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 4hoh_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 c N 1.618 120.210 118.600 -0.013 0.000 2.400 2 c HA 0.376 4.946 4.570 0.000 0.000 0.457 2 c C 0.763 174.832 174.090 -0.036 0.000 1.020 2 c CA -0.181 56.142 56.329 -0.011 0.000 1.258 2 c CB -2.379 40.117 42.510 -0.024 0.000 1.532 2 c HN 0.627 nan 8.230 nan 0.000 0.537 3 D N 1.533 121.910 120.400 -0.037 0.000 2.149 3 D HA -0.019 4.621 4.640 0.000 0.000 0.201 3 D C -0.251 175.799 176.300 -0.417 0.000 0.972 3 D CA 1.569 55.440 54.000 -0.215 0.000 0.835 3 D CB 0.163 40.847 40.800 -0.192 0.000 0.966 3 D HN 0.628 nan 8.370 nan 0.000 0.476 4 Y N -0.285 120.056 120.300 0.069 0.000 2.361 4 Y HA 0.302 4.852 4.550 0.000 0.000 0.337 4 Y C -0.175 175.782 175.900 0.094 0.000 0.965 4 Y CA -0.711 57.442 58.100 0.087 0.000 1.091 4 Y CB 2.211 40.744 38.460 0.122 0.000 1.182 4 Y HN -0.412 nan 8.280 nan 0.000 0.450 5 T N 3.084 117.749 114.554 0.184 0.000 2.788 5 T HA 0.327 4.677 4.350 0.000 0.000 0.296 5 T C -0.829 173.946 174.700 0.124 0.000 1.009 5 T CA -0.425 61.734 62.100 0.099 0.000 0.949 5 T CB -0.155 68.736 68.868 0.039 0.000 0.946 5 T HN 0.634 nan 8.240 nan 0.000 0.453 6 c N 4.192 122.870 118.600 0.131 0.000 2.206 6 c HA 0.751 5.321 4.570 0.000 0.000 0.324 6 c C 1.691 175.830 174.090 0.081 0.000 1.120 6 c CA -0.192 56.222 56.329 0.142 0.000 1.546 6 c CB -0.988 41.673 42.510 0.252 0.000 2.023 6 c HN 1.263 nan 8.230 nan 0.000 0.448 7 G N 4.038 112.877 108.800 0.066 0.000 2.574 7 G HA2 -0.330 3.630 3.960 0.000 0.000 0.301 7 G HA3 -0.330 3.630 3.960 0.000 0.000 0.301 7 G C 1.076 175.986 174.900 0.017 0.000 1.166 7 G CA 0.834 45.960 45.100 0.044 0.000 0.971 7 G HN 1.258 nan 8.290 nan 0.000 0.542 8 S N 0.715 116.415 115.700 0.000 0.000 2.540 8 S HA 0.316 4.786 4.470 0.000 0.000 0.218 8 S C 0.469 175.028 174.600 -0.069 0.000 0.977 8 S CA 0.483 58.668 58.200 -0.025 0.000 0.918 8 S CB 0.196 63.385 63.200 -0.017 0.000 0.806 8 S HN 0.601 nan 8.310 nan 0.000 0.496 9 N N 1.413 120.053 118.700 -0.100 0.000 2.455 9 N HA 0.372 5.112 4.740 0.000 0.000 0.280 9 N C -1.205 174.080 175.510 -0.375 0.000 1.055 9 N CA -0.295 52.596 53.050 -0.265 0.000 0.961 9 N CB 1.286 39.590 38.487 -0.305 0.000 1.121 9 N HN 0.215 nan 8.380 nan 0.000 0.476 10 c N 2.954 121.298 118.600 -0.427 0.000 2.303 10 c HA 0.486 5.056 4.570 0.000 0.000 0.326 10 c C -0.603 173.231 174.090 -0.426 0.000 1.285 10 c CA -0.573 55.575 56.329 -0.301 0.000 1.675 10 c CB -1.125 41.300 42.510 -0.141 0.000 2.289 10 c HN 0.548 nan 8.230 nan 0.000 0.512 11 Y N 1.648 121.998 120.300 0.084 0.000 2.409 11 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 11 Y C 0.694 176.676 175.900 0.137 0.000 0.973 11 Y CA -0.490 57.670 58.100 0.102 0.000 1.064 11 Y CB 1.529 40.053 38.460 0.105 0.000 1.207 11 Y HN 0.691 nan 8.280 nan 0.000 0.452 12 S N -0.199 115.662 115.700 0.268 0.000 2.693 12 S HA 0.296 4.766 4.470 0.000 