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_F 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 -0.027 0.000 1.302 2 I N 0.936 121.492 120.570 -0.023 0.000 2.846 2 I HA 0.881 5.053 4.170 0.004 0.000 0.307 2 I C -2.486 173.621 176.117 -0.017 0.000 1.053 2 I CA -2.399 58.889 61.300 -0.019 0.000 1.050 2 I CB 1.873 39.861 38.000 -0.019 0.000 1.239 2 I HN 0.522 nan 8.210 nan 0.000 0.439 3 P HA 0.156 nan 4.420 nan 0.000 0.263 3 P C 0.703 177.997 177.300 -0.010 0.000 1.195 3 P CA 1.111 64.204 63.100 -0.010 0.000 0.762 3 P CB 0.548 32.243 31.700 -0.007 0.000 0.799 4 G N 2.251 111.046 108.800 -0.009 0.000 2.179 4 G HA2 -0.173 3.789 3.960 0.004 0.000 0.260 4 G HA3 -0.173 3.789 3.960 0.004 0.000 0.260 4 G C 0.651 175.543 174.900 -0.014 0.000 0.977 4 G CA -0.180 44.917 45.100 -0.005 0.000 0.641 4 G HN 0.885 nan 8.290 nan 0.000 0.533 5 G N -0.764 108.022 108.800 -0.024 0.000 2.599 5 G HA2 0.610 4.573 3.960 0.004 0.000 0.264 5 G HA3 0.610 4.573 3.960 0.004 0.000 0.264 5 G C -0.024 174.846 174.900 -0.051 0.000 1.200 5 G CA -0.563 44.512 45.100 -0.041 0.000 0.896 5 G HN 0.523 nan 8.290 nan 0.000 0.536 6 L N 0.494 121.666 121.223 -0.086 0.000 2.375 6 L HA 0.329 4.671 4.340 0.004 0.000 0.271 6 L C 1.371 178.194 176.870 -0.079 0.000 1.107 6 L CA -0.001 54.780 54.840 -0.098 0.000 0.806 6 L CB 1.464 43.404 42.059 -0.198 0.000 1.146 6 L HN 0.711 nan 8.230 nan 0.000 0.447 7 S N 1.241 116.899 115.700 -0.071 0.000 2.617 7 S HA 0.251 4.723 4.470 0.004 0.000 0.255 7 S C 0.193 174.734 174.600 -0.099 0.000 1.318 7 S CA -0.751 57.401 58.200 -0.080 0.000 0.978 7 S CB 0.430 63.574 63.200 -0.092 0.000 0.961 7 S HN 0.507 nan 8.310 nan 0.000 0.582 8 E N 0.276 120.416 120.200 -0.099 0.000 2.391 8 E HA 0.455 4.808 4.350 0.004 0.000 0.255 8 E C 0.263 176.771 176.600 -0.152 0.000 1.187 8 E CA -0.171 56.168 56.400 -0.102 0.000 0.941 8 E CB 0.530 30.181 29.700 -0.081 0.000 1.010 8 E HN 0.828 nan 8.360 nan 0.000 0.458 9 A N 1.676 124.415 122.820 -0.135 0.000 2.388 9 A HA 0.355 4.678 4.320 0.004 0.000 0.257 9 A C 0.050 177.522 177.584 -0.186 0.000 1.095 9 A CA -0.040 51.898 52.037 -0.165 0.000 0.791 9 A CB 0.358 19.302 19.000 -0.094 0.000 1.029 9 A HN 0.418 nan 8.150 nan 0.000 0.489 10 K N 1.821 122.051 120.400 -0.283 0.000 2.482 10 K HA 0.503 4.826 4.320 0.004 0.000 0.257 10 K C -3.011 173.594 176.600 0.009 0.000 0.969 10 K CA -1.907 54.278 56.287 -0.171 0.000 0.842 10 K CB 2.066 34.404 32.500 -0.269 0.000 1.359 10 K HN 0.348 nan 8.250 nan 0.000 0.441 11 P HA 0.006 nan 4.420 nan 0.000 0.271 11 P C -0.968 176.502 177.300 0.283 0.000 1.218 11 P CA -0.123 63.070 63.100 0.154 0.000 0.780 11 P CB 0.609 32.369 31.700 0.100 0.000 0.901 12 A N 2.471 125.433 122.820 0.236 0.000 2.520 12 A HA 0.427 4.749 4.320 0.004 0.000 0.235 12 A C 0.651 178.275 177.584 0.067 0.000 1.065 12 A CA 0.551 52.683 52.037 0.159 0.000 0.764 12 A CB -0.613 18.434 19.000 0.079 0.000 1.002 12 A HN 0.628 nan 8.150 nan 0.000 0.502 13 T N -0.763 113.761 114.554 -0.049 0.000 2.940 13 T HA 0.621 4.973 4.350 0.004 0.000 0.288 13 T C -2.264 172.386 174.700 -0.084 0.000 1.045 13 T CA -1.664 60.410 62.100 -0.044 0.000 1.018 13 T CB 1.432 70.268 68.868 -0.053 0.000 1.151 13 T HN 0.232 nan 8.240 nan 0.000 0.529 14 P HA -0.096 nan 4.420 nan 0.000 0.216 14 P C 1.437 178.676 177.300 -0.102 0.000 1.150 14 P CA 1.067 64.128 63.100 -0.065 0.000 0.837 14 P CB 0.116 31.790 31.700 -0.044 0.000 0.786 15 E N -0.415 119.713 120.200 -0.119 0.000 2.110 15 E HA -0.179 4.173 4.350 0.004 0.000 0.193 15 E C 1.715 178.171 176.600 -0.240 0.000 0.988 15 E CA 1.074 57.381 56.400 -0.155 0.000 0.804 15 E CB -0.293 29.326 29.700 -0.135 0.000 0.745 15 E HN 0.033 nan 8.360 nan 0.000 0.458 16 I N 1.191 121.582 120.570 -0.299 0.000 2.286 16 I HA -0.199 3.973 4.170 0.004 0.000 0.245 16 I C 2.571 178.546 176.117 -0.238 0.000 1.104 16 I CA 1.135 62.208 61.300 -0.378 0.000 1.397 16 I CB -1.364 36.321 38.000 -0.525 0.000 1.072 16 I HN 0.259 nan 8.210 nan 0.000 0.417 17 Q N 1.536 121.239 119.800 -0.160 0.000 2.124 17 Q HA -0.208 4.134 4.340 0.004 0.000 0.202 17 Q C 2.004 177.935 176.000 -0.114 0.000 0.977 17 Q CA 1.737 57.474 55.803 -0.109 0.000 0.850 17 Q CB -0.126 28.569 28.738 -0.072 0.000 0.901 17 Q HN 0.509 nan 8.270 nan 0.000 0.429 18 E N -0.257 119.868 120.200 -0.126 0.000 2.110 18 E HA -0.172 4.181 4.350 0.004 0.000 0.193 18 E C 1.996 178.512 176.600 -0.139 0.000 0.988 18 E CA 1.341 57.672 56.400 -0.115 0.000 0.804 18 E CB -0.197 29.439 29.700 -0.108 0.000 0.745 18 E HN 0.446 nan 8.360 nan 0.000 0.458 19 I N 0.598 121.047 120.570 -0.201 0.000 2.226 19 I HA -0.259 3.913 4.170 0.004 0.000 0.245 19 I C 2.328 178.349 176.117 -0.161 0.000 1.100 19 I CA 0.776 61.939 61.300 -0.229 0.000 1.374 19 I CB -0.181 37.578 38.000 -0.401 0.000 1.057 19 I HN -0.003 nan 8.210 nan 0.000 0.413 20 V N 0.808 120.637 119.914 -0.142 0.000 2.295 20 V HA -0.309 3.813 4.120 0.004 0.000 0.246 20 V C 2.057 178.101 176.094 -0.083 0.000 1.049 20 V CA 2.067 64.308 62.300 -0.099 0.000 1.024 20 V CB -0.685 31.089 31.823 -0.083 0.000 0.648 20 V HN 0.406 nan 8.190 nan 0.000 0.447 21 D N -0.065 120.289 120.400 -0.078 0.000 2.144 21 D HA -0.155 4.488 4.640 0.004 0.000 0.199 21 D C 2.238 178.505 176.300 -0.055 0.000 0.984 21 D CA 1.187 55.151 54.000 -0.059 0.000 0.834 21 D CB -0.214 40.554 40.800 -0.053 0.000 0.955 21 D HN 0.434 nan 8.370 nan 0.000 0.465 22 K N 0.230 120.590 120.400 -0.066 0.000 2.148 22 K HA -0.056 4.266 4.320 0.004 0.000 0.204 22 K C 1.977 178.549 176.600 -0.046 0.000 1.050 22 K CA 0.856 57.109 56.287 -0.056 0.000 0.942 22 K CB 0.205 32.663 32.500 -0.069 0.000 0.724 22 K HN 0.164 nan 8.250 nan 0.000 0.446 23 V N -1.667 118.215 119.914 -0.052 0.000 3.649 23 V HA 0.077 4.200 4.120 0.004 0.000 0.275 23 V C 1.841 177.912 176.094 -0.039 0.000 1.281 23 V CA 0.495 62.774 62.300 -0.034 0.000 1.143 23 V CB -0.139 31.668 31.823 -0.027 0.000 0.892 23 V HN 0.103 nan 8.190 nan 0.000 0.441 24 K N 1.452 121.822 120.400 -0.050 0.000 2.089 24 K HA -0.147 4.175 4.320 0.004 0.000 0.210 24 K C -0.225 176.360 176.600 -0.025 0.000 1.048 24 K CA 2.294 58.547 56.287 -0.056 0.000 0.926 24 K CB -1.104 31.371 32.500 -0.041 0.000 0.714 24 K HN 0.472 nan 8.250 nan 0.000 0.448 25 P HA -0.161 nan 4.420 nan 0.000 0.216 25 P C 0.757 178.066 177.300 0.015 0.000 1.150 25 P CA 1.433 64.538 63.100 0.009 0.000 0.837 25 P CB 0.026 31.730 31.700 0.006 0.000 0.786 26 Q N -1.053 118.754 119.800 0.011 0.000 2.124 26 Q HA -0.144 4.199 4.340 0.004 0.000 0.202 26 Q C 2.116 178.131 176.000 0.025 0.000 0.977 26 Q CA 0.950 56.772 55.803 0.031 0.000 0.850 26 Q CB -0.875 27.889 