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 2x5h_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASLKEIIDEL GKQAKEQNKI ASRIMKIKGI KRIVVQLNAV PQDGKIRYSM DATA SEQUENCE TIHSQNNFRK QIGITPQDAE DLKLIAEFLE KYSDFLNEYV KFT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 S N 1.118 116.817 115.700 -0.003 0.000 2.571 3 S HA 0.230 4.694 4.470 -0.010 0.000 0.297 3 S C 1.178 175.771 174.600 -0.011 0.000 1.234 3 S CA 0.336 58.532 58.200 -0.007 0.000 1.120 3 S CB 0.213 63.409 63.200 -0.006 0.000 0.923 3 S HN 0.937 nan 8.310 nan 0.000 0.504 4 L N 6.511 127.723 121.223 -0.017 0.000 2.109 4 L HA 0.083 4.417 4.340 -0.010 0.000 0.207 4 L C 2.336 179.182 176.870 -0.040 0.000 1.086 4 L CA 2.036 56.860 54.840 -0.026 0.000 0.760 4 L CB -0.824 41.217 42.059 -0.030 0.000 0.910 4 L HN 0.861 nan 8.230 nan 0.000 0.437 5 K N -0.504 119.872 120.400 -0.041 0.000 2.063 5 K HA -0.256 4.058 4.320 -0.010 0.000 0.208 5 K C 2.038 178.617 176.600 -0.035 0.000 1.048 5 K CA 1.990 58.247 56.287 -0.049 0.000 0.928 5 K CB -0.318 32.159 32.500 -0.038 0.000 0.713 5 K HN 0.497 nan 8.250 nan 0.000 0.442 6 E N 0.475 120.664 120.200 -0.018 0.000 2.072 6 E HA -0.141 4.203 4.350 -0.010 0.000 0.191 6 E C 2.115 178.716 176.600 0.002 0.000 0.985 6 E CA 1.206 57.603 56.400 -0.006 0.000 0.801 6 E CB -0.046 29.653 29.700 -0.002 0.000 0.750 6 E HN 0.401 nan 8.360 nan 0.000 0.452 7 I N 0.920 121.490 120.570 -0.001 0.000 2.179 7 I HA -0.309 3.855 4.170 -0.010 0.000 0.242 7 I C 2.354 178.483 176.117 0.020 0.000 1.088 7 I CA 1.072 62.378 61.300 0.011 0.000 1.357 7 I CB -0.204 37.801 38.000 0.008 0.000 1.051 7 I HN 0.169 nan 8.210 nan 0.000 0.409 8 I N 0.423 120.983 120.570 -0.017 0.000 2.252 8 I HA -0.284 3.880 4.170 -0.010 0.000 0.245 8 I C 2.048 178.186 176.117 0.035 0.000 1.102 8 I CA 1.275 62.547 61.300 -0.046 0.000 1.385 8 I CB -0.547 37.304 38.000 -0.248 0.000 1.064 8 I HN 0.224 nan 8.210 nan 0.000 0.414 9 D N 0.663 121.069 120.400 0.011 0.000 2.123 9 D HA -0.233 4.401 4.640 -0.010 0.000 0.196 9 D C 2.041 178.388 176.300 0.079 0.000 0.992 9 D CA 1.313 55.344 54.000 0.052 0.000 0.833 9 D CB -0.170 40.643 40.800 0.021 0.000 0.954 9 D HN 0.287 nan 8.370 nan 0.000 0.455 10 E N 0.122 120.357 120.200 0.059 0.000 2.107 10 E HA -0.103 4.241 4.350 -0.010 0.000 0.191 10 E C 1.911 178.552 176.600 0.068 0.000 0.982 10 E CA 0.363 56.794 56.400 0.052 0.000 0.809 10 E CB -0.380 29.341 29.700 0.035 0.000 0.756 10 E HN 0.055 nan 8.360 nan 0.000 0.459 11 L N 0.211 121.494 121.223 0.100 0.000 2.043 11 L HA -0.052 4.282 4.340 -0.010 0.000 0.212 11 L C 2.227 179.157 176.870 0.100 0.000 1.075 11 L CA 2.310 57.219 54.840 0.115 0.000 0.752 11 L CB -1.194 40.978 42.059 0.190 0.000 0.891 11 L HN 0.349 nan 8.230 nan 0.000 0.432 12 G N -1.511 107.397 108.800 0.179 0.000 2.404 12 G HA2 -0.302 3.651 3.960 -0.010 0.000 0.215 12 G HA3 -0.302 3.651 3.960 -0.010 0.000 0.215 12 G C 1.739 176.662 174.900 0.038 0.000 1.174 12 G CA 0.781 45.942 45.100 0.102 0.000 0.780 12 G HN 0.372 nan 8.290 nan 0.000 0.537 13 K N 0.090 120.522 120.400 0.053 0.000 2.063 13 K HA -0.177 4.137 4.320 -0.010 0.000 0.208 13 K C 2.513 179.119 176.600 0.010 0.000 1.048 13 K CA 1.807 58.111 56.287 0.028 0.000 0.928 