0.000 0.276 12 S C 0.865 175.598 174.600 0.222 0.000 1.192 12 S CA -0.394 57.915 58.200 0.183 0.000 0.994 12 S CB 1.461 64.727 63.200 0.109 0.000 1.012 12 S HN 0.611 nan 8.310 nan 0.000 0.550 13 S N 1.156 116.959 115.700 0.172 0.000 2.399 13 S HA -0.088 4.382 4.470 0.000 0.000 0.231 13 S C 2.062 176.723 174.600 0.101 0.000 1.022 13 S CA 1.496 59.799 58.200 0.173 0.000 0.983 13 S CB -0.665 62.600 63.200 0.110 0.000 0.803 13 S HN 0.726 nan 8.310 nan 0.000 0.480 14 S N 1.631 117.379 115.700 0.079 0.000 2.368 14 S HA -0.112 4.358 4.470 0.000 0.000 0.225 14 S C 1.545 176.176 174.600 0.053 0.000 1.030 14 S CA 1.125 59.356 58.200 0.052 0.000 0.999 14 S CB -0.437 62.791 63.200 0.047 0.000 0.844 14 S HN 0.483 nan 8.310 nan 0.000 0.459 15 D N 1.245 121.697 120.400 0.086 0.000 2.104 15 D HA -0.072 4.568 4.640 0.000 0.000 0.194 15 D C 2.097 178.400 176.300 0.005 0.000 0.994 15 D CA 0.893 54.944 54.000 0.085 0.000 0.830 15 D CB -0.605 40.314 40.800 0.199 0.000 0.959 15 D HN 0.202 nan 8.370 nan 0.000 0.452 16 V N 0.661 120.561 119.914 -0.023 0.000 2.343 16 V HA -0.212 3.908 4.120 0.000 0.000 0.247 16 V C 2.616 178.663 176.094 -0.079 0.000 1.051 16 V CA 1.800 64.024 62.300 -0.126 0.000 1.036 16 V CB -0.544 31.161 31.823 -0.197 0.000 0.654 16 V HN 0.178 nan 8.190 nan 0.000 0.451 17 S N -0.610 115.067 115.700 -0.038 0.000 2.368 17 S HA -0.211 4.259 4.470 0.000 0.000 0.225 17 S C 2.086 176.656 174.600 -0.050 0.000 1.030 17 S CA 2.272 60.443 58.200 -0.048 0.000 0.999 17 S CB -0.336 62.849 63.200 -0.025 0.000 0.844 17 S HN 0.717 nan 8.310 nan 0.000 0.459 18 T N 1.811 116.354 114.554 -0.017 0.000 2.777 18 T HA 0.065 4.415 4.350 0.000 0.000 0.266 18 T C 2.065 176.778 174.700 0.020 0.000 1.040 18 T CA 1.222 63.322 62.100 -0.000 0.000 1.141 18 T CB -0.601 68.284 68.868 0.028 0.000 0.868 18 T HN 0.492 nan 8.240 nan 0.000 0.444 19 A N 1.251 124.100 122.820 0.050 0.000 1.898 19 A HA -0.149 4.171 4.320 0.000 0.000 0.216 19 A C 2.290 179.932 177.584 0.096 0.000 1.181 19 A CA 1.763 53.908 52.037 0.181 0.000 0.620 19 A CB -0.751 18.332 19.000 0.137 0.000 0.819 19 A HN 0.542 nan 8.150 nan 0.000 0.442 20 Q N -0.486 119.289 119.800 -0.041 0.000 2.084 20 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 20 Q C 2.192 177.952 176.000 -0.401 0.000 0.978 20 Q CA 1.651 57.325 55.803 -0.216 0.000 0.844 20 Q CB -0.344 28.283 28.738 -0.186 0.000 0.898 20 Q HN 0.599 nan 8.270 nan 0.000 0.426 21 A N 0.719 123.388 122.820 -0.251 0.000 1.902 21 A HA -0.131 4.189 4.320 0.000 0.000 0.217 21 A C 2.261 179.692 177.584 -0.254 0.000 1.181 21 A CA 1.735 53.637 52.037 -0.224 0.000 0.623 21 A CB -0.915 18.005 19.000 -0.133 0.000 0.818 21 A HN 0.564 nan 8.150 nan 0.000 0.443 22 A N -0.580 122.090 122.820 -0.249 0.000 1.898 22 A HA 0.156 4.476 4.320 0.000 0.000 0.216 22 A C 2.408 179.558 177.584 -0.723 0.000 1.181 22 A CA 1.873 53.735 52.037 -0.291 0.000 0.620 22 A CB -1.329 17.656 19.000 -0.024 0.000 