28.738 0.043 0.000 0.901 26 Q HN 0.186 nan 8.270 nan 0.000 0.429 27 L N 1.351 122.550 121.223 -0.041 0.000 2.083 27 L HA -0.183 4.159 4.340 0.004 0.000 0.209 27 L C 1.868 178.696 176.870 -0.071 0.000 1.083 27 L CA 1.811 56.552 54.840 -0.165 0.000 0.752 27 L CB -0.177 41.673 42.059 -0.349 0.000 0.899 27 L HN 0.137 nan 8.230 nan 0.000 0.433 28 E N -0.812 119.405 120.200 0.027 0.000 2.152 28 E HA -0.250 4.103 4.350 0.004 0.000 0.192 28 E C 1.974 178.621 176.600 0.078 0.000 0.983 28 E CA 1.140 57.611 56.400 0.118 0.000 0.818 28 E CB -0.025 29.737 29.700 0.105 0.000 0.758 28 E HN 0.656 nan 8.360 nan 0.000 0.467 29 E N 1.459 121.694 120.200 0.059 0.000 2.072 29 E HA -0.175 4.178 4.350 0.004 0.000 0.190 29 E C 1.785 178.434 176.600 0.082 0.000 0.982 29 E CA 0.965 57.401 56.400 0.060 0.000 0.803 29 E CB 0.203 29.935 29.700 0.053 0.000 0.755 29 E HN 0.060 nan 8.360 nan 0.000 0.453 30 K N -0.235 120.231 120.400 0.110 0.000 2.057 30 K HA -0.077 4.245 4.320 0.004 0.000 0.206 30 K C 2.280 178.995 176.600 0.192 0.000 1.050 30 K CA 1.730 58.122 56.287 0.176 0.000 0.935 30 K CB -0.109 32.576 32.500 0.308 0.000 0.715 30 K HN 0.260 nan 8.250 nan 0.000 0.439 31 T N -1.784 112.856 114.554 0.143 0.000 3.088 31 T HA -0.036 4.316 4.350 0.004 0.000 0.259 31 T C 0.815 175.579 174.700 0.107 0.000 1.122 31 T CA 0.413 62.603 62.100 0.150 0.000 1.095 31 T CB -0.298 68.651 68.868 0.135 0.000 0.930 31 T HN 0.361 nan 8.240 nan 0.000 0.508 32 N N 0.680 119.431 118.700 0.086 0.000 2.741 32 N HA -0.173 4.569 4.740 0.004 0.000 0.251 32 N C -0.861 174.660 175.510 0.018 0.000 1.112 32 N CA 0.639 53.718 53.050 0.049 0.000 0.750 32 N CB -0.522 37.990 38.487 0.041 0.000 1.119 32 N HN 0.711 nan 8.380 nan 0.000 0.561 33 E N -0.194 120.017 120.200 0.018 0.000 2.359 33 E HA 0.387 4.740 4.350 0.004 0.000 0.266 33 E C -0.241 176.262 176.600 -0.161 0.000 0.920 33 E CA -0.615 55.717 56.400 -0.114 0.000 0.788 33 E CB 1.672 31.244 29.700 -0.213 0.000 1.279 33 E HN 0.292 nan 8.360 nan 0.000 0.438 34 T N -1.284 113.092 114.554 -0.296 0.000 2.925 34 T HA 0.585 4.938 4.350 0.004 0.000 0.285 34 T C -0.930 173.471 174.700 -0.499 0.000 1.021 34 T CA -0.613 61.356 62.100 -0.218 0.000 1.042 34 T CB 0.538 69.346 68.868 -0.101 0.000 1.037 34 T HN 0.333 nan 8.240 nan 0.000 0.481 35 Y N 0.120 120.391 120.300 -0.048 0.000 2.391 35 Y HA 0.591 5.142 4.550 0.003 0.000 0.341 35 Y C 1.179 177.053 175.900 -0.043 0.000 0.965 35 Y CA -1.058 57.012 58.100 -0.051 0.000 1.067 35 Y CB 2.104 40.525 38.460 -0.064 0.000 1.199 35 Y HN 0.979 nan 8.280 nan 0.000 0.450 36 G N 2.328 111.158 108.800 0.051 0.000 2.679 36 G HA2 -0.014 3.949 3.960 0.004 0.000 0.185 36 G HA3 -0.014 3.949 3.960 0.004 0.000 0.185 36 G C -0.038 174.888 174.900 0.045 0.000 1.656 36 G CA -0.098 45.020 45.100 0.029 0.000 0.892 36 G HN 0.309 nan 8.290 nan 0.000 0.389 37 K N 0.293 120.707 120.400 0.024 0.000 2.205 37 K HA 0.377 4.700 4.320 0.004 0.000 0.279 37 K C -1.208 175.400 176.600 0.015 0.000 1.027 37 K CA -0.519 55.776 56.287 0.012 0.000 0.932 37 K CB 1.431 33.930 32.500 -0.003 0.000 1.032 37 K HN 0.042 nan 8.250 nan 0.000 0.466 38 L N 3.882 125.102 121.223 -0.005 0.000 2.294 38 L HA 0.269 4.612 4.340 0.004 0.000 0.283 38 L C -0.435 176.417 176.870 -0.030 0.000 1.015 38 L CA -0.265 54.557 54.840 -0.030 0.000 