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 3kse_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 I N 1.134 121.690 120.570 -0.023 0.000 2.957 2 I HA 0.879 5.049 4.170 0.000 0.000 0.310 2 I C -2.483 173.624 176.117 -0.017 0.000 1.063 2 I CA -2.395 58.894 61.300 -0.018 0.000 1.033 2 I CB 1.952 39.941 38.000 -0.019 0.000 1.230 2 I HN 0.514 nan 8.210 nan 0.000 0.447 3 P HA 0.164 nan 4.420 nan 0.000 0.263 3 P C 0.673 177.967 177.300 -0.010 0.000 1.195 3 P CA 1.104 64.198 63.100 -0.010 0.000 0.762 3 P CB 0.577 32.273 31.700 -0.007 0.000 0.799 4 G N 2.356 111.151 108.800 -0.008 0.000 2.179 4 G HA2 -0.180 3.781 3.960 0.000 0.000 0.260 4 G HA3 -0.180 3.781 3.960 0.000 0.000 0.260 4 G C 0.667 175.560 174.900 -0.012 0.000 0.977 4 G CA -0.162 44.935 45.100 -0.005 0.000 0.641 4 G HN 0.877 nan 8.290 nan 0.000 0.533 5 G N -0.874 107.912 108.800 -0.023 0.000 2.599 5 G HA2 0.601 4.561 3.960 0.000 0.000 0.264 5 G HA3 0.601 4.561 3.960 0.000 0.000 0.264 5 G C -0.001 174.870 174.900 -0.049 0.000 1.200 5 G CA -0.551 44.525 45.100 -0.039 0.000 0.896 5 G HN 0.519 nan 8.290 nan 0.000 0.536 6 L N 0.380 121.553 121.223 -0.083 0.000 2.375 6 L HA 0.343 4.683 4.340 0.000 0.000 0.271 6 L C 1.350 178.172 176.870 -0.079 0.000 1.107 6 L CA -0.023 54.758 54.840 -0.098 0.000 0.806 6 L CB 1.492 43.432 42.059 -0.198 0.000 1.146 6 L HN 0.714 nan 8.230 nan 0.000 0.447 7 S N 1.054 116.710 115.700 -0.073 0.000 2.626 7 S HA 0.289 4.759 4.470 0.000 0.000 0.257 7 S C 0.158 174.698 174.600 -0.100 0.000 1.288 7 S CA -0.750 57.402 58.200 -0.081 0.000 0.980 7 S CB 0.448 63.592 63.200 -0.093 0.000 0.975 7 S HN 0.500 nan 8.310 nan 0.000 0.577 8 E N 0.343 120.483 120.200 -0.100 0.000 2.374 8 E HA 0.460 4.810 4.350 0.000 0.000 0.260 8 E C 0.247 176.757 176.600 -0.151 0.000 1.101 8 E CA -0.185 56.154 56.400 -0.102 0.000 0.907 8 E CB 0.725 30.377 29.700 -0.080 0.000 1.014 8 E HN 0.819 nan 8.360 nan 0.000 0.427 9 A N 2.320 125.060 122.820 -0.134 0.000 2.425 9 A HA 0.284 4.604 4.320 0.000 0.000 0.249 9 A C 0.076 177.554 177.584 -0.178 0.000 1.084 9 A CA 0.142 52.082 52.037 -0.162 0.000 0.781 9 A CB 0.272 19.217 19.000 -0.092 0.000 1.019 9 A HN 0.432 nan 8.150 nan 0.000 0.490 10 K N 2.064 122.302 120.400 -0.270 0.000 2.477 10 K HA 0.493 4.813 4.320 0.000 0.000 0.255 10 K C -3.023 173.592 176.600 0.025 0.000 0.952 10 K CA -1.926 54.266 56.287 -0.157 0.000 0.826 10 K CB 2.090 34.456 32.500 -0.223 0.000 1.331 10 K HN 0.344 nan 8.250 nan 0.000 0.437 11 P HA -0.013 nan 4.420 nan 0.000 0.269 11 P C -0.932 176.540 177.300 0.288 0.000 1.209 11 P CA -0.110 63.087 63.100 0.161 0.000 0.776 11 P CB 0.561 32.324 31.700 0.104 0.000 0.876 12 A N 2.571 125.532 122.820 0.235 0.000 2.520 12 A HA 0.425 4.745 4.320 0.000 0.000 0.235 12 A C 0.675 178.288 177.584 0.049 0.000 1.065 12 A CA 0.509 52.632 52.037 0.144 0.000 0.764 12 A CB -0.612 18.429 19.000 0.069 0.000 1.002 12 A HN 0.629 nan 8.150 nan 0.000 0.502 13 T N -0.621 113.889 114.554 -0.072 0.000 2.940 13 T HA 0.619 4.969 4.350 0.000 0.000 0.288 13 T C -2.236 172.408 174.700 -0.092 0.000 1.045 13 T CA -1.706 60.360 62.100 -0.057 0.000 1.018 13 T CB 1.409 70.237 68.868 -0.067 0.000 1.151 13 T HN 0.241 nan 8.240 nan 0.000 0.529 14 P HA -0.097 nan 4.420 nan 0.000 0.216 14 P C 1.401 178.638 177.300 -0.104 0.000 1.150 14 P CA 1.057 