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 3iy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQFPGS LAVSLGQRAT ISCKASQRVD YDGVSYMNWY QQKPGQPPKL DATA SEQUENCE LINAASDLES GIPARFSGTG SGTDFTLNIH PVEEEDAATY YCQQSNYDPW DATA SEQUENCE TFGGGTKLEI KRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.006 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 I N 0.821 121.400 120.570 0.015 0.000 2.436 2 I HA 0.263 4.433 4.170 0.000 0.000 0.289 2 I C -0.112 176.014 176.117 0.015 0.000 1.083 2 I CA -0.566 60.748 61.300 0.024 0.000 1.372 2 I CB 0.678 38.690 38.000 0.020 0.000 1.408 2 I HN 0.138 nan 8.210 nan 0.000 0.516 3 V N 7.708 127.640 119.914 0.030 0.000 2.539 3 V HA 0.382 4.502 4.120 0.000 0.000 0.292 3 V C 0.243 176.364 176.094 0.047 0.000 1.045 3 V CA -0.653 61.671 62.300 0.040 0.000 0.945 3 V CB 1.566 33.417 31.823 0.047 0.000 0.993 3 V HN 0.461 nan 8.190 nan 0.000 0.464 4 L N 3.555 124.809 121.223 0.052 0.000 2.317 4 L HA 0.648 4.988 4.340 0.000 0.000 0.281 4 L C -0.122 176.804 176.870 0.093 0.000 1.024 4 L CA -0.230 54.644 54.840 0.057 0.000 0.810 4 L CB 2.043 44.113 42.059 0.018 0.000 1.240 4 L HN 0.614 nan 8.230 nan 0.000 0.427 5 T N 1.990 116.615 114.554 0.118 0.000 2.840 5 T HA 0.362 4.712 4.350 0.000 0.000 0.287 5 T C -0.566 174.248 174.700 0.189 0.000 0.991 5 T CA -0.605 61.581 62.100 0.144 0.000 0.964 5 T CB 1.764 70.714 68.868 0.136 0.000 0.954 5 T HN 0.468 nan 8.240 nan 0.000 0.438 6 Q N 2.336 122.248 119.800 0.187 0.000 2.282 6 Q HA 0.672 5.012 4.340 0.000 0.000 0.260 6 Q C -1.056 175.086 176.000 0.237 0.000 0.964 6 Q CA -0.878 55.045 55.803 0.200 0.000 0.880 6 Q CB 1.746 30.586 28.738 0.171 0.000 1.286 6 Q HN 0.728 nan 8.270 nan 0.000 0.445 7 F N 1.820 121.840 119.950 0.117 0.000 2.556 7 F HA 0.763 5.290 4.527 0.000 0.000 0.314 7 F C -2.921 172.925 175.800 0.077 0.000 1.106 7 F CA -2.547 55.503 58.000 0.084 0.000 0.911 7 F CB 1.124 40.166 39.000 0.070 0.000 1.190 7 F HN 0.333 nan 8.300 nan 0.000 0.448 8 P HA 0.369 nan 4.420 nan 0.000 0.338 8 P C 0.263 177.633 177.300 0.116 0.000 1.308 8 P CA 0.006 63.231 63.100 0.209 0.000 0.753 8 P CB 1.078 32.879 31.700 0.169 0.000 1.579 9 G N -1.706 107.152 108.800 0.096 0.000 2.719 9 G HA2 0.143 4.103 3.960 0.000 0.000 0.211 9 G HA3 0.143 4.103 3.960 0.000 0.000 0.211 9 G C 0.433 175.359 174.900 0.044 0.000 1.140 9 G CA 0.433 45.573 45.100 0.066 0.000 0.790 9 G HN 0.647 nan 8.290 nan 0.000 0.529 10 S N -0.913 114.816 115.700 0.048 0.000 2.546 10 S HA 0.740 5.210 4.470 0.000 0.000 0.274 10 S C -1.991 172.630 174.600 0.035 0.000 1.121 10 S CA -0.577 57.645 58.200 0.037 0.000 0.887 10 S CB 1.904 65.123 63.200 0.032 0.000 1.094 10 S HN 0.243 nan 8.310 nan 0.000 0.474 11 L N 3.000 124.240 121.223 0.028 0.000 2.482 11 L HA 0.895 5.235 4.340 0.000 0.000 0.263 11 L C -1.043 175.834 176.870 0.012 0.000 0.957 11 L CA -0.094 54.755 54.840 0.016 0.000 0.836 11 L CB 1.923 43.981 42.059 -0.002 0.000 1.324 11 L HN 0.925 nan 8.230 nan 0.000 0.406 12 A N 4.202 127.024 122.820 0.004 0.000 2.319 12 A HA 0.859 5.179 4.320 0.000 0.000 0.310 12 A C -1.528 176.048 177.584 -0.013 0.000 1.152 12 A CA -0.483 51.555 52.037 0.001 0.000 0.783 12 A CB 1.400 20.403 19.000 0.005 0.000 1.184 12 A HN 0.494 nan 8.150 nan 0.000 0.474 13 V N 1.446 121.348 119.914 -0.020 0.000 2.962 13 V HA 0.527 4.647 4.120 0.000 0.000 0.313 13 V C 0.322 176.397 176.094 -0.031 0.000 1.099 13 V CA -0.656 61.621 62.300 -0.038 0.000 0.971 13 V CB 2.390 34.175 31.823 -0.063 0.000 1.028 13 V HN 0.905 nan 8.190 nan 0.000 0.430 14 S N 2.652 118.330 115.700 -0.036 0.000 2.586 14 S HA 0.576 5.046 4.470 0.000 0.000 0.274 14 S C -0.151 174.432 174.600 -0.029 0.000 1.281 14 S CA -0.495 57.689 58.200 -0.026 0.000 1.035 14 S CB 0.874 64.060 63.200 -0.023 0.000 0.962 14 S HN 0.513 nan 8.310 nan 0.000 0.512 15 L N 2.269 123.482 121.223 -0.017 0.000 2.578 15 L HA 0.220 4.560 4.340 0.000 0.000 0.279 15 L C 1.507 178.370 176.870 -0.012 0.000 1.227 15 L CA 1.014 55.846 54.840 -0.014 0.000 0.900 15 L CB -0.180 41.875 42.059 -0.006 0.000 1.144 15 L HN 1.085 nan 8.230 nan 0.000 0.496 16 G N 1.207 110.002 108.800 -0.009 0.000 2.176 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 16 G C 0.304 175.221 174.900 0.027 0.000 0.979 16 G CA -0.279 44.830 45.100 0.014 0.000 0.641 16 G HN 0.495 nan 8.290 nan 0.000 0.530 17 Q N -0.427 119.351 119.800 -0.036 0.000 2.199 17 Q HA 0.646 4.986 4.340 0.000 0.000 0.205 17 Q C 0.518 176.356 176.000 -0.271 0.000 1.001 17 Q CA -0.705 55.026 55.803 -0.121 0.000 1.019 17 Q CB 0.693 29.362 28.738 -0.114 0.000 1.132 17 Q HN 0.559 nan 8.270 nan 0.000 0.530 18 R N -0.346 119.855 120.500 -0.499 0.000 2.346 18 R HA 0.668 5.008 4.340 0.000 0.000 0.311 18 R C -1.318 174.788 176.300 -0.324 0.000 0.983 18 R CA -0.232 55.494 56.100 -0.624 0.000 0.880 18 R CB 0.926 30.636 30.300 -0.983 0.000 1.100 18 R HN 0.597 nan 8.270 nan 0.000 0.453 19 A N 3.159 125.819 122.820 -0.267 0.000 2.318 19 A HA 0.512 4.832 4.320 0.000 0.000 0.324 19 A C -0.908 176.538 177.584 -0.232 0.000 1.170 19 A CA -0.587 51.319 52.037 -0.217 0.000 0.810 19 A CB 1.706 20.581 19.000 -0.207 0.000 1.198 19 A HN 0.728 nan 8.150 nan 0.000 0.484 20 T N 3.062 117.495 114.554 -0.202 0.000 2.809 20 T HA 0.531 4.881 4.350 0.000 0.000 0.284 20 T C -0.505 174.050 174.700 -0.243 0.000 0.992 20 T CA 0.088 62.062 62.100 -0.210 0.000 0.957 20 T CB 0.400 69.177 68.868 -0.152 0.000 0.942 20 T HN 0.456 nan 8.240 nan 0.000 0.439 21 I N 2.307 122.704 120.570 -0.289 0.000 2.378 21 I HA 0.413 4.583 4.170 0.000 0.000 0.291 21 I C 0.425 176.416 176.117 -0.211 0.000 0.992 21 I CA -0.431 60.707 61.300 -0.270 0.000 1.154 21 I CB 1.792 39.642 38.000 -0.249 0.000 1.315 21 I HN 0.469 nan 8.210 nan 0.000 0.448 22 S N 4.774 120.267 115.700 -0.346 0.000 2.617 22 S HA 0.601 5.071 4.470 0.000 0.000 0.283 22 S C -1.045 173.639 174.600 0.140 0.000 1.189 22 S CA -0.441 57.646 58.200 -0.187 0.000 1.036 22 S CB 1.310 64.078 63.200 -0.720 0.000 1.014 22 S HN 0.754 nan 8.310 nan 0.000 0.522 23 C N 4.621 124.114 119.300 0.321 0.000 2.607 23 C HA 0.637 5.097 4.460 0.000 0.000 0.350 23 C C -1.386 173.788 174.990 0.307 0.000 1.101 23 C CA -0.732 58.467 59.018 0.301 0.000 1.282 23 C CB 0.068 27.943 27.740 0.224 0.000 1.825 23 C HN 0.938 nan 8.230 nan 0.000 0.460 24 K N 4.175 124.725 120.400 0.250 0.000 2.292 24 K HA 0.744 5.064 4.320 0.000 0.000 0.257 24 K C -0.203 176.501 176.600 0.173 0.000 0.940 24 K CA -0.158 56.266 56.287 0.229 0.000 0.811 24 K CB 2.065 34.685 32.500 0.200 0.000 1.120 24 K HN 0.827 nan 8.250 nan 0.000 0.428 25 A N 1.091 124.022 122.820 0.186 0.000 2.282 25 A HA 0.279 4.599 4.320 0.000 0.000 0.319 25 A C 0.915 178.561 177.584 0.103 0.000 1.121 25 A CA -0.399 51.712 52.037 0.122 0.000 0.836 25 A CB 1.449 20.537 19.000 0.148 0.000 1.146 25 A HN 0.704 nan 8.150 nan 0.000 0.494 26 S N -0.438 115.307 115.700 0.075 0.000 2.458 26 S HA 0.104 4.574 4.470 0.000 0.000 0.223 26 S C 0.718 175.358 174.600 0.067 0.000 1.019 26 S CA 0.894 59.133 58.200 0.065 0.000 0.937 26 S CB -0.210 63.021 63.200 0.051 0.000 0.788 26 S HN 0.723 nan 8.310 nan 0.000 0.511 27 Q N 0.149 119.993 119.800 0.074 0.000 2.495 27 Q HA 0.440 4.780 4.340 0.000 0.000 0.287 27 Q C -1.156 174.897 176.000 0.089 0.000 1.078 27 Q CA -0.926 54.927 55.803 0.083 0.000 0.793 27 Q CB 1.690 30.486 28.738 0.097 0.000 1.459 27 Q HN 0.164 nan 8.270 nan 0.000 0.422 28 R N 0.208 120.763 120.500 0.091 0.000 2.623 28 R HA 0.076 4.416 4.340 0.000 0.000 0.271 28 R C 0.150 176.481 176.300 0.052 0.000 1.043 28 R CA 0.058 56.215 56.100 0.096 0.000 1.083 28 R CB 0.532 30.883 30.300 0.086 0.000 0.974 28 R HN 0.306 nan 8.270 nan 0.000 0.436 29 V N 2.410 122.376 119.914 0.087 