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 2bu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 c N 1.308 119.888 118.600 -0.034 0.000 2.452 2 c HA 0.471 5.060 4.570 0.030 0.000 0.379 2 c C 1.266 175.316 174.090 -0.068 0.000 1.275 2 c CA -0.334 55.979 56.329 -0.027 0.000 2.056 2 c CB 0.349 42.846 42.510 -0.021 0.000 2.506 2 c HN 0.878 nan 8.230 nan 0.000 0.560 3 D N -0.109 120.243 120.400 -0.079 0.000 2.194 3 D HA 0.016 4.674 4.640 0.030 0.000 0.204 3 D C -0.382 175.571 176.300 -0.578 0.000 0.964 3 D CA 1.593 55.412 54.000 -0.302 0.000 0.846 3 D CB 0.206 40.849 40.800 -0.262 0.000 0.962 3 D HN 0.682 nan 8.370 nan 0.000 0.490 4 Y N -0.506 119.830 120.300 0.061 0.000 2.386 4 Y HA 0.303 4.869 4.550 0.027 0.000 0.334 4 Y C -0.316 175.635 175.900 0.085 0.000 1.002 4 Y CA -0.771 57.375 58.100 0.076 0.000 1.068 4 Y CB 2.211 40.737 38.460 0.111 0.000 1.203 4 Y HN -0.427 nan 8.280 nan 0.000 0.443 5 T N 2.924 117.579 114.554 0.169 0.000 2.809 5 T HA 0.330 4.698 4.350 0.030 0.000 0.296 5 T C -0.861 173.902 174.700 0.105 0.000 1.015 5 T CA -0.435 61.717 62.100 0.086 0.000 0.954 5 T CB -0.053 68.831 68.868 0.027 0.000 0.950 5 T HN 0.663 nan 8.240 nan 0.000 0.450 6 c N 4.243 122.911 118.600 0.112 0.000 2.184 6 c HA 0.743 5.331 4.570 0.030 0.000 0.328 6 c C 1.704 175.834 174.090 0.067 0.000 1.081 6 c CA -0.213 56.188 56.329 0.121 0.000 1.533 6 c CB -1.216 41.423 42.510 0.216 0.000 1.905 6 c HN 1.271 nan 8.230 nan 0.000 0.439 7 G N 3.855 112.686 108.800 0.053 0.000 2.595 7 G HA2 -0.331 3.647 3.960 0.030 0.000 0.297 7 G HA3 -0.331 3.647 3.960 0.030 0.000 0.297 7 G C 1.086 175.991 174.900 0.009 0.000 1.181 7 G CA 0.832 45.953 45.100 0.035 0.000 0.963 7 G HN 1.218 nan 8.290 nan 0.000 0.541 8 S N 0.675 116.371 115.700 -0.006 0.000 2.539 8 S HA 0.317 4.805 4.470 0.030 0.000 0.221 8 S C 0.494 175.049 174.600 -0.076 0.000 0.987 8 S CA 0.532 58.713 58.200 -0.030 0.000 0.929 8 S CB 0.216 63.403 63.200 -0.021 0.000 0.832 8 S HN 0.606 nan 8.310 nan 0.000 0.492 9 N N 1.749 120.386 118.700 -0.104 0.000 2.472 9 N HA 0.306 5.064 4.740 0.030 0.000 0.277 9 N C -1.162 174.109 175.510 -0.398 0.000 1.081 9 N CA -0.293 52.595 53.050 -0.269 0.000 0.973 9 N CB 1.358 39.684 38.487 -0.269 0.000 1.105 9 N HN 0.329 nan 8.380 nan 0.000 0.470 10 c N 4.437 122.746 118.600 -0.486 0.000 2.298 10 c HA 0.595 5.183 4.570 0.030 0.000 0.323 10 c C -1.190 172.612 174.090 -0.480 0.000 1.284 10 c CA -0.527 55.591 56.329 -0.352 0.000 1.577 10 c CB -1.532 40.874 42.510 -0.173 0.000 2.249 10 c HN 0.584 nan 8.230 nan 0.000 0.497 11 Y N 3.485 123.831 120.300 0.076 0.000 2.462 11 Y HA 0.588 5.147 4.550 0.016 0.000 0.346 11 Y C 0.652 176.630 175.900 0.131 0.000 0.976 11 Y CA -0.498 57.662 58.100 0.100 0.000 1.044 11 Y CB 1.893 40.422 38.460 0.115 0.000 1.230 11 Y HN 0.746 nan 8.280 nan 0.000 0.455 12 S N -0.564 115.302 115.700 0.275 0.000 2.745 12 S HA 0.375 4.863 4.470 0.030 0.000 0.292 12 S C 0.758 175.495 174.600 0.229 0.000 1.133 12 S CA -0.427 57.882 58.200 0.182 0.000 0.998 12 S CB 1.510 64.773 63.200 0.105 0.000 1.087 12 S HN 0.573 nan 8.310 nan 0.000 0.551 13 S N 1.315 117.117 115.700 0.171 0.000 2.383 13 S HA -0.131 4.358 4.470 0.030 0.000 0.229 13 S C 2.228 176.892 174.600 0.106 0.000 1.030 13 S CA 1.611 59.919 58.200 0.180 0.000 1.002 13 S CB -0.805 62.460 63.200 0.108 0.000 0.829 13 S HN 0.910 nan 8.310 nan 0.000 0.467 14 S N 1.969 117.716 115.700 0.080 0.000 2.382 14 S HA -0.142 4.347 4.470 0.030 0.000 0.228 14 S C 1.336 175.967 174.600 0.052 0.000 1.027 14 