64.116 63.100 -0.068 0.000 0.837 14 P CB 0.107 31.779 31.700 -0.046 0.000 0.786 15 E N -0.366 119.759 120.200 -0.124 0.000 2.110 15 E HA -0.165 4.185 4.350 0.000 0.000 0.193 15 E C 1.718 178.173 176.600 -0.242 0.000 0.988 15 E CA 1.037 57.343 56.400 -0.157 0.000 0.804 15 E CB -0.275 29.342 29.700 -0.139 0.000 0.745 15 E HN 0.042 nan 8.360 nan 0.000 0.458 16 I N 1.189 121.577 120.570 -0.304 0.000 2.286 16 I HA -0.191 3.979 4.170 0.000 0.000 0.245 16 I C 2.586 178.560 176.117 -0.239 0.000 1.104 16 I CA 1.065 62.138 61.300 -0.379 0.000 1.397 16 I CB -1.325 36.367 38.000 -0.515 0.000 1.072 16 I HN 0.259 nan 8.210 nan 0.000 0.417 17 Q N 1.698 121.400 119.800 -0.164 0.000 2.096 17 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 17 Q C 1.985 177.917 176.000 -0.114 0.000 0.982 17 Q CA 1.833 57.570 55.803 -0.110 0.000 0.850 17 Q CB -0.141 28.553 28.738 -0.074 0.000 0.901 17 Q HN 0.513 nan 8.270 nan 0.000 0.422 18 E N -0.192 119.934 120.200 -0.124 0.000 2.085 18 E HA -0.185 4.166 4.350 0.000 0.000 0.194 18 E C 2.030 178.548 176.600 -0.137 0.000 0.994 18 E CA 1.404 57.735 56.400 -0.114 0.000 0.801 18 E CB -0.233 29.402 29.700 -0.108 0.000 0.743 18 E HN 0.441 nan 8.360 nan 0.000 0.453 19 I N 0.584 121.035 120.570 -0.198 0.000 2.226 19 I HA -0.264 3.906 4.170 0.000 0.000 0.245 19 I C 2.306 178.329 176.117 -0.157 0.000 1.100 19 I CA 0.752 61.917 61.300 -0.226 0.000 1.374 19 I CB -0.143 37.619 38.000 -0.397 0.000 1.057 19 I HN 0.003 nan 8.210 nan 0.000 0.413 20 V N 0.843 120.674 119.914 -0.139 0.000 2.255 20 V HA -0.332 3.788 4.120 0.000 0.000 0.247 20 V C 2.084 178.132 176.094 -0.077 0.000 1.051 20 V CA 2.171 64.414 62.300 -0.094 0.000 1.018 20 V CB -0.711 31.065 31.823 -0.078 0.000 0.641 20 V HN 0.411 nan 8.190 nan 0.000 0.445 21 D N -0.048 120.308 120.400 -0.073 0.000 2.158 21 D HA -0.179 4.461 4.640 0.000 0.000 0.197 21 D C 2.224 178.494 176.300 -0.050 0.000 0.995 21 D CA 1.310 55.277 54.000 -0.054 0.000 0.846 21 D CB -0.255 40.514 40.800 -0.051 0.000 0.941 21 D HN 0.459 nan 8.370 nan 0.000 0.456 22 K N 0.177 120.540 120.400 -0.062 0.000 2.148 22 K HA -0.054 4.266 4.320 0.000 0.000 0.204 22 K C 1.995 178.570 176.600 -0.041 0.000 1.050 22 K CA 0.923 57.178 56.287 -0.053 0.000 0.942 22 K CB 0.181 32.642 32.500 -0.066 0.000 0.724 22 K HN 0.188 nan 8.250 nan 0.000 0.446 23 V N -1.628 118.258 119.914 -0.047 0.000 3.647 23 V HA 0.083 4.203 4.120 0.000 0.000 0.279 23 V C 1.863 177.939 176.094 -0.030 0.000 1.314 23 V CA 0.460 62.743 62.300 -0.029 0.000 1.125 23 V CB -0.131 31.679 31.823 -0.022 0.000 0.907 23 V HN 0.097 nan 8.190 nan 0.000 0.434 24 K N 1.510 121.887 120.400 -0.039 0.000 2.089 24 K HA -0.148 4.172 4.320 0.000 0.000 0.210 24 K C -0.245 176.349 176.600 -0.009 0.000 1.048 24 K CA 2.350 58.615 56.287 -0.036 0.000 0.926 24 K CB -1.100 31.387 32.500 -0.022 0.000 0.714 24 K HN 0.476 nan 8.250 nan 0.000 0.448 25 P HA -0.147 nan 4.420 nan 0.000 0.216 25 P C 0.738 178.050 177.300 0.019 0.000 1.150 25 P CA 1.360 64.467 63.100 0.013 0.000 0.837 25 P CB 0.051 31.756 31.700 0.008 0.000 0.786 26 Q N -1.127 118.683 119.800 0.016 0.000 2.119 26 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 26 Q C 2.083 178.101 176.000 0.029 0.000 0.972 26 Q CA 0.883 56.706 55.803 0.034 0.000 0.847 26 Q CB -0.804 27.960 28.738 0.043 0.000 0.903 