0.000 2.988 29 V HA 0.077 4.197 4.120 0.000 0.000 0.356 29 V C -0.608 175.555 176.094 0.114 0.000 1.380 29 V CA -0.074 62.228 62.300 0.003 0.000 1.184 29 V CB 0.172 31.971 31.823 -0.041 0.000 1.204 29 V HN 0.636 nan 8.190 nan 0.000 0.530 30 D N 0.464 120.945 120.400 0.136 0.000 2.294 30 D HA 0.349 4.989 4.640 0.000 0.000 0.250 30 D C -1.281 175.167 176.300 0.247 0.000 1.058 30 D CA 0.001 54.102 54.000 0.169 0.000 0.950 30 D CB 1.359 42.231 40.800 0.120 0.000 1.158 30 D HN 0.271 nan 8.370 nan 0.000 0.453 31 Y N 1.502 121.851 120.300 0.082 0.000 2.262 31 Y HA 0.156 4.706 4.550 0.000 0.000 0.317 31 Y C -1.023 174.914 175.900 0.063 0.000 1.230 31 Y CA -0.693 57.462 58.100 0.091 0.000 1.166 31 Y CB 0.769 39.346 38.460 0.196 0.000 1.254 31 Y HN 0.435 nan 8.280 nan 0.000 0.405 32 D N 4.064 124.344 120.400 -0.200 0.000 2.907 32 D HA -0.156 4.484 4.640 0.000 0.000 0.226 32 D C 1.107 177.374 176.300 -0.056 0.000 1.141 32 D CA 2.158 56.067 54.000 -0.152 0.000 0.779 32 D CB -1.232 39.488 40.800 -0.133 0.000 1.095 32 D HN 1.506 nan 8.370 nan 0.000 0.430 33 G N -1.853 106.926 108.800 -0.035 0.000 2.148 33 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 33 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 33 G C 0.218 175.102 174.900 -0.026 0.000 0.981 33 G CA 0.299 45.387 45.100 -0.021 0.000 0.670 33 G HN 0.706 nan 8.290 nan 0.000 0.528 34 V N 1.108 120.998 119.914 -0.040 0.000 2.407 34 V HA 0.614 4.734 4.120 0.000 0.000 0.291 34 V C 0.319 176.309 176.094 -0.173 0.000 1.018 34 V CA -0.437 61.776 62.300 -0.145 0.000 0.842 34 V CB 1.802 33.475 31.823 -0.250 0.000 0.996 34 V HN 0.305 nan 8.190 nan 0.000 0.426 35 S N 3.978 119.622 115.700 -0.094 0.000 2.475 35 S HA 0.470 4.940 4.470 0.000 0.000 0.281 35 S C -0.425 174.083 174.600 -0.154 0.000 1.198 35 S CA -0.249 57.959 58.200 0.014 0.000 1.063 35 S CB 0.386 63.752 63.200 0.277 0.000 0.972 35 S HN 0.607 nan 8.310 nan 0.000 0.486 36 Y N 2.393 122.642 120.300 -0.085 0.000 2.880 36 Y HA 0.359 4.909 4.550 0.000 0.000 0.386 36 Y C 0.076 175.825 175.900 -0.250 0.000 1.172 36 Y CA -0.476 57.543 58.100 -0.136 0.000 1.770 36 Y CB -0.075 38.291 38.460 -0.156 0.000 1.809 36 Y HN 0.504 nan 8.280 nan 0.000 0.472 37 M N 1.776 121.231 119.600 -0.241 0.000 2.294 37 M HA 0.461 4.941 4.480 0.000 0.000 0.335 37 M C -1.461 174.655 176.300 -0.306 0.000 1.079 37 M CA -0.302 54.728 55.300 -0.450 0.000 0.982 37 M CB 0.675 32.751 32.600 -0.874 0.000 1.651 37 M HN 0.074 nan 8.290 nan 0.000 0.437 38 N N 3.292 121.782 118.700 -0.350 0.000 2.381 38 N HA 0.570 5.310 4.740 0.000 0.000 0.294 38 N C -1.932 173.325 175.510 -0.422 0.000 1.216 38 N CA -0.191 52.694 53.050 -0.275 0.000 0.803 38 N CB 1.387 39.756 38.487 -0.197 0.000 1.372 38 N HN 0.727 nan 8.380 nan 0.000 0.500 39 W N 0.451 121.584 121.300 -0.279 0.000 2.883 39 W HA 0.470 5.130 4.660 0.000 0.000 0.335 39 W C -0.946 175.399 176.519 -0.289 0.000 1.083 39 W CA -0.460 56.816 57.345 -0.115 0.000 1.233 39 W CB 1.090 30.539 29.460 -0.019 0.000 1.412 39 W HN 0.366 nan 8.180 nan 0.000 0.490 40 Y N 1.039 121.599 120.300 0.433 0.000 2.570 40 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 40 Y C -0.148 175.952 175.900 0.333 0.000 1.014 40 Y CA -1.341 56.944 58.100 0.308 0.000 1.063 40 Y CB 2.310 40.928 38.460 0.263 0.000 1.272 40 Y HN 0.304 nan 8.280 nan 0.000 0.477 41 Q N 2.042 122.032 119.800 0.317 0.000 2.365 41 Q HA 0.453 4.793 4.340 0.000 0.000 0.269 41 Q C -1.700 174.335 176.000 0.058 0.000 1.061 41 Q CA -0.867 54.980 55.803 0.074 0.000 0.816 41 Q CB 2.212 30.959 28.738 0.015 0.000 1.325 41 Q HN 0.794 nan 8.270 nan 0.000 0.446 42 Q N 3.172 122.957 119.800 -0.024 0.000 2.275 42 Q HA 0.361 4.701 4.340 0.000 0.000 0.266 42 Q C -1.610 174.370 176.000 -0.033 0.000 1.002 42 Q CA -0.458 55.363 55.803 0.030 0.000 0.761 42 Q CB 1.728 30.554 28.738 0.146 0.000 1.255 42 