S CA 1.154 59.385 58.200 0.051 0.000 0.991 14 S CB -0.496 62.730 63.200 0.044 0.000 0.823 14 S HN 0.359 nan 8.310 nan 0.000 0.469 15 D N 1.612 122.063 120.400 0.084 0.000 2.117 15 D HA -0.026 4.632 4.640 0.030 0.000 0.197 15 D C 2.175 178.472 176.300 -0.005 0.000 0.987 15 D CA 1.078 55.126 54.000 0.079 0.000 0.829 15 D CB -0.494 40.419 40.800 0.188 0.000 0.961 15 D HN 0.347 nan 8.370 nan 0.000 0.460 16 V N 1.507 121.405 119.914 -0.027 0.000 2.307 16 V HA -0.219 3.919 4.120 0.030 0.000 0.245 16 V C 2.654 178.697 176.094 -0.085 0.000 1.045 16 V CA 1.996 64.221 62.300 -0.126 0.000 1.024 16 V CB -0.705 30.997 31.823 -0.202 0.000 0.651 16 V HN 0.256 nan 8.190 nan 0.000 0.449 17 S N -0.803 114.869 115.700 -0.045 0.000 2.402 17 S HA -0.206 4.283 4.470 0.030 0.000 0.229 17 S C 1.912 176.476 174.600 -0.061 0.000 1.021 17 S CA 1.837 60.001 58.200 -0.060 0.000 0.974 17 S CB -0.706 62.470 63.200 -0.040 0.000 0.800 17 S HN 0.553 nan 8.310 nan 0.000 0.484 18 T N 2.470 117.008 114.554 -0.027 0.000 2.737 18 T HA 0.149 4.517 4.350 0.030 0.000 0.265 18 T C 2.224 176.926 174.700 0.005 0.000 1.038 18 T CA 1.338 63.432 62.100 -0.010 0.000 1.144 18 T CB -0.735 68.145 68.868 0.019 0.000 0.866 18 T HN 0.625 nan 8.240 nan 0.000 0.434 19 A N 1.095 123.936 122.820 0.034 0.000 1.898 19 A HA -0.131 4.207 4.320 0.030 0.000 0.216 19 A C 2.259 179.878 177.584 0.058 0.000 1.181 19 A CA 1.775 53.910 52.037 0.163 0.000 0.620 19 A CB -0.720 18.362 19.000 0.137 0.000 0.819 19 A HN 0.558 nan 8.150 nan 0.000 0.442 20 Q N -0.422 119.338 119.800 -0.067 0.000 2.084 20 Q HA -0.152 4.206 4.340 0.030 0.000 0.202 20 Q C 2.164 177.907 176.000 -0.429 0.000 0.978 20 Q CA 1.684 57.343 55.803 -0.241 0.000 0.844 20 Q CB -0.353 28.265 28.738 -0.200 0.000 0.898 20 Q HN 0.588 nan 8.270 nan 0.000 0.426 21 A N 0.621 123.277 122.820 -0.273 0.000 1.933 21 A HA -0.110 4.229 4.320 0.030 0.000 0.218 21 A C 2.229 179.644 177.584 -0.282 0.000 1.175 21 A CA 1.649 53.543 52.037 -0.238 0.000 0.628 21 A CB -0.821 18.095 19.000 -0.140 0.000 0.814 21 A HN 0.567 nan 8.150 nan 0.000 0.444 22 A N -0.562 122.067 122.820 -0.318 0.000 1.898 22 A HA 0.191 4.529 4.320 0.030 0.000 0.216 22 A C 2.393 179.488 177.584 -0.814 0.000 1.181 22 A CA 1.755 53.558 52.037 -0.390 0.000 0.620 22 A CB -1.282 17.620 19.000 -0.162 0.000 0.819 22 A HN 0.683 nan 8.150 nan 0.000 0.442 23 G N -1.947 106.069 108.800 -1.307 0.000 2.408 23 G HA2 -0.235 3.744 3.960 0.030 0.000 0.217 23 G HA3 -0.235 3.744 3.960 0.030 0.000 0.217 23 G C 1.546 176.042 174.900 -0.673 0.000 1.150 23 G CA 1.201 45.444 45.100 -1.428 0.000 0.776 23 G HN 0.527 nan 8.290 nan 0.000 0.542 24 Y N 1.582 121.318 120.300 -0.940 0.000 2.242 24 Y HA -0.061 4.506 4.550 0.028 0.000 0.291 24 Y C 2.717 178.437 175.900 -0.300 0.000 1.137 24 Y CA 1.891 59.592 58.100 -0.666 0.000 1.181 24 Y CB -0.102 37.933 38.460 -0.709 0.000 0.989 24 Y HN 0.189 nan 8.280 nan 0.000 0.527 25 K N 0.531 120.733 120.400 -0.331 0.000 2.032 25 K HA -0.162 4.176 4.320 0.030 0.000 0.209 25 K C 1.941 178.369 176.600 -0.287 0.000 1.048 25 K CA 2.053 58.171 56.287 -0.282 0.000 0.927 25 K CB -0.795 31.585 32.500 -0.199 0.000 0.712 25 K HN 0.452 nan 8.250 nan 0.000 0.441 26 L N -0.213 120.843 121.223 -0.278 0.000 2.083 26 L HA -0.189 4.169 4.340 0.030 0.000 0.209 26 L C 2.565 179.339 176.870 -0.160 0.000 1.083 26 L CA 1.730 56.459 54.840 -0.184 0.000 0.752 26 L CB -0.628 41.335 42.059 -0.160 0.000 0.899 26 L HN 0.431 nan 8.230 nan 0.000 0.433 27 H N 0.248 119.147 119.070 -0.285 0.000 2.353 27 H