0.831 38 L CB 1.147 43.162 42.059 -0.073 0.000 1.217 38 L HN 0.525 nan 8.230 nan 0.000 0.420 39 E N 2.909 123.092 120.200 -0.028 0.000 2.146 39 E HA 0.590 4.942 4.350 0.004 0.000 0.282 39 E C -0.337 176.270 176.600 0.011 0.000 0.989 39 E CA -0.568 55.825 56.400 -0.012 0.000 0.799 39 E CB 1.346 31.040 29.700 -0.010 0.000 1.088 39 E HN 0.682 nan 8.360 nan 0.000 0.397 40 A N 2.942 125.769 122.820 0.011 0.000 2.401 40 A HA 0.257 4.580 4.320 0.004 0.000 0.259 40 A C 0.635 178.262 177.584 0.072 0.000 1.103 40 A CA -0.423 51.636 52.037 0.036 0.000 0.789 40 A CB 0.631 19.628 19.000 -0.006 0.000 1.035 40 A HN 0.564 nan 8.150 nan 0.000 0.491 41 V N 1.468 121.454 119.914 0.121 0.000 3.090 41 V HA 0.200 4.323 4.120 0.004 0.000 0.237 41 V C 0.673 176.854 176.094 0.145 0.000 1.209 41 V CA 1.310 63.694 62.300 0.141 0.000 1.209 41 V CB -0.031 31.914 31.823 0.204 0.000 0.971 41 V HN 0.926 nan 8.190 nan 0.000 0.477 42 Q N -0.409 119.489 119.800 0.162 0.000 2.482 42 Q HA 0.509 4.852 4.340 0.004 0.000 0.286 42 Q C -2.086 174.065 176.000 0.252 0.000 1.007 42 Q CA -0.733 55.173 55.803 0.172 0.000 0.801 42 Q CB 2.790 31.574 28.738 0.077 0.000 1.455 42 Q HN 0.380 nan 8.270 nan 0.000 0.398 43 Y N -0.933 119.396 120.300 0.047 0.000 2.638 43 Y HA 0.712 5.264 4.550 0.004 0.000 0.335 43 Y C -1.895 174.055 175.900 0.084 0.000 1.155 43 Y CA -0.995 57.154 58.100 0.083 0.000 1.046 43 Y CB 1.481 40.015 38.460 0.123 0.000 1.303 43 Y HN 0.543 nan 8.280 nan 0.000 0.460 44 K N 0.951 121.398 120.400 0.077 0.000 2.443 44 K HA 0.740 5.062 4.320 0.004 0.000 0.251 44 K C -1.209 175.486 176.600 0.158 0.000 0.972 44 K CA -0.919 55.343 56.287 -0.042 0.000 0.833 44 K CB 2.595 35.085 32.500 -0.016 0.000 1.317 44 K HN 0.933 nan 8.250 nan 0.000 0.441 45 T N -1.668 112.909 114.554 0.039 0.000 2.924 45 T HA 0.435 4.788 4.350 0.004 0.000 0.291 45 T C -0.952 173.750 174.700 0.002 0.000 1.045 45 T CA -0.893 61.201 62.100 -0.009 0.000 1.015 45 T CB 1.974 70.783 68.868 -0.098 0.000 1.103 45 T HN 0.538 nan 8.240 nan 0.000 0.496 46 Q N 1.290 121.083 119.800 -0.012 0.000 2.289 46 Q HA 0.556 4.898 4.340 0.004 0.000 0.270 46 Q C -1.836 174.156 176.000 -0.013 0.000 1.038 46 Q CA -0.843 54.976 55.803 0.027 0.000 0.812 46 Q CB 2.473 31.306 28.738 0.159 0.000 1.300 46 Q HN 0.673 nan 8.270 nan 0.000 0.427 47 V N 4.619 124.526 119.914 -0.011 0.000 2.498 47 V HA 0.359 4.482 4.120 0.004 0.000 0.279 47 V C 0.602 176.712 176.094 0.026 0.000 1.048 47 V CA 0.001 62.297 62.300 -0.006 0.000 0.967 47 V CB 0.785 32.603 31.823 -0.008 0.000 0.988 47 V HN 0.678 nan 8.190 nan 0.000 0.473 48 V N 2.531 122.480 119.914 0.059 0.000 4.504 48 V HA 0.819 4.942 4.120 0.004 0.000 0.298 48 V C 0.615 176.767 176.094 0.097 0.000 1.446 48 V CA -0.405 61.941 62.300 0.076 0.000 0.890 48 V CB 1.147 33.027 31.823 0.094 0.000 1.281 48 V HN 0.773 nan 8.190 nan 0.000 0.461 49 A N 0.343 123.241 122.820 0.130 0.000 3.063 49 A HA 0.753 5.075 4.320 0.004 0.000 0.263 49 A C 0.822 178.563 177.584 0.260 0.000 1.736 49 A CA 0.768 52.892 52.037 0.146 0.000 1.408 49 A CB -1.659 17.408 19.000 0.111 0.000 1.108 49 A HN 2.528 nan 8.150 nan 0.000 0.621 50 G N -0.424 108.468 108.800 0.154 0.000 2.265 50 G HA2 0.260 4.222 3.960 0.004 0.000 0.246 50 G HA3 0.260 4.222 3.960 0.004 0.000 0.246 50 G C -0.541 174.374 174.900 0.026 