174.610 174.600 0.017 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 0 N N 0.914 119.624 118.700 0.018 0.000 2.466 0 N HA 0.708 5.449 4.740 0.001 0.000 0.294 0 N C -0.212 175.314 175.510 0.026 0.000 1.129 0 N CA 0.036 53.096 53.050 0.017 0.000 0.931 0 N CB 1.716 40.209 38.487 0.010 0.000 1.193 0 N HN 0.802 nan 8.380 nan 0.000 0.500 1 A N 1.850 124.685 122.820 0.025 0.000 3.258 1 A HA 0.189 4.510 4.320 0.001 0.000 0.275 1 A C 0.605 178.203 177.584 0.023 0.000 1.452 1 A CA -0.475 51.583 52.037 0.035 0.000 1.120 1 A CB -1.449 17.571 19.000 0.034 0.000 1.107 1 A HN 0.732 nan 8.150 nan 0.000 0.651 2 T N 0.337 114.891 114.554 -0.001 0.000 2.923 2 T HA 0.321 4.672 4.350 0.001 0.000 0.320 2 T C 0.343 174.952 174.700 -0.152 0.000 1.074 2 T CA 0.763 62.797 62.100 -0.110 0.000 1.131 2 T CB 0.201 68.952 68.868 -0.194 0.000 1.058 2 T HN 1.228 nan 8.240 nan 0.000 0.535 3 A N 3.155 125.814 122.820 -0.267 0.000 2.387 3 A HA 0.813 5.133 4.320 0.001 0.000 0.303 3 A C -1.661 175.701 177.584 -0.370 0.000 1.145 3 A CA -0.878 51.072 52.037 -0.144 0.000 0.801 3 A CB 1.281 20.289 19.000 0.013 0.000 1.342 3 A HN 0.889 nan 8.150 nan 0.000 0.440 4 Y N -0.895 119.495 120.300 0.149 0.000 2.504 4 Y HA 0.587 5.138 4.550 0.001 0.000 0.344 4 Y C -0.438 175.552 175.900 0.149 0.000 1.023 4 Y CA -0.468 57.724 58.100 0.153 0.000 1.020 4 Y CB 2.094 40.596 38.460 0.071 0.000 1.282 4 Y HN 0.509 nan 8.280 nan 0.000 0.454 5 I N 4.377 125.143 120.570 0.326 0.000 2.389 5 I HA 0.431 4.601 4.170 0.001 0.000 0.288 5 I C -0.839 175.367 176.117 0.149 0.000 0.999 5 I CA -0.585 60.860 61.300 0.242 0.000 1.129 5 I CB 1.420 39.617 38.000 0.328 0.000 1.288 5 I HN 0.454 nan 8.210 nan 0.000 0.444 6 I N 6.832 127.452 120.570 0.084 0.000 2.336 6 I HA 0.347 4.518 4.170 0.001 0.000 0.292 6 I C -0.387 175.671 176.117 -0.098 0.000 0.991 6 I CA -0.721 60.584 61.300 0.007 0.000 1.227 6 I CB 1.671 39.681 38.000 0.017 0.000 1.366 6 I HN 0.186 nan 8.210 nan 0.000 0.466 7 V N 5.002 124.809 119.914 -0.179 0.000 2.483 7 V HA 0.664 4.785 4.120 0.001 0.000 0.295 7 V C 0.462 176.488 176.094 -0.113 0.000 1.035 7 V CA -0.531 61.574 62.300 -0.326 0.000 0.896 7 V CB 1.684 33.187 31.823 -0.534 0.000 0.986 7 V HN 0.889 nan 8.190 nan 0.000 0.447 8 G N 5.491 114.238 108.800 -0.088 0.000 2.557 8 G HA2 0.680 4.640 3.960 0.001 0.000 0.310 8 G HA3 0.680 4.640 3.960 0.001 0.000 0.310 8 G C -1.009 173.586 174.900 -0.508 0.000 1.328 8 G CA -0.348 44.771 45.100 0.032 0.000 0.945 8 G HN 0.584 nan 8.290 nan 0.000 0.494 9 L N -0.017 120.989 121.223 -0.362 0.000 2.303 9 L HA 0.973 5.313 4.340 0.001 0.000 0.256 9 L C -0.816 176.004 176.870 -0.083 0.000 1.034 9 L CA -1.155 53.444 54.840 -0.401 0.000 0.832 9 L CB 1.003 42.987 42.059 -0.124 0.000 1.403 9 L HN 0.303 nan 8.230 nan 0.000 0.419 10 T N 1.178 115.767 114.554 0.058 0.000 3.170 10 T HA 0.506 4.856 4.350 0.001 0.000 0.315 10 T C -2.736 172.017 174.700 0.089 0.000 0.967 10 T CA -0.569 61.626 62.100 0.158 0.000 1.024 10 T CB 1.809 70.833 68.868 0.259 0.000 1.018 10 T HN 0.510 nan 8.240 nan 0.000 0.449 11 P HA 0.282 nan 4.420 nan 0.000 