HA -0.173 4.400 4.556 0.029 0.000 0.300 27 H C 2.135 177.246 175.328 -0.361 0.000 1.090 27 H CA 1.906 57.770 56.048 -0.306 0.000 1.327 27 H CB 0.100 29.665 29.762 -0.327 0.000 1.383 27 H HN 0.279 nan 8.280 nan 0.000 0.508 28 E N -0.363 119.473 120.200 -0.607 0.000 2.085 28 E HA -0.155 4.213 4.350 0.030 0.000 0.194 28 E C 1.179 177.561 176.600 -0.363 0.000 0.994 28 E CA 1.308 57.373 56.400 -0.557 0.000 0.801 28 E CB 0.043 29.448 29.700 -0.493 0.000 0.743 28 E HN 0.627 nan 8.360 nan 0.000 0.453 29 D N -0.875 119.361 120.400 -0.274 0.000 2.349 29 D HA 0.034 4.693 4.640 0.030 0.000 0.224 29 D C 0.778 176.986 176.300 -0.154 0.000 1.029 29 D CA 0.761 54.653 54.000 -0.180 0.000 0.879 29 D CB 0.415 41.136 40.800 -0.132 0.000 0.906 29 D HN 0.277 nan 8.370 nan 0.000 0.528 30 G N 1.479 110.162 108.800 -0.194 0.000 2.272 30 G HA2 -0.290 3.688 3.960 0.030 0.000 0.280 30 G HA3 -0.290 3.688 3.960 0.030 0.000 0.280 30 G C -0.148 174.718 174.900 -0.057 0.000 1.067 30 G CA 0.096 45.117 45.100 -0.133 0.000 0.902 30 G HN 0.350 nan 8.290 nan 0.000 0.500 31 E N -0.497 119.680 120.200 -0.038 0.000 2.277 31 E HA 0.727 5.095 4.350 0.030 0.000 0.266 31 E C 0.249 176.895 176.600 0.076 0.000 0.901 31 E CA -0.331 56.077 56.400 0.014 0.000 0.782 31 E CB 1.929 31.629 29.700 0.001 0.000 1.228 31 E HN 0.416 nan 8.360 nan 0.000 0.424 32 T N -2.130 112.495 114.554 0.118 0.000 2.916 32 T HA 0.738 5.107 4.350 0.030 0.000 0.292 32 T C -0.490 174.349 174.700 0.232 0.000 1.064 32 T CA -0.850 61.375 62.100 0.207 0.000 1.011 32 T CB 1.370 70.348 68.868 0.184 0.000 1.152 32 T HN 0.332 nan 8.240 nan 0.000 0.510 33 V N -2.095 118.031 119.914 0.354 0.000 2.841 33 V HA 0.968 5.106 4.120 0.030 0.000 0.310 33 V C 0.365 176.688 176.094 0.382 0.000 1.090 33 V CA 0.056 62.543 62.300 0.312 0.000 0.930 33 V CB 0.647 32.663 31.823 0.323 0.000 1.014 33 V HN 2.166 nan 8.190 nan 0.000 0.425 34 G N 2.800 111.744 108.800 0.240 0.000 2.756 34 G HA2 -0.072 3.906 3.960 0.030 0.000 0.678 34 G HA3 -0.072 3.906 3.960 0.030 0.000 0.678 34 G C 0.344 175.365 174.900 0.202 0.000 1.349 34 G CA -0.019 45.253 45.100 0.287 0.000 0.847 34 G HN 1.517 nan 8.290 nan 0.000 0.548 35 S N -0.279 115.528 115.700 0.178 0.000 2.461 35 S HA -0.009 4.479 4.470 0.030 0.000 0.228 35 S C 1.720 176.348 174.600 0.048 0.000 1.005 35 S CA 1.294 59.553 58.200 0.100 0.000 0.942 35 S CB -0.164 63.090 63.200 0.089 0.000 0.776 35 S HN 0.586 nan 8.310 nan 0.000 0.514 36 N N 0.993 119.706 118.700 0.021 0.000 2.322 36 N HA 0.156 4.915 4.740 0.030 0.000 0.194 36 N C -0.682 174.648 175.510 -0.300 0.000 1.126 36 N CA -0.119 52.821 53.050 -0.184 0.000 0.845 36 N CB 0.272 38.585 38.487 -0.290 0.000 0.976 36 N HN -0.021 nan 8.380 nan 0.000 0.475 37 S N 0.950 116.601 115.700 -0.081 0.000 3.477 37 S HA -0.207 4.281 4.470 0.030 0.000 0.426 37 S C -0.909 173.755 174.600 0.106 0.000 0.874 37 S CA 0.400 58.627 58.200 0.045 0.000 1.341 37 S CB -1.339 61.884 63.200 0.038 0.000 0.917 37 S HN 0.351 nan 8.310 nan 0.000 0.607 38 Y N 1.887 122.425 120.300 0.396 0.000 2.334 38 Y HA 0.508 5.079 4.550 0.036 0.000 0.328 38 Y C -1.565 174.700 175.900 0.609 0.000 1.130 38 Y CA -2.158 56.218 58.100 0.460 0.000 1.163 38 Y CB 0.802 39.439 38.460 0.296 0.000 1.207 38 Y HN 0.174 nan 8.280 nan 0.000 0.471 39 P HA 0.196 nan 4.420 nan 0.000 0.281 39 P C -1.254 176.292 177.300 0.411 0.000 1.249 39 P CA -0.113 63.359 63.100 0.621 0.000 0.810 39 P CB 1.493 33.513 31.700 0.533 0.000 1.008 40 H N -1.092 118.192 119.070 0.357 0.000 2.949 40 H HA 0.533 5.107 4.556 