0.000 1.299 50 G CA -0.231 44.895 45.100 0.043 0.000 1.117 50 G HN 0.863 nan 8.290 nan 0.000 0.485 51 T N 0.956 115.447 114.554 -0.105 0.000 2.881 51 T HA 0.614 4.967 4.350 0.004 0.000 0.290 51 T C -0.393 174.249 174.700 -0.097 0.000 1.000 51 T CA -0.583 61.441 62.100 -0.128 0.000 0.978 51 T CB 1.449 70.156 68.868 -0.269 0.000 0.997 51 T HN 0.646 nan 8.240 nan 0.000 0.443 52 N N 1.271 119.922 118.700 -0.082 0.000 2.430 52 N HA 0.482 5.225 4.740 0.004 0.000 0.292 52 N C -1.434 173.901 175.510 -0.291 0.000 1.051 52 N CA -0.628 52.355 53.050 -0.111 0.000 0.917 52 N CB 1.200 39.605 38.487 -0.136 0.000 1.164 52 N HN 0.503 nan 8.380 nan 0.000 0.484 53 Y N 1.724 121.928 120.300 -0.159 0.000 2.335 53 Y HA 0.303 4.855 4.550 0.004 0.000 0.338 53 Y C -0.790 174.996 175.900 -0.190 0.000 0.977 53 Y CA -0.619 57.458 58.100 -0.039 0.000 1.114 53 Y CB 0.746 39.197 38.460 -0.015 0.000 1.182 53 Y HN 0.457 nan 8.280 nan 0.000 0.463 54 Y N 4.327 124.735 120.300 0.179 0.000 2.353 54 Y HA 0.560 5.112 4.550 0.004 0.000 0.340 54 Y C -0.281 175.719 175.900 0.167 0.000 0.972 54 Y CA -0.725 57.446 58.100 0.117 0.000 1.157 54 Y CB 0.783 39.262 38.460 0.032 0.000 1.157 54 Y HN 0.368 nan 8.280 nan 0.000 0.495 55 I N 3.980 124.702 120.570 0.254 0.000 2.447 55 I HA 0.294 4.467 4.170 0.004 0.000 0.287 55 I C -0.498 175.706 176.117 0.144 0.000 1.023 55 I CA -1.091 60.327 61.300 0.197 0.000 1.083 55 I CB 1.878 39.960 38.000 0.136 0.000 1.245 55 I HN 0.420 nan 8.210 nan 0.000 0.434 56 K N 6.896 127.343 120.400 0.080 0.000 2.312 56 K HA 0.536 4.859 4.320 0.004 0.000 0.287 56 K C -0.834 175.896 176.600 0.216 0.000 1.062 56 K CA -0.373 55.995 56.287 0.134 0.000 0.934 56 K CB 1.047 33.582 32.500 0.059 0.000 1.027 56 K HN 0.555 nan 8.250 nan 0.000 0.478 57 V N 1.620 121.681 119.914 0.245 0.000 2.735 57 V HA 0.593 4.716 4.120 0.004 0.000 0.310 57 V C -0.770 175.362 176.094 0.064 0.000 1.061 57 V CA -1.185 61.192 62.300 0.129 0.000 0.913 57 V CB 1.658 33.503 31.823 0.037 0.000 1.005 57 V HN 0.855 nan 8.190 nan 0.000 0.428 58 R N 2.452 122.899 120.500 -0.088 0.000 2.407 58 R HA 0.856 5.198 4.340 0.004 0.000 0.303 58 R C -0.338 175.830 176.300 -0.220 0.000 0.981 58 R CA 0.143 55.989 56.100 -0.423 0.000 0.905 58 R CB 1.678 31.741 30.300 -0.395 0.000 1.099 58 R HN 1.191 nan 8.270 nan 0.000 0.459 59 A N 2.565 125.255 122.820 -0.217 0.000 2.437 59 A HA 0.659 4.981 4.320 0.004 0.000 0.288 59 A C 0.714 178.260 177.584 -0.063 0.000 1.201 59 A CA -0.295 51.709 52.037 -0.055 0.000 0.795 59 A CB 0.741 19.790 19.000 0.081 0.000 1.359 59 A HN 0.863 nan 8.150 nan 0.000 0.435 60 G N 0.844 109.638 108.800 -0.010 0.000 3.725 60 G HA2 -0.339 3.624 3.960 0.004 0.000 0.331 60 G HA3 -0.339 3.624 3.960 0.004 0.000 0.331 60 G C 0.240 175.116 174.900 -0.041 0.000 0.871 60 G CA 1.369 46.451 45.100 -0.029 0.000 0.725 60 G HN 1.288 nan 8.290 nan 0.000 1.346 61 D N 1.105 121.485 120.400 -0.034 0.000 2.608 61 D HA 0.183 4.826 4.640 0.004 0.000 0.224 61 D C 0.497 176.781 176.300 -0.026 0.000 1.123 61 D CA -0.381 53.604 54.000 -0.025 0.000 1.030 61 D CB -0.684 40.107 40.800 -0.015 0.000 1.093 61 D HN 0.277 nan 8.370 nan 0.000 0.497 62 N N 1.104 119.769 118.700 -0.058 0.000 2.701 62 N HA -0.225 4.517 4.740 0.004 0.000 0.252 62 N C -0.591 174.861 175.510 -0.098 0.000 1.002 62 N