0.268 11 P C 0.323 177.649 177.300 0.043 0.000 1.208 11 P CA -0.197 62.936 63.100 0.054 0.000 0.777 11 P CB 1.125 32.857 31.700 0.053 0.000 0.875 12 K N 0.217 120.637 120.400 0.034 0.000 2.509 12 K HA 0.122 4.442 4.320 0.001 0.000 0.205 12 K C -0.007 176.606 176.600 0.021 0.000 1.336 12 K CA 0.065 56.366 56.287 0.024 0.000 0.912 12 K CB 0.387 32.897 32.500 0.017 0.000 1.568 12 K HN 0.403 nan 8.250 nan 0.000 0.475 13 D N 0.670 121.083 120.400 0.022 0.000 2.453 13 D HA 0.302 4.943 4.640 0.001 0.000 0.238 13 D C 0.324 176.642 176.300 0.030 0.000 1.088 13 D CA -0.138 53.874 54.000 0.021 0.000 0.854 13 D CB 1.869 42.677 40.800 0.013 0.000 1.076 13 D HN 0.199 nan 8.370 nan 0.000 0.533 14 A N 4.112 126.950 122.820 0.031 0.000 1.940 14 A HA -0.195 4.126 4.320 0.001 0.000 0.219 14 A C 1.871 179.479 177.584 0.041 0.000 1.176 14 A CA 1.562 53.622 52.037 0.038 0.000 0.631 14 A CB -0.356 18.664 19.000 0.032 0.000 0.814 14 A HN 0.746 nan 8.150 nan 0.000 0.446 15 E N -0.385 119.835 120.200 0.033 0.000 2.023 15 E HA -0.278 4.073 4.350 0.001 0.000 0.196 15 E C 1.990 178.616 176.600 0.043 0.000 1.003 15 E CA 1.723 58.143 56.400 0.033 0.000 0.809 15 E CB -0.105 29.609 29.700 0.023 0.000 0.755 15 E HN 0.395 nan 8.360 nan 0.000 0.449 16 K N 0.642 121.066 120.400 0.040 0.000 2.057 16 K HA -0.048 4.273 4.320 0.001 0.000 0.207 16 K C 2.089 178.743 176.600 0.089 0.000 1.049 16 K CA 0.718 57.034 56.287 0.048 0.000 0.931 16 K CB -0.416 32.096 32.500 0.021 0.000 0.714 16 K HN 0.174 nan 8.250 nan 0.000 0.440 17 L N 0.690 121.966 121.223 0.089 0.000 2.042 17 L HA -0.293 4.047 4.340 0.001 0.000 0.210 17 L C 2.598 179.568 176.870 0.168 0.000 1.076 17 L CA 1.710 56.634 54.840 0.141 0.000 0.749 17 L CB -0.356 41.767 42.059 0.107 0.000 0.893 17 L HN 0.443 nan 8.230 nan 0.000 0.432 18 Q N -0.396 119.468 119.800 0.107 0.000 2.061 18 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 18 Q C 2.083 178.134 176.000 0.084 0.000 0.984 18 Q CA 1.956 57.809 55.803 0.083 0.000 0.846 18 Q CB -0.044 28.728 28.738 0.056 0.000 0.902 18 Q HN 0.587 nan 8.270 nan 0.000 0.421 19 Q N -0.867 118.986 119.800 0.090 0.000 2.124 19 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 19 Q C 1.866 177.936 176.000 0.116 0.000 0.977 19 Q CA 1.541 57.393 55.803 0.081 0.000 0.850 19 Q CB -0.268 28.511 28.738 0.068 0.000 0.901 19 Q HN 0.489 nan 8.270 nan 0.000 0.429 20 Y N 0.982 121.301 120.300 0.032 0.000 2.133 20 Y HA -0.090 4.462 4.550 0.003 0.000 0.287 20 Y C 2.297 178.247 175.900 0.083 0.000 1.134 20 Y CA 1.698 59.826 58.100 0.047 0.000 1.133 20 Y CB -0.798 37.693 38.460 0.051 0.000 0.987 20 Y HN 0.046 nan 8.280 nan 0.000 0.502 21 G N -0.004 108.786 108.800 -0.016 0.000 2.485 21 G HA2 -0.303 3.658 3.960 0.001 0.000 0.221 21 G HA3 -0.303 3.658 3.960 0.001 0.000 0.221 21 G C 1.721 176.574 174.900 -0.079 0.000 1.115 21 G CA 1.110 46.159 45.100 -0.085 0.000 0.751 21 G HN 0.649 nan 8.290 nan 0.000 0.567 22 A N 0.531 123.330 122.820 -0.034 0.000 1.898 22 A HA 0.156 4.477 4.320 0.001 0.000 0.214 22 A C 2.410 179.980 177.584 -0.023 0.000 1.183 22 A CA 1.399 53.427 