0.031 0.000 0.356 40 H C -0.431 175.080 175.328 0.305 0.000 1.212 40 H CA -1.340 54.870 56.048 0.269 0.000 1.136 40 H CB 0.845 30.680 29.762 0.122 0.000 1.869 40 H HN 0.191 nan 8.280 nan 0.000 0.556 41 K N 0.776 121.469 120.400 0.489 0.000 2.448 41 K HA 0.029 4.368 4.320 0.030 0.000 0.278 41 K C -1.287 175.445 176.600 0.220 0.000 1.009 41 K CA -0.178 56.229 56.287 0.200 0.000 0.995 41 K CB 0.156 32.706 32.500 0.083 0.000 0.917 41 K HN 0.665 nan 8.250 nan 0.000 0.481 42 Y N 5.168 125.413 120.300 -0.091 0.000 2.369 42 Y HA 0.214 4.784 4.550 0.033 0.000 0.337 42 Y C 0.332 176.177 175.900 -0.091 0.000 0.961 42 Y CA -0.680 57.377 58.100 -0.072 0.000 1.186 42 Y CB 0.686 39.063 38.460 -0.137 0.000 1.139 42 Y HN 0.681 nan 8.280 nan 0.000 0.494 43 N N 3.824 122.108 118.700 -0.693 0.000 2.512 43 N HA -0.157 4.602 4.740 0.030 0.000 0.183 43 N C 0.092 175.163 175.510 -0.732 0.000 1.073 43 N CA 0.859 53.483 53.050 -0.709 0.000 0.911 43 N CB -0.231 37.672 38.487 -0.973 0.000 0.964 43 N HN 0.752 nan 8.380 nan 0.000 0.447 44 N N 0.003 117.988 118.700 -1.191 0.000 2.727 44 N HA -0.220 4.539 4.740 0.030 0.000 0.251 44 N C -0.049 175.260 175.510 -0.335 0.000 1.040 44 N CA 0.146 52.798 53.050 -0.664 0.000 0.712 44 N CB -1.469 36.965 38.487 -0.088 0.000 0.912 44 N HN 0.199 nan 8.380 nan 0.000 0.545 45 Y N 0.237 120.368 120.300 -0.281 0.000 2.274 45 Y HA -0.107 4.462 4.550 0.031 0.000 0.290 45 Y C 2.103 177.895 175.900 -0.181 0.000 1.145 45 Y CA 1.557 59.562 58.100 -0.159 0.000 1.203 45 Y CB -0.094 38.316 38.460 -0.082 0.000 0.984 45 Y HN 0.432 nan 8.280 nan 0.000 0.533 46 E N -0.715 119.417 120.200 -0.113 0.000 2.347 46 E HA 0.015 4.383 4.350 0.030 0.000 0.196 46 E C 1.654 177.973 176.600 -0.467 0.000 1.008 46 E CA 0.910 57.104 56.400 -0.343 0.000 0.852 46 E CB -0.567 28.756 29.700 -0.628 0.000 0.783 46 E HN 0.397 nan 8.360 nan 0.000 0.505 47 G N 1.727 110.288 108.800 -0.398 0.000 2.256 47 G HA2 -0.257 3.721 3.960 0.030 0.000 0.272 47 G HA3 -0.257 3.721 3.960 0.030 0.000 0.272 47 G C -0.304 174.389 174.900 -0.344 0.000 1.076 47 G CA -0.072 44.853 45.100 -0.291 0.000 0.882 47 G HN 0.114 nan 8.290 nan 0.000 0.497 48 F N 0.229 119.964 119.950 -0.359 0.000 2.506 48 F HA 0.297 4.843 4.527 0.032 0.000 0.351 48 F C 1.094 176.516 175.800 -0.629 0.000 1.136 48 F CA -0.769 56.879 58.000 -0.586 0.000 1.298 48 F CB 0.601 38.955 39.000 -1.076 0.000 1.145 48 F HN 0.016 nan 8.300 nan 0.000 0.593 49 D N 3.066 123.354 120.400 -0.186 0.000 2.741 49 D HA 0.100 4.758 4.640 0.030 0.000 0.233 49 D C -0.325 175.959 176.300 -0.027 0.000 1.160 49 D CA -0.046 53.898 54.000 -0.093 0.000 1.003 49 D CB -0.595 40.200 40.800 -0.009 0.000 1.064 49 D HN 0.035 nan 8.370 nan 0.000 0.503 50 F N 0.882 120.865 119.950 0.056 0.000 2.563 50 F HA -0.034 4.512 4.527 0.032 0.000 0.363 50 F C 2.237 178.076 175.800 0.064 0.000 1.123 50 F CA -0.599 57.403 58.000 0.004 0.000 1.307 50 F CB 0.500 39.426 39.000 -0.123 0.000 1.115 50 F HN 0.043 nan 8.300 nan 0.000 0.592 51 S N 0.590 116.443 115.700 0.254 0.000 2.489 51 S HA 0.094 4.582 4.470 0.030 0.000 0.228 51 S C 0.411 175.105 174.600 0.157 0.000 0.995 51 S CA 0.382 58.679 58.200 0.161 0.000 0.934 51 S CB -0.795 62.470 63.200 0.108 0.000 0.771 51 S HN 0.439 nan 8.310 nan 0.000 0.522 52 V N 0.638 120.671 119.914 0.197 0.000 2.966 52 V HA 0.811 4.949 4.120 0.030 0.000 0.317 52 V C 0.139 176.385 176.094 0.254 0.000 1.070 52 V CA -0.716 61.689 62.300 0.175 0.000 1.008 52 V CB 1.365 33.265 31.823 0.128 0.000 1.070 52 V HN 0.407 nan 8.190 nan 0.000 