0.819 22 A HN 0.713 nan 8.150 nan 0.000 0.442 23 G N -2.070 105.982 108.800 -1.248 0.000 2.408 23 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 23 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 23 G C 1.550 175.984 174.900 -0.776 0.000 1.150 23 G CA 1.179 45.289 45.100 -1.650 0.000 0.776 23 G HN 0.549 nan 8.290 nan 0.000 0.542 24 Y N 1.387 121.098 120.300 -0.982 0.000 2.242 24 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 24 Y C 2.720 178.403 175.900 -0.361 0.000 1.137 24 Y CA 1.892 59.540 58.100 -0.753 0.000 1.181 24 Y CB -0.014 37.970 38.460 -0.793 0.000 0.989 24 Y HN 0.146 nan 8.280 nan 0.000 0.527 25 K N 0.644 120.854 120.400 -0.317 0.000 2.057 25 K HA -0.139 4.181 4.320 0.000 0.000 0.207 25 K C 1.958 178.389 176.600 -0.283 0.000 1.049 25 K CA 1.844 57.979 56.287 -0.255 0.000 0.931 25 K CB -0.749 31.647 32.500 -0.174 0.000 0.714 25 K HN 0.461 nan 8.250 nan 0.000 0.440 26 L N -0.394 120.650 121.223 -0.299 0.000 2.056 26 L HA -0.179 4.161 4.340 0.000 0.000 0.207 26 L C 2.498 179.256 176.870 -0.188 0.000 1.078 26 L CA 1.715 56.433 54.840 -0.204 0.000 0.749 26 L CB -0.625 41.326 42.059 -0.180 0.000 0.901 26 L HN 0.413 nan 8.230 nan 0.000 0.433 27 H N 0.237 119.114 119.070 -0.322 0.000 2.353 27 H HA -0.229 4.327 4.556 0.000 0.000 0.300 27 H C 2.176 177.272 175.328 -0.386 0.000 1.090 27 H CA 2.104 57.947 56.048 -0.342 0.000 1.327 27 H CB 0.072 29.573 29.762 -0.435 0.000 1.383 27 H HN 0.287 nan 8.280 nan 0.000 0.508 28 E N -0.478 119.333 120.200 -0.649 0.000 2.110 28 E HA -0.171 4.179 4.350 0.000 0.000 0.193 28 E C 1.063 177.436 176.600 -0.378 0.000 0.988 28 E CA 1.439 57.487 56.400 -0.587 0.000 0.804 28 E CB 0.058 29.452 29.700 -0.511 0.000 0.745 28 E HN 0.595 nan 8.360 nan 0.000 0.458 29 D N -1.187 119.043 120.400 -0.284 0.000 2.347 29 D HA 0.041 4.681 4.640 0.000 0.000 0.213 29 D C 1.002 177.204 176.300 -0.163 0.000 0.985 29 D CA 0.986 54.877 54.000 -0.183 0.000 0.879 29 D CB 0.438 41.161 40.800 -0.129 0.000 0.919 29 D HN 0.360 nan 8.370 nan 0.000 0.526 30 G N 1.156 109.831 108.800 -0.209 0.000 2.160 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 30 G C -0.074 174.792 174.900 -0.057 0.000 1.022 30 G CA -0.031 44.983 45.100 -0.144 0.000 0.741 30 G HN 0.355 nan 8.290 nan 0.000 0.508 31 E N -0.111 120.064 120.200 -0.041 0.000 2.235 31 E HA 0.726 5.076 4.350 0.000 0.000 0.265 31 E C 0.290 176.942 176.600 0.086 0.000 0.940 31 E CA -0.180 56.231 56.400 0.018 0.000 0.819 31 E CB 1.740 31.444 29.700 0.008 0.000 1.206 31 E HN 0.432 nan 8.360 nan 0.000 0.409 32 T N -2.143 112.490 114.554 0.131 0.000 2.896 32 T HA 0.701 5.051 4.350 0.000 0.000 0.297 32 T C -0.526 174.314 174.700 0.232 0.000 1.108 32 T CA -0.877 61.358 62.100 0.225 0.000 1.004 32 T CB 1.292 70.283 68.868 0.205 0.000 1.159 32 T HN 0.351 nan 8.240 nan 0.000 0.499 33 V N -2.323 117.795 119.914 0.341 0.000 3.078 33 V HA 1.011 5.131 4.120 0.000 0.000 0.311 33 V C 