52.037 -0.015 0.000 0.622 22 A CB -0.168 18.836 19.000 0.008 0.000 0.824 22 A HN 0.258 nan 8.150 nan 0.000 0.444 23 R N -0.669 119.811 120.500 -0.034 0.000 2.299 23 R HA 0.162 4.503 4.340 0.001 0.000 0.197 23 R C 1.574 177.874 176.300 0.000 0.000 0.971 23 R CA 0.589 56.683 56.100 -0.010 0.000 1.030 23 R CB -0.367 29.937 30.300 0.007 0.000 0.932 23 R HN 0.366 nan 8.270 nan 0.000 0.477 24 V N 0.203 120.076 119.914 -0.068 0.000 2.323 24 V HA -0.173 3.948 4.120 0.001 0.000 0.244 24 V C 2.248 178.424 176.094 0.136 0.000 1.041 24 V CA 1.919 64.230 62.300 0.019 0.000 1.025 24 V CB -0.637 31.102 31.823 -0.140 0.000 0.656 24 V HN 0.386 nan 8.190 nan 0.000 0.451 25 A N 1.084 123.938 122.820 0.057 0.000 1.892 25 A HA -0.270 4.051 4.320 0.001 0.000 0.218 25 A C 2.544 180.181 177.584 0.089 0.000 1.188 25 A CA 2.623 54.691 52.037 0.051 0.000 0.631 25 A CB -1.034 17.971 19.000 0.009 0.000 0.822 25 A HN 0.715 nan 8.150 nan 0.000 0.447 26 S N -0.141 115.612 115.700 0.088 0.000 2.423 26 S HA -0.240 4.230 4.470 0.001 0.000 0.238 26 S C 1.861 176.562 174.600 0.169 0.000 1.028 26 S CA 2.241 60.500 58.200 0.098 0.000 1.000 26 S CB -1.500 61.747 63.200 0.078 0.000 0.797 26 S HN 0.930 nan 8.310 nan 0.000 0.487 27 T N 0.179 114.891 114.554 0.264 0.000 2.978 27 T HA 0.221 4.572 4.350 0.001 0.000 0.262 27 T C 1.793 176.840 174.700 0.579 0.000 1.063 27 T CA 0.575 62.936 62.100 0.435 0.000 1.140 27 T CB -0.682 68.494 68.868 0.514 0.000 0.886 27 T HN 0.389 nan 8.240 nan 0.000 0.470 28 L N 1.113 122.551 121.223 0.357 0.000 2.083 28 L HA 0.008 4.348 4.340 0.001 0.000 0.209 28 L C 3.360 180.312 176.870 0.136 0.000 1.083 28 L CA 1.148 56.040 54.840 0.086 0.000 0.752 28 L CB -0.925 41.038 42.059 -0.160 0.000 0.899 28 L HN 0.397 nan 8.230 nan 0.000 0.433 29 A N 0.712 123.599 122.820 0.112 0.000 1.869 29 A HA -0.344 3.976 4.320 0.001 0.000 0.218 29 A C 2.379 179.984 177.584 0.035 0.000 1.203 29 A CA 2.514 54.581 52.037 0.050 0.000 0.638 29 A CB -0.687 18.336 19.000 0.038 0.000 0.831 29 A HN 0.395 nan 8.150 nan 0.000 0.450 30 K N -1.915 118.498 120.400 0.022 0.000 2.160 30 K HA -0.195 4.126 4.320 0.001 0.000 0.206 30 K C 1.155 177.521 176.600 -0.390 0.000 1.047 30 K CA 1.964 58.096 56.287 -0.258 0.000 0.930 30 K CB -0.271 31.938 32.500 -0.485 0.000 0.720 30 K HN 0.648 nan 8.250 nan 0.000 0.450 31 Y N -0.466 119.944 120.300 0.184 0.000 2.467 31 Y HA 0.263 4.815 4.550 0.002 0.000 0.250 31 Y C 0.411 176.421 175.900 0.183 0.000 1.155 31 Y CA -0.111 58.128 58.100 0.231 0.000 1.249 31 Y CB 0.915 39.605 38.460 0.382 0.000 1.146 31 Y HN -0.084 nan 8.280 nan 0.000 0.524 32 S N 0.129 115.913 115.700 0.140 0.000 3.748 32 S HA -0.141 4.330 4.470 0.001 0.000 0.329 32 S C 0.681 175.186 174.600 -0.158 0.000 1.104 32 S CA 0.236 58.440 58.200 0.005 0.000 0.954 32 S CB -1.531 61.686 63.200 0.029 0.000 0.910 32 S HN 0.736 nan 8.310 nan 0.000 0.494 33 G N 0.161 108.752 108.800 -0.349 0.000 2.476 33 G HA2 0.598 4.558 3.960 0.001 0.000 0.286 33 G HA3 0.598 4.558 3.960 0.001 0.000 0.286 33 G C -0.421 174.073 174.900 -0.677 0.000 1.177 33 G CA -0.420 44.019 