0.457 53 S N 2.066 117.844 115.700 0.130 0.000 2.632 53 S HA 0.557 5.045 4.470 0.030 0.000 0.271 53 S C 0.384 174.852 174.600 -0.220 0.000 1.260 53 S CA 0.028 58.247 58.200 0.032 0.000 1.010 53 S CB 1.015 64.214 63.200 -0.001 0.000 0.965 53 S HN 1.792 nan 8.310 nan 0.000 0.534 54 S N 1.245 116.649 115.700 -0.493 0.000 2.634 54 S HA 0.480 4.968 4.470 0.030 0.000 0.261 54 S C -2.262 172.086 174.600 -0.420 0.000 1.271 54 S CA -1.026 56.632 58.200 -0.904 0.000 0.985 54 S CB -0.786 61.963 63.200 -0.752 0.000 0.968 54 S HN 0.802 nan 8.310 nan 0.000 0.568 55 P HA 0.277 nan 4.420 nan 0.000 0.274 55 P C -1.397 175.433 177.300 -0.784 0.000 1.231 55 P CA -0.239 62.511 63.100 -0.584 0.000 0.790 55 P CB 0.137 31.589 31.700 -0.413 0.000 0.951 56 Y N 0.323 120.315 120.300 -0.513 0.000 2.420 56 Y HA 0.486 5.054 4.550 0.030 0.000 0.334 56 Y C 0.067 175.454 175.900 -0.854 0.000 1.094 56 Y CA -0.268 57.525 58.100 -0.510 0.000 1.126 56 Y CB 1.357 39.733 38.460 -0.140 0.000 1.217 56 Y HN 0.278 nan 8.280 nan 0.000 0.462 57 Y N -0.103 119.986 120.300 -0.352 0.000 2.477 57 Y HA 0.410 4.978 4.550 0.030 0.000 0.347 57 Y C -0.445 175.041 175.900 -0.690 0.000 0.981 57 Y CA -1.547 56.218 58.100 -0.559 0.000 1.033 57 Y CB 1.949 39.860 38.460 -0.915 0.000 1.245 57 Y HN 0.555 nan 8.280 nan 0.000 0.455 58 E N 2.602 122.657 120.200 -0.242 0.000 2.207 58 E HA 0.423 4.791 4.350 0.030 0.000 0.270 58 E C -1.518 175.125 176.600 0.072 0.000 0.927 58 E CA -0.897 55.370 56.400 -0.223 0.000 0.799 58 E CB 2.873 32.402 29.700 -0.284 0.000 1.172 58 E HN 0.705 nan 8.360 nan 0.000 0.404 59 W N 4.069 125.283 121.300 -0.143 0.000 3.097 59 W HA 0.304 4.976 4.660 0.019 0.000 0.335 59 W C -3.016 173.312 176.519 -0.318 0.000 1.114 59 W CA -2.478 54.803 57.345 -0.107 0.000 1.231 59 W CB 2.175 31.742 29.460 0.178 0.000 1.388 59 W HN 0.457 nan 8.180 nan 0.000 0.485 60 P HA 0.183 nan 4.420 nan 0.000 0.271 60 P C -0.824 176.032 177.300 -0.740 0.000 1.216 60 P CA 0.154 62.665 63.100 -0.983 0.000 0.776 60 P CB 2.149 33.040 31.700 -1.347 0.000 0.881 61 I N 3.318 123.615 120.570 -0.455 0.000 2.406 61 I HA 0.318 4.506 4.170 0.030 0.000 0.290 61 I C -0.807 175.177 176.117 -0.222 0.000 0.999 61 I CA -1.380 59.709 61.300 -0.352 0.000 1.124 61 I CB 0.941 38.622 38.000 -0.532 0.000 1.289 61 I HN 0.151 nan 8.210 nan 0.000 0.441 62 L N 6.548 127.731 121.223 -0.065 0.000 2.309 62 L HA 0.376 4.734 4.340 0.030 0.000 0.282 62 L C 1.405 178.428 176.870 0.254 0.000 1.036 62 L CA -0.482 54.405 54.840 0.078 0.000 0.806 62 L CB 1.860 43.955 42.059 0.061 0.000 1.220 62 L HN 0.740 nan 8.230 nan 0.000 0.429 63 S N -0.759 115.091 115.700 0.250 0.000 2.474 63 S HA -0.151 4.337 4.470 0.030 0.000 0.235 63 S C 1.768 176.425 174.600 0.095 0.000 0.997 63 S CA 0.817 59.116 58.200 0.164 0.000 0.949 63 S CB -0.290 62.922 63.200 0.019 0.000 0.766 63 S HN 0.808 nan 8.310 nan 0.000 0.517 64 S N 0.934 116.689 115.700 0.091 0.000 2.447 64 S HA 0.296 4.784 4.470 0.030 0.000 0.233 64 S C 1.837 176.479 174.600 0.072 0.000 1.006 64 S CA 0.837 59.075 58.200 0.063 0.000 0.957 64 S CB -0.932 62.301 63.200 0.055 0.000 0.773 64 S HN 1.459 nan 8.310 nan 0.000 0.507 65 G N 0.688 109.551 108.800 0.104 0.000 2.194 65 G HA2 -0.184 3.794 3.960 0.030 0.000 0.236 65 G HA3 -0.184 3.794 3.960 0.030 0.000 0.236 65 G C -0.331 174.620 174.900 0.084 0.000 0.987 65 G CA 0.126 45.286 45.100 0.100 0.000 0.635 65 G HN 0.556 nan 8.290 nan 0.000 0.520 66 D N 0.180 120.626 120.400 0.077 0.000 2.329 66 D HA 0.488 5.147 4.640 0.030 0.000 0.246 66 D