26 Q HN 0.172 nan 8.270 nan 0.000 0.433 27 L N 1.391 122.596 121.223 -0.030 0.000 2.046 27 L HA -0.193 4.147 4.340 0.000 0.000 0.208 27 L C 1.839 178.682 176.870 -0.044 0.000 1.077 27 L CA 1.847 56.603 54.840 -0.141 0.000 0.747 27 L CB -0.209 41.672 42.059 -0.298 0.000 0.896 27 L HN 0.144 nan 8.230 nan 0.000 0.432 28 E N -0.842 119.386 120.200 0.046 0.000 2.150 28 E HA -0.256 4.094 4.350 0.000 0.000 0.193 28 E C 1.989 178.636 176.600 0.077 0.000 0.985 28 E CA 1.131 57.600 56.400 0.114 0.000 0.814 28 E CB -0.055 29.700 29.700 0.092 0.000 0.752 28 E HN 0.652 nan 8.360 nan 0.000 0.466 29 E N 1.514 121.750 120.200 0.060 0.000 2.047 29 E HA -0.196 4.154 4.350 0.000 0.000 0.191 29 E C 1.778 178.428 176.600 0.083 0.000 0.987 29 E CA 1.097 57.533 56.400 0.060 0.000 0.799 29 E CB 0.182 29.914 29.700 0.054 0.000 0.752 29 E HN 0.072 nan 8.360 nan 0.000 0.449 30 K N -0.311 120.157 120.400 0.112 0.000 2.103 30 K HA -0.069 4.251 4.320 0.000 0.000 0.204 30 K C 2.260 178.978 176.600 0.197 0.000 1.052 30 K CA 1.682 58.075 56.287 0.177 0.000 0.945 30 K CB -0.070 32.611 32.500 0.302 0.000 0.722 30 K HN 0.266 nan 8.250 nan 0.000 0.443 31 T N -1.714 112.934 114.554 0.157 0.000 3.081 31 T HA 0.004 4.354 4.350 0.000 0.000 0.255 31 T C 0.738 175.508 174.700 0.117 0.000 1.113 31 T CA 0.428 62.630 62.100 0.169 0.000 1.082 31 T CB -0.155 68.818 68.868 0.175 0.000 0.939 31 T HN 0.161 nan 8.240 nan 0.000 0.506 32 N N 1.215 119.968 118.700 0.089 0.000 2.741 32 N HA -0.161 4.579 4.740 0.000 0.000 0.251 32 N C -0.819 174.699 175.510 0.012 0.000 1.112 32 N CA 0.987 54.066 53.050 0.048 0.000 0.750 32 N CB -1.143 37.368 38.487 0.041 0.000 1.119 32 N HN 0.802 nan 8.380 nan 0.000 0.561 33 E N -1.044 119.160 120.200 0.007 0.000 2.336 33 E HA 0.496 4.846 4.350 0.000 0.000 0.267 33 E C -0.153 176.331 176.600 -0.193 0.000 0.906 33 E CA -0.612 55.701 56.400 -0.145 0.000 0.781 33 E CB 1.325 30.849 29.700 -0.295 0.000 1.261 33 E HN 0.311 nan 8.360 nan 0.000 0.436 34 T N -1.568 112.810 114.554 -0.294 0.000 2.902 34 T HA 0.350 4.701 4.350 0.000 0.000 0.283 34 T C -0.078 174.363 174.700 -0.432 0.000 1.009 34 T CA -0.428 61.552 62.100 -0.200 0.000 1.051 34 T CB 0.571 69.376 68.868 -0.105 0.000 0.999 34 T HN 0.457 nan 8.240 nan 0.000 0.474 35 Y N 1.146 121.417 120.300 -0.048 0.000 2.430 35 Y HA 0.444 4.995 4.550 0.001 0.000 0.248 35 Y C 1.999 177.871 175.900 -0.046 0.000 1.108 35 Y CA 0.181 58.250 58.100 -0.052 0.000 1.264 35 Y CB 0.138 38.559 38.460 -0.067 0.000 1.172 35 Y HN 1.305 nan 8.280 nan 0.000 0.520 36 G N 1.223 110.053 108.800 0.051 0.000 2.552 36 G HA2 -0.384 3.576 3.960 0.000 0.000 0.265 36 G HA3 -0.384 3.576 3.960 0.000 0.000 0.265 36 G C -0.361 174.564 174.900 0.041 0.000 1.234 36 G CA -0.076 45.038 45.100 0.024 0.000 0.944 36 G HN 0.222 nan 8.290 nan 0.000 0.568 37 K N 0.204 120.616 120.400 0.020 0.000 2.339 37 K HA 0.603 4.923 4.320 0.000 0.000 0.286 37 K C -0.061 176.545 176.600 0.010 0.000 1.050 37 K CA -0.121 56.172 56.287 0.009 0.000 0.956 37 K CB 0.345 32.843 32.500 -0.004 0.000 0.990 37 K HN 0.480 nan 8.250 nan 0.000 0.475 38 L N 4.990 126.212 121.223 -0.003 0.000 2.287 38 L HA 0.313 4.653 4.340 0.000 0.000 0.287 38 L C -0.159 176.692 176.870 -0.031 0.000 1.022 38 L CA -0.415 54.409 54.840 -0.027 0.000 0.814 38 L CB 1.349 43.370 42.059 -0.064 