Q HN 0.554 nan 8.270 nan 0.000 0.446 43 K N 3.480 123.867 120.400 -0.023 0.000 2.098 43 K HA 0.493 4.813 4.320 0.000 0.000 0.258 43 K C -2.359 174.237 176.600 -0.006 0.000 0.973 43 K CA -1.906 54.368 56.287 -0.022 0.000 0.898 43 K CB 0.971 33.465 32.500 -0.010 0.000 1.057 43 K HN 0.424 nan 8.250 nan 0.000 0.447 44 P HA -0.092 nan 4.420 nan 0.000 0.264 44 P C 0.364 177.663 177.300 -0.002 0.000 1.183 44 P CA 0.709 63.808 63.100 -0.000 0.000 0.763 44 P CB 0.320 32.021 31.700 0.001 0.000 0.807 45 G N 1.566 110.363 108.800 -0.004 0.000 2.179 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 45 G C -0.105 174.790 174.900 -0.009 0.000 1.010 45 G CA 0.036 45.132 45.100 -0.007 0.000 0.736 45 G HN 0.663 nan 8.290 nan 0.000 0.513 46 Q N -0.534 119.260 119.800 -0.010 0.000 2.421 46 Q HA 0.521 4.861 4.340 0.000 0.000 0.280 46 Q C -2.600 173.390 176.000 -0.017 0.000 1.085 46 Q CA -1.956 53.841 55.803 -0.010 0.000 0.807 46 Q CB 3.069 31.806 28.738 -0.002 0.000 1.405 46 Q HN 0.213 nan 8.270 nan 0.000 0.419 47 P HA 0.276 nan 4.420 nan 0.000 0.276 47 P C -2.614 174.675 177.300 -0.019 0.000 1.252 47 P CA -1.459 61.619 63.100 -0.037 0.000 0.802 47 P CB -0.159 31.520 31.700 -0.034 0.000 1.035 48 P HA 0.212 nan 4.420 nan 0.000 0.270 48 P C -0.247 177.111 177.300 0.098 0.000 1.223 48 P CA 0.179 63.291 63.100 0.021 0.000 0.785 48 P CB 0.483 32.132 31.700 -0.085 0.000 0.923 49 K N 1.903 122.409 120.400 0.176 0.000 2.324 49 K HA 0.394 4.714 4.320 0.000 0.000 0.253 49 K C -1.096 175.648 176.600 0.240 0.000 0.932 49 K CA -1.009 55.374 56.287 0.161 0.000 0.799 49 K CB 1.309 33.853 32.500 0.074 0.000 1.154 49 K HN 0.301 nan 8.250 nan 0.000 0.425 50 L N 5.445 126.780 121.223 0.186 0.000 2.367 50 L HA 0.181 4.521 4.340 0.000 0.000 0.275 50 L C 0.191 177.022 176.870 -0.063 0.000 1.129 50 L CA 0.437 55.285 54.840 0.014 0.000 0.839 50 L CB 0.516 42.586 42.059 0.017 0.000 1.133 50 L HN 0.812 nan 8.230 nan 0.000 0.453 51 L N 4.620 125.771 121.223 -0.121 0.000 2.541 51 L HA 0.377 4.717 4.340 0.000 0.000 0.187 51 L C -0.022 176.800 176.870 -0.079 0.000 1.098 51 L CA 0.093 54.856 54.840 -0.128 0.000 0.846 51 L CB 0.295 42.269 42.059 -0.142 0.000 1.151 51 L HN 0.480 nan 8.230 nan 0.000 0.492 52 I N 0.517 121.069 120.570 -0.030 0.000 2.686 52 I HA 0.214 4.384 4.170 0.000 0.000 0.295 52 I C -1.040 175.078 176.117 0.002 0.000 1.114 52 I CA -0.451 60.866 61.300 0.029 0.000 1.038 52 I CB 2.275 40.349 38.000 0.124 0.000 1.238 52 I HN 0.185 nan 8.210 nan 0.000 0.420 53 N N 4.436 123.134 118.700 -0.003 0.000 2.328 53 N HA 0.625 5.365 4.740 0.000 0.000 0.299 53 N C 0.003 175.510 175.510 -0.004 0.000 1.179 53 N CA -0.314 52.723 53.050 -0.023 0.000 0.793 53 N CB 2.306 40.780 38.487 -0.021 0.000 1.366 53 N HN 0.837 nan 8.380 nan 0.000 0.493 54 A N -0.358 122.444 122.820 -0.030 0.000 2.872 54 A HA -0.002 4.318 4.320 0.000 0.000 0.273 54 A C 1.246 178.823 177.584 -0.011 0.000 1.442 54 A CA 1.924 53.920 52.037 -0.069 0.000 0.801 54 A CB -2.153 16.795 19.000 -0.087 0.000 1.031 54 A HN 2.290 nan 8.150 nan 0.000 0.582 55 A N -4.153 118.692 122.820 0.042 0.000 2.097 55 A HA -0.162 4.158 4.320 0.000 0.000 0.229 55 A C 1.635 179.334 177.584 0.191 0.000 0.571 55 A CA 1.884 54.021 52.037 0.168 0.000 1.156 55 A CB -1.885 17.265 19.000 0.250 0.000 1.413 55 A HN 1.991 nan 8.150 nan 0.000 0.705 56 S N -0.018 115.746 115.700 0.108 0.000 2.993 56 S HA 0.252 4.722 4.470 0.000 0.000 0.257 56 S C -0.799 173.832 174.600 0.052 0.000 0.997 56 S CA -0.040 58.211 58.200 0.086 0.000 1.191 56 S CB 0.451 63.693 63.200 0.070 0.000 1.143 56 S HN 0.638 nan 8.310 nan 0.000 0.655 57 D N 2.158 122.583 120.400 0.043 0.000 2.317 57 D HA 0.313 4.953 4.640 0.000 0.000 0.234 57 D C -0.364 175.949 176.300 0.022 0.000 1.112 57 D CA -0.105 53.909 54.000 0.024 0.000 0.840 57 D CB 1.060 41.867 40.800 0.011 0.000 1.078 57 D