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 2qjd_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVKDKNKL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG TREDDGGEYF cGEVEGNTIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.110 176.117 -0.012 0.000 1.063 3 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 K N 4.628 125.023 120.400 -0.010 0.000 2.276 4 K HA 0.307 4.626 4.320 -0.001 0.000 0.283 4 K C -0.385 176.206 176.600 -0.015 0.000 1.044 4 K CA -0.295 55.987 56.287 -0.009 0.000 0.944 4 K CB 1.247 33.752 32.500 0.009 0.000 1.012 4 K HN 0.555 nan 8.250 nan 0.000 0.472 5 E N 2.938 123.117 120.200 -0.034 0.000 2.283 5 E HA 0.183 4.532 4.350 -0.001 0.000 0.278 5 E C -0.438 176.121 176.600 -0.068 0.000 1.027 5 E CA -0.403 55.974 56.400 -0.038 0.000 0.843 5 E CB 0.668 30.341 29.700 -0.045 0.000 1.062 5 E HN 0.393 nan 8.360 nan 0.000 0.401 6 L N 4.953 126.179 121.223 0.005 0.000 2.456 6 L HA 0.109 4.448 4.340 -0.001 0.000 0.272 6 L C 0.559 177.420 176.870 -0.015 0.000 1.189 6 L CA -0.334 54.540 54.840 0.057 0.000 0.846 6 L CB 0.289 42.446 42.059 0.164 0.000 1.111 6 L HN 0.524 nan 8.230 nan 0.000 0.475 7 H N 2.338 121.490 119.070 0.136 0.000 2.815 7 H HA 0.120 4.675 4.556 -0.001 0.000 0.350 7 H C -0.416 174.967 175.328 0.091 0.000 1.080 7 H CA -0.342 55.768 56.048 0.103 0.000 1.433 7 H CB 1.016 30.841 29.762 0.106 0.000 1.432 7 H HN 0.229 nan 8.280 nan 0.000 0.592 8 V N 4.532 124.549 119.914 0.172 0.000 2.370 8 V HA 0.178 4.297 4.120 -0.001 0.000 0.283 8 V C 0.290 176.421 176.094 0.061 0.000 1.023 8 V CA -0.611 61.752 62.300 0.104 0.000 0.857 8 V CB 1.125 32.991 31.823 0.071 0.000 0.985 8 V HN 0.623 nan 8.190 nan 0.000 0.443 9 K N 2.955 123.369 120.400 0.023 0.000 2.449 9 K HA 0.451 4.770 4.320 -0.001 0.000 0.257 9 K C -0.484 176.054 176.600 -0.103 0.000 0.989 9 K CA -0.422 55.838 56.287 -0.046 0.000 0.916 9 K CB 1.655 34.109 32.500 -0.076 0.000 1.136 9 K HN 0.632 nan 8.250 nan 0.000 0.439 10 T N 2.952 117.442 114.554 -0.106 0.000 2.723 10 T HA 0.224 4.573 4.350 -0.001 0.000 0.297 10 T C 0.255 174.815 174.700 -0.232 0.000 0.925 10 T CA -0.632 61.375 62.100 -0.156 0.000 1.030 10 T CB 0.304 69.122 68.868 -0.083 0.000 0.905 10 T HN 0.350 nan 8.240 nan 0.000 0.502 11 V N 1.278 120.929 119.914 -0.437 0.000 3.096 11 V HA 0.734 4.853 4.120 -0.001 0.000 0.319 11 V C -0.469 175.368 176.094 -0.428 0.000 1.103 11 V CA -1.281 60.740 62.300 -0.465 0.000 1.016 11 V CB 1.787 33.280 31.823 -0.550 0.000 1.090 11 V HN 0.612 nan 8.190 nan 0.000 0.449 12 K N 1.169 121.465 120.400 -0.173 0.000 2.267 12 K HA 0.482 4.802 4.320 -0.001 0.000 0.246 12 K C -0.423 176.289 176.600 0.186 0.000 0.954 12 K CA -0.911 55.417 56.287 0.069 0.000 0.824 12 K CB 2.067 34.594 32.500 0.044 0.000 1.167 12 K HN 0.884 nan 8.250 nan 0.000 0.431 13 R N 0.530 121.236 120.500 0.342 0.000 2.638 13 R HA -0.093 4.246 4.340 -0.001 0.000 0.268 13 R C 0.540 176.901 176.300 0.101 0.000 1.006 13 R CA 1.929 58.178 56.100 0.247 0.000 1.088 13 R CB -0.327 30.043 30.300 0.117 0.000 0.950 13 R HN 0.911 nan 8.270 nan 0.000 0.419 14 G N 2.244 111.083 108.800 0.065 0.000 2.245 14 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 14 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 14 G C 0.012 174.907 174.900 -0.008 0.000 0.985 14 G CA 0.665 45.774 45.100 0.015 0.000 0.625 14 G HN 0.740 nan 8.290 nan 0.000 0.536 15 E N 0.480 120.674 120.200 -0.011 0.000 2.391 15 E HA 0.366 4.715 4.350 -0.001 0.000 0.255 15 E C -0.032 176.520 176.600 -0.080 0.000 1.187 15 E CA -0.338 56.030 56.400 -0.052 0.000 0.941 15 E CB 0.265 29.919 29.700 -0.077 0.000 1.010 15 E HN 0.294 nan 8.360 nan 0.000 0.458 16 N N -0.076 118.567 118.700 -0.096 0.000 2.430 16 N HA 0.461 5.201 4.740 -0.001 0.000 0.298 16 N C -1.328 174.092 175.510 -0.150 0.000 1.130 16 N CA -0.531 