0.000 1.217 38 L HN 0.654 nan 8.230 nan 0.000 0.420 39 E N 3.662 123.843 120.200 -0.033 0.000 2.134 39 E HA 0.433 4.784 4.350 0.000 0.000 0.278 39 E C -0.433 176.168 176.600 0.003 0.000 0.959 39 E CA -0.647 55.742 56.400 -0.018 0.000 0.783 39 E CB 1.997 31.686 29.700 -0.018 0.000 1.095 39 E HN 0.602 nan 8.360 nan 0.000 0.399 40 A N 2.839 125.661 122.820 0.004 0.000 2.440 40 A HA 0.224 4.545 4.320 0.000 0.000 0.251 40 A C 0.785 178.409 177.584 0.066 0.000 1.089 40 A CA -0.306 51.748 52.037 0.030 0.000 0.779 40 A CB 0.549 19.543 19.000 -0.011 0.000 1.022 40 A HN 0.522 nan 8.150 nan 0.000 0.492 41 V N 1.525 121.508 119.914 0.116 0.000 3.090 41 V HA 0.198 4.318 4.120 0.000 0.000 0.237 41 V C 0.677 176.860 176.094 0.148 0.000 1.209 41 V CA 1.348 63.730 62.300 0.138 0.000 1.209 41 V CB -0.043 31.901 31.823 0.202 0.000 0.971 41 V HN 0.936 nan 8.190 nan 0.000 0.477 42 Q N -0.429 119.472 119.800 0.169 0.000 2.482 42 Q HA 0.524 4.864 4.340 0.000 0.000 0.286 42 Q C -2.080 174.079 176.000 0.265 0.000 1.007 42 Q CA -0.778 55.136 55.803 0.184 0.000 0.801 42 Q CB 2.775 31.566 28.738 0.089 0.000 1.455 42 Q HN 0.418 nan 8.270 nan 0.000 0.398 43 Y N -1.113 119.218 120.300 0.052 0.000 2.609 43 Y HA 0.696 5.245 4.550 -0.001 0.000 0.336 43 Y C -1.830 174.123 175.900 0.088 0.000 1.129 43 Y CA -1.043 57.110 58.100 0.088 0.000 1.040 43 Y CB 1.611 40.148 38.460 0.130 0.000 1.310 43 Y HN 0.472 nan 8.280 nan 0.000 0.460 44 K N 1.271 121.696 120.400 0.042 0.000 2.395 44 K HA 0.707 5.027 4.320 0.000 0.000 0.247 44 K C -1.112 175.571 176.600 0.138 0.000 0.973 44 K CA -0.944 55.307 56.287 -0.059 0.000 0.828 44 K CB 2.533 35.018 32.500 -0.025 0.000 1.272 44 K HN 0.908 nan 8.250 nan 0.000 0.439 45 T N -1.689 112.882 114.554 0.028 0.000 2.930 45 T HA 0.442 4.792 4.350 0.000 0.000 0.290 45 T C -0.942 173.758 174.700 0.001 0.000 1.052 45 T CA -0.901 61.192 62.100 -0.011 0.000 1.017 45 T CB 1.990 70.797 68.868 -0.102 0.000 1.137 45 T HN 0.545 nan 8.240 nan 0.000 0.511 46 Q N 1.035 120.821 119.800 -0.022 0.000 2.284 46 Q HA 0.520 4.860 4.340 0.000 0.000 0.269 46 Q C -1.921 174.070 176.000 -0.016 0.000 1.026 46 Q CA -0.803 55.014 55.803 0.024 0.000 0.831 46 Q CB 2.451 31.282 28.738 0.157 0.000 1.322 46 Q HN 0.673 nan 8.270 nan 0.000 0.419 47 V N 4.673 124.580 119.914 -0.012 0.000 2.488 47 V HA 0.342 4.462 4.120 0.000 0.000 0.277 47 V C 0.632 176.741 176.094 0.025 0.000 1.046 47 V CA 0.043 62.339 62.300 -0.006 0.000 0.986 47 V CB 0.629 32.447 31.823 -0.007 0.000 0.989 47 V HN 0.651 nan 8.190 nan 0.000 0.475 48 V N 2.604 122.552 119.914 0.056 0.000 4.504 48 V HA 0.833 4.953 4.120 0.000 0.000 0.298 48 V C 0.619 176.769 176.094 0.095 0.000 1.446 48 V CA -0.450 61.895 62.300 0.075 0.000 0.890 48 V CB 1.214 33.094 31.823 0.094 0.000 1.281 48 V HN 0.759 nan 8.190 nan 0.000 0.461 49 A N 0.301 123.196 122.820 0.125 0.000 3.063 49 A HA 0.757 5.078 4.320 0.000 0.000 0.263 49 A C 0.812 178.542 177.584 0.243 0.000 1.736 49 A CA 0.754 52.873 52.037 0.136 0.000 1.408 49 A CB -1.655 17.412 19.000 0.110 0.000 1.108 49 A HN 2.518 nan 8.150 nan 0.000 0.621 50 G N -0.456 108.432 108.800 0.147 0.000 2.250 50 G HA2 0.269 4.230 3.960 0.000 0.000 0.252 50 G HA3 0.269 4.230 3.960 0.000 0.000 0.252 50 G C -0.560 174.353 174.900 0.021 0.000 1.325 50 G CA -0.222 44.903 45.100 0.043 0.000 