HN 0.228 nan 8.370 nan 0.000 0.486 58 L N 2.225 123.460 121.223 0.020 0.000 2.360 58 L HA 0.107 4.447 4.340 0.000 0.000 0.276 58 L C 0.903 177.775 176.870 0.004 0.000 1.121 58 L CA -0.387 54.461 54.840 0.014 0.000 0.845 58 L CB 0.710 42.785 42.059 0.026 0.000 1.143 58 L HN 0.282 nan 8.230 nan 0.000 0.452 59 E N 2.323 122.517 120.200 -0.010 0.000 2.390 59 E HA 0.081 4.431 4.350 0.000 0.000 0.261 59 E C -0.482 176.116 176.600 -0.003 0.000 1.076 59 E CA -0.093 56.302 56.400 -0.009 0.000 0.905 59 E CB 0.900 30.587 29.700 -0.021 0.000 0.984 59 E HN 0.467 nan 8.360 nan 0.000 0.427 60 S N 2.097 117.799 115.700 0.003 0.000 2.549 60 S HA 0.411 4.881 4.470 0.000 0.000 0.286 60 S C 0.968 175.572 174.600 0.007 0.000 1.314 60 S CA 0.459 58.663 58.200 0.007 0.000 1.062 60 S CB 0.655 63.861 63.200 0.009 0.000 0.865 60 S HN 0.870 nan 8.310 nan 0.000 0.498 61 G N 1.806 110.614 108.800 0.012 0.000 2.194 61 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 61 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 61 G C -0.011 174.899 174.900 0.017 0.000 0.987 61 G CA -0.422 44.686 45.100 0.015 0.000 0.635 61 G HN 0.554 nan 8.290 nan 0.000 0.520 62 I N 2.275 122.851 120.570 0.011 0.000 2.353 62 I HA 0.371 4.541 4.170 0.000 0.000 0.293 62 I C -1.735 174.430 176.117 0.079 0.000 0.992 62 I CA -3.111 58.193 61.300 0.007 0.000 1.268 62 I CB 0.570 38.534 38.000 -0.061 0.000 1.387 62 I HN -0.131 nan 8.210 nan 0.000 0.478 63 P HA 0.090 nan 4.420 nan 0.000 0.266 63 P C 0.465 177.882 177.300 0.194 0.000 1.195 63 P CA -0.186 63.021 63.100 0.177 0.000 0.768 63 P CB 0.658 32.494 31.700 0.228 0.000 0.838 64 A N 3.653 126.532 122.820 0.098 0.000 2.239 64 A HA -0.138 4.183 4.320 0.000 0.000 0.209 64 A C 1.816 179.421 177.584 0.035 0.000 1.171 64 A CA 0.664 52.740 52.037 0.065 0.000 0.768 64 A CB -0.838 18.178 19.000 0.026 0.000 0.790 64 A HN 0.666 nan 8.150 nan 0.000 0.478 65 R N -1.756 118.749 120.500 0.008 0.000 2.276 65 R HA 0.105 4.445 4.340 0.000 0.000 0.203 65 R C -0.624 175.556 176.300 -0.201 0.000 1.017 65 R CA 0.162 56.192 56.100 -0.118 0.000 1.010 65 R CB -0.329 29.857 30.300 -0.190 0.000 0.900 65 R HN 0.317 nan 8.270 nan 0.000 0.469 66 F N 1.855 121.775 119.950 -0.050 0.000 2.404 66 F HA 0.336 4.863 4.527 0.000 0.000 0.339 66 F C 0.352 176.099 175.800 -0.088 0.000 1.105 66 F CA -0.223 57.723 58.000 -0.089 0.000 1.087 66 F CB 1.798 40.754 39.000 -0.073 0.000 1.143 66 F HN 0.080 nan 8.300 nan 0.000 0.491 67 S N 1.005 116.726 115.700 0.035 0.000 2.550 67 S HA 0.893 5.363 4.470 0.000 0.000 0.270 67 S C -0.795 173.763 174.600 -0.070 0.000 1.145 67 S CA -0.923 57.275 58.200 -0.005 0.000 0.852 67 S CB 1.641 64.833 63.200 -0.014 0.000 1.119 67 S HN 0.946 nan 8.310 nan 0.000 0.465 68 G N 0.555 109.339 108.800 -0.027 0.000 2.571 68 G HA2 0.798 4.758 3.960 0.000 0.000 0.304 68 G HA3 0.798 4.758 3.960 0.000 0.000 0.304 68 G C -0.689 174.259 174.900 0.080 0.000 1.314 68 G CA -0.450 44.643 45.100 -0.011 0.000 0.975 68 G HN 1.300 nan 8.290 nan 0.000 0.485 69 T N -2.298 112.331 114.554 0.125 0.000 2.816 69 T HA 0.937 5.287 4.350 0.000 0.000 0.299 69 T C 0.102 174.885 174.700 0.138 0.000 1.230 69 T CA -0.173 61.991 62.100 0.107 0.000 1.007 69 T CB 1.791 70.679 68.868 0.034 0.000 1.289 69 T HN 2.471 nan 8.240 nan 0.000 0.508 70 G N -0.016 108.788 108.800 0.008 0.000 2.392 70 G HA2 0.495 4.455 3.960 0.000 0.000 0.677 70 G HA3 0.495 4.455 3.960 0.000 0.000 0.677 70 G C -0.644 174.046 174.900 -0.351 0.000 1.334 70 G CA 0.130 45.067 45.100 -0.272 0.000 0.961 70 G HN 2.371 nan 8.290 nan 0.000 0.616 71 S N -1.170 114.147 115.700 -0.638 0.000 2.578 71 S HA 0.939 5.409 4.470 0.000 0.000 0.272 71 S C 0.967 175.399 174.600 -0.281 0.000 1.145 71 S CA 0.747 58.777 58.200 -0.283 0.000 0.835 71 S CB 1.264 64.416 63.200 -0.079 0.000 1.104 71 S HN 3.128 nan 8.310 nan 0.000 0.458 72 G