52.446 53.050 -0.123 0.000 0.894 16 N CB 1.957 40.381 38.487 -0.106 0.000 1.209 16 N HN 0.116 nan 8.380 nan 0.000 0.503 17 V N 0.242 120.042 119.914 -0.190 0.000 2.888 17 V HA 0.580 4.699 4.120 -0.001 0.000 0.309 17 V C -1.050 174.906 176.094 -0.230 0.000 1.114 17 V CA -0.330 61.846 62.300 -0.208 0.000 0.940 17 V CB 2.322 34.001 31.823 -0.240 0.000 1.021 17 V HN 0.705 nan 8.190 nan 0.000 0.426 18 T N 7.171 121.603 114.554 -0.202 0.000 2.841 18 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 18 T C -0.571 174.005 174.700 -0.207 0.000 0.991 18 T CA -0.313 61.661 62.100 -0.211 0.000 0.966 18 T CB 1.212 69.990 68.868 -0.149 0.000 0.962 18 T HN 0.566 nan 8.240 nan 0.000 0.438 19 M N 2.997 122.437 119.600 -0.267 0.000 2.149 19 M HA 0.374 4.853 4.480 -0.001 0.000 0.342 19 M C 0.019 176.334 176.300 0.024 0.000 1.068 19 M CA -0.588 54.595 55.300 -0.195 0.000 0.991 19 M CB 1.527 33.875 32.600 -0.420 0.000 1.596 19 M HN 0.487 nan 8.290 nan 0.000 0.439 20 E N 1.471 121.753 120.200 0.136 0.000 2.266 20 E HA 0.461 4.810 4.350 -0.001 0.000 0.277 20 E C -1.233 175.633 176.600 0.443 0.000 1.018 20 E CA -0.493 56.042 56.400 0.225 0.000 0.840 20 E CB 2.102 31.821 29.700 0.032 0.000 1.082 20 E HN 0.640 nan 8.360 nan 0.000 0.395 21 c N 2.498 121.343 118.600 0.409 0.000 2.752 21 c HA 0.359 4.929 4.570 -0.001 0.000 0.360 21 c C -0.352 173.895 174.090 0.262 0.000 1.081 21 c CA -0.487 56.034 56.329 0.320 0.000 1.272 21 c CB 0.883 43.565 42.510 0.287 0.000 1.754 21 c HN 0.742 nan 8.230 nan 0.000 0.483 22 S N 5.307 121.108 115.700 0.169 0.000 2.562 22 S HA 0.473 4.943 4.470 -0.001 0.000 0.275 22 S C 0.961 175.611 174.600 0.084 0.000 1.281 22 S CA -0.541 57.734 58.200 0.125 0.000 1.045 22 S CB 0.793 64.049 63.200 0.094 0.000 0.962 22 S HN 0.797 nan 8.310 nan 0.000 0.503 23 M N 3.547 123.194 119.600 0.078 0.000 2.502 23 M HA 0.029 4.508 4.480 -0.001 0.000 0.243 23 M C 2.201 178.497 176.300 -0.007 0.000 1.130 23 M CA 0.422 55.735 55.300 0.022 0.000 1.055 23 M CB -1.165 31.465 32.600 0.050 0.000 1.457 23 M HN 0.885 nan 8.290 nan 0.000 0.488 24 S N 1.461 117.168 115.700 0.013 0.000 2.359 24 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 24 S C 1.683 176.274 174.600 -0.015 0.000 1.035 24 S CA 1.330 59.533 58.200 0.005 0.000 1.018 24 S CB -0.183 63.029 63.200 0.019 0.000 0.876 24 S HN 0.455 nan 8.310 nan 0.000 0.448 25 K N 0.698 121.083 120.400 -0.024 0.000 2.372 25 K HA 0.392 4.711 4.320 -0.001 0.000 0.200 25 K C -0.530 176.031 176.600 -0.066 0.000 1.022 25 K CA -0.211 56.053 56.287 -0.039 0.000 1.125 25 K CB 0.882 33.363 32.500 -0.031 0.000 0.855 25 K HN 0.199 nan 8.250 nan 0.000 0.524 26 V N 3.141 123.004 119.914 -0.085 0.000 2.655 26 V HA -0.062 4.057 4.120 -0.001 0.000 0.300 26 V C 1.250 177.267 176.094 -0.128 0.000 1.044 26 V CA 0.544 62.766 62.300 -0.131 0.000 1.095 26 V CB 0.907 32.622 31.823 -0.180 0.000 0.952 26 V HN 0.375 nan 8.190 nan 0.000 0.485 27 K N 1.868 122.187 120.400 -0.134 0.000 2.360 27 K HA 0.255 4.575 4.320 -0.001 0.000 0.196 27 K C -0.141 176.371 176.600 -0.146 0.000 1.049 27 K CA 0.026 56.239 56.287 -0.122 0.000 1.049 27 K CB 0.752 33.195 32.500 -0.095 0.000 0.881 27 K HN 0.585 nan 8.250 nan 0.000 0.542 28 D N 1.039 121.326 120.400 -0.188 0.000 2.470 28 D HA 0.190 4.829 4.640 -0.001 0.000 0.233 28 D C -0.197 175.916 176.300 -0.312 0.000 1.372 28 D CA -0.436 53.436 54.000 -0.214 0.000 0.994 28 D CB 1.674 42.382 40.800 -0.154 0.000 1.377 28 D HN -0.070 nan 8.370 nan 0.000 0.586 29 K N 1.445 121.556 120.400 -0.483 0.000 2.283 29 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 29 K C 1.385 177.595 176.600 -0.650 0.000 1.048 29 K CA 0.456 56.250 56.287 -0.821 0.000 0.948 29 K CB 0.162 31.712 32.500 -1.584 0.000 0.742 29 K HN 0.389 nan 8.250 nan 0.000 0.458 30 N N 1.106 119.590 118.700 -0.360 0.000 