1.091 50 G HN 0.824 nan 8.290 nan 0.000 0.476 51 T N 1.650 116.142 114.554 -0.103 0.000 2.881 51 T HA 0.647 4.997 4.350 0.000 0.000 0.290 51 T C -0.690 173.951 174.700 -0.098 0.000 1.000 51 T CA -0.758 61.265 62.100 -0.129 0.000 0.978 51 T CB 1.527 70.234 68.868 -0.269 0.000 0.997 51 T HN 0.575 nan 8.240 nan 0.000 0.443 52 N N 1.608 120.256 118.700 -0.086 0.000 2.443 52 N HA 0.433 5.173 4.740 0.000 0.000 0.295 52 N C -1.377 173.958 175.510 -0.290 0.000 1.076 52 N CA -0.413 52.569 53.050 -0.112 0.000 0.919 52 N CB 1.217 39.618 38.487 -0.143 0.000 1.176 52 N HN 0.541 nan 8.380 nan 0.000 0.487 53 Y N 1.235 121.438 120.300 -0.161 0.000 2.335 53 Y HA 0.327 4.880 4.550 0.004 0.000 0.338 53 Y C -0.557 175.235 175.900 -0.181 0.000 0.977 53 Y CA -0.697 57.380 58.100 -0.037 0.000 1.114 53 Y CB 0.971 39.431 38.460 -0.001 0.000 1.182 53 Y HN 0.390 nan 8.280 nan 0.000 0.463 54 Y N 4.297 124.712 120.300 0.192 0.000 2.353 54 Y HA 0.542 5.090 4.550 -0.003 0.000 0.340 54 Y C -0.286 175.719 175.900 0.175 0.000 0.972 54 Y CA -0.795 57.385 58.100 0.133 0.000 1.157 54 Y CB 0.747 39.237 38.460 0.051 0.000 1.157 54 Y HN 0.375 nan 8.280 nan 0.000 0.495 55 I N 3.998 124.728 120.570 0.267 0.000 2.418 55 I HA 0.306 4.476 4.170 0.000 0.000 0.287 55 I C -0.376 175.835 176.117 0.156 0.000 1.008 55 I CA -1.084 60.340 61.300 0.207 0.000 1.104 55 I CB 1.754 39.840 38.000 0.144 0.000 1.264 55 I HN 0.414 nan 8.210 nan 0.000 0.438 56 K N 6.992 127.452 120.400 0.100 0.000 2.312 56 K HA 0.499 4.819 4.320 0.000 0.000 0.287 56 K C -0.757 175.972 176.600 0.214 0.000 1.062 56 K CA -0.380 56.000 56.287 0.155 0.000 0.934 56 K CB 1.006 33.562 32.500 0.092 0.000 1.027 56 K HN 0.571 nan 8.250 nan 0.000 0.478 57 V N 1.628 121.680 119.914 0.229 0.000 2.715 57 V HA 0.595 4.715 4.120 0.000 0.000 0.310 57 V C -0.677 175.444 176.094 0.045 0.000 1.054 57 V CA -1.185 61.183 62.300 0.114 0.000 0.928 57 V CB 1.658 33.497 31.823 0.027 0.000 1.007 57 V HN 0.835 nan 8.190 nan 0.000 0.437 58 R N 2.379 122.815 120.500 -0.106 0.000 2.346 58 R HA 0.825 5.165 4.340 0.000 0.000 0.311 58 R C -0.177 175.991 176.300 -0.219 0.000 0.983 58 R CA 0.205 56.058 56.100 -0.411 0.000 0.880 58 R CB 1.567 31.625 30.300 -0.403 0.000 1.100 58 R HN 1.162 nan 8.270 nan 0.000 0.453 59 A N 2.823 125.519 122.820 -0.205 0.000 2.858 59 A HA 0.706 5.026 4.320 0.000 0.000 0.232 59 A C -0.174 177.379 177.584 -0.051 0.000 1.258 59 A CA -0.494 51.513 52.037 -0.049 0.000 0.909 59 A CB 0.516 19.565 19.000 0.082 0.000 1.491 59 A HN 0.772 nan 8.150 nan 0.000 0.472 60 G N -1.553 107.253 108.800 0.009 0.000 2.527 60 G HA2 0.409 4.369 3.960 0.000 0.000 0.248 60 G HA3 0.409 4.369 3.960 0.000 0.000 0.248 60 G C -0.161 174.727 174.900 -0.020 0.000 1.231 60 G CA 0.970 46.061 45.100 -0.016 0.000 0.838 60 G HN 1.019 nan 8.290 nan 0.000 0.570 61 D N -0.251 120.136 120.400 -0.021 0.000 2.870 61 D HA -0.191 4.449 4.640 0.000 0.000 0.228 61 D C 0.778 177.074 176.300 -0.007 0.000 1.147 61 D CA 1.164 55.158 54.000 -0.011 0.000 0.757 61 D CB -1.078 39.718 40.800 -0.007 0.000 1.091 61 D HN 0.528 nan 8.370 nan 0.000 0.429 62 N N -0.961 117.719 118.700 -0.033 0.000 2.708 62 N HA -0.240 4.500 4.740 0.000 0.000 0.249 62 N C -0.417 175.067 175.510 -0.044 0.000 1.097 62 N CA 1.334 54.354 53.050 -0.050 0.000 0.710 62 N CB -0.607 37.897 38.487 