CA 0.726 53.716 53.050 -0.099 0.000 0.758 62 N CB -0.476 38.011 38.487 -0.001 0.000 0.937 62 N HN 0.549 nan 8.380 nan 0.000 0.538 63 K N 0.011 120.344 120.400 -0.111 0.000 2.118 63 K HA 0.330 4.652 4.320 0.004 0.000 0.264 63 K C -0.361 176.135 176.600 -0.173 0.000 1.000 63 K CA -0.238 56.035 56.287 -0.024 0.000 0.929 63 K CB 0.716 33.228 32.500 0.020 0.000 1.021 63 K HN 0.066 nan 8.250 nan 0.000 0.463 64 Y N 0.723 121.054 120.300 0.050 0.000 2.485 64 Y HA 0.441 4.993 4.550 0.004 0.000 0.345 64 Y C 0.164 176.098 175.900 0.057 0.000 0.998 64 Y CA -0.775 57.368 58.100 0.071 0.000 1.059 64 Y CB 1.841 40.356 38.460 0.091 0.000 1.234 64 Y HN 0.322 nan 8.280 nan 0.000 0.461 65 M N 1.888 121.630 119.600 0.236 0.000 2.619 65 M HA 0.440 4.922 4.480 0.004 0.000 0.297 65 M C -1.676 174.861 176.300 0.395 0.000 1.229 65 M CA -0.925 54.485 55.300 0.184 0.000 0.860 65 M CB 2.246 34.891 32.600 0.076 0.000 1.741 65 M HN 0.547 nan 8.290 nan 0.000 0.462 66 H N 2.063 121.238 119.070 0.176 0.000 2.511 66 H HA 0.587 5.146 4.556 0.004 0.000 0.328 66 H C -1.066 174.480 175.328 0.364 0.000 1.044 66 H CA -0.467 55.745 56.048 0.274 0.000 1.212 66 H CB 0.875 30.832 29.762 0.325 0.000 1.428 66 H HN 0.454 nan 8.280 nan 0.000 0.483 67 L N 2.472 123.947 121.223 0.420 0.000 2.325 67 L HA 0.430 4.773 4.340 0.004 0.000 0.279 67 L C 0.444 177.495 176.870 0.301 0.000 1.054 67 L CA -0.716 54.340 54.840 0.360 0.000 0.804 67 L CB 1.328 43.489 42.059 0.170 0.000 1.200 67 L HN 0.360 nan 8.230 nan 0.000 0.436 68 K N 2.540 123.076 120.400 0.228 0.000 2.394 68 K HA 0.587 4.910 4.320 0.004 0.000 0.260 68 K C -1.589 174.977 176.600 -0.057 0.000 0.967 68 K CA -0.496 55.671 56.287 -0.199 0.000 0.855 68 K CB 1.664 33.851 32.500 -0.523 0.000 1.101 68 K HN 0.385 nan 8.250 nan 0.000 0.433 69 V N 5.619 125.500 119.914 -0.054 0.000 2.444 69 V HA 0.356 4.478 4.120 0.004 0.000 0.294 69 V C -0.830 175.351 176.094 0.146 0.000 1.022 69 V CA -0.920 61.417 62.300 0.063 0.000 0.850 69 V CB 1.012 32.859 31.823 0.042 0.000 0.992 69 V HN 0.679 nan 8.190 nan 0.000 0.426 70 F N 5.174 125.122 119.950 -0.003 0.000 2.410 70 F HA 0.529 5.059 4.527 0.005 0.000 0.349 70 F C 0.206 176.040 175.800 0.058 0.000 1.117 70 F CA -0.804 57.201 58.000 0.008 0.000 1.104 70 F CB 1.007 39.994 39.000 -0.021 0.000 1.122 70 F HN 0.465 nan 8.300 nan 0.000 0.483 71 K N 5.234 125.383 120.400 -0.418 0.000 2.264 71 K HA 0.379 4.701 4.320 0.004 0.000 0.277 71 K C -0.270 175.765 176.600 -0.941 0.000 1.067 71 K CA -0.430 55.605 56.287 -0.420 0.000 0.900 71 K CB 0.615 33.088 32.500 -0.046 0.000 1.124 71 K HN 0.775 nan 8.250 nan 0.000 0.469 72 S N 3.314 118.523 115.700 -0.819 0.000 2.580 72 S HA 0.089 4.562 4.470 0.004 0.000 0.266 72 S C 0.499 174.911 174.600 -0.313 0.000 1.354 72 S CA -0.594 57.202 58.200 -0.674 0.000 1.008 72 S CB 0.354 63.451 63.200 -0.172 0.000 0.898 72 S HN 0.503 nan 8.310 nan 0.000 0.555 73 L N 2.128 123.275 121.223 -0.127 0.000 2.473 73 L HA 0.148 4.491 4.340 0.004 0.000 0.268 73 L C -1.361 175.486 176.870 -0.039 0.000 1.215 73 L CA -1.578 53.230 54.840 -0.053 0.000 0.823 73 L CB -0.074 41.993 42.059 0.014 0.000 1.099 73 L HN 0.442 nan 8.230 nan 0.000 0.483 74 P HA -0.198 nan 4.420 nan 0.000 0.218 74 P C 1.371 178.666 177.300 -0.009 0.000 1.154 74 P CA 1.596 64.684 63.100 -0.020 