2.443 30 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 30 N C 0.922 176.386 175.510 -0.077 0.000 1.037 30 N CA 1.087 54.091 53.050 -0.077 0.000 0.896 30 N CB 0.114 38.581 38.487 -0.035 0.000 0.959 30 N HN 0.216 nan 8.380 nan 0.000 0.442 31 K N 0.208 120.513 120.400 -0.158 0.000 2.374 31 K HA 0.234 4.554 4.320 -0.001 0.000 0.196 31 K C 0.321 176.833 176.600 -0.147 0.000 1.023 31 K CA -0.127 56.080 56.287 -0.134 0.000 1.103 31 K CB 0.577 32.996 32.500 -0.134 0.000 0.848 31 K HN 0.041 nan 8.250 nan 0.000 0.528 32 L N 1.522 122.610 121.223 -0.225 0.000 2.331 32 L HA 0.312 4.652 4.340 -0.001 0.000 0.278 32 L C -0.281 176.522 176.870 -0.112 0.000 1.106 32 L CA -0.477 54.173 54.840 -0.317 0.000 0.824 32 L CB 1.056 42.655 42.059 -0.766 0.000 1.142 32 L HN 0.101 nan 8.230 nan 0.000 0.443 33 A N 3.885 126.763 122.820 0.095 0.000 2.593 33 A HA 0.618 4.937 4.320 -0.001 0.000 0.290 33 A C -2.147 175.667 177.584 0.384 0.000 1.126 33 A CA -0.568 51.645 52.037 0.294 0.000 0.695 33 A CB 0.934 20.023 19.000 0.149 0.000 1.290 33 A HN 0.688 nan 8.150 nan 0.000 0.414 34 W N 0.036 121.465 121.300 0.215 0.000 2.520 34 W HA 0.656 5.315 4.660 -0.001 0.000 0.323 34 W C -1.010 175.595 176.519 0.144 0.000 1.062 34 W CA 0.281 57.785 57.345 0.265 0.000 1.215 34 W CB 1.390 30.876 29.460 0.042 0.000 1.340 34 W HN 0.601 nan 8.180 nan 0.000 0.516 35 Y N 2.286 123.035 120.300 0.748 0.000 2.409 35 Y HA 0.488 5.037 4.550 -0.001 0.000 0.339 35 Y C 0.301 176.431 175.900 0.383 0.000 1.033 35 Y CA -1.300 57.161 58.100 0.600 0.000 1.094 35 Y CB 1.552 40.351 38.460 0.564 0.000 1.210 35 Y HN 0.196 nan 8.280 nan 0.000 0.456 36 R N 2.646 123.286 120.500 0.235 0.000 2.393 36 R HA 0.306 4.645 4.340 -0.001 0.000 0.310 36 R C -1.174 174.992 176.300 -0.223 0.000 0.968 36 R CA -0.622 55.273 56.100 -0.342 0.000 0.867 36 R CB 1.206 31.092 30.300 -0.690 0.000 1.124 36 R HN 0.787 nan 8.270 nan 0.000 0.450 37 Q N 2.899 122.479 119.800 -0.366 0.000 2.357 37 Q HA 0.276 4.616 4.340 -0.001 0.000 0.266 37 Q C -1.144 174.754 176.000 -0.170 0.000 1.021 37 Q CA -0.502 55.206 55.803 -0.158 0.000 0.784 37 Q CB 1.677 30.416 28.738 0.001 0.000 1.243 37 Q HN 0.689 nan 8.270 nan 0.000 0.465 38 S N 2.592 118.234 115.700 -0.097 0.000 2.632 38 S HA 0.259 4.729 4.470 -0.001 0.000 0.267 38 S C -0.225 174.409 174.600 0.056 0.000 1.276 38 S CA -0.597 57.596 58.200 -0.011 0.000 0.998 38 S CB 0.369 63.574 63.200 0.008 0.000 0.953 38 S HN 0.601 nan 8.310 nan 0.000 0.547 39 F N 2.062 122.003 119.950 -0.015 0.000 2.623 39 F HA 0.349 4.875 4.527 -0.001 0.000 0.383 39 F C 1.468 177.271 175.800 0.004 0.000 1.077 39 F CA 1.217 59.219 58.000 0.003 0.000 1.268 39 F CB -0.408 38.597 39.000 0.009 0.000 1.053 39 F HN 0.836 nan 8.300 nan 0.000 0.571 40 G N 3.695 112.072 108.800 -0.705 0.000 2.168 40 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.263 40 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.263 40 G C 0.169 174.955 174.900 -0.190 0.000 0.977 40 G CA 0.370 45.170 45.100 -0.500 0.000 0.659 40 G HN 0.620 nan 8.290 nan 0.000 0.533 41 K N -0.495 119.834 120.400 -0.118 0.000 2.352 41 K HA 0.698 5.018 4.320 -0.001 0.000 0.240 41 K C 0.102 176.688 176.600 -0.022 0.000 1.017 41 K CA -0.947 55.312 56.287 -0.046 0.000 0.851 41 K CB 2.367 34.859 32.500 -0.013 0.000 1.261 41 K HN 0.037 nan 8.250 nan 0.000 0.451 42 V N 2.785 122.707 119.914 0.013 0.000 2.775 42 V HA 0.129 4.249 4.120 -0.001 0.000 0.299 42 V C -2.032 174.117 176.094 0.091 0.000 1.062 42 V CA -1.579 60.750 62.300 0.048 0.000 1.063 42 V CB 1.083 32.940 31.823 0.057 0.000 0.994 42 V HN 0.601 nan 8.190 nan 0.000 0.483 43 P HA 0.263 nan 4.420 nan 0.000 0.272 43 P C -1.243 176.234 177.300 0.295 0.000 1.230 43 P CA -0.164 63.075 63.100 0.231 0.000 0.788 43 P CB 0.395 32.295 31.700 0.334 0.000 0.949 44 Q N 0.963 120.963 