13 K CB -0.211 32.307 32.500 0.029 0.000 0.713 13 K HN 0.467 nan 8.250 nan 0.000 0.442 14 Q N -0.121 119.685 119.800 0.011 0.000 2.046 14 Q HA -0.145 4.188 4.340 -0.010 0.000 0.200 14 Q C 1.900 177.890 176.000 -0.016 0.000 0.975 14 Q CA 1.607 57.409 55.803 -0.001 0.000 0.836 14 Q CB -0.212 28.529 28.738 0.004 0.000 0.896 14 Q HN 0.404 nan 8.270 nan 0.000 0.428 15 A N 1.255 124.057 122.820 -0.030 0.000 1.908 15 A HA -0.230 4.084 4.320 -0.010 0.000 0.218 15 A C 2.072 179.626 177.584 -0.049 0.000 1.181 15 A CA 1.721 53.726 52.037 -0.053 0.000 0.627 15 A CB -0.630 18.312 19.000 -0.097 0.000 0.818 15 A HN 0.397 nan 8.150 nan 0.000 0.445 16 K N -0.209 120.167 120.400 -0.041 0.000 2.002 16 K HA -0.170 4.144 4.320 -0.010 0.000 0.209 16 K C 1.804 178.391 176.600 -0.022 0.000 1.048 16 K CA 1.758 58.026 56.287 -0.032 0.000 0.930 16 K CB -0.222 32.266 32.500 -0.020 0.000 0.714 16 K HN 0.613 nan 8.250 nan 0.000 0.438 17 E N -0.103 120.088 120.200 -0.015 0.000 2.347 17 E HA -0.141 4.203 4.350 -0.010 0.000 0.196 17 E C 1.514 178.106 176.600 -0.013 0.000 1.008 17 E CA 0.728 57.121 56.400 -0.011 0.000 0.852 17 E CB 0.255 29.951 29.700 -0.006 0.000 0.783 17 E HN 0.427 nan 8.360 nan 0.000 0.505 18 Q N -0.214 119.575 119.800 -0.018 0.000 2.214 18 Q HA 0.082 4.416 4.340 -0.010 0.000 0.229 18 Q C -0.115 175.870 176.000 -0.024 0.000 0.835 18 Q CA -0.231 55.561 55.803 -0.019 0.000 0.953 18 Q CB 0.575 29.302 28.738 -0.019 0.000 1.131 18 Q HN 0.067 nan 8.270 nan 0.000 0.501 19 N N 2.088 120.770 118.700 -0.028 0.000 2.727 19 N HA -0.193 4.541 4.740 -0.010 0.000 0.249 19 N C -1.416 174.073 175.510 -0.036 0.000 1.048 19 N CA 1.352 54.383 53.050 -0.032 0.000 0.714 19 N CB -0.714 37.758 38.487 -0.026 0.000 0.959 19 N HN 0.483 nan 8.380 nan 0.000 0.544 20 K N -1.542 118.833 120.400 -0.041 0.000 2.607 20 K HA 0.393 4.706 4.320 -0.010 0.000 0.287 20 K C -0.528 176.040 176.600 -0.054 0.000 0.996 20 K CA -0.998 55.262 56.287 -0.045 0.000 0.876 20 K CB 0.706 33.183 32.500 -0.039 0.000 1.496 20 K HN -0.005 nan 8.250 nan 0.000 0.415 21 I N 1.380 121.915 120.570 -0.058 0.000 2.710 21 I HA 0.095 4.258 4.170 -0.010 0.000 0.286 21 I C 0.082 176.165 176.117 -0.058 0.000 1.181 21 I CA 0.154 61.416 61.300 -0.064 0.000 1.430 21 I CB 0.887 38.849 38.000 -0.063 0.000 1.367 21 I HN 0.757 nan 8.210 nan 0.000 0.577 22 A N 5.500 128.289 122.820 -0.052 0.000 2.355 22 A HA 0.769 5.083 4.320 -0.010 0.000 0.317 22 A C -0.590 176.984 177.584 -0.016 0.000 1.094 22 A CA -0.378 51.640 52.037 -0.033 0.000 0.764 22 A CB 1.387 20.376 19.000 -0.019 0.000 1.230 22 A HN 0.645 nan 8.150 nan 0.000 0.448 23 S N 0.265 115.956 115.700 -0.014 0.000 2.569 23 S HA 0.834 5.298 4.470 -0.010 0.000 0.280 23 S C -0.641 173.972 174.600 0.021 0.000 1.111 23 S CA -0.649 57.555 58.200 0.006 0.000 0.887 23 S CB 1.877 65.064 63.200 -0.021 0.000 1.095 23 S HN 0.783 nan 8.310 nan 0.000 0.476 24 R N 1.398 121.925 120.500 0.045 0.000 2.564 24 R HA 0.559 4.893 4.340 -0.010 0.000 0.284 24 R C -1.706 174.630 176.300 0.060 0.000 1.031 24 R CA -0.469 55.660 56.100 0.048 0.000 0.904 24 R CB 0.557 30.884 30.300 0.044 0.000 1.199 24 R HN 0.715 nan 8.270 nan 0.000 0.443 25 I N 5.207 125.817 120.570 0.067 0.000 