0.000 0.872 74 P CB 0.044 31.736 31.700 -0.013 0.000 0.790 75 G N -0.942 107.859 108.800 0.001 0.000 2.499 75 G HA2 -0.252 3.711 3.960 0.004 0.000 0.221 75 G HA3 -0.252 3.711 3.960 0.004 0.000 0.221 75 G C 1.129 176.036 174.900 0.012 0.000 1.109 75 G CA 0.762 45.867 45.100 0.009 0.000 0.749 75 G HN 0.310 nan 8.290 nan 0.000 0.568 76 Q N -0.574 119.233 119.800 0.011 0.000 2.189 76 Q HA 0.276 4.619 4.340 0.004 0.000 0.221 76 Q C 0.801 176.799 176.000 -0.003 0.000 0.848 76 Q CA -0.282 55.531 55.803 0.017 0.000 1.007 76 Q CB -0.255 28.510 28.738 0.045 0.000 1.116 76 Q HN 0.559 nan 8.270 nan 0.000 0.481 77 N N 1.644 120.337 118.700 -0.011 0.000 2.741 77 N HA -0.286 4.457 4.740 0.004 0.000 0.251 77 N C -0.963 174.526 175.510 -0.036 0.000 1.112 77 N CA 0.659 53.698 53.050 -0.019 0.000 0.750 77 N CB -0.211 38.269 38.487 -0.011 0.000 1.119 77 N HN 0.501 nan 8.380 nan 0.000 0.561 78 E N -1.059 119.108 120.200 -0.055 0.000 2.722 78 E HA -0.226 4.126 4.350 0.004 0.000 0.265 78 E C -0.911 175.634 176.600 -0.092 0.000 1.081 78 E CA 0.998 57.344 56.400 -0.090 0.000 0.781 78 E CB -1.047 28.611 29.700 -0.069 0.000 1.372 78 E HN 0.485 nan 8.360 nan 0.000 0.423 79 D N 0.597 120.957 120.400 -0.067 0.000 2.493 79 D HA 0.073 4.716 4.640 0.004 0.000 0.240 79 D C 0.483 176.747 176.300 -0.059 0.000 1.142 79 D CA 0.538 54.514 54.000 -0.040 0.000 0.872 79 D CB 0.499 41.301 40.800 0.003 0.000 1.173 79 D HN 0.168 nan 8.370 nan 0.000 0.467 80 L N 2.277 123.474 121.223 -0.043 0.000 2.292 80 L HA 0.391 4.734 4.340 0.004 0.000 0.284 80 L C -0.265 176.620 176.870 0.026 0.000 1.065 80 L CA -0.690 54.128 54.840 -0.036 0.000 0.806 80 L CB 1.216 43.240 42.059 -0.058 0.000 1.175 80 L HN 0.016 nan 8.230 nan 0.000 0.431 81 V N 4.246 124.210 119.914 0.085 0.000 2.525 81 V HA 0.238 4.360 4.120 0.004 0.000 0.299 81 V C -0.333 175.839 176.094 0.129 0.000 1.034 81 V CA -0.623 61.752 62.300 0.126 0.000 0.863 81 V CB 2.088 34.034 31.823 0.206 0.000 0.999 81 V HN 0.463 nan 8.190 nan 0.000 0.423 82 L N 5.250 126.534 121.223 0.102 0.000 2.407 82 L HA 0.387 4.729 4.340 0.004 0.000 0.282 82 L C 1.346 178.296 176.870 0.132 0.000 1.110 82 L CA 0.997 55.909 54.840 0.121 0.000 0.863 82 L CB 1.088 43.223 42.059 0.127 0.000 1.207 82 L HN 0.907 nan 8.230 nan 0.000 0.454 83 T N 0.685 115.303 114.554 0.107 0.000 3.040 83 T HA 0.594 4.947 4.350 0.004 0.000 0.250 83 T C 0.618 175.352 174.700 0.057 0.000 1.058 83 T CA 0.178 62.313 62.100 0.058 0.000 0.988 83 T CB 0.085 68.953 68.868 -0.001 0.000 0.993 83 T HN 0.780 nan 8.240 nan 0.000 0.519 84 G N 0.464 109.344 108.800 0.133 0.000 2.387 84 G HA2 0.522 4.485 3.960 0.004 0.000 0.294 84 G HA3 0.522 4.485 3.960 0.004 0.000 0.294 84 G C -2.070 173.054 174.900 0.373 0.000 1.509 84 G CA -0.966 44.224 45.100 0.150 0.000 0.806 84 G HN 0.503 nan 8.290 nan 0.000 0.546 85 Y N -2.080 118.415 120.300 0.324 0.000 2.624 85 Y HA 0.793 5.345 4.550 0.003 0.000 0.334 85 Y C -0.798 175.018 175.900 -0.140 0.000 1.155 85 Y CA -1.421 56.795 58.100 0.194 0.000 1.046 85 Y CB 1.166 39.690 38.460 0.107 0.000 1.316 85 Y HN 0.558 nan 8.280 nan 0.000 0.457 86 Q N 2.152 121.925 119.800 -0.045 0.000 2.330 86 Q HA 0.665 5.007 4.340 0.004 0.000 0.269 86 Q C -0.635 175.364 176.000 -0.002 0.000 1.022 86 Q CA -1.264 54.419 55.803 -0.199 0.000 0.796 86 Q CB 