0.028 0.000 1.032 62 N HN 0.603 nan 8.380 nan 0.000 0.551 63 K N -0.121 120.240 120.400 -0.066 0.000 2.118 63 K HA 0.374 4.694 4.320 0.000 0.000 0.264 63 K C -0.166 176.370 176.600 -0.106 0.000 1.000 63 K CA -0.212 56.083 56.287 0.013 0.000 0.929 63 K CB 0.740 33.268 32.500 0.046 0.000 1.021 63 K HN 0.055 nan 8.250 nan 0.000 0.463 64 Y N 0.800 121.125 120.300 0.042 0.000 2.549 64 Y HA 0.474 5.024 4.550 -0.000 0.000 0.339 64 Y C 0.160 176.081 175.900 0.034 0.000 1.053 64 Y CA -0.950 57.182 58.100 0.054 0.000 1.105 64 Y CB 1.909 40.413 38.460 0.074 0.000 1.258 64 Y HN 0.293 nan 8.280 nan 0.000 0.478 65 M N 1.309 121.040 119.600 0.217 0.000 2.575 65 M HA 0.395 4.875 4.480 0.000 0.000 0.284 65 M C -1.831 174.690 176.300 0.369 0.000 1.253 65 M CA -0.836 54.556 55.300 0.153 0.000 0.861 65 M CB 2.284 34.904 32.600 0.032 0.000 1.733 65 M HN 0.550 nan 8.290 nan 0.000 0.462 66 H N 2.240 121.403 119.070 0.154 0.000 2.551 66 H HA 0.592 5.148 4.556 0.000 0.000 0.321 66 H C -1.180 174.358 175.328 0.350 0.000 1.028 66 H CA -0.450 55.749 56.048 0.251 0.000 1.215 66 H CB 0.749 30.678 29.762 0.278 0.000 1.414 66 H HN 0.441 nan 8.280 nan 0.000 0.480 67 L N 2.370 123.843 121.223 0.415 0.000 2.325 67 L HA 0.444 4.784 4.340 0.000 0.000 0.279 67 L C 0.463 177.516 176.870 0.305 0.000 1.054 67 L CA -0.742 54.314 54.840 0.360 0.000 0.804 67 L CB 1.355 43.514 42.059 0.167 0.000 1.200 67 L HN 0.343 nan 8.230 nan 0.000 0.436 68 K N 2.482 123.019 120.400 0.229 0.000 2.307 68 K HA 0.593 4.913 4.320 0.000 0.000 0.263 68 K C -1.571 174.989 176.600 -0.067 0.000 0.973 68 K CA -0.498 55.672 56.287 -0.194 0.000 0.846 68 K CB 1.623 33.807 32.500 -0.527 0.000 1.100 68 K HN 0.401 nan 8.250 nan 0.000 0.438 69 V N 6.008 125.884 119.914 -0.064 0.000 2.444 69 V HA 0.328 4.448 4.120 0.000 0.000 0.294 69 V C -0.807 175.378 176.094 0.152 0.000 1.022 69 V CA -0.873 61.464 62.300 0.063 0.000 0.850 69 V CB 1.052 32.902 31.823 0.045 0.000 0.992 69 V HN 0.716 nan 8.190 nan 0.000 0.426 70 F N 5.130 125.079 119.950 -0.002 0.000 2.404 70 F HA 0.483 5.008 4.527 -0.004 0.000 0.358 70 F C 0.462 176.297 175.800 0.059 0.000 1.120 70 F CA -0.376 57.630 58.000 0.010 0.000 1.144 70 F CB 0.658 39.645 39.000 -0.022 0.000 1.133 70 F HN 0.449 nan 8.300 nan 0.000 0.495 71 K N 5.670 125.837 120.400 -0.388 0.000 2.267 71 K HA 0.283 4.603 4.320 0.000 0.000 0.282 71 K C -0.253 175.790 176.600 -0.929 0.000 1.078 71 K CA -0.480 55.557 56.287 -0.416 0.000 0.903 71 K CB 0.649 33.133 32.500 -0.026 0.000 1.111 71 K HN 0.742 nan 8.250 nan 0.000 0.475 72 S N 3.374 118.591 115.700 -0.805 0.000 2.580 72 S HA 0.086 4.556 4.470 0.000 0.000 0.266 72 S C 0.563 174.981 174.600 -0.303 0.000 1.354 72 S CA -0.609 57.204 58.200 -0.645 0.000 1.008 72 S CB 0.393 63.504 63.200 -0.148 0.000 0.898 72 S HN 0.502 nan 8.310 nan 0.000 0.555 73 L N 1.935 123.086 121.223 -0.121 0.000 2.472 73 L HA 0.154 4.494 4.340 0.000 0.000 0.260 73 L C -1.377 175.470 176.870 -0.038 0.000 1.209 73 L CA -1.590 53.219 54.840 -0.052 0.000 0.817 73 L CB -0.067 42.000 42.059 0.014 0.000 1.106 73 L HN 0.434 nan 8.230 nan 0.000 0.479 74 P HA -0.162 nan 4.420 nan 0.000 0.216 74 P C 1.331 178.626 177.300 -0.008 0.000 1.150 74 P CA 1.416 64.505 63.100 -0.019 0.000 0.843 74 P CB 0.077 31.770 31.700 -0.013 0.000 0.787 75 G N -0.842 107.959 