119.800 0.333 0.000 2.315 44 Q HA 0.337 4.676 4.340 -0.001 0.000 0.273 44 Q C -1.560 174.631 176.000 0.318 0.000 1.053 44 Q CA -0.997 55.002 55.803 0.327 0.000 0.817 44 Q CB 1.028 29.864 28.738 0.164 0.000 1.326 44 Q HN 0.439 nan 8.270 nan 0.000 0.423 45 Y N 4.669 125.029 120.300 0.101 0.000 2.442 45 Y HA 0.269 4.818 4.550 -0.001 0.000 0.330 45 Y C -0.481 175.400 175.900 -0.031 0.000 1.129 45 Y CA 0.145 58.027 58.100 -0.362 0.000 1.365 45 Y CB 0.383 38.603 38.460 -0.400 0.000 1.233 45 Y HN 0.698 nan 8.280 nan 0.000 0.529 46 F N 3.591 123.086 119.950 -0.757 0.000 2.817 46 F HA 0.572 5.098 4.527 -0.001 0.000 0.333 46 F C -1.307 174.089 175.800 -0.673 0.000 1.085 46 F CA -0.215 57.262 58.000 -0.872 0.000 1.170 46 F CB 0.331 38.826 39.000 -0.841 0.000 1.066 46 F HN 0.460 nan 8.300 nan 0.000 0.564 47 V N 2.755 122.120 119.914 -0.916 0.000 2.950 47 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 47 V C -1.476 174.627 176.094 0.015 0.000 1.297 47 V CA -0.789 61.200 62.300 -0.518 0.000 0.962 47 V CB 2.202 33.454 31.823 -0.952 0.000 1.081 47 V HN 0.512 nan 8.190 nan 0.000 0.432 48 R N 4.375 125.009 120.500 0.224 0.000 2.888 48 R HA 0.548 4.887 4.340 -0.001 0.000 0.264 48 R C -0.982 175.620 176.300 0.502 0.000 1.045 48 R CA -0.786 55.554 56.100 0.399 0.000 0.962 48 R CB 1.599 32.068 30.300 0.281 0.000 1.210 48 R HN 0.714 nan 8.270 nan 0.000 0.479 49 Y N 0.994 121.529 120.300 0.391 0.000 2.702 49 Y HA 0.043 4.592 4.550 -0.001 0.000 0.336 49 Y C -1.187 174.902 175.900 0.314 0.000 1.235 49 Y CA 0.662 58.975 58.100 0.355 0.000 1.492 49 Y CB 0.422 38.906 38.460 0.040 0.000 1.308 49 Y HN 0.580 nan 8.280 nan 0.000 0.589 50 Y N 5.282 125.337 120.300 -0.407 0.000 2.307 50 Y HA 0.210 4.759 4.550 -0.000 0.000 0.323 50 Y C -0.651 174.944 175.900 -0.507 0.000 1.100 50 Y CA -1.137 56.813 58.100 -0.250 0.000 1.140 50 Y CB 1.105 39.479 38.460 -0.143 0.000 1.159 50 Y HN 0.642 nan 8.280 nan 0.000 0.436 51 S N 4.930 120.299 115.700 -0.551 0.000 2.571 51 S HA 0.511 4.980 4.470 -0.001 0.000 0.297 51 S C -0.150 174.204 174.600 -0.409 0.000 1.234 51 S CA 1.108 59.095 58.200 -0.356 0.000 1.120 51 S CB -0.645 62.500 63.200 -0.091 0.000 0.923 51 S HN 1.191 nan 8.310 nan 0.000 0.504 52 S N 4.113 119.664 115.700 -0.249 0.000 2.683 52 S HA 0.279 4.748 4.470 -0.001 0.000 0.264 52 S C 0.245 174.792 174.600 -0.088 0.000 1.066 52 S CA -0.862 57.252 58.200 -0.143 0.000 0.846 52 S CB -0.088 63.074 63.200 -0.063 0.000 1.114 52 S HN 0.544 nan 8.310 nan 0.000 0.476 53 N N 1.190 119.861 118.700 -0.049 0.000 2.250 53 N HA -0.042 4.698 4.740 -0.001 0.000 0.181 53 N C 2.005 177.505 175.510 -0.016 0.000 1.017 53 N CA 1.681 54.717 53.050 -0.023 0.000 0.866 53 N CB -0.392 38.090 38.487 -0.009 0.000 0.985 53 N HN 0.776 nan 8.380 nan 0.000 0.429 54 S N -0.278 115.392 115.700 -0.050 0.000 2.371 54 S HA 0.070 4.539 4.470 -0.001 0.000 0.224 54 S C 1.612 176.233 174.600 0.034 0.000 1.029 54 S CA 1.247 59.418 58.200 -0.047 0.000 0.978 54 S CB -0.209 62.842 63.200 -0.248 0.000 0.833 54 S HN 0.406 nan 8.310 nan 0.000 0.466 55 G N 0.308 109.063 108.800 -0.075 0.000 2.144 55 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.218 55 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.218 55 G C -0.117 174.761 174.900 -0.036 0.000 0.988 55 G CA 0.230 45.249 45.100 -0.135 0.000 0.659 55 G HN 1.264 nan 8.290 nan 0.000 0.522 56 Y N -3.041 117.203 120.300 -0.094 0.000 2.725 56 Y HA 0.856 5.405 4.550 -0.002 0.000 0.333 56 Y C -0.863 174.948 175.900 -0.149 0.000 1.242 56 Y CA -1.398 56.651 58.100 -0.085 0.000 1.059 56 Y CB 1.176 39.511 38.460 -0.209 0.000 1.306 56 Y HN 0.162 nan 8.280 nan 0.000 0.454 57 K N 1.281 121.593 120.400 -0.146 0.000 2.572 57 K HA 0.378 4.697 4.320 -0.001 0.000 0.263 57 K C -2.373 174.079 176.600 -0.245 0.000 0.932 57 K CA -0.511 55.589 