45.100 -1.101 0.000 0.870 33 G HN 0.389 nan 8.290 nan 0.000 0.528 34 E N -0.476 119.311 120.200 -0.688 0.000 2.383 34 E HA 0.320 4.670 4.350 0.001 0.000 0.275 34 E C -1.164 175.229 176.600 -0.345 0.000 0.918 34 E CA -0.854 55.310 56.400 -0.393 0.000 0.764 34 E CB 2.893 32.435 29.700 -0.264 0.000 1.252 34 E HN 0.232 nan 8.360 nan 0.000 0.449 35 V N 3.495 123.276 119.914 -0.220 0.000 2.427 35 V HA 0.035 4.155 4.120 0.001 0.000 0.268 35 V C 1.010 177.043 176.094 -0.102 0.000 1.046 35 V CA 0.299 62.511 62.300 -0.146 0.000 0.970 35 V CB 0.617 32.382 31.823 -0.097 0.000 1.001 35 V HN 0.634 nan 8.190 nan 0.000 0.476 36 L N 5.671 126.850 121.223 -0.074 0.000 2.554 36 L HA 0.571 4.912 4.340 0.001 0.000 0.225 36 L C 0.150 177.003 176.870 -0.028 0.000 1.104 36 L CA 0.657 55.475 54.840 -0.037 0.000 0.866 36 L CB 0.962 43.028 42.059 0.013 0.000 1.047 36 L HN 0.496 nan 8.230 nan 0.000 0.468 37 V N 0.337 120.232 119.914 -0.033 0.000 3.088 37 V HA 0.339 4.460 4.120 0.001 0.000 0.272 37 V C -1.810 174.268 176.094 -0.027 0.000 1.611 37 V CA -0.812 61.470 62.300 -0.029 0.000 0.990 37 V CB 2.353 34.157 31.823 -0.031 0.000 1.234 37 V HN 0.336 nan 8.190 nan 0.000 0.453 38 K N 2.948 123.336 120.400 -0.019 0.000 2.523 38 K HA 0.864 5.185 4.320 0.001 0.000 0.257 38 K C -0.674 175.925 176.600 -0.003 0.000 0.932 38 K CA 0.290 56.572 56.287 -0.009 0.000 0.812 38 K CB 2.258 34.755 32.500 -0.005 0.000 1.326 38 K HN 1.759 nan 8.250 nan 0.000 0.433 39 G N 0.908 109.712 108.800 0.007 0.000 2.347 39 G HA2 0.192 4.153 3.960 0.001 0.000 0.303 39 G HA3 0.192 4.153 3.960 0.001 0.000 0.303 39 G C -1.361 173.553 174.900 0.023 0.000 1.481 39 G CA -0.449 44.658 45.100 0.011 0.000 0.914 39 G HN 0.722 nan 8.290 nan 0.000 0.638 40 S N -1.232 114.485 115.700 0.029 0.000 2.652 40 S HA 0.763 5.234 4.470 0.001 0.000 0.270 40 S C 0.051 174.673 174.600 0.036 0.000 1.243 40 S CA -0.705 57.525 58.200 0.049 0.000 0.999 40 S CB 1.876 65.106 63.200 0.050 0.000 0.973 40 S HN 1.232 nan 8.310 nan 0.000 0.544 41 V N 1.630 121.582 119.914 0.062 0.000 2.439 41 V HA 0.395 4.515 4.120 0.001 0.000 0.282 41 V C 0.262 176.375 176.094 0.031 0.000 1.039 41 V CA -0.529 61.790 62.300 0.031 0.000 0.913 41 V CB 1.156 33.022 31.823 0.072 0.000 0.983 41 V HN 1.011 nan 8.190 nan 0.000 0.460 42 E N 3.664 123.866 120.200 0.003 0.000 2.109 42 E HA 0.322 4.672 4.350 0.001 0.000 0.278 42 E C -0.507 176.094 176.600 0.001 0.000 0.954 42 E CA -0.778 55.628 56.400 0.009 0.000 0.779 42 E CB 1.141 30.843 29.700 0.003 0.000 1.093 42 E HN 0.618 nan 8.360 nan 0.000 0.401 43 Q N 4.177 123.990 119.800 0.021 0.000 2.281 43 Q HA 0.113 4.454 4.340 0.001 0.000 0.267 43 Q C -0.042 175.968 176.000 0.017 0.000 1.053 43 Q CA 0.486 56.301 55.803 0.021 0.000 0.905 43 Q CB 0.875 29.638 28.738 0.041 0.000 1.195 43 Q HN 0.817 nan 8.270 nan 0.000 0.398 44 L N 2.321 123.557 121.223 0.021 0.000 2.316 44 L HA 0.230 4.571 4.340 0.001 0.000 0.207 44 L C 0.644 177.577 176.870 0.105 0.000 1.070 44 L CA 0.140 55.006 54.840 0.044 0.000 0.820 44 L CB 0.283 42.360 42.059 0.030 0.000 0.992 44 L HN 0.642 nan 8.230 nan 