108.800 0.002 0.000 2.479 75 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 75 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 75 G C 1.099 176.007 174.900 0.012 0.000 1.115 75 G CA 0.676 45.782 45.100 0.009 0.000 0.757 75 G HN 0.295 nan 8.290 nan 0.000 0.560 76 Q N -0.486 119.321 119.800 0.012 0.000 2.186 76 Q HA 0.275 4.615 4.340 0.000 0.000 0.241 76 Q C 0.685 176.685 176.000 -0.000 0.000 0.849 76 Q CA -0.326 55.488 55.803 0.018 0.000 1.053 76 Q CB 0.199 28.965 28.738 0.046 0.000 1.146 76 Q HN 0.313 nan 8.270 nan 0.000 0.475 77 N N 1.723 120.418 118.700 -0.009 0.000 2.708 77 N HA -0.267 4.473 4.740 0.000 0.000 0.251 77 N C -0.975 174.515 175.510 -0.033 0.000 1.123 77 N CA 1.238 54.278 53.050 -0.017 0.000 0.739 77 N CB -0.672 37.809 38.487 -0.010 0.000 1.113 77 N HN 0.544 nan 8.380 nan 0.000 0.561 78 E N -1.962 118.207 120.200 -0.052 0.000 2.539 78 E HA -0.263 4.087 4.350 0.000 0.000 0.253 78 E C -0.887 175.660 176.600 -0.088 0.000 1.145 78 E CA 0.967 57.316 56.400 -0.086 0.000 0.738 78 E CB -1.284 28.376 29.700 -0.066 0.000 1.308 78 E HN 0.540 nan 8.360 nan 0.000 0.409 79 D N 0.587 120.949 120.400 -0.063 0.000 2.493 79 D HA 0.077 4.717 4.640 0.000 0.000 0.240 79 D C 0.489 176.756 176.300 -0.055 0.000 1.142 79 D CA 0.485 54.463 54.000 -0.037 0.000 0.872 79 D CB 0.511 41.314 40.800 0.005 0.000 1.173 79 D HN 0.166 nan 8.370 nan 0.000 0.467 80 L N 2.335 123.535 121.223 -0.038 0.000 2.290 80 L HA 0.359 4.699 4.340 0.000 0.000 0.284 80 L C -0.269 176.620 176.870 0.031 0.000 1.078 80 L CA -0.660 54.163 54.840 -0.029 0.000 0.815 80 L CB 1.097 43.124 42.059 -0.053 0.000 1.162 80 L HN 0.007 nan 8.230 nan 0.000 0.435 81 V N 4.395 124.363 119.914 0.090 0.000 2.577 81 V HA 0.265 4.385 4.120 0.000 0.000 0.303 81 V C -0.324 175.847 176.094 0.129 0.000 1.042 81 V CA -0.640 61.737 62.300 0.129 0.000 0.872 81 V CB 2.177 34.125 31.823 0.208 0.000 0.998 81 V HN 0.470 nan 8.190 nan 0.000 0.423 82 L N 5.153 126.438 121.223 0.104 0.000 2.342 82 L HA 0.427 4.767 4.340 0.000 0.000 0.285 82 L C 1.282 178.233 176.870 0.134 0.000 1.095 82 L CA 0.862 55.775 54.840 0.122 0.000 0.843 82 L CB 1.153 43.286 42.059 0.125 0.000 1.201 82 L HN 0.888 nan 8.230 nan 0.000 0.445 83 T N 0.708 115.325 114.554 0.106 0.000 3.040 83 T HA 0.609 4.959 4.350 0.000 0.000 0.250 83 T C 0.633 175.365 174.700 0.053 0.000 1.058 83 T CA 0.172 62.305 62.100 0.055 0.000 0.988 83 T CB 0.087 68.950 68.868 -0.008 0.000 0.993 83 T HN 0.782 nan 8.240 nan 0.000 0.519 84 G N 0.450 109.330 108.800 0.133 0.000 2.466 84 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 84 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 84 G C -2.122 173.001 174.900 0.370 0.000 1.460 84 G CA -0.971 44.214 45.100 0.143 0.000 0.791 84 G HN 0.513 nan 8.290 nan 0.000 0.505 85 Y N -2.289 118.222 120.300 0.352 0.000 2.641 85 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 85 Y C -0.912 174.919 175.900 -0.115 0.000 1.174 85 Y CA -1.394 56.833 58.100 0.213 0.000 1.057 85 Y CB 1.109 39.632 38.460 0.105 0.000 1.322 85 Y HN 0.552 nan 8.280 nan 0.000 0.457 86 Q N 2.291 122.061 119.800 -0.050 0.000 2.330 86 Q HA 0.648 4.988 4.340 0.000 0.000 0.269 86 Q C -0.551 175.435 176.000 -0.022 0.000 1.022 86 Q CA -1.234 54.444 55.803 -0.209 0.000 0.796 86 Q CB 3.226 31.684 28.738 -0.466 0.000 1.271 86 