2.441 25 I HA 0.216 4.380 4.170 -0.010 0.000 0.287 25 I C 0.427 176.566 176.117 0.037 0.000 1.049 25 I CA -0.373 60.965 61.300 0.063 0.000 1.381 25 I CB 0.980 39.031 38.000 0.086 0.000 1.409 25 I HN 0.378 nan 8.210 nan 0.000 0.523 26 M N 6.282 125.896 119.600 0.022 0.000 2.228 26 M HA 0.143 4.617 4.480 -0.010 0.000 0.351 26 M C -0.021 176.284 176.300 0.009 0.000 1.233 26 M CA -0.234 55.074 55.300 0.013 0.000 1.129 26 M CB 0.294 32.897 32.600 0.006 0.000 1.604 26 M HN 0.286 nan 8.290 nan 0.000 0.457 27 K N 4.638 125.044 120.400 0.010 0.000 2.184 27 K HA 0.458 4.772 4.320 -0.010 0.000 0.259 27 K C -0.404 176.198 176.600 0.004 0.000 1.119 27 K CA -0.051 56.242 56.287 0.009 0.000 0.991 27 K CB -0.349 32.158 32.500 0.011 0.000 1.522 27 K HN 0.620 nan 8.250 nan 0.000 0.405 28 I N 2.242 122.813 120.570 0.001 0.000 2.304 28 I HA 0.111 4.275 4.170 -0.010 0.000 0.291 28 I C 0.820 176.937 176.117 0.001 0.000 1.018 28 I CA -0.595 60.705 61.300 -0.000 0.000 1.260 28 I CB 0.833 38.832 38.000 -0.003 0.000 1.390 28 I HN 0.196 nan 8.210 nan 0.000 0.475 29 K N 5.326 125.727 120.400 0.002 0.000 2.472 29 K HA 0.141 4.455 4.320 -0.010 0.000 0.280 29 K C 1.076 177.678 176.600 0.002 0.000 1.028 29 K CA 1.127 57.416 56.287 0.003 0.000 1.045 29 K CB 0.227 32.728 32.500 0.003 0.000 0.902 29 K HN 0.944 nan 8.250 nan 0.000 0.478 30 G N 3.770 112.572 108.800 0.003 0.000 2.194 30 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.236 30 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.236 30 G C 0.179 175.080 174.900 0.003 0.000 0.987 30 G CA -0.212 44.890 45.100 0.003 0.000 0.635 30 G HN 0.546 nan 8.290 nan 0.000 0.520 31 I N 0.960 121.530 120.570 0.001 0.000 2.588 31 I HA 0.209 4.373 4.170 -0.010 0.000 0.283 31 I C 1.353 177.469 176.117 -0.001 0.000 1.119 31 I CA 0.746 62.045 61.300 -0.001 0.000 1.419 31 I CB 1.265 39.260 38.000 -0.007 0.000 1.394 31 I HN 0.212 nan 8.210 nan 0.000 0.562 32 K N 4.288 124.688 120.400 0.000 0.000 2.387 32 K HA 0.168 4.481 4.320 -0.010 0.000 0.197 32 K C 1.494 178.094 176.600 0.000 0.000 1.127 32 K CA 0.095 56.383 56.287 0.002 0.000 0.950 32 K CB 1.109 33.611 32.500 0.005 0.000 1.017 32 K HN 0.480 nan 8.250 nan 0.000 0.519 33 R N 0.027 120.526 120.500 -0.001 0.000 2.840 33 R HA 0.305 4.639 4.340 -0.010 0.000 0.173 33 R C -0.324 175.971 176.300 -0.009 0.000 0.791 33 R CA 0.018 56.118 56.100 0.000 0.000 1.069 33 R CB 0.939 31.246 30.300 0.010 0.000 1.537 33 R HN -0.081 nan 8.270 nan 0.000 0.609 34 I N 3.861 124.422 120.570 -0.014 0.000 2.297 34 I HA 0.212 4.375 4.170 -0.010 0.000 0.291 34 I C 0.026 176.099 176.117 -0.073 0.000 1.033 34 I CA -0.813 60.467 61.300 -0.035 0.000 1.253 34 I CB 1.578 39.573 38.000 -0.009 0.000 1.396 34 I HN -0.066 nan 8.210 nan 0.000 0.476 35 V N 4.919 124.736 119.914 -0.161 0.000 2.975 35 V HA 0.632 4.746 4.120 -0.010 0.000 0.318 35 V C -0.191 175.779 176.094 -0.206 0.000 1.077 35 V CA -0.677 61.520 62.300 -0.173 0.000 1.000 35 V CB 1.992 33.705 31.823 -0.184 0.000 1.066 35 V HN 0.345 nan 8.190 nan 0.000 0.452 36 V N 3.008 122.855 119.914 -0.112 0.000 2.398 36 V HA 0.504 4.618 4.120 -0.010 0.000 0.286 36 V C -0.126 175.950 176.094 -0.029 0.000 1.026 36 V CA -0.227 62.035 62.300 -0.063 0.000 0.868 36 V CB 1.087 32.896 31.823 -0.024 0.000 0.982 36 V HN 1.078 nan 8.190 nan 0.000 0.443 37 Q N 3.629 123.435 119.800 0.011 0.000 2.337 37 Q HA 0.627 4.961 4.340 -0.010 0.000 0.266 37 Q C -1.706 174.337 176.000 0.072 0.000 1.023 37 Q CA -0.814 55.032 55.803 0.073 0.000 0.829 37 Q CB 2.057 30.901 28.738 0.177 0.000 1.306 37 Q HN 0.614 nan 8.270 nan 0.000 0.449 38 L N 4.063 125.328 121.223 0.070 0.000 2.295 38 L HA 0.531 4.865 4.340 -0.010 0.000 0.285 38 L C -1.310 175.617 176.870 0.095 0.000 1.035 38 L CA -0.123 54.767 54.840 0.084 0.000 0.806 38 L CB 1.460 43.564 42.059 0.075 0.000 1.214 38 L HN 0.695 nan 8.230 nan 0.000 0.426 39 N N 3.849 122.613 118.700 0.107 0.000 2.284 39 N HA 0.689 5.423 4.740 -0.010 0.000 0.300 39 N C -1.218 174.328 175.510 0.060 0.000 1.047 39 N CA -0.517 52.572 53.050 0.065 0.000 0.821 39 N CB 2.189 40.694 38.487 0.030 0.000 1.337 39 N HN 0.648 nan 8.380 nan 0.000 0.482 40 A N 1.679 124.478 122.820 -0.035 0.000 2.273 40 A HA 0.571 4.885 4.320 -0.010 0.000 0.315 40 A C -0.500 176.956 177.584 -0.213 0.000 1.256 40 A CA -0.587 51.288 52.037 -0.270 0.000 0.851 40 A CB 0.579 19.416 19.000 -0.272 0.000 1.172 40 A HN 0.383 nan 8.150 nan 0.000 0.508 41 V N 5.530 125.300 119.914 -0.239 0.000 2.384 41 V HA 0.415 4.528 4.120 -0.010 0.000 0.287 41 V C -2.284 173.719 176.094 -0.152 0.000 1.020 41 V CA -1.720 60.492 62.300 -0.147 0.000 0.850 41 V CB 1.711 33.474 31.823 -0.100 0.000 0.987 41 V HN 0.816 nan 8.190 nan 0.000 0.436 42 P HA 0.259 nan 4.420 nan 0.000 0.276 42 P C -0.920 176.338 177.300 -0.070 0.000 1.235 42 P CA -0.296 62.748 63.100 -0.092 0.000 0.772 42 P CB 0.808 32.466 31.700 -0.070 0.000 0.871 43 Q N 2.235 121.998 119.800 -0.062 0.000 2.961 43 Q HA 0.161 4.495 4.340 -0.010 0.000 0.223 43 Q C -0.811 175.169 176.000 -0.034 0.000 0.859 43 Q CA -0.206 55.570 55.803 -0.045 0.000 0.771 43 Q CB 0.277 28.986 28.738 -0.047 0.000 1.389 43 Q HN 0.393 nan 8.270 nan 0.000 0.460 44 D N 2.500 122.883 120.400 -0.028 0.000 2.800 44 D HA -0.207 4.427 4.640 -0.010 0.000 0.232 44 D C 0.638 176.926 176.300 -0.019 0.000 1.137 44 D CA 2.122 56.110 54.000 -0.020 0.000 0.718 44 D CB -0.916 39.874 40.800 -0.016 0.000 1.084 44 D HN 1.078 nan 8.370 nan 0.000 0.432 45 G N -0.755 108.031 108.800 -0.023 0.000 2.268 45 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.240 45 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.240 45 G C 0.464 175.350 174.900 -0.024 0.000 1.010 45 G CA 0.715 45.802 45.100 -0.021 0.000 0.618 45 G HN 0.537 nan 8.290 nan 0.000 0.516 46 K N 0.263 120.646 120.400 -0.028 0.000 2.090 46 K HA 0.687 5.001 4.320 -0.010 0.000 0.250 46 K C -0.079 176.481 176.600 -0.065 0.000 1.004 46 K CA -0.697 55.570 56.287 -0.033 0.000 0.919 46 K CB 1.188 33.675 32.500 -0.023 0.000 1.045 46 K HN 0.072 nan 8.250 nan 0.000 0.471 47 I N 2.026 122.543 120.570 -0.088 0.000 2.378 47 I HA 0.301 4.465 4.170 -0.010 0.000 0.291 47 I C -0.057 175.920 176.117 -0.233 0.000 0.992 47 I CA -0.472 60.707 61.300 -0.201 0.000 1.154 47 I CB 1.420 39.261 38.000 -0.267 0.000 1.315 47 I HN 0.574 nan 8.210 nan 0.000 0.448 48 R N 5.230 125.579 120.500 -0.252 0.000 2.664 48 R HA 0.547 4.881 4.340 -0.010 0.000 0.286 48 R