56.287 -0.311 0.000 0.838 57 K CB 1.790 34.006 32.500 -0.473 0.000 1.366 57 K HN 0.660 nan 8.250 nan 0.000 0.425 58 F N 1.724 121.673 119.950 -0.002 0.000 2.384 58 F HA 0.451 4.978 4.527 -0.001 0.000 0.338 58 F C 1.201 176.974 175.800 -0.044 0.000 1.103 58 F CA -0.125 57.857 58.000 -0.030 0.000 1.157 58 F CB 1.181 40.262 39.000 0.135 0.000 1.167 58 F HN 0.609 nan 8.300 nan 0.000 0.529 59 A N 2.364 125.188 122.820 0.007 0.000 2.586 59 A HA 0.010 4.329 4.320 -0.001 0.000 0.231 59 A C 0.263 177.921 177.584 0.123 0.000 1.055 59 A CA -0.392 51.607 52.037 -0.062 0.000 0.756 59 A CB -0.271 18.489 19.000 -0.400 0.000 0.988 59 A HN 0.785 nan 8.150 nan 0.000 0.509 60 E N 0.388 120.663 120.200 0.125 0.000 2.558 60 E HA 0.324 4.673 4.350 -0.001 0.000 0.255 60 E C 1.263 177.921 176.600 0.096 0.000 0.968 60 E CA 1.690 58.153 56.400 0.105 0.000 0.939 60 E CB 0.027 29.781 29.700 0.090 0.000 0.921 60 E HN 1.471 nan 8.360 nan 0.000 0.477 61 G N 3.684 112.529 108.800 0.075 0.000 2.221 61 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.265 61 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.265 61 G C -0.251 174.676 174.900 0.044 0.000 1.041 61 G CA 0.169 45.290 45.100 0.034 0.000 0.807 61 G HN 0.454 nan 8.290 nan 0.000 0.502 62 F N 1.025 120.933 119.950 -0.070 0.000 2.334 62 F HA 0.661 5.188 4.527 -0.001 0.000 0.367 62 F C 0.246 175.902 175.800 -0.240 0.000 1.115 62 F CA -0.909 57.005 58.000 -0.144 0.000 1.116 62 F CB 0.881 39.823 39.000 -0.097 0.000 1.230 62 F HN -0.035 nan 8.300 nan 0.000 0.484 63 K N 5.436 125.413 120.400 -0.704 0.000 2.604 63 K HA 0.253 4.572 4.320 -0.001 0.000 0.247 63 K C -1.773 174.426 176.600 -0.669 0.000 0.956 63 K CA -0.686 55.277 56.287 -0.541 0.000 0.896 63 K CB 1.248 33.597 32.500 -0.251 0.000 1.131 63 K HN 0.515 nan 8.250 nan 0.000 0.440 64 D N 1.172 121.171 120.400 -0.669 0.000 2.613 64 D HA 0.029 4.668 4.640 -0.001 0.000 0.230 64 D C 0.476 176.744 176.300 -0.053 0.000 1.365 64 D CA -0.209 53.586 54.000 -0.341 0.000 0.976 64 D CB 1.605 42.181 40.800 -0.373 0.000 1.415 64 D HN 0.436 nan 8.370 nan 0.000 0.589 65 S N 2.890 118.582 115.700 -0.012 0.000 2.489 65 S HA -0.029 4.440 4.470 -0.001 0.000 0.228 65 S C 1.582 176.233 174.600 0.085 0.000 0.995 65 S CA 0.196 58.421 58.200 0.041 0.000 0.934 65 S CB 0.133 63.339 63.200 0.010 0.000 0.771 65 S HN 0.452 nan 8.310 nan 0.000 0.522 66 R N -0.007 120.541 120.500 0.079 0.000 2.235 66 R HA 0.184 4.523 4.340 -0.001 0.000 0.213 66 R C -0.476 175.758 176.300 -0.110 0.000 1.059 66 R CA 0.482 56.563 56.100 -0.032 0.000 0.997 66 R CB -0.178 30.059 30.300 -0.105 0.000 0.884 66 R HN 0.397 nan 8.270 nan 0.000 0.462 67 F N 0.561 120.572 119.950 0.101 0.000 2.404 67 F HA 0.159 4.686 4.527 -0.001 0.000 0.345 67 F C 0.858 176.841 175.800 0.305 0.000 1.110 67 F CA -0.252 57.883 58.000 0.225 0.000 1.130 67 F CB 1.386 40.659 39.000 0.455 0.000 1.129 67 F HN -0.064 nan 8.300 nan 0.000 0.500 68 S N 3.081 118.950 115.700 0.282 0.000 2.880 68 S HA 0.839 5.308 4.470 -0.001 0.000 0.308 68 S C -0.964 173.454 174.600 -0.304 0.000 1.195 68 S CA -1.048 57.232 58.200 0.133 0.000 0.866 68 S CB 2.159 65.434 63.200 0.125 0.000 1.254 68 S HN 0.513 nan 8.310 nan 0.000 0.571 69 M N 0.495 119.708 119.600 -0.645 0.000 2.578 69 M HA 0.450 4.930 4.480 -0.001 0.000 0.276 69 M C -1.686 174.370 176.300 -0.407 0.000 1.245 69 M CA -0.346 54.496 55.300 -0.763 0.000 0.871 69 M CB 2.840 34.600 32.600 -1.400 0.000 1.722 69 M HN 0.752 nan 8.290 nan 0.000 0.473 70 T N 1.941 116.349 114.554 -0.244 0.000 2.864 70 T HA 0.591 4.940 4.350 -0.001 0.000 0.310 70 T C -0.873 173.820 174.700 -0.011 0.000 1.040 70 T CA -0.435 61.622 62.100 -0.073 0.000 0.977 70 T CB 1.020 69.860 68.868 -0.045 0.000 0.976 70 T HN 0.349 nan 8.240 nan 0.000 0.459 71 V N 5.210 125.167 119.914 0.071 0.000 2.555 71 V HA 