Q HN 0.748 nan 8.270 nan 0.000 0.450 87 V N -1.311 118.620 119.914 0.028 0.000 3.234 87 V HA 0.422 4.542 4.120 0.000 0.000 0.317 87 V C -0.031 176.061 176.094 -0.004 0.000 1.081 87 V CA -0.605 61.724 62.300 0.047 0.000 1.037 87 V CB 1.201 33.090 31.823 0.111 0.000 1.148 87 V HN 0.876 nan 8.190 nan 0.000 0.453 88 D N -0.596 119.820 120.400 0.027 0.000 2.772 88 D HA -0.126 4.514 4.640 0.000 0.000 0.233 88 D C 0.010 176.304 176.300 -0.011 0.000 1.143 88 D CA 0.890 54.903 54.000 0.022 0.000 0.700 88 D CB -0.860 39.947 40.800 0.012 0.000 1.076 88 D HN 0.737 nan 8.370 nan 0.000 0.430 89 K N 0.604 120.990 120.400 -0.023 0.000 2.090 89 K HA 0.350 4.670 4.320 0.000 0.000 0.250 89 K C 0.892 177.490 176.600 -0.004 0.000 1.004 89 K CA -0.547 55.677 56.287 -0.105 0.000 0.919 89 K CB 0.969 33.276 32.500 -0.322 0.000 1.045 89 K HN 0.028 nan 8.250 nan 0.000 0.471 90 N N 1.404 120.053 118.700 -0.085 0.000 2.492 90 N HA 0.063 4.803 4.740 0.000 0.000 0.289 90 N C 0.974 176.251 175.510 -0.387 0.000 1.133 90 N CA -0.309 52.659 53.050 -0.137 0.000 0.961 90 N CB 1.665 40.096 38.487 -0.092 0.000 1.186 90 N HN 0.474 nan 8.380 nan 0.000 0.493 91 K N 0.713 120.677 120.400 -0.726 0.000 2.059 91 K HA -0.182 4.138 4.320 0.000 0.000 0.212 91 K C -0.051 176.298 176.600 -0.418 0.000 1.050 91 K CA 1.686 57.333 56.287 -1.067 0.000 0.927 91 K CB 0.120 32.262 32.500 -0.598 0.000 0.714 91 K HN 0.442 nan 8.250 nan 0.000 0.447 92 D N 1.022 121.292 120.400 -0.215 0.000 2.339 92 D HA 0.016 4.656 4.640 0.000 0.000 0.217 92 D C -0.462 175.814 176.300 -0.041 0.000 1.050 92 D CA 0.170 54.111 54.000 -0.097 0.000 0.856 92 D CB -0.048 40.715 40.800 -0.063 0.000 0.922 92 D HN 0.212 nan 8.370 nan 0.000 0.518 93 D N 1.667 122.050 120.400 -0.029 0.000 2.472 93 D HA -0.042 4.598 4.640 0.000 0.000 0.237 93 D C 0.649 177.030 176.300 0.135 0.000 1.141 93 D CA 0.414 54.443 54.000 0.047 0.000 0.875 93 D CB 0.901 41.717 40.800 0.027 0.000 1.192 93 D HN 0.101 nan 8.370 nan 0.000 0.450 94 E N 1.328 121.589 120.200 0.101 0.000 2.392 94 E HA 0.081 4.431 4.350 0.000 0.000 0.264 94 E C -0.326 176.363 176.600 0.147 0.000 1.024 94 E CA -0.455 55.995 56.400 0.083 0.000 0.903 94 E CB 0.565 30.289 29.700 0.041 0.000 0.963 94 E HN 0.331 nan 8.360 nan 0.000 0.432 95 L N 4.591 125.830 121.223 0.027 0.000 2.325 95 L HA 0.187 4.527 4.340 0.000 0.000 0.284 95 L C 0.122 176.986 176.870 -0.011 0.000 1.089 95 L CA -0.062 54.762 54.840 -0.028 0.000 0.836 95 L CB 0.595 42.589 42.059 -0.109 0.000 1.184 95 L HN 0.595 nan 8.230 nan 0.000 0.444 96 T N -0.041 114.554 114.554 0.069 0.000 2.907 96 T HA 0.629 4.979 4.350 0.000 0.000 0.292 96 T C 0.256 174.905 174.700 -0.085 0.000 1.043 96 T CA -0.750 61.331 62.100 -0.032 0.000 1.003 96 T CB 1.794 70.687 68.868 0.041 0.000 1.084 96 T HN 0.515 nan 8.240 nan 0.000 0.483 97 G N 0.833 109.463 108.800 -0.283 0.000 2.544 97 G HA2 0.543 4.503 3.960 0.000 0.000 0.242 97 G HA3 0.543 4.503 3.960 0.000 0.000 0.242 97 G C -0.726 174.225 174.900 0.086 0.000 1.247 97 G CA -0.547 44.318 45.100 -0.392 0.000 0.840 97 G HN 1.009 nan 8.290 nan 0.000 0.578 98 F N 0.000 120.034 119.950 0.141 0.000 2.286 98 F HA 0.000 4.529 4.527 0.003 0.000 0.279 98 F CA 0.000 58.079 58.000 0.132 0.000 1.383 98 F CB 0.000 39.075 39.000 0.125 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574