0.000 0.466 45 H N -0.694 118.373 119.070 -0.005 0.000 2.954 45 H HA 0.413 4.970 4.556 0.001 0.000 0.361 45 H C -0.128 175.209 175.328 0.016 0.000 1.122 45 H CA 0.380 56.430 56.048 0.003 0.000 1.217 45 H CB 1.885 31.645 29.762 -0.002 0.000 1.776 45 H HN 0.212 nan 8.280 nan 0.000 0.533 46 G N 3.554 111.939 108.800 -0.691 0.000 2.512 46 G HA2 -0.213 3.748 3.960 0.001 0.000 0.240 46 G HA3 -0.213 3.748 3.960 0.001 0.000 0.240 46 G C -1.366 173.446 174.900 -0.146 0.000 1.246 46 G CA -0.055 44.765 45.100 -0.466 0.000 0.919 46 G HN 0.664 nan 8.290 nan 0.000 0.577 47 K N -1.104 119.272 120.400 -0.041 0.000 2.464 47 K HA 0.756 5.076 4.320 0.001 0.000 0.253 47 K C -1.363 175.325 176.600 0.146 0.000 0.933 47 K CA -0.461 55.845 56.287 0.031 0.000 0.801 47 K CB 2.195 34.690 32.500 -0.008 0.000 1.271 47 K HN 0.802 nan 8.250 nan 0.000 0.430 48 F N 1.210 121.144 119.950 -0.026 0.000 2.573 48 F HA 0.318 4.846 4.527 0.002 0.000 0.316 48 F C -0.573 175.209 175.800 -0.030 0.000 1.148 48 F CA -0.517 57.481 58.000 -0.003 0.000 0.940 48 F CB 1.893 40.907 39.000 0.023 0.000 1.214 48 F HN 0.598 nan 8.300 nan 0.000 0.448 49 E N 5.312 125.157 120.200 -0.592 0.000 2.354 49 E HA 0.172 4.523 4.350 0.001 0.000 0.252 49 E C -0.886 175.138 176.600 -0.959 0.000 1.330 49 E CA -0.028 56.017 56.400 -0.592 0.000 1.658 49 E CB -0.052 29.363 29.700 -0.475 0.000 1.460 49 E HN 0.422 nan 8.360 nan 0.000 0.435 50 H N -0.702 117.918 119.070 -0.751 0.000 3.037 50 H HA 0.210 4.767 4.556 0.002 0.000 0.355 50 H C 0.464 175.747 175.328 -0.074 0.000 1.263 50 H CA -0.725 55.027 56.048 -0.494 0.000 1.129 50 H CB 1.465 30.816 29.762 -0.685 0.000 1.861 50 H HN -0.076 nan 8.280 nan 0.000 0.546 51 K N 0.338 120.860 120.400 0.204 0.000 2.166 51 K HA 0.332 4.653 4.320 0.001 0.000 0.201 51 K C 0.708 177.441 176.600 0.221 0.000 1.052 51 K CA 0.503 56.898 56.287 0.181 0.000 0.969 51 K CB 0.725 33.294 32.500 0.116 0.000 0.761 51 K HN 0.477 nan 8.250 nan 0.000 0.459 52 A N 0.965 123.925 122.820 0.233 0.000 2.485 52 A HA 0.596 4.917 4.320 0.001 0.000 0.292 52 A C -1.190 176.511 177.584 0.195 0.000 1.147 52 A CA -0.651 51.490 52.037 0.173 0.000 0.750 52 A CB 1.624 20.682 19.000 0.097 0.000 1.331 52 A HN 0.020 nan 8.150 nan 0.000 0.419 53 Q N 0.016 119.868 119.800 0.087 0.000 2.372 53 Q HA 0.604 4.945 4.340 0.001 0.000 0.273 53 Q C -1.490 174.507 176.000 -0.005 0.000 1.078 53 Q CA -0.726 55.098 55.803 0.035 0.000 0.806 53 Q CB 2.498 31.204 28.738 -0.053 0.000 1.332 53 Q HN 0.512 nan 8.270 nan 0.000 0.435 54 V N 2.693 122.590 119.914 -0.030 0.000 2.769 54 V HA 0.588 4.708 4.120 0.001 0.000 0.312 54 V C -0.370 175.697 176.094 -0.044 0.000 1.061 54 V CA -0.721 61.558 62.300 -0.034 0.000 0.931 54 V CB 2.107 33.916 31.823 -0.024 0.000 1.010 54 V HN 0.624 nan 8.190 nan 0.000 0.433 55 I N 4.736 125.289 120.570 -0.028 0.000 2.410 55 I HA 0.380 4.551 4.170 0.001 0.000 0.286 55 I C -1.221 174.897 176.117 0.001 0.000 1.009 55 I CA -0.653 60.649 61.300 0.003 0.000 1.111 55 I CB 1.668 39.673 38.000 0.008 0.000 1.262 55 I HN 0.225 nan 8.210 nan 0.000 0.443 56 L N 5.825 127.057 121.223 