C -1.661 174.473 176.300 -0.276 0.000 0.967 48 R CA -0.503 55.501 56.100 -0.161 0.000 0.933 48 R CB 1.687 31.953 30.300 -0.057 0.000 1.146 48 R HN 0.363 nan 8.270 nan 0.000 0.468 49 Y N 0.709 121.010 120.300 0.001 0.000 2.446 49 Y HA 0.378 4.921 4.550 -0.011 0.000 0.338 49 Y C 0.279 176.182 175.900 0.004 0.000 1.055 49 Y CA -0.166 57.935 58.100 0.002 0.000 1.101 49 Y CB 2.315 40.777 38.460 0.003 0.000 1.221 49 Y HN 0.700 nan 8.280 nan 0.000 0.460 50 S N 2.282 118.078 115.700 0.161 0.000 2.651 50 S HA 0.800 5.264 4.470 -0.010 0.000 0.279 50 S C -1.179 173.478 174.600 0.094 0.000 1.148 50 S CA -1.029 57.231 58.200 0.100 0.000 0.837 50 S CB 2.022 65.257 63.200 0.058 0.000 1.138 50 S HN 0.637 nan 8.310 nan 0.000 0.478 51 M N 1.772 121.414 119.600 0.069 0.000 2.464 51 M HA 0.557 5.031 4.480 -0.010 0.000 0.308 51 M C -1.161 175.175 176.300 0.060 0.000 1.127 51 M CA -0.328 55.009 55.300 0.061 0.000 0.913 51 M CB 2.644 35.271 32.600 0.044 0.000 1.689 51 M HN 1.090 nan 8.290 nan 0.000 0.445 52 T N 0.856 115.453 114.554 0.073 0.000 2.896 52 T HA 0.822 5.166 4.350 -0.010 0.000 0.297 52 T C -0.594 174.153 174.700 0.078 0.000 1.108 52 T CA -0.913 61.242 62.100 0.090 0.000 1.004 52 T CB 1.691 70.639 68.868 0.134 0.000 1.159 52 T HN 0.674 nan 8.240 nan 0.000 0.499 53 I N -0.085 120.529 120.570 0.073 0.000 2.603 53 I HA 0.948 5.112 4.170 -0.010 0.000 0.300 53 I C -0.701 175.479 176.117 0.106 0.000 1.017 53 I CA -1.237 60.074 61.300 0.018 0.000 1.098 53 I CB 1.798 39.801 38.000 0.005 0.000 1.279 53 I HN 1.125 nan 8.210 nan 0.000 0.437 54 H N 1.018 120.123 119.070 0.059 0.000 3.003 54 H HA 0.522 5.071 4.556 -0.012 0.000 0.327 54 H C -0.985 174.369 175.328 0.043 0.000 1.353 54 H CA -0.750 55.334 56.048 0.060 0.000 1.142 54 H CB 0.489 30.309 29.762 0.096 0.000 1.864 54 H HN 0.759 nan 8.280 nan 0.000 0.529 55 S N 0.580 116.404 115.700 0.207 0.000 2.579 55 S HA -0.002 4.462 4.470 -0.010 0.000 0.275 55 S C 0.860 175.550 174.600 0.149 0.000 1.345 55 S CA -0.474 57.793 58.200 0.112 0.000 1.031 55 S CB 1.050 64.293 63.200 0.071 0.000 0.892 55 S HN 0.738 nan 8.310 nan 0.000 0.529 56 Q N 1.504 121.330 119.800 0.045 0.000 2.135 56 Q HA -0.106 4.228 4.340 -0.010 0.000 0.204 56 Q C 0.632 176.586 176.000 -0.076 0.000 0.981 56 Q CA 1.384 57.193 55.803 0.011 0.000 0.856 56 Q CB -0.472 28.261 28.738 -0.009 0.000 0.902 56 Q HN 0.725 nan 8.270 nan 0.000 0.425 57 N N 0.904 119.565 118.700 -0.065 0.000 2.276 57 N HA 0.022 4.755 4.740 -0.010 0.000 0.212 57 N C -0.458 174.968 175.510 -0.140 0.000 1.127 57 N CA 0.108 53.091 53.050 -0.111 0.000 0.834 57 N CB 0.279 38.734 38.487 -0.053 0.000 1.014 57 N HN 0.185 nan 8.380 nan 0.000 0.491 58 N N 0.033 118.634 118.700 -0.165 0.000 2.839 58 N HA 0.016 4.750 4.740 -0.010 0.000 0.258 58 N C -0.298 175.116 175.510 -0.160 0.000 1.150 58 N CA -0.235 52.721 53.050 -0.157 0.000 0.957 58 N CB 0.155 38.614 38.487 -0.045 0.000 1.560 58 N HN -0.297 nan 8.380 nan 0.000 0.588 59 F N 2.312 122.173 119.950 -0.150 0.000 2.146 59 F HA 0.102 4.625 4.527 -0.006 0.000 0.298 59 F C 2.339 177.985 175.800 -0.256 0.000 1.096 59 F CA 1.010 58.792 58.000 -0.363 0.000 1.275 59 F CB 0.014 38.860 39.000 -0.257 0.000 1.008 59 F HN 0.407 nan 