N 1.626 110.431 108.800 0.007 0.000 3.487 72 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 72 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 72 G C 0.774 175.759 174.900 0.141 0.000 1.454 72 G CA 1.353 46.479 45.100 0.044 0.000 1.039 72 G HN 2.321 nan 8.290 nan 0.000 0.624 73 T N -2.368 112.214 114.554 0.046 0.000 3.087 73 T HA 0.424 4.774 4.350 0.000 0.000 0.283 73 T C -0.185 174.588 174.700 0.122 0.000 0.956 73 T CA 0.879 63.083 62.100 0.174 0.000 0.894 73 T CB 0.799 69.733 68.868 0.110 0.000 1.160 73 T HN 0.501 nan 8.240 nan 0.000 0.532 74 D N 1.036 121.308 120.400 -0.214 0.000 2.391 74 D HA 0.579 5.219 4.640 0.000 0.000 0.245 74 D C -1.360 174.629 176.300 -0.519 0.000 1.069 74 D CA -0.202 53.698 54.000 -0.167 0.000 0.831 74 D CB 1.666 42.407 40.800 -0.098 0.000 1.204 74 D HN 0.203 nan 8.370 nan 0.000 0.503 75 F N 0.264 120.309 119.950 0.158 0.000 2.588 75 F HA 0.411 4.938 4.527 0.000 0.000 0.310 75 F C 0.496 176.465 175.800 0.281 0.000 1.082 75 F CA -0.729 57.406 58.000 0.225 0.000 0.929 75 F CB 2.406 41.565 39.000 0.264 0.000 1.254 75 F HN 0.072 nan 8.300 nan 0.000 0.455 76 T N 0.369 115.145 114.554 0.371 0.000 2.903 76 T HA 0.753 5.104 4.350 0.000 0.000 0.299 76 T C -1.888 172.728 174.700 -0.139 0.000 1.093 76 T CA -0.761 61.411 62.100 0.121 0.000 1.002 76 T CB 1.846 70.717 68.868 0.005 0.000 1.127 76 T HN 0.632 nan 8.240 nan 0.000 0.488 77 L N 2.081 122.978 121.223 -0.544 0.000 2.341 77 L HA 0.746 5.086 4.340 0.000 0.000 0.278 77 L C -1.076 175.519 176.870 -0.459 0.000 1.005 77 L CA -0.363 53.986 54.840 -0.819 0.000 0.818 77 L CB 1.511 42.660 42.059 -1.517 0.000 1.259 77 L HN 0.886 nan 8.230 nan 0.000 0.418 78 N N 4.742 123.253 118.700 -0.315 0.000 2.321 78 N HA 0.719 5.459 4.740 0.000 0.000 0.299 78 N C -1.439 173.922 175.510 -0.248 0.000 1.048 78 N CA -0.411 52.498 53.050 -0.234 0.000 0.836 78 N CB 1.931 40.337 38.487 -0.135 0.000 1.269 78 N HN 0.506 nan 8.380 nan 0.000 0.486 79 I N 1.149 121.546 120.570 -0.288 0.000 2.439 79 I HA 0.324 4.495 4.170 0.000 0.000 0.285 79 I C -0.975 175.024 176.117 -0.196 0.000 1.021 79 I CA -0.573 60.494 61.300 -0.388 0.000 1.091 79 I CB 1.442 39.117 38.000 -0.541 0.000 1.242 79 I HN 0.517 nan 8.210 nan 0.000 0.439 80 H N 6.831 125.740 119.070 -0.269 0.000 3.240 80 H HA 0.360 4.916 4.556 0.000 0.000 0.329 80 H C -2.863 172.372 175.328 -0.155 0.000 1.024 80 H CA -1.484 54.457 56.048 -0.179 0.000 1.487 80 H CB 2.387 32.067 29.762 -0.137 0.000 1.909 80 H HN 0.358 nan 8.280 nan 0.000 0.465 81 P HA 0.166 nan 4.420 nan 0.000 0.290 81 P C -0.364 176.908 177.300 -0.046 0.000 1.275 81 P CA -0.617 62.556 63.100 0.121 0.000 0.841 81 P CB 2.281 34.027 31.700 0.076 0.000 1.042 82 V N 2.638 122.510 119.914 -0.069 0.000 2.715 82 V HA 0.098 4.218 4.120 0.000 0.000 0.299 82 V C 0.914 176.973 176.094 -0.059 0.000 1.054 82 V CA 0.337 62.572 62.300 -0.110 0.000 1.077 82 V CB 0.256 32.017 31.823 -0.104 0.000 0.972 82 V HN 0.578 nan 8.190 nan 0.000 0.484 83 E N 2.828 123.000 120.200 -0.047 0.000 2.370 83 E HA 0.330 4.680 4.350 0.000 0.000 0.259 83 E C 0.636 177.245 176.600 0.015 0.000 0.947 83 E CA -0.671 55.723 56.400 -0.009 0.000 0.809 83 E CB 1.332 31.034 29.700 0.002 0.000 1.300 83 E HN 0.715 nan 8.360 nan 0.000 0.419 84 E N 0.883 121.097 120.200 0.024 0.000 2.072 84 E HA -0.203 4.147 4.350 0.000 0.000 0.190 84 E C 1.406 178.036 176.600 0.050 0.000 0.982 84 E CA 1.213 57.632 56.400 0.031 0.000 0.803 84 E CB -0.242 29.473 29.700 0.025 0.000 0.755 84 E HN 0.626 nan 8.360 nan 0.000 0.453 85 E N 1.483 121.719 120.200 0.060 0.000 2.515 85 E HA -0.142 4.208 4.350 0.000 0.000 0.201 85 E C 0.636 177.312 176.600 0.126 0.000 1.071 85 E CA 0.805 57.253 56.400 0.081 0.000 0.880 85 E CB -0.075 29.675 29.700 0.082 0.000 0.828 85 E HN 0.079 nan 8.360 nan 0.000 0.540 86 D N 1.304 121.788 120.400 0.139 0.000 