C 0.647 177.003 176.300 0.094 0.000 1.111 66 D CA -0.211 53.833 54.000 0.072 0.000 0.941 66 D CB 1.930 42.764 40.800 0.056 0.000 1.169 66 D HN 0.092 nan 8.370 nan 0.000 0.441 67 V N 2.055 122.036 119.914 0.112 0.000 2.498 67 V HA -0.037 4.101 4.120 0.030 0.000 0.279 67 V C 0.038 176.245 176.094 0.188 0.000 1.048 67 V CA -0.583 61.832 62.300 0.191 0.000 0.967 67 V CB 0.506 32.456 31.823 0.212 0.000 0.988 67 V HN 0.392 nan 8.190 nan 0.000 0.473 68 Y N 4.554 124.869 120.300 0.024 0.000 2.717 68 Y HA 0.085 4.650 4.550 0.024 0.000 0.330 68 Y C 1.316 177.242 175.900 0.044 0.000 1.217 68 Y CA 0.765 58.776 58.100 -0.148 0.000 1.506 68 Y CB 0.911 38.969 38.460 -0.671 0.000 1.268 68 Y HN 0.733 nan 8.280 nan 0.000 0.561 69 S N 2.009 117.341 115.700 -0.612 0.000 2.847 69 S HA 0.446 4.934 4.470 0.030 0.000 0.254 69 S C 0.885 175.157 174.600 -0.546 0.000 1.039 69 S CA 0.069 58.034 58.200 -0.392 0.000 1.113 69 S CB 0.430 63.546 63.200 -0.140 0.000 1.092 69 S HN 1.363 nan 8.310 nan 0.000 0.620 70 G N 0.310 108.432 108.800 -1.130 0.000 3.033 70 G HA2 0.109 4.087 3.960 0.030 0.000 0.208 70 G HA3 0.109 4.087 3.960 0.030 0.000 0.208 70 G C 0.672 175.456 174.900 -0.192 0.000 1.006 70 G CA 0.097 44.883 45.100 -0.524 0.000 0.808 70 G HN 0.817 nan 8.290 nan 0.000 0.499 71 G N 0.694 109.401 108.800 -0.154 0.000 2.711 71 G HA2 0.399 4.378 3.960 0.030 0.000 0.186 71 G HA3 0.399 4.378 3.960 0.030 0.000 0.186 71 G C 0.646 175.699 174.900 0.256 0.000 1.635 71 G CA 0.946 46.087 45.100 0.069 0.000 1.065 71 G HN 1.141 nan 8.290 nan 0.000 0.545 72 S N 1.019 116.835 115.700 0.193 0.000 2.531 72 S HA 0.303 4.791 4.470 0.030 0.000 0.279 72 S C -0.778 173.931 174.600 0.181 0.000 1.305 72 S CA -0.892 57.409 58.200 0.169 0.000 1.058 72 S CB 1.286 64.542 63.200 0.094 0.000 0.899 72 S HN 0.357 nan 8.310 nan 0.000 0.493 73 P HA 0.214 nan 4.420 nan 0.000 0.245 73 P C 0.934 178.106 177.300 -0.213 0.000 1.206 73 P CA 0.686 63.575 63.100 -0.352 0.000 0.781 73 P CB -0.577 30.790 31.700 -0.555 0.000 0.994 74 G N 0.647 109.418 108.800 -0.047 0.000 2.645 74 G HA2 -0.133 3.845 3.960 0.030 0.000 0.239 74 G HA3 -0.133 3.845 3.960 0.030 0.000 0.239 74 G C 0.716 175.637 174.900 0.035 0.000 1.331 74 G CA -0.058 45.041 45.100 -0.003 0.000 0.890 74 G HN 0.371 nan 8.290 nan 0.000 0.572 75 A N -0.894 121.970 122.820 0.073 0.000 2.288 75 A HA 0.474 4.812 4.320 0.030 0.000 0.216 75 A C 0.591 178.243 177.584 0.113 0.000 1.199 75 A CA 1.320 53.454 52.037 0.163 0.000 0.891 75 A CB 0.189 19.285 19.000 0.159 0.000 0.923 75 A HN 0.630 nan 8.150 nan 0.000 0.500 76 D N 0.804 121.223 120.400 0.033 0.000 2.193 76 D HA 0.560 5.218 4.640 0.030 0.000 0.249 76 D C -0.119 176.075 176.300 -0.177 0.000 1.034 76 D CA -0.021 53.962 54.000 -0.029 0.000 0.902 76 D CB 1.032 41.850 40.800 0.030 0.000 1.182 76 D HN 0.078 nan 8.370 nan 0.000 0.436 77 R N 0.190 120.548 120.500 -0.237 0.000 2.740 77 R HA 0.488 4.847 4.340 0.030 0.000 0.273 77 R C -0.866 175.216 176.300 -0.364 0.000 0.998 77 R CA -0.980 54.920 56.100 -0.333 0.000 0.900 77 R CB 1.725 31.799 30.300 -0.377 0.000 1.223 77 R HN 0.334 nan 8.270 nan 0.000 0.466 78 V N -1.029 118.719 119.914 -0.276 0.000 2.483 78 V HA 0.664 4.802 4.120 0.030 0.000 0.295 78 V C -0.037 175.927 176.094 -0.217 0.000 1.035 78 V CA -0.800 61.354 62.300 -0.244 0.000 0.896 78 V CB 1.840 33.601 31.823 -0.103 0.000 0.986 78 V HN 0.363 nan 8.190 nan 0.000 0.447 79 V N 6.660 126.352 119.914 -0.369 0.000 2.384 79 V HA 0.650 4.789 4.120 0.030 0.000 0.287 79 V C -0.212 175.705 176.094 -0.295 0.000 1.020 79 V CA -0.246 61.762 62.300 -0.486 0.000 0.850 79 V CB 0.759 32.071 31.823 -0.852 0.000 0.987 79 V HN 0.958 nan 8.190 nan 0.000 0.436 80 F N 3.220 123.080 119.950 -0.150 0.000 2.611 80 F HA 0.870 5.416 4.527 0.031 0.000 0.324 80 F C -0.202 175.648 175.800 0.082 0.000 1.061 80 F CA -1.132 56.825 58.000 -0.072 0.000 0.954 80 F CB 1.322 40.285 39.000 -0.061 0.000 1.301 80 F HN 0.476 nan 8.300 nan 0.000 0.482 81 N N -0.171 118.696 118.700 0.279 0.000 2.725 81 N HA 0.250 5.008 4.740 0.030 0.000 0.312 81 N C 0.473 176.216 175.510 0.389 0.000 1.295 81 N CA -0.430 52.755 53.050 0.224 0.000 0.914 81 N CB 0.245 38.794 38.487 0.104 0.000 1.177 81 N HN 0.753 nan 8.380 nan 0.000 0.601 82 E N -0.636 119.755 120.200 0.319 0.000 2.153 82 E HA -0.078 4.290 4.350 0.030 0.000 0.194 82 E C 0.208 177.015 176.600 0.345 0.000 0.988 82 E CA 1.381 58.026 56.400 0.409 0.000 0.811 82 E CB -0.476 29.400 29.700 0.295 0.000 0.746 82 E HN 0.701 nan 8.360 nan 0.000 0.466 83 N N 0.275 119.070 118.700 0.158 0.000 2.313 83 N HA 0.075 4.833 4.740 0.030 0.000 0.207 83 N C -0.528 174.876 175.510 -0.177 0.000 1.141 83 N CA 0.187 53.257 53.050 0.033 0.000 0.830 83 N CB -0.083 38.418 38.487 0.022 0.000 1.008 83 N HN 0.187 nan 8.380 nan 0.000 0.481 84 N N 1.113 119.617 118.700 -0.327 0.000 2.740 84 N HA -0.225 4.533 4.740 0.030 0.000 0.248 84 N C -1.207 174.138 175.510 -0.276 0.000 1.062 84 N CA 0.190 52.852 53.050 -0.647 0.000 0.704 84 N CB -0.457 37.221 38.487 -1.348 0.000 0.968 84 N HN 0.457 nan 8.380 nan 0.000 0.547 85 Q N 0.811 120.560 119.800 -0.086 0.000 2.256 85 Q HA 0.385 4.743 4.340 0.030 0.000 0.257 85 Q C -0.240 175.751 176.000 -0.014 0.000 0.936 85 Q CA -0.812 54.962 55.803 -0.048 0.000 0.903 85 Q CB 2.012 30.744 28.738 -0.010 0.000 1.263 85 Q HN 0.265 nan 8.270 nan 0.000 0.440 86 L N 1.909 123.102 121.223 -0.049 0.000 2.410 86 L HA 0.186 4.544 4.340 0.030 0.000 0.273 86 L C 0.382 177.169 176.870 -0.138 0.000 1.144 86 L CA 0.720 55.511 54.840 -0.083 0.000 0.863 86 L CB 0.703 42.705 42.059 -0.095 0.000 1.140 86 L HN 0.860 nan 8.230 nan 0.000 0.463 87 A N 3.666 126.305 122.820 -0.301 0.000 1.924 87 A HA 0.672 5.010 4.320 0.030 0.000 0.211 87 A C 0.905 178.116 177.584 -0.622 0.000 1.198 87 A CA 0.817 52.509 52.037 -0.575 0.000 0.657 87 A CB -0.405 17.898 19.000 -1.162 0.000 0.852 87 A HN 1.029 nan 8.150 nan 0.000 0.454 88 G N -2.444 105.998 108.800 -0.597 0.000 2.316 88 G HA2 0.444 4.423 3.960 0.030 0.000 0.296 88 G HA3 0.444 4.423 3.960 0.030 0.000 0.296 88 G C -1.774 172.852 174.900 -0.456 0.000 1.399 88 G CA -0.062 44.804 45.100 -0.390 0.000 0.833 88 G HN 0.554 nan 8.290 nan 0.000 0.565 89 V N 1.228 120.900 119.914 -0.403 0.000 2.448 89 V HA 0.722 4.860 4.120 0.030 0.000 0.295 89 V C 0.480 176.377 176.094 -0.327 0.000 1.025 89 V CA -0.527 61.511 62.300 -0.436 0.000 0.859 89 V CB 0.861 32.334 31.823 -0.583 0.000 0.988 89 V HN 0.904 nan 8.190 nan 0.000 0.431 90 I N 1.407 121.762 120.570 -0.358 0.000 3.108 90 I HA 0.970 5.159 4.170 0.030 0.000 0.312 90 I C -0.471 175.602 176.117 -0.075 0.000 1.095 90 I CA -0.565 60.569 61.300 -0.277 0.000 1.000 90 I CB 2.671 40.375 38.000 -0.493 0.000 1.229 90 I HN 0.567 nan 8.210 nan 0.000 0.454 91 T N -0.727 113.920 114.554 0.156 0.000 2.889 91 T HA 0.371 4.739 4.350 0.030 0.000 0.315 91 T C 0.009 174.837 174.700 0.212 0.000 1.291 91 T CA -0.400 61.820 62.100 0.200 0.000 1.028 91 T CB 1.229 70.172 68.868 0.124 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.615 120.753 119.070 0.114 0.000 2.535 