8.300 nan 0.000 0.480 60 R N -0.155 120.385 120.500 0.066 0.000 2.189 60 R HA -0.023 4.311 4.340 -0.010 0.000 0.218 60 R C 0.372 176.688 176.300 0.027 0.000 1.074 60 R CA 0.552 56.674 56.100 0.037 0.000 0.991 60 R CB -0.118 30.203 30.300 0.036 0.000 0.883 60 R HN -0.052 nan 8.270 nan 0.000 0.457 61 K N 2.479 122.899 120.400 0.033 0.000 2.206 61 K HA 0.161 4.475 4.320 -0.010 0.000 0.268 61 K C -0.373 176.280 176.600 0.087 0.000 1.111 61 K CA 0.234 56.549 56.287 0.046 0.000 0.955 61 K CB 0.968 33.491 32.500 0.040 0.000 1.406 61 K HN 0.217 nan 8.250 nan 0.000 0.427 62 Q N 1.858 121.707 119.800 0.082 0.000 2.416 62 Q HA 0.607 4.941 4.340 -0.010 0.000 0.279 62 Q C -0.348 175.701 176.000 0.081 0.000 1.101 62 Q CA -0.995 54.880 55.803 0.120 0.000 0.830 62 Q CB 2.359 31.170 28.738 0.121 0.000 1.402 62 Q HN 0.377 nan 8.270 nan 0.000 0.445 63 I N 0.565 121.185 120.570 0.084 0.000 2.466 63 I HA 0.364 4.528 4.170 -0.010 0.000 0.289 63 I C 0.132 176.282 176.117 0.056 0.000 1.026 63 I CA -0.799 60.534 61.300 0.055 0.000 1.078 63 I CB 2.031 40.057 38.000 0.043 0.000 1.249 63 I HN 0.658 nan 8.210 nan 0.000 0.429 64 G N 6.788 115.614 108.800 0.044 0.000 2.406 64 G HA2 0.581 4.535 3.960 -0.010 0.000 0.251 64 G HA3 0.581 4.535 3.960 -0.010 0.000 0.251 64 G C -0.489 174.431 174.900 0.034 0.000 1.271 64 G CA -0.141 44.983 45.100 0.041 0.000 0.859 64 G HN 0.670 nan 8.290 nan 0.000 0.540 65 I N -0.798 119.792 120.570 0.034 0.000 2.969 65 I HA 0.891 5.055 4.170 -0.010 0.000 0.307 65 I C -0.074 176.059 176.117 0.025 0.000 1.149 65 I CA -1.071 60.245 61.300 0.026 0.000 1.008 65 I CB 2.660 40.674 38.000 0.024 0.000 1.232 65 I HN 0.598 nan 8.210 nan 0.000 0.435 66 T N -0.849 113.717 114.554 0.020 0.000 2.887 66 T HA 0.589 4.933 4.350 -0.010 0.000 0.292 66 T C -2.442 172.266 174.700 0.012 0.000 1.087 66 T CA -1.891 60.219 62.100 0.017 0.000 1.009 66 T CB 1.716 70.593 68.868 0.016 0.000 1.203 66 T HN 0.440 nan 8.240 nan 0.000 0.518 67 P HA -0.069 nan 4.420 nan 0.000 0.220 67 P C 1.203 178.507 177.300 0.007 0.000 1.144 67 P CA 1.025 64.129 63.100 0.006 0.000 0.800 67 P CB -0.043 31.658 31.700 0.002 0.000 0.772 68 Q N -0.795 119.010 119.800 0.007 0.000 2.291 68 Q HA -0.120 4.214 4.340 -0.010 0.000 0.205 68 Q C 1.401 177.405 176.000 0.008 0.000 0.970 68 Q CA 1.052 56.859 55.803 0.007 0.000 0.876 68 Q CB -0.681 28.061 28.738 0.007 0.000 0.935 68 Q HN 0.326 nan 8.270 nan 0.000 0.455 69 D N -0.201 120.205 120.400 0.009 0.000 2.363 69 D HA 0.041 4.675 4.640 -0.010 0.000 0.226 69 D C 1.420 177.727 176.300 0.011 0.000 1.020 69 D CA 0.654 54.660 54.000 0.010 0.000 0.892 69 D CB 0.127 40.934 40.800 0.012 0.000 0.900 69 D HN 0.279 nan 8.370 nan 0.000 0.531 70 A N 1.143 123.969 122.820 0.011 0.000 1.917 70 A HA -0.254 4.060 4.320 -0.010 0.000 0.219 70 A C 2.165 179.757 177.584 0.014 0.000 1.182 70 A CA 1.668 53.712 52.037 0.012 0.000 0.633 70 A CB -0.337 18.669 19.000 0.010 0.000 0.819 70 A HN 0.095 nan 8.150 nan 0.000 0.448 71 E N 0.308 120.516 120.200 0.013 0.000 2.072 71 E HA -0.163 4.181 4.350 -0.010 0.000 0.191 71 E C 1.439 178.050 176.600 0.018 0.000 0.985 71 E CA 1.539 57.949 56.400 0.015 0.000 0.801 71 E CB -0.287 29.420 29.700 0.013 0.000 0.750 71 E