2.340 86 D HA 0.094 4.734 4.640 0.000 0.000 0.220 86 D C 0.106 176.542 176.300 0.226 0.000 1.039 86 D CA 0.387 54.527 54.000 0.234 0.000 0.866 86 D CB 0.279 41.170 40.800 0.151 0.000 0.913 86 D HN 0.309 nan 8.370 nan 0.000 0.523 87 A N 0.741 123.638 122.820 0.128 0.000 2.444 87 A HA 0.541 4.861 4.320 0.000 0.000 0.273 87 A C 0.447 178.064 177.584 0.055 0.000 1.136 87 A CA 0.329 52.423 52.037 0.095 0.000 0.799 87 A CB 0.081 19.114 19.000 0.055 0.000 1.081 87 A HN 0.203 nan 8.150 nan 0.000 0.509 88 A N 2.242 125.072 122.820 0.018 0.000 2.428 88 A HA 0.738 5.058 4.320 0.000 0.000 0.304 88 A C -0.332 177.104 177.584 -0.247 0.000 1.085 88 A CA -0.309 51.642 52.037 -0.143 0.000 0.605 88 A CB 0.122 18.964 19.000 -0.262 0.000 1.393 88 A HN 0.921 nan 8.150 nan 0.000 0.541 89 T N 0.599 114.942 114.554 -0.351 0.000 2.855 89 T HA 0.682 5.032 4.350 0.000 0.000 0.281 89 T C -1.525 172.878 174.700 -0.496 0.000 1.007 89 T CA 0.160 62.072 62.100 -0.314 0.000 1.009 89 T CB 0.651 69.394 68.868 -0.208 0.000 0.983 89 T HN 0.388 nan 8.240 nan 0.000 0.455 90 Y N 1.132 121.374 120.300 -0.096 0.000 2.409 90 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 90 Y C -0.743 175.190 175.900 0.054 0.000 0.973 90 Y CA -1.049 57.109 58.100 0.096 0.000 1.064 90 Y CB 1.463 40.020 38.460 0.162 0.000 1.207 90 Y HN 0.585 nan 8.280 nan 0.000 0.452 91 Y N 1.266 121.855 120.300 0.481 0.000 2.462 91 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 91 Y C 0.001 176.080 175.900 0.299 0.000 0.976 91 Y CA -1.403 56.923 58.100 0.376 0.000 1.044 91 Y CB 1.475 40.128 38.460 0.321 0.000 1.230 91 Y HN 0.757 nan 8.280 nan 0.000 0.455 92 C N 1.084 120.427 119.300 0.071 0.000 2.349 92 C HA 0.865 5.325 4.460 0.000 0.000 0.361 92 C C -0.571 174.301 174.990 -0.197 0.000 1.189 92 C CA -0.687 57.992 59.018 -0.564 0.000 2.155 92 C CB 1.233 28.263 27.740 -1.184 0.000 2.336 92 C HN 0.921 nan 8.230 nan 0.000 0.540 93 Q N 0.588 120.184 119.800 -0.339 0.000 2.320 93 Q HA 0.385 4.725 4.340 0.000 0.000 0.272 93 Q C -1.582 174.223 176.000 -0.326 0.000 1.023 93 Q CA -0.225 55.363 55.803 -0.358 0.000 0.855 93 Q CB 1.897 30.340 28.738 -0.491 0.000 1.367 93 Q HN 0.887 nan 8.270 nan 0.000 0.406 94 Q N 0.928 120.554 119.800 -0.290 0.000 2.248 94 Q HA 0.524 4.864 4.340 0.000 0.000 0.263 94 Q C -0.690 175.169 176.000 -0.235 0.000 1.007 94 Q CA -0.624 55.025 55.803 -0.258 0.000 0.877 94 Q CB 2.213 30.798 28.738 -0.255 0.000 1.315 94 Q HN 0.693 nan 8.270 nan 0.000 0.454 95 S N 0.661 116.209 115.700 -0.252 0.000 3.025 95 S HA 0.093 4.563 4.470 0.000 0.000 0.251 95 S C 0.636 174.832 174.600 -0.673 0.000 0.954 95 S CA -0.368 57.588 58.200 -0.407 0.000 1.092 95 S CB 0.026 63.286 63.200 0.100 0.000 1.079 95 S HN 0.576 nan 8.310 nan 0.000 0.543 96 N N 0.490 118.805 118.700 -0.641 0.000 2.305 96 N HA 0.042 4.782 4.740 0.000 0.000 0.179 96 N C -0.535 174.473 175.510 -0.837 0.000 1.019 96 N CA 1.111 53.688 53.050 -0.789 0.000 0.869 96 N CB 0.279 38.395 38.487 -0.619 0.000 1.000 96 N HN 0.282 nan 8.380 nan 0.000 0.431 97 Y N 0.081 120.011 120.300 -0.615 0.000 2.698 97 Y HA 0.366 4.916 4.550 0.000 0.000 0.332 97 Y C -0.722 174.736 175.900 -0.738 0.000 1.119 97 Y CA -1.399 56.370 58.100 -0.552 0.000 1.109 97 Y CB 0.698 38.964 38.460 -0.324 0.000 1.308 97 Y HN -0.130 nan 8.280 nan 0.000 0.499 98 D N 1.530 121.739 120.400 -0.319 0.000 2.192 98 D HA 0.435 5.075 4.640 0.000 0.000 0.246 98 D C -2.631 173.605 176.300 -0.108 0.000 1.042 98 D CA -1.869 51.963 54.000 -0.280 0.000 0.847 98 D CB 1.316 42.060 40.800 -0.094 0.000 1.186 98 D HN 0.189 nan 8.370 nan 0.000 0.461 99 P HA 0.239 nan 4.420 nan 0.000 0.278 99 P C -0.255 177.070 177.300 0.042 0.000 1.258 99 P CA -0.732 62.424 63.100 0.092 0.000 0.811 99 P CB 0.864 32.630 31.700 0.110 0.000 1.063 100 W N 0.931 122.206 121.300 -0.043 0.000 2.218 100 W HA 0.250 4.910 4.660 