0.777 4.897 4.120 -0.001 0.000 0.302 71 V C -0.233 175.966 176.094 0.176 0.000 1.038 71 V CA -0.816 61.591 62.300 0.179 0.000 0.887 71 V CB 1.779 33.755 31.823 0.255 0.000 0.991 71 V HN 1.037 nan 8.190 nan 0.000 0.434 72 N N 1.514 120.337 118.700 0.205 0.000 3.387 72 N HA 0.231 4.970 4.740 -0.001 0.000 0.294 72 N C -0.162 175.447 175.510 0.165 0.000 1.519 72 N CA -0.610 52.535 53.050 0.158 0.000 0.875 72 N CB 0.584 39.136 38.487 0.108 0.000 1.657 72 N HN 0.188 nan 8.380 nan 0.000 0.527 73 D N -0.867 119.603 120.400 0.117 0.000 2.348 73 D HA 0.007 4.646 4.640 -0.001 0.000 0.216 73 D C 0.606 176.954 176.300 0.081 0.000 0.970 73 D CA 1.192 55.248 54.000 0.092 0.000 0.889 73 D CB 0.149 40.987 40.800 0.062 0.000 0.912 73 D HN 0.457 nan 8.370 nan 0.000 0.524 74 Q N -0.297 119.559 119.800 0.093 0.000 2.442 74 Q HA 0.230 4.569 4.340 -0.001 0.000 0.228 74 Q C 0.208 176.279 176.000 0.118 0.000 0.902 74 Q CA 0.614 56.468 55.803 0.085 0.000 0.933 74 Q CB 0.880 29.660 28.738 0.070 0.000 1.071 74 Q HN -0.004 nan 8.270 nan 0.000 0.562 75 K N -0.331 120.163 120.400 0.156 0.000 2.375 75 K HA 0.428 4.747 4.320 -0.001 0.000 0.249 75 K C -1.471 175.317 176.600 0.312 0.000 0.942 75 K CA -0.711 55.692 56.287 0.194 0.000 0.806 75 K CB 1.886 34.466 32.500 0.134 0.000 1.227 75 K HN -0.086 nan 8.250 nan 0.000 0.430 76 F N 2.332 122.381 119.950 0.164 0.000 2.577 76 F HA 0.292 4.818 4.527 -0.001 0.000 0.342 76 F C -1.135 174.868 175.800 0.340 0.000 1.479 76 F CA -0.721 57.412 58.000 0.222 0.000 1.110 76 F CB 0.448 39.570 39.000 0.204 0.000 1.306 76 F HN 0.409 nan 8.300 nan 0.000 0.554 77 D N 2.581 123.004 120.400 0.038 0.000 2.225 77 D HA 0.287 4.926 4.640 -0.001 0.000 0.248 77 D C -0.637 175.508 176.300 -0.259 0.000 1.096 77 D CA 0.000 54.004 54.000 0.006 0.000 0.863 77 D CB 2.135 42.929 40.800 -0.009 0.000 1.156 77 D HN 0.352 nan 8.370 nan 0.000 0.450 78 L N 2.664 123.620 121.223 -0.445 0.000 2.307 78 L HA 0.422 4.762 4.340 -0.001 0.000 0.282 78 L C -0.863 175.730 176.870 -0.462 0.000 1.051 78 L CA -0.212 54.216 54.840 -0.686 0.000 0.804 78 L CB 0.718 41.958 42.059 -1.365 0.000 1.197 78 L HN 0.286 nan 8.230 nan 0.000 0.431 79 N N 5.145 123.641 118.700 -0.340 0.000 2.238 79 N HA 0.716 5.455 4.740 -0.001 0.000 0.302 79 N C -1.470 173.839 175.510 -0.336 0.000 1.072 79 N CA -0.565 52.313 53.050 -0.287 0.000 0.792 79 N CB 2.079 40.446 38.487 -0.200 0.000 1.425 79 N HN 0.465 nan 8.380 nan 0.000 0.478 80 I N 1.578 121.910 120.570 -0.398 0.000 2.466 80 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 80 I C -0.877 175.055 176.117 -0.308 0.000 1.026 80 I CA -0.596 60.394 61.300 -0.517 0.000 1.078 80 I CB 1.813 39.394 38.000 -0.698 0.000 1.249 80 I HN 0.363 nan 8.210 nan 0.000 0.429 81 I N 5.485 125.908 120.570 -0.246 0.000 2.307 81 I HA 0.452 4.621 4.170 -0.001 0.000 0.289 81 I C 0.661 176.700 176.117 -0.131 0.000 1.021 81 I CA -0.203 61.007 61.300 -0.150 0.000 1.224 81 I CB 1.375 39.316 38.000 -0.098 0.000 1.376 81 I HN 0.906 nan 8.210 nan 0.000 0.470 82 G N 3.558 112.297 108.800 -0.101 0.000 2.643 82 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.280 82 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.280 82 G C 0.035 174.900 174.900 -0.058 0.000 1.120 82 G CA -0.474 44.587 45.100 -0.064 0.000 1.165 82 G HN 0.565 nan 8.290 nan 0.000 0.540 83 T N 1.258 115.794 114.554 -0.031 0.000 2.888 83 T HA 0.482 4.831 4.350 -0.001 0.000 0.301 83 T C 1.022 175.820 174.700 0.163 0.000 1.001 83 T CA 0.178 62.311 62.100 0.055 0.000 1.147 83 T CB 0.190 69.080 68.868 0.037 0.000 0.931 83 T HN 0.602 nan 8.240 nan 0.000 0.541 84 R N 3.261 123.842 120.500 0.136 0.000 2.778 84 R HA 0.356 4.695 4.340 -0.001 0.000 0.277 84 R C 0.878 176.976 176.300 -0.337 0.000 0.977 84 R CA -0.948 55.129 56.100 -0.039 0.000 0.950 84 R CB 1.016 31.277 30.300 -0.064 0.000 1.165 84 R HN 0.473 nan 8.270 nan 0.000 0.474 85 E N 1.163 120.865 120.200 -0.830 0.000 2.208 85 E HA -0.278 4.072 4.350 -0.001 0.000 0.202 85 E C 1.125 177.398 176.600 -0.545 0.000 1.014 85 E CA 2.085 57.725 56.400 -1.267 0.000 0.819 85 E CB -0.144 29.107 29.700 -0.748 0.000 0.735 85 E HN 0.680 nan 8.360 nan 0.000 0.469 86 D N 0.062 120.313 120.400 -0.249 0.000 2.363 86 D HA -0.116 4.524 4.640 -0.001 0.000 0.220 86 D C 0.632 176.970 176.300 0.062 0.000 0.994 86 D CA 0.483 54.436 54.000 -0.078 0.000 0.890 86 D CB -0.132 40.630 40.800 -0.063 0.000 0.906 86 D HN 0.012 nan 8.370 nan 0.000 0.530 87 D N 0.980 121.471 120.400 0.152 0.000 2.264 87 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 87 D C 1.322 177.863 176.300 0.401 0.000 0.966 87 D CA 0.859 55.054 54.000 0.326 0.000 0.864 87 D CB -0.777 40.211 40.800 0.313 0.000 0.933 87 D HN 0.346 nan 8.370 nan 0.000 0.499 88 G N -0.168 108.875 108.800 0.404 0.000 2.163 88 G HA2 0.328 4.287 3.960 -0.001 0.000 0.239 88 G HA3 0.328 4.287 3.960 -0.001 0.000 0.239 88 G C 0.654 175.687 174.900 0.222 0.000 1.148 88 G CA 0.640 45.961 45.100 0.367 0.000 0.880 88 G HN 0.468 nan 8.290 nan 0.000 0.466 89 G N 1.704 110.624 108.800 0.199 0.000 2.339 89 G HA2 0.331 4.290 3.960 -0.001 0.000 0.275 89 G HA3 0.331 4.290 3.960 -0.001 0.000 0.275 89 G C -1.029 173.860 174.900 -0.018 0.000 1.323 89 G CA -0.642 44.484 45.100 0.044 0.000 0.927 89 G HN 0.766 nan 8.290 nan 0.000 0.486 90 E N -0.792 119.244 120.200 -0.273 0.000 2.227 90 E HA 0.628 4.977 4.350 -0.001 0.000 0.268 90 E C -1.737 174.362 176.600 -0.836 0.000 0.907 90 E CA -0.619 55.573 56.400 -0.347 0.000 0.786 90 E CB 2.459 32.007 29.700 -0.254 0.000 1.191 90 E HN 0.418 nan 8.360 nan 0.000 0.411 91 Y N 1.291 121.337 120.300 -0.423 0.000 2.361 91 Y HA 0.419 4.968 4.550 -0.001 0.000 0.337 91 Y C -0.984 174.933 175.900 0.028 0.000 0.965 91 Y CA -0.862 57.187 58.100 -0.085 0.000 1.091 91 Y CB 1.021 39.590 38.460 0.180 0.000 1.182 91 Y HN 0.393 nan 8.280 nan 0.000 0.450 92 F N 1.573 121.909 119.950 0.643 0.000 2.532 92 F HA 0.543 5.069 4.527 -0.001 0.000 0.321 92 F C -0.303 175.645 175.800 0.247 0.000 1.089 92 F CA -1.528 56.662 58.000 0.316 0.000 0.926 92 F CB 1.102 39.968 39.000 -0.224 0.000 1.168 92 F HN 0.370 nan 8.300 nan 0.000 0.459 93 c N 2.416 121.008 118.600 -0.012 0.000 2.255 93 c HA 0.879 5.449 4.570 -0.001 0.000 0.326 93 c C 0.264 174.446 174.090 0.154 0.000 1.258 93 c CA -0.143 55.949 56.329 -0.394 0.000 1.676 93 c CB -0.825 41.075 42.510 -1.016 0.000 2.314 93 c HN 0.999 nan 8.230 nan 0.000 0.509 94 G N 4.482 113.407 108.800 0.209 0.000 2.590 94 G HA2 0.492 4.451 3.960 -0.001 0.000 0.310 94 G HA3 0.492 4.451 3.960 -0.001 0.000 0.310 94 G C -1.378 173.419 174.900 -0.172 0.000 1.347 94 G CA -0.185 44.822 45.100 -0.155 0.000 0.963 94 G HN 0.841 nan 8.290 nan 0.000 0.494 95 E N 2.152 122.192 120.200 -0.266 0.000 2.130 95 E HA 0.362 4.712 4.350 -0.001 0.000 0.284 95 E C -0.130 176.320 176.600 -0.250 0.000 1.018 95 E CA -0.496 55.765 56.400 -0.233 0.000 0.817 95 E CB 1.337 30.911 29.700 -0.210 0.000 1.078 95 E HN 0.199 nan 8.360 nan 0.000 0.396 96 V N 5.221 125.017 119.914 -0.195 0.000 2.572 96 V HA 0.020 4.139 4.120 -0.001 0.000 0.291 96 V C -0.029 175.976 176.094 -0.149 0.000 1.039 96 V CA 0.446 62.643 62.300 -0.173 0.000 1.055 96 V CB 0.772 32.523 31.823 -0.120 0.000 0.969 96 V HN 0.734 nan 8.190 nan 0.000 0.482 97 E N 4.238 124.354 120.200 -0.139 0.000 2.502 97 E HA 0.599 4.948 4.350 -0.001 0.000 0.261 97 E C 0.328 176.873 176.600 -0.091 0.000 0.974 97 E CA -0.166 56.166 56.400 -0.113 0.000 0.795 97 E CB 1.245 30.875 29.700 -0.116 0.000 1.385 97 E HN 0.881 nan 8.360 nan 0.000 0.400 98 G N 4.356 113.110 108.800 -0.076 0.000 2.559 98 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.282 98 