0.015 0.000 2.289 56 L HA 0.417 4.758 4.340 0.001 0.000 0.285 56 L C 0.150 176.971 176.870 -0.082 0.000 1.049 56 L CA -0.311 54.460 54.840 -0.115 0.000 0.804 56 L CB 1.073 43.043 42.059 -0.148 0.000 1.195 56 L HN 0.625 nan 8.230 nan 0.000 0.428 57 E N 2.685 122.689 120.200 -0.328 0.000 2.156 57 E HA 0.560 4.911 4.350 0.001 0.000 0.279 57 E C -1.500 174.696 176.600 -0.673 0.000 0.965 57 E CA -0.316 55.855 56.400 -0.383 0.000 0.789 57 E CB 0.831 30.389 29.700 -0.236 0.000 1.098 57 E HN 0.339 nan 8.360 nan 0.000 0.397 58 F N 3.653 123.395 119.950 -0.346 0.000 2.593 58 F HA 0.376 4.904 4.527 0.001 0.000 0.320 58 F C -1.717 173.958 175.800 -0.208 0.000 1.060 58 F CA -2.242 55.627 58.000 -0.219 0.000 0.940 58 F CB 1.876 40.793 39.000 -0.138 0.000 1.268 58 F HN 0.423 nan 8.300 nan 0.000 0.475 59 P HA 0.045 nan 4.420 nan 0.000 0.237 59 P C -0.725 176.597 177.300 0.036 0.000 1.178 59 P CA 0.638 63.753 63.100 0.024 0.000 0.766 59 P CB 0.238 31.965 31.700 0.045 0.000 0.876 60 S N -3.219 112.523 115.700 0.069 0.000 2.614 60 S HA 0.278 4.749 4.470 0.001 0.000 0.280 60 S C 0.543 175.171 174.600 0.048 0.000 1.111 60 S CA -0.995 57.235 58.200 0.049 0.000 0.847 60 S CB 1.080 64.313 63.200 0.055 0.000 1.079 60 S HN -0.133 nan 8.310 nan 0.000 0.452 61 R N 1.227 121.747 120.500 0.034 0.000 2.105 61 R HA -0.174 4.167 4.340 0.001 0.000 0.239 61 R C 2.064 178.388 176.300 0.040 0.000 1.135 61 R CA 2.296 58.415 56.100 0.031 0.000 0.967 61 R CB -0.460 29.858 30.300 0.029 0.000 0.861 61 R HN 0.920 nan 8.270 nan 0.000 0.442 62 E N -0.094 120.134 120.200 0.048 0.000 2.051 62 E HA -0.206 4.145 4.350 0.001 0.000 0.192 62 E C 1.179 177.854 176.600 0.124 0.000 0.991 62 E CA 1.468 57.914 56.400 0.078 0.000 0.799 62 E CB -0.280 29.457 29.700 0.062 0.000 0.748 62 E HN 0.286 nan 8.360 nan 0.000 0.449 63 D N 1.264 121.738 120.400 0.123 0.000 2.117 63 D HA -0.093 4.548 4.640 0.001 0.000 0.198 63 D C 2.111 178.357 176.300 -0.090 0.000 0.982 63 D CA 1.623 55.743 54.000 0.199 0.000 0.828 63 D CB -0.374 40.607 40.800 0.301 0.000 0.967 63 D HN 0.356 nan 8.370 nan 0.000 0.464 64 A N 0.329 122.900 122.820 -0.416 0.000 1.917 64 A HA -0.251 4.070 4.320 0.001 0.000 0.219 64 A C 2.196 179.497 177.584 -0.472 0.000 1.182 64 A CA 1.514 52.833 52.037 -1.198 0.000 0.633 64 A CB -1.074 17.530 19.000 -0.660 0.000 0.819 64 A HN 0.393 nan 8.150 nan 0.000 0.448 65 Y N 0.832 120.997 120.300 -0.224 0.000 2.286 65 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 65 Y C 2.024 177.930 175.900 0.011 0.000 1.124 65 Y CA 1.762 59.835 58.100 -0.045 0.000 1.178 65 Y CB -0.040 38.431 38.460 0.018 0.000 1.010 65 Y HN 0.321 nan 8.280 nan 0.000 0.536 66 N N -0.406 118.352 118.700 0.096 0.000 2.396 66 N HA -0.170 4.570 4.740 0.001 0.000 0.180 66 N C 1.336 176.496 175.510 -0.583 0.000 1.028 66 N CA 1.170 54.196 53.050 -0.039 0.000 0.893 66 N CB -0.812 37.776 38.487 0.168 0.000 0.967 66 N HN 0.638 nan 8.380 nan 0.000 0.440 67 W N 1.083 121.824 121.300 -0.933 0.000 2.378 67 W HA -0.169 4.492 4.660 0.001 0.000 0.313 67 W C 2.178 178.339 176.519 -0.597 0.000 1.197 67 W CA 