3.273 31.751 28.738 -0.432 0.000 1.271 86 Q HN 0.758 nan 8.270 nan 0.000 0.450 87 V N -1.413 118.522 119.914 0.033 0.000 3.211 87 V HA 0.466 4.588 4.120 0.004 0.000 0.319 87 V C -0.126 175.970 176.094 0.004 0.000 1.096 87 V CA -0.631 61.702 62.300 0.056 0.000 1.029 87 V CB 1.407 33.296 31.823 0.110 0.000 1.137 87 V HN 0.862 nan 8.190 nan 0.000 0.453 88 D N -0.330 120.090 120.400 0.032 0.000 2.723 88 D HA -0.122 4.521 4.640 0.004 0.000 0.236 88 D C -0.006 176.293 176.300 -0.002 0.000 1.138 88 D CA 0.894 54.910 54.000 0.027 0.000 0.676 88 D CB -0.793 40.018 40.800 0.017 0.000 1.069 88 D HN 0.741 nan 8.370 nan 0.000 0.430 89 K N 0.605 120.999 120.400 -0.009 0.000 2.090 89 K HA 0.348 4.671 4.320 0.004 0.000 0.250 89 K C 0.930 177.545 176.600 0.024 0.000 1.004 89 K CA -0.526 55.709 56.287 -0.086 0.000 0.919 89 K CB 0.993 33.313 32.500 -0.300 0.000 1.045 89 K HN 0.049 nan 8.250 nan 0.000 0.471 90 N N 1.361 120.027 118.700 -0.057 0.000 2.489 90 N HA 0.062 4.804 4.740 0.004 0.000 0.284 90 N C 0.983 176.286 175.510 -0.345 0.000 1.158 90 N CA -0.337 52.656 53.050 -0.096 0.000 0.965 90 N CB 1.609 40.053 38.487 -0.073 0.000 1.195 90 N HN 0.465 nan 8.380 nan 0.000 0.506 91 K N 0.629 120.639 120.400 -0.650 0.000 2.044 91 K HA -0.174 4.148 4.320 0.004 0.000 0.210 91 K C 0.003 176.347 176.600 -0.426 0.000 1.049 91 K CA 1.662 57.323 56.287 -1.044 0.000 0.927 91 K CB 0.105 32.223 32.500 -0.637 0.000 0.713 91 K HN 0.432 nan 8.250 nan 0.000 0.443 92 D N 1.090 121.362 120.400 -0.214 0.000 2.339 92 D HA 0.007 4.650 4.640 0.004 0.000 0.217 92 D C -0.449 175.828 176.300 -0.039 0.000 1.050 92 D CA 0.216 54.156 54.000 -0.100 0.000 0.856 92 D CB -0.085 40.677 40.800 -0.064 0.000 0.922 92 D HN 0.208 nan 8.370 nan 0.000 0.518 93 D N 1.669 122.054 120.400 -0.024 0.000 2.488 93 D HA -0.053 4.590 4.640 0.004 0.000 0.238 93 D C 0.672 177.060 176.300 0.148 0.000 1.138 93 D CA 0.416 54.447 54.000 0.052 0.000 0.873 93 D CB 0.853 41.667 40.800 0.024 0.000 1.183 93 D HN 0.132 nan 8.370 nan 0.000 0.458 94 E N 1.506 121.772 120.200 0.110 0.000 2.392 94 E HA 0.078 4.430 4.350 0.004 0.000 0.264 94 E C -0.357 176.346 176.600 0.171 0.000 1.024 94 E CA -0.478 55.978 56.400 0.095 0.000 0.903 94 E CB 0.567 30.295 29.700 0.048 0.000 0.963 94 E HN 0.338 nan 8.360 nan 0.000 0.432 95 L N 4.476 125.728 121.223 0.049 0.000 2.315 95 L HA 0.195 4.537 4.340 0.004 0.000 0.283 95 L C 0.088 176.964 176.870 0.010 0.000 1.089 95 L CA -0.019 54.822 54.840 0.002 0.000 0.833 95 L CB 0.692 42.695 42.059 -0.092 0.000 1.170 95 L HN 0.609 nan 8.230 nan 0.000 0.442 96 T N 0.030 114.638 114.554 0.089 0.000 2.893 96 T HA 0.612 4.964 4.350 0.004 0.000 0.291 96 T C 0.240 174.889 174.700 -0.086 0.000 1.028 96 T CA -0.736 61.349 62.100 -0.025 0.000 0.995 96 T CB 1.767 70.663 68.868 0.046 0.000 1.051 96 T HN 0.542 nan 8.240 nan 0.000 0.470 97 G N 1.114 109.719 108.800 -0.325 0.000 2.554 97 G HA2 0.524 4.486 3.960 0.004 0.000 0.238 97 G HA3 0.524 4.486 3.960 0.004 0.000 0.238 97 G C -0.649 174.284 174.900 0.056 0.000 1.259 97 G CA -0.499 44.328 45.100 -0.456 0.000 0.843 97 G HN 1.036 nan 8.290 nan 0.000 0.582 98 F N 0.000 120.032 119.950 0.137 0.000 2.286 98 F HA 0.000 4.529 4.527 0.004 0.000 0.279 98 F CA 0.000 58.078 58.000 0.130 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