HN 0.534 nan 8.360 nan 0.000 0.452 72 D N -0.186 120.222 120.400 0.014 0.000 2.123 72 D HA -0.149 4.485 4.640 -0.010 0.000 0.196 72 D C 1.971 178.284 176.300 0.021 0.000 0.992 72 D CA 0.929 54.937 54.000 0.013 0.000 0.833 72 D CB -0.204 40.600 40.800 0.006 0.000 0.954 72 D HN 0.244 nan 8.370 nan 0.000 0.455 73 L N 0.398 121.634 121.223 0.022 0.000 2.046 73 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 73 L C 2.323 179.217 176.870 0.040 0.000 1.077 73 L CA 1.141 55.999 54.840 0.029 0.000 0.747 73 L CB -0.289 41.785 42.059 0.024 0.000 0.896 73 L HN 0.001 nan 8.230 nan 0.000 0.432 74 K N 0.122 120.544 120.400 0.036 0.000 2.097 74 K HA -0.123 4.191 4.320 -0.010 0.000 0.205 74 K C 2.121 178.755 176.600 0.058 0.000 1.050 74 K CA 1.058 57.370 56.287 0.042 0.000 0.938 74 K CB -0.156 32.363 32.500 0.032 0.000 0.718 74 K HN 0.238 nan 8.250 nan 0.000 0.442 75 L N 0.766 122.022 121.223 0.055 0.000 2.046 75 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 75 L C 2.320 179.259 176.870 0.115 0.000 1.077 75 L CA 1.136 56.020 54.840 0.073 0.000 0.747 75 L CB -0.373 41.715 42.059 0.048 0.000 0.896 75 L HN 0.152 nan 8.230 nan 0.000 0.432 76 I N -0.233 120.392 120.570 0.092 0.000 2.179 76 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 76 I C 2.816 179.051 176.117 0.197 0.000 1.088 76 I CA 1.180 62.558 61.300 0.129 0.000 1.357 76 I CB -0.501 37.542 38.000 0.072 0.000 1.051 76 I HN 0.189 nan 8.210 nan 0.000 0.409 77 A N 0.296 123.194 122.820 0.130 0.000 1.917 77 A HA -0.273 4.041 4.320 -0.010 0.000 0.219 77 A C 2.251 179.907 177.584 0.121 0.000 1.182 77 A CA 1.948 54.052 52.037 0.113 0.000 0.633 77 A CB -0.673 18.370 19.000 0.071 0.000 0.819 77 A HN 0.455 nan 8.150 nan 0.000 0.448 78 E N -1.504 118.770 120.200 0.123 0.000 2.058 78 E HA -0.201 4.143 4.350 -0.010 0.000 0.194 78 E C 1.783 178.471 176.600 0.146 0.000 0.997 78 E CA 1.422 57.886 56.400 0.107 0.000 0.801 78 E CB -0.280 29.481 29.700 0.101 0.000 0.746 78 E HN 0.722 nan 8.360 nan 0.000 0.450 79 F N 1.437 121.447 119.950 0.100 0.000 2.095 79 F HA -0.217 4.304 4.527 -0.011 0.000 0.298 79 F C 1.950 177.888 175.800 0.230 0.000 1.104 79 F CA 1.362 59.480 58.000 0.197 0.000 1.232 79 F CB -0.220 38.881 39.000 0.168 0.000 0.987 79 F HN -0.071 nan 8.300 nan 0.000 0.475 80 L N 0.137 121.479 121.223 0.199 0.000 2.042 80 L HA -0.232 4.101 4.340 -0.010 0.000 0.210 80 L C 2.433 179.301 176.870 -0.003 0.000 1.076 80 L CA 1.927 56.815 54.840 0.079 0.000 0.749 80 L CB -0.825 41.333 42.059 0.165 0.000 0.893 80 L HN 0.230 nan 8.230 nan 0.000 0.432 81 E N -0.019 120.185 120.200 0.006 0.000 2.072 81 E HA -0.252 4.092 4.350 -0.010 0.000 0.191 81 E C 2.141 178.685 176.600 -0.094 0.000 0.985 81 E CA 1.048 57.433 56.400 -0.025 0.000 0.801 81 E CB -0.012 29.682 29.700 -0.010 0.000 0.750 81 E HN 0.304 nan 8.360 nan 0.000 0.452 82 K N 0.281 120.581 120.400 -0.167 0.000 2.044 82 K HA -0.187 4.126 4.320 -0.010 0.000 0.210 82 K C 0.892 177.194 176.600 -0.497 0.000 1.049 82 K CA 1.489 57.549 56.287 -0.378 0.000 0.927 82 K CB -0.055 32.130 32.500 -0.525 0.000 0.713 82 K HN 0.142 nan 8.250 nan 0.000 0.443 83 Y N 0.459 120.628 120.300 -0.218 0.000 2.607 83 Y HA 0.127 4.670 4.550 -0.011 0.000 