1.014 57.737 57.345 -1.037 0.000 1.304 67 W CB -0.900 28.241 29.460 -0.533 0.000 1.148 67 W HN 0.052 nan 8.180 nan 0.000 0.494 68 Y N 0.304 120.114 120.300 -0.816 0.000 2.333 68 Y HA -0.235 4.315 4.550 0.001 0.000 0.290 68 Y C 1.764 177.153 175.900 -0.851 0.000 1.144 68 Y CA 2.578 60.002 58.100 -1.128 0.000 1.228 68 Y CB -0.582 37.372 38.460 -0.843 0.000 0.985 68 Y HN 0.104 nan 8.280 nan 0.000 0.542 69 H N -1.237 117.588 119.070 -0.407 0.000 2.586 69 H HA 0.207 4.763 4.556 0.000 0.000 0.273 69 H C 0.964 176.154 175.328 -0.229 0.000 0.997 69 H CA 0.223 56.095 56.048 -0.293 0.000 1.177 69 H CB 0.000 29.613 29.762 -0.249 0.000 1.471 69 H HN 0.114 nan 8.280 nan 0.000 0.538 70 S N 0.049 115.614 115.700 -0.225 0.000 2.569 70 S HA -0.076 4.394 4.470 0.001 0.000 0.274 70 S C 1.432 176.010 174.600 -0.036 0.000 1.353 70 S CA -0.390 57.762 58.200 -0.080 0.000 1.023 70 S CB 1.443 64.593 63.200 -0.084 0.000 0.876 70 S HN 0.455 nan 8.310 nan 0.000 0.540 71 E N 0.929 121.152 120.200 0.038 0.000 2.017 71 E HA -0.226 4.125 4.350 0.001 0.000 0.193 71 E C 1.979 178.570 176.600 -0.016 0.000 0.997 71 E CA 1.543 57.947 56.400 0.007 0.000 0.804 71 E CB -0.274 29.447 29.700 0.035 0.000 0.757 71 E HN 0.941 nan 8.360 nan 0.000 0.448 72 E N -0.658 119.566 120.200 0.040 0.000 2.219 72 E HA -0.238 4.112 4.350 0.001 0.000 0.198 72 E C 1.793 178.390 176.600 -0.004 0.000 0.998 72 E CA 1.110 57.535 56.400 0.042 0.000 0.818 72 E CB -0.069 29.702 29.700 0.118 0.000 0.741 72 E HN 0.279 nan 8.360 nan 0.000 0.477 73 Y N 0.414 120.588 120.300 -0.210 0.000 2.347 73 Y HA -0.000 4.550 4.550 0.000 0.000 0.294 73 Y C 2.132 177.793 175.900 -0.399 0.000 1.117 73 Y CA 0.803 58.679 58.100 -0.374 0.000 1.184 73 Y CB 0.164 38.153 38.460 -0.785 0.000 1.047 73 Y HN -0.049 nan 8.280 nan 0.000 0.546 74 Q N 0.237 119.767 119.800 -0.450 0.000 2.234 74 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 74 Q C 2.267 178.018 176.000 -0.415 0.000 0.980 74 Q CA 1.249 56.761 55.803 -0.485 0.000 0.869 74 Q CB -0.543 28.032 28.738 -0.272 0.000 0.912 74 Q HN 0.592 nan 8.270 nan 0.000 0.436 75 A N 0.045 122.682 122.820 -0.304 0.000 2.216 75 A HA -0.074 4.247 4.320 0.001 0.000 0.214 75 A C 1.637 179.089 177.584 -0.220 0.000 1.160 75 A CA 0.694 52.607 52.037 -0.207 0.000 0.725 75 A CB -0.032 18.894 19.000 -0.122 0.000 0.784 75 A HN 0.184 nan 8.150 nan 0.000 0.472 76 L N -0.945 120.070 121.223 -0.348 0.000 2.463 76 L HA 0.209 4.549 4.340 0.001 0.000 0.219 76 L C 2.105 178.804 176.870 -0.285 0.000 1.088 76 L CA 0.552 55.256 54.840 -0.226 0.000 0.849 76 L CB -1.154 40.829 42.059 -0.126 0.000 1.012 76 L HN 0.339 nan 8.230 nan 0.000 0.468 77 I N 0.411 120.700 120.570 -0.468 0.000 2.127 77 I HA -0.369 3.801 4.170 0.001 0.000 0.241 77 I C 2.728 178.670 176.117 -0.291 0.000 1.075 77 I CA 1.757 62.786 61.300 -0.452 0.000 1.334 77 I CB -0.320 37.398 38.000 -0.469 0.000 1.040 77 I HN 0.372 nan 8.210 nan 0.000 0.405 78 S N -0.013 115.557 115.700 -0.216 0.000 2.372 78 S HA -0.315 4.156 4.470 0.001 0.000 0.227 78 S C 2.098 176.621 174.600 -0.129 0.000 1.044 78 S CA 2.287 60.399 