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.282 98 G C 0.444 175.307 174.900 -0.060 0.000 1.177 98 G CA 0.375 45.438 45.100 -0.062 0.000 0.960 98 G HN 0.518 nan 8.290 nan 0.000 0.540 99 N N 1.773 120.438 118.700 -0.057 0.000 2.325 99 N HA 0.181 4.921 4.740 -0.001 0.000 0.182 99 N C 0.970 176.445 175.510 -0.059 0.000 1.088 99 N CA 1.559 54.579 53.050 -0.050 0.000 0.879 99 N CB 0.605 39.069 38.487 -0.040 0.000 0.983 99 N HN 1.045 nan 8.380 nan 0.000 0.471 100 T N -2.017 112.489 114.554 -0.079 0.000 2.930 100 T HA 0.628 4.977 4.350 -0.001 0.000 0.290 100 T C -0.212 174.391 174.700 -0.163 0.000 1.052 100 T CA -0.781 61.257 62.100 -0.104 0.000 1.017 100 T CB 2.178 70.990 68.868 -0.093 0.000 1.137 100 T HN -0.057 nan 8.240 nan 0.000 0.511 101 I N 0.736 121.161 120.570 -0.241 0.000 2.437 101 I HA 0.515 4.684 4.170 -0.001 0.000 0.298 101 I C -0.227 175.602 176.117 -0.480 0.000 0.984 101 I CA -0.981 60.069 61.300 -0.417 0.000 1.214 101 I CB 1.291 38.909 38.000 -0.637 0.000 1.365 101 I HN 0.666 nan 8.210 nan 0.000 0.469 102 K N 7.059 127.184 120.400 -0.458 0.000 2.265 102 K HA 0.365 4.685 4.320 -0.001 0.000 0.267 102 K C -1.671 174.657 176.600 -0.454 0.000 0.994 102 K CA -0.539 55.538 56.287 -0.351 0.000 0.860 102 K CB 0.797 33.175 32.500 -0.204 0.000 1.099 102 K HN 0.404 nan 8.250 nan 0.000 0.448 103 F N 2.611 122.485 119.950 -0.127 0.000 2.404 103 F HA 0.128 4.655 4.527 -0.001 0.000 0.358 103 F C 1.620 177.378 175.800 -0.070 0.000 1.120 103 F CA -0.427 57.509 58.000 -0.108 0.000 1.144 103 F CB 1.616 40.528 39.000 -0.147 0.000 1.133 103 F HN 0.603 nan 8.300 nan 0.000 0.495 104 T N -2.228 112.386 114.554 0.099 0.000 3.037 104 T HA 0.207 4.557 4.350 -0.001 0.000 0.252 104 T C 0.476 175.239 174.700 0.104 0.000 1.073 104 T CA 0.507 62.643 62.100 0.061 0.000 1.091 104 T CB -0.060 68.816 68.868 0.013 0.000 0.935 104 T HN 0.492 nan 8.240 nan 0.000 0.488 105 S N -1.095 114.691 115.700 0.144 0.000 2.615 105 S HA 0.794 5.263 4.470 -0.001 0.000 0.269 105 S C -0.625 174.158 174.600 0.304 0.000 1.161 105 S CA -0.495 57.834 58.200 0.215 0.000 0.817 105 S CB 1.640 65.015 63.200 0.293 0.000 1.131 105 S HN 0.869 nan 8.310 nan 0.000 0.467 106 G N -0.360 108.694 108.800 0.423 0.000 2.623 106 G HA2 0.653 4.612 3.960 -0.001 0.000 0.290 106 G HA3 0.653 4.612 3.960 -0.001 0.000 0.290 106 G C -1.697 173.529 174.900 0.543 0.000 1.437 106 G CA -0.584 44.856 45.100 0.568 0.000 0.798 106 G HN 0.872 nan 8.290 nan 0.000 0.488 107 T N 0.060 114.909 114.554 0.491 0.000 2.916 107 T HA 0.511 4.860 4.350 -0.001 0.000 0.298 107 T C -0.328 174.541 174.700 0.282 0.000 1.031 107 T CA -0.651 61.673 62.100 0.372 0.000 0.993 107 T CB 2.029 71.071 68.868 0.289 0.000 1.045 107 T HN 0.580 nan 8.240 nan 0.000 0.454 108 R N 2.667 123.297 120.500 0.217 0.000 2.202 108 R HA 0.467 4.806 4.340 -0.001 0.000 0.334 108 R C -0.951 175.434 176.300 0.142 0.000 1.036 108 R CA -0.737 55.467 56.100 0.174 0.000 0.878 108 R CB 0.212 30.599 30.300 0.144 0.000 1.067 108 R HN 0.389 nan 8.270 nan 0.000 0.457 109 L N 5.887 127.215 121.223 0.176 0.000 2.261 109 L HA 0.251 4.590 4.340 -0.001 0.000 0.289 109 L C -0.804 176.111 176.870 0.075 0.000 1.059 109 L CA 0.311 55.205 54.840 0.090 0.000 0.816 109 L CB 1.102 43.249 42.059 0.147 0.000 1.191 109 L HN 0.682 nan 8.230 nan 0.000 0.431 110 Q N 3.208 122.973 119.800 -0.058 0.000 2.423 110 Q HA 0.595 4.934 4.340 -0.001 0.000 0.278 110 Q C -1.410 174.464 176.000 -0.210 0.000 1.097 110 Q CA -0.795 55.013 55.803 0.009 0.000 0.809 110 Q CB 1.832 30.599 28.738 0.049 0.000 1.391 110 Q HN 0.434 nan 8.270 nan 0.000 0.428 111 F N 0.000 119.955 119.950 0.008 0.000 2.286 111 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 111 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 111 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574