0.266 83 Y C 1.928 177.803 175.900 -0.041 0.000 1.178 83 Y CA 0.089 58.093 58.100 -0.160 0.000 1.226 83 Y CB 0.323 38.574 38.460 -0.349 0.000 1.144 83 Y HN 0.201 nan 8.280 nan 0.000 0.528 84 S N -0.505 115.221 115.700 0.043 0.000 2.365 84 S HA -0.267 4.196 4.470 -0.010 0.000 0.225 84 S C 1.913 176.561 174.600 0.080 0.000 1.039 84 S CA 1.813 60.044 58.200 0.051 0.000 1.033 84 S CB -0.387 62.824 63.200 0.017 0.000 0.887 84 S HN 0.465 nan 8.310 nan 0.000 0.447 85 D N 0.314 120.764 120.400 0.083 0.000 2.123 85 D HA -0.111 4.523 4.640 -0.010 0.000 0.196 85 D C 1.659 178.050 176.300 0.152 0.000 0.992 85 D CA 1.227 55.281 54.000 0.091 0.000 0.833 85 D CB -0.317 40.531 40.800 0.080 0.000 0.954 85 D HN 0.469 nan 8.370 nan 0.000 0.455 86 F N 1.000 120.997 119.950 0.077 0.000 2.098 86 F HA -0.033 4.490 4.527 -0.008 0.000 0.294 86 F C 2.317 178.218 175.800 0.168 0.000 1.107 86 F CA 0.922 59.001 58.000 0.131 0.000 1.234 86 F CB -0.469 38.623 39.000 0.153 0.000 1.002 86 F HN -0.107 nan 8.300 nan 0.000 0.472 87 L N 0.353 121.656 121.223 0.134 0.000 2.083 87 L HA -0.258 4.076 4.340 -0.010 0.000 0.209 87 L C 1.996 178.872 176.870 0.009 0.000 1.083 87 L CA 1.203 56.072 54.840 0.048 0.000 0.752 87 L CB -0.850 41.279 42.059 0.118 0.000 0.899 87 L HN 0.167 nan 8.230 nan 0.000 0.433 88 N N -0.118 118.585 118.700 0.006 0.000 2.453 88 N HA -0.201 4.533 4.740 -0.010 0.000 0.183 88 N C 1.678 177.136 175.510 -0.086 0.000 1.041 88 N CA 0.816 53.854 53.050 -0.021 0.000 0.900 88 N CB -0.052 38.429 38.487 -0.010 0.000 0.961 88 N HN 0.445 nan 8.380 nan 0.000 0.443 89 E N -0.909 119.198 120.200 -0.155 0.000 2.150 89 E HA -0.140 4.204 4.350 -0.010 0.000 0.193 89 E C 0.793 177.112 176.600 -0.467 0.000 0.985 89 E CA 1.002 57.204 56.400 -0.331 0.000 0.814 89 E CB 0.136 29.569 29.700 -0.446 0.000 0.752 89 E HN 0.429 nan 8.360 nan 0.000 0.466 90 Y N -0.861 119.327 120.300 -0.187 0.000 2.594 90 Y HA 0.193 4.738 4.550 -0.009 0.000 0.283 90 Y C 0.536 176.404 175.900 -0.053 0.000 1.140 90 Y CA -0.260 57.758 58.100 -0.137 0.000 1.261 90 Y CB 0.706 39.047 38.460 -0.197 0.000 1.358 90 Y HN -0.224 nan 8.280 nan 0.000 0.513 91 V N 3.155 123.146 119.914 0.128 0.000 2.488 91 V HA 0.185 4.298 4.120 -0.010 0.000 0.277 91 V C -0.187 175.971 176.094 0.105 0.000 1.046 91 V CA -0.276 62.106 62.300 0.138 0.000 0.986 91 V CB 0.595 32.498 31.823 0.132 0.000 0.989 91 V HN 0.210 nan 8.190 nan 0.000 0.475 92 K N 3.002 123.498 120.400 0.161 0.000 2.213 92 K HA 0.739 5.052 4.320 -0.010 0.000 0.254 92 K C -0.704 176.056 176.600 0.268 0.000 1.062 92 K CA -0.781 55.547 56.287 0.069 0.000 0.884 92 K CB 1.851 34.261 32.500 -0.149 0.000 1.437 92 K HN 0.312 nan 8.250 nan 0.000 0.464 93 F N -1.528 118.428 119.950 0.010 0.000 1.643 93 F HA -0.201 4.323 4.527 -0.005 0.000 0.420 93 F C 0.411 176.215 175.800 0.008 0.000 0.522 93 F CA 0.211 58.217 58.000 0.009 0.000 2.311 93 F CB -0.931 38.077 39.000 0.013 0.000 3.143 93 F HN 0.429 nan 8.300 nan 0.000 0.227 94 T N 0.000 114.646 114.554 0.153 0.000 3.816 94 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 94 T CA 0.000 62.162 62.100 0.103 0.000 1.349 94 T CB 0.000 68.924 68.868 0.094 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658