58.200 -0.147 0.000 1.050 78 S CB -1.214 61.919 63.200 -0.112 0.000 0.901 78 S HN 0.614 nan 8.310 nan 0.000 0.447 79 T N 0.642 115.123 114.554 -0.121 0.000 3.014 79 T HA 0.042 4.392 4.350 0.001 0.000 0.263 79 T C 1.949 176.568 174.700 -0.135 0.000 1.078 79 T CA 0.935 62.986 62.100 -0.083 0.000 1.135 79 T CB -0.512 68.342 68.868 -0.024 0.000 0.895 79 T HN 0.558 nan 8.240 nan 0.000 0.480 80 R N 0.759 121.086 120.500 -0.287 0.000 2.094 80 R HA -0.159 4.181 4.340 0.001 0.000 0.239 80 R C 1.720 177.825 176.300 -0.326 0.000 1.137 80 R CA 2.418 58.155 56.100 -0.606 0.000 0.943 80 R CB -0.602 29.076 30.300 -1.036 0.000 0.850 80 R HN 0.355 nan 8.270 nan 0.000 0.433 81 D N 0.540 120.804 120.400 -0.228 0.000 2.219 81 D HA -0.108 4.532 4.640 0.001 0.000 0.205 81 D C 2.004 178.256 176.300 -0.079 0.000 0.970 81 D CA 0.783 54.709 54.000 -0.124 0.000 0.851 81 D CB -0.081 40.658 40.800 -0.101 0.000 0.943 81 D HN 0.315 nan 8.370 nan 0.000 0.488 82 L N 0.271 121.445 121.223 -0.081 0.000 2.046 82 L HA -0.003 4.338 4.340 0.001 0.000 0.208 82 L C 1.651 178.503 176.870 -0.029 0.000 1.077 82 L CA 0.905 55.718 54.840 -0.046 0.000 0.747 82 L CB -0.552 41.483 42.059 -0.039 0.000 0.896 82 L HN 0.016 nan 8.230 nan 0.000 0.432 86 S N 0.823 116.559 115.700 0.061 0.000 2.651 86 S HA 0.793 5.264 4.470 0.001 0.000 0.279 86 S C -1.208 173.438 174.600 0.077 0.000 1.148 86 S CA -0.949 57.212 58.200 -0.066 0.000 0.837 86 S CB 2.683 65.938 63.200 0.091 0.000 1.138 86 S HN 0.401 nan 8.310 nan 0.000 0.478 87 Q N 0.373 120.178 119.800 0.008 0.000 2.353 87 Q HA 0.633 4.973 4.340 0.001 0.000 0.268 87 Q C -1.899 174.196 176.000 0.157 0.000 1.045 87 Q CA -0.707 55.187 55.803 0.151 0.000 0.811 87 Q CB 1.337 30.156 28.738 0.134 0.000 1.305 87 Q HN 0.665 nan 8.270 nan 0.000 0.447 88 F N 2.799 122.771 119.950 0.037 0.000 2.449 88 F HA 0.297 4.824 4.527 -0.001 0.000 0.342 88 F C -0.030 175.764 175.800 -0.010 0.000 1.127 88 F CA -0.718 57.299 58.000 0.029 0.000 0.975 88 F CB 1.952 40.940 39.000 -0.020 0.000 1.146 88 F HN 0.513 nan 8.300 nan 0.000 0.444 89 Q N 3.751 123.635 119.800 0.141 0.000 2.387 89 Q HA 0.658 4.998 4.340 0.001 0.000 0.273 89 Q C -1.784 174.279 176.000 0.105 0.000 1.089 89 Q CA -1.267 54.598 55.803 0.103 0.000 0.824 89 Q CB 3.065 31.855 28.738 0.087 0.000 1.367 89 Q HN 0.598 nan 8.270 nan 0.000 0.443 90 L N 1.424 122.701 121.223 0.091 0.000 2.346 90 L HA 0.687 5.028 4.340 0.001 0.000 0.274 90 L C -1.583 175.352 176.870 0.108 0.000 1.007 90 L CA -0.767 54.136 54.840 0.106 0.000 0.818 90 L CB 1.669 43.784 42.059 0.094 0.000 1.284 90 L HN 0.738 nan 8.230 nan 0.000 0.424 91 I N 3.641 124.294 120.570 0.139 0.000 2.692 91 I HA 0.849 5.020 4.170 0.001 0.000 0.293 91 I C 0.072 176.296 176.117 0.178 0.000 1.200 91 I CA 0.371 61.756 61.300 0.142 0.000 1.036 91 I CB 2.004 40.086 38.000 0.138 0.000 1.258 91 I HN 0.862 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.881 108.800 0.135 0.000 5.446 92 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 92 G CA 0.000 45.179 45.100 0.132 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925