0.000 0.000 0.326 100 W C 0.405 176.875 176.519 -0.082 0.000 1.276 100 W CA 0.290 57.577 57.345 -0.098 0.000 1.210 100 W CB 1.491 30.879 29.460 -0.120 0.000 1.143 100 W HN 0.360 nan 8.180 nan 0.000 0.563 101 T N 0.232 114.792 114.554 0.010 0.000 2.903 101 T HA 0.688 5.038 4.350 0.000 0.000 0.299 101 T C -1.079 173.579 174.700 -0.069 0.000 1.093 101 T CA -0.687 61.443 62.100 0.051 0.000 1.002 101 T CB 1.910 70.799 68.868 0.035 0.000 1.127 101 T HN 0.106 nan 8.240 nan 0.000 0.488 102 F N 0.010 119.971 119.950 0.019 0.000 2.556 102 F HA 0.761 5.288 4.527 0.000 0.000 0.327 102 F C 1.115 176.948 175.800 0.055 0.000 1.059 102 F CA -0.585 57.427 58.000 0.021 0.000 0.953 102 F CB 1.866 40.854 39.000 -0.020 0.000 1.227 102 F HN 1.032 nan 8.300 nan 0.000 0.478 103 G N -0.223 108.746 108.800 0.282 0.000 2.547 103 G HA2 0.408 4.368 3.960 0.000 0.000 0.291 103 G HA3 0.408 4.368 3.960 0.000 0.000 0.291 103 G C 0.915 175.990 174.900 0.292 0.000 1.211 103 G CA -0.271 44.959 45.100 0.216 0.000 0.950 103 G HN 0.910 nan 8.290 nan 0.000 0.504 104 G N -1.268 107.658 108.800 0.211 0.000 2.471 104 G HA2 0.429 4.389 3.960 0.000 0.000 0.219 104 G HA3 0.429 4.389 3.960 0.000 0.000 0.219 104 G C 1.008 176.018 174.900 0.182 0.000 1.125 104 G CA 1.074 46.292 45.100 0.197 0.000 0.775 104 G HN 2.027 nan 8.290 nan 0.000 0.548 105 G N -2.332 106.520 108.800 0.087 0.000 2.650 105 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 105 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 105 G C -0.672 174.153 174.900 -0.124 0.000 1.205 105 G CA -0.370 44.556 45.100 -0.290 0.000 0.781 105 G HN 0.679 nan 8.290 nan 0.000 0.648 106 T N 1.157 115.643 114.554 -0.114 0.000 2.881 106 T HA 0.543 4.893 4.350 0.000 0.000 0.291 106 T C 0.026 174.735 174.700 0.016 0.000 0.990 106 T CA -0.635 61.468 62.100 0.005 0.000 0.976 106 T CB 1.797 70.708 68.868 0.071 0.000 0.970 106 T HN 0.753 nan 8.240 nan 0.000 0.438 107 K N 3.152 123.557 120.400 0.008 0.000 2.258 107 K HA 0.559 4.879 4.320 0.000 0.000 0.284 107 K C -0.765 175.875 176.600 0.066 0.000 1.051 107 K CA -0.756 55.542 56.287 0.018 0.000 0.923 107 K CB 0.457 32.958 32.500 0.002 0.000 1.046 107 K HN 0.397 nan 8.250 nan 0.000 0.474 108 L N 3.465 124.758 121.223 0.116 0.000 2.295 108 L HA 0.433 4.773 4.340 0.000 0.000 0.285 108 L C -0.884 176.033 176.870 0.079 0.000 1.035 108 L CA 0.101 55.013 54.840 0.120 0.000 0.806 108 L CB 1.447 43.647 42.059 0.235 0.000 1.214 108 L HN 0.790 nan 8.230 nan 0.000 0.426 109 E N 4.784 125.012 120.200 0.047 0.000 2.238 109 E HA 0.411 4.761 4.350 0.000 0.000 0.267 109 E C -1.372 175.241 176.600 0.022 0.000 0.887 109 E CA -0.885 55.535 56.400 0.033 0.000 0.769 109 E CB 1.547 31.261 29.700 0.023 0.000 1.187 109 E HN 0.553 nan 8.360 nan 0.000 0.416 110 I N 3.275 123.858 120.570 0.021 0.000 2.353 110 I HA 0.274 4.444 4.170 0.000 0.000 0.293 110 I C 0.171 176.292 176.117 0.006 0.000 0.992 110 I CA -0.519 60.788 61.300 0.011 0.000 1.268 110 I CB 1.010 39.018 38.000 0.014 0.000 1.387 110 I HN 0.377 nan 8.210 nan 0.000 0.478 111 K N 7.035 127.434 120.400 -0.001 0.000 2.211 111 K HA 0.534 4.854 4.320 0.000 0.000 0.275 111 K C -0.070 176.529 176.600 -0.001 0.000 1.024 111 K CA -0.550 55.736 56.287 -0.001 0.000 0.887 111 K CB 1.844 34.340 32.500 -0.005 0.000 1.084 111 K HN 0.672 nan 8.250 nan 0.000 0.463 112 R N 0.662 121.163 120.500 0.001 0.000 3.121 112 R HA 0.714 5.054 4.340 0.000 0.000 0.242 112 R C -0.593 175.708 176.300 0.001 0.000 1.402 112 R CA -1.020 55.081 56.100 0.001 0.000 1.042 112 R CB 0.363 30.665 30.300 0.003 0.000 1.410 112 R HN 0.444 nan 8.270 nan 0.000 0.494 113 A N 0.000 122.821 122.820 0.002 0.000 2.254 113 A HA 0.000 4.320 4.320 0.000 0.000 0.244 113 A CA 0.000 52.038 52.037 0.002 0.000 0.836 113 A CB 0.000 19.001 19.000 0.002 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486