92 H HA 0.156 4.729 4.556 0.029 0.000 0.273 92 H C 0.798 176.125 175.328 -0.002 0.000 0.983 92 H CA 0.648 56.644 56.048 -0.086 0.000 1.238 92 H CB 0.076 29.735 29.762 -0.172 0.000 1.412 92 H HN 0.485 nan 8.280 nan 0.000 0.562 93 T N 0.349 114.994 114.554 0.151 0.000 2.867 93 T HA 0.249 4.617 4.350 0.030 0.000 0.297 93 T C 1.227 175.981 174.700 0.091 0.000 0.989 93 T CA 0.867 63.028 62.100 0.101 0.000 1.159 93 T CB 0.514 69.434 68.868 0.086 0.000 0.928 93 T HN 0.614 nan 8.240 nan 0.000 0.538 94 G N 1.972 110.814 108.800 0.070 0.000 2.159 94 G HA2 -0.026 3.952 3.960 0.030 0.000 0.256 94 G HA3 -0.026 3.952 3.960 0.030 0.000 0.256 94 G C 0.116 175.060 174.900 0.075 0.000 0.977 94 G CA -0.101 45.038 45.100 0.065 0.000 0.652 94 G HN 1.187 nan 8.290 nan 0.000 0.531 95 A N 0.089 122.959 122.820 0.083 0.000 2.355 95 A HA 0.869 5.207 4.320 0.030 0.000 0.317 95 A C 0.487 178.102 177.584 0.052 0.000 1.094 95 A CA 0.616 52.705 52.037 0.087 0.000 0.764 95 A CB 1.153 20.230 19.000 0.128 0.000 1.230 95 A HN 1.812 nan 8.150 nan 0.000 0.448 96 S N 1.802 117.526 115.700 0.040 0.000 2.562 96 S HA 0.520 5.008 4.470 0.030 0.000 0.281 96 S C 1.105 175.705 174.600 -0.001 0.000 1.333 96 S CA 0.163 58.373 58.200 0.016 0.000 1.052 96 S CB 0.452 63.660 63.200 0.014 0.000 0.884 96 S HN 2.609 nan 8.310 nan 0.000 0.506 97 G N 3.429 112.214 108.800 -0.025 0.000 2.634 97 G HA2 -0.391 3.587 3.960 0.030 0.000 0.309 97 G HA3 -0.391 3.587 3.960 0.030 0.000 0.309 97 G C 0.187 175.022 174.900 -0.108 0.000 1.265 97 G CA 0.594 45.661 45.100 -0.054 0.000 0.998 97 G HN 1.472 nan 8.290 nan 0.000 0.551 98 N N 1.506 120.142 118.700 -0.108 0.000 2.279 98 N HA 0.193 4.951 4.740 0.030 0.000 0.226 98 N C 0.345 175.834 175.510 -0.036 0.000 1.126 98 N CA 0.114 53.045 53.050 -0.198 0.000 0.846 98 N CB 0.028 38.429 38.487 -0.143 0.000 1.050 98 N HN 0.511 nan 8.380 nan 0.000 0.502 99 N N 0.211 118.923 118.700 0.020 0.000 2.327 99 N HA 0.281 5.039 4.740 0.030 0.000 0.257 99 N C -0.840 174.677 175.510 0.013 0.000 1.281 99 N CA 0.243 53.343 53.050 0.083 0.000 0.942 99 N CB 0.426 38.974 38.487 0.103 0.000 1.199 99 N HN 0.046 nan 8.380 nan 0.000 0.532 100 F N -0.782 119.320 119.950 0.253 0.000 2.603 100 F HA 0.505 5.049 4.527 0.028 0.000 0.317 100 F C 0.071 176.086 175.800 0.358 0.000 1.066 100 F CA -0.829 57.318 58.000 0.244 0.000 0.941 100 F CB 1.575 40.755 39.000 0.300 0.000 1.291 100 F HN 0.108 nan 8.300 nan 0.000 0.472 101 V N -1.753 118.480 119.914 0.533 0.000 3.049 101 V HA 0.600 4.739 4.120 0.030 0.000 0.309 101 V C -0.756 175.423 176.094 0.141 0.000 1.148 101 V CA -1.137 61.408 62.300 0.409 0.000 0.990 101 V CB 1.711 33.674 31.823 0.234 0.000 1.039 101 V HN 0.756 nan 8.190 nan 0.000 0.430 102 E N 0.650 120.795 120.200 -0.091 0.000 2.373 102 E HA 0.361 4.729 4.350 0.030 0.000 0.263 102 E C -0.789 175.775 176.600 -0.059 0.000 1.073 102 E CA -0.406 55.835 56.400 -0.265 0.000 0.894 102 E CB 1.333 30.815 29.700 -0.363 0.000 1.008 102 E HN 0.831 nan 8.360 nan 0.000 0.420 103 c N 2.512 121.092 118.600 -0.033 0.000 2.452 103 c HA 0.233 4.821 4.570 0.030 0.000 0.379 103 c C 1.134 175.281 174.090 0.095 0.000 1.275 103 c CA -0.651 55.718 56.329 0.068 0.000 2.056 103 c CB -0.292 42.290 42.510 0.121 0.000 2.506 103 c HN 0.729 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.598 114.554 0.073 0.000 3.816 104 T HA 0.000 4.368 4.350 0.030 0.000 0.228 104 T CA 0.000 62.124 62.100 0.040 0.000 1.349 104 T CB 0.000 68.882 68.868 0.023 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658