0.360 176.663 176.094 0.350 0.000 1.138 33 V CA -0.114 62.351 62.300 0.275 0.000 1.007 33 V CB 0.784 32.745 31.823 0.229 0.000 1.045 33 V HN 2.285 nan 8.190 nan 0.000 0.432 34 G N 1.992 110.934 108.800 0.237 0.000 2.730 34 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 34 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 34 G C 0.600 175.619 174.900 0.199 0.000 1.343 34 G CA 0.423 45.704 45.100 0.301 0.000 0.826 34 G HN 2.419 nan 8.290 nan 0.000 0.582 35 S N -0.535 115.268 115.700 0.173 0.000 2.423 35 S HA -0.062 4.408 4.470 0.000 0.000 0.231 35 S C 1.427 176.051 174.600 0.038 0.000 1.014 35 S CA 1.587 59.844 58.200 0.095 0.000 0.965 35 S CB -0.032 63.220 63.200 0.086 0.000 0.785 35 S HN 0.662 nan 8.310 nan 0.000 0.495 36 N N 1.128 119.831 118.700 0.005 0.000 2.268 36 N HA 0.179 4.919 4.740 0.000 0.000 0.204 36 N C -0.702 174.617 175.510 -0.318 0.000 1.124 36 N CA 0.342 53.266 53.050 -0.209 0.000 0.838 36 N CB 0.352 38.647 38.487 -0.320 0.000 0.994 36 N HN 0.298 nan 8.380 nan 0.000 0.489 37 S N 1.064 116.713 115.700 -0.085 0.000 3.527 37 S HA -0.209 4.261 4.470 0.000 0.000 0.409 37 S C -0.632 174.043 174.600 0.125 0.000 0.900 37 S CA 0.438 58.666 58.200 0.047 0.000 1.320 37 S CB -1.586 61.636 63.200 0.036 0.000 0.915 37 S HN 0.325 nan 8.310 nan 0.000 0.575 38 Y N 1.713 122.258 120.300 0.410 0.000 2.320 38 Y HA 0.493 5.043 4.550 0.000 0.000 0.324 38 Y C -1.562 174.708 175.900 0.617 0.000 1.190 38 Y CA -2.137 56.249 58.100 0.478 0.000 1.215 38 Y CB 0.686 39.341 38.460 0.326 0.000 1.221 38 Y HN 0.162 nan 8.280 nan 0.000 0.486 39 P HA 0.184 nan 4.420 nan 0.000 0.282 39 P C -1.298 176.265 177.300 0.439 0.000 1.249 39 P CA -0.134 63.344 63.100 0.629 0.000 0.806 39 P CB 1.324 33.322 31.700 0.498 0.000 0.984 40 H N -1.041 118.256 119.070 0.377 0.000 2.894 40 H HA 0.505 5.061 4.556 0.000 0.000 0.368 40 H C -0.378 175.105 175.328 0.258 0.000 1.181 40 H CA -1.224 54.988 56.048 0.274 0.000 1.146 40 H CB 0.864 30.696 29.762 0.115 0.000 1.839 40 H HN 0.109 nan 8.280 nan 0.000 0.557 41 K N 0.906 121.522 120.400 0.359 0.000 2.489 41 K HA -0.024 4.296 4.320 0.000 0.000 0.278 41 K C -1.177 175.493 176.600 0.116 0.000 1.000 41 K CA 0.214 56.521 56.287 0.033 0.000 1.012 41 K CB 0.218 32.691 32.500 -0.046 0.000 0.903 41 K HN 0.592 nan 8.250 nan 0.000 0.485 42 Y N 3.630 123.826 120.300 -0.172 0.000 2.356 42 Y HA 0.156 4.707 4.550 0.000 0.000 0.334 42 Y C 0.479 176.304 175.900 -0.124 0.000 0.958 42 Y CA -0.631 57.394 58.100 -0.124 0.000 1.196 42 Y CB 0.524 38.882 38.460 -0.171 0.000 1.137 42 Y HN 0.563 nan 8.280 nan 0.000 0.485 43 N N 3.873 122.157 118.700 -0.693 0.000 2.515 43 N HA -0.120 4.620 4.740 0.000 0.000 0.185 43 N C -0.010 175.129 175.510 -0.619 0.000 1.109 43 N CA 0.694 53.362 53.050 -0.637 0.000 0.903 43 N CB -0.181 37.831 38.487 -0.792 0.000 0.969 43 N HN 0.756 nan 8.380 nan 0.000 0.450 44 N N -0.095 117.999 118.700 -1.009 0.000 2.780 44 N HA -0.205 4.535 4.740 0.000 0.000 0.247 44 N C -0.146 175.184 175.510 -0.300 0.000 1.076 44 N CA 0.139 52.883 53.050 -0.510 0.000 0.688 44 N CB -1.616 36.886 38.487 0.025 0.000 0.957 44 N HN 0.183 nan 8.380 nan 0.000 0.551 45 Y N -0.048 120.085 120.300 -0.277 0.000 2.333 45 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 45 Y C 2.002 177.796 175.900 -0.176 0.000 1.144 45 Y CA 1.208 59.213 58.100 -0.157 0.000 1.228 45 Y CB -0.065 38.341 38.460 -0.091 0.000 0.985 45 Y HN 0.298 nan 8.280 nan 0.000 0.542 46 E N -0.672 119.457 120.200 -0.118 0.000 2.347 46 E HA 0.093 4.444 4.350 0.000 0.000 0.196 46 E C 1.744 178.032 176.600 -0.520 0.000 1.008 46 E CA 0.780 56.949 56.400 -0.386 0.000 0.852 46 E CB -0.393 28.831 29.700 -0.793 0.000 0.783 46 E HN 0.376 nan 8.360 nan 0.000 0.505 47 G N 0.663 109.236 108.800 -0.379 0.000 2.272 47 G HA2 -0.285 3.676 3.960 0.000 0.000 0.280 47 G HA3 -0.285 3.676 3.960 0.000 0.000 0.280 47 G C -0.341 174.350 174.900 -0.349 0.000 1.067 47 G CA -0.204 44.729 45.100 -0.278 0.000 0.902 47 G HN 0.117 nan 8.290 nan 0.000 0.500 48 F N 0.320 120.055 119.950 -0.358 0.000 2.518 48 F HA 0.320 4.847 4.527 0.000 0.000 0.359 48 F C 1.058 176.467 175.800 -0.651 0.000 1.118 48 F CA -0.910 56.725 58.000 -0.608 0.000 1.287 48 F CB 0.793 39.117 39.000 -1.127 0.000 1.132 48 F HN 0.077 nan 8.300 nan 0.000 0.587 49 D N 3.855 124.138 120.400 -0.194 0.000 2.558 49 D HA 0.097 4.737 4.640 0.000 0.000 0.221 49 D C -0.596 175.682 176.300 -0.038 0.000 1.143 49 D CA -0.199 53.742 54.000 -0.097 0.000 1.010 49 D CB -0.489 40.303 40.800 -0.012 0.000 1.068 49 D HN 0.024 nan 8.370 nan 0.000 0.511 50 F N 0.639 120.618 119.950 0.049 0.000 2.471 50 F HA 0.058 4.585 4.527 0.000 0.000 0.353 50 F C 2.104 177.939 175.800 0.060 0.000 1.113 50 F CA -0.471 57.526 58.000 -0.004 0.000 1.262 50 F CB 0.907 39.824 39.000 -0.139 0.000 1.146 50 F HN 0.100 nan 8.300 nan 0.000 0.578 51 S N 0.327 116.184 115.700 0.261 0.000 2.558 51 S HA 0.099 4.569 4.470 0.000 0.000 0.217 51 S C 0.268 174.963 174.600 0.158 0.000 0.975 51 S CA 0.033 58.332 58.200 0.165 0.000 0.912 51 S CB -0.215 63.052 63.200 0.112 0.000 0.776 51 S HN 0.408 nan 8.310 nan 0.000 0.526 52 V N 0.275 120.309 119.914 0.200 0.000 2.769 52 V HA 0.785 4.905 4.120 0.000 0.000 0.312 52 V C 0.076 176.334 176.094 0.274 0.000 1.058 52 V CA -1.237 61.170 62.300 0.179 0.000 0.952 52 V CB 1.635 33.532 31.823 0.124 0.000 1.019 52 V HN 0.203 nan 8.190 nan 0.000 0.445 53 S N 2.482 118.270 115.700 0.147 0.000 2.603 53 S HA 0.530 5.000 4.470 0.000 0.000 0.268 53 S C 0.453 174.934 174.600 -0.197 0.000 1.317 53 S CA 0.043 58.275 58.200 0.053 0.000 1.012 53 S CB 0.943 64.150 63.200 0.012 0.000 0.926 53 S HN 1.786 nan 8.310 nan 0.000 0.539 54 S N 1.278 116.673 115.700 -0.508 0.000 2.634 54 S HA 0.490 4.960 4.470 0.000 0.000 0.261 54 S C -2.380 171.967 174.600 -0.423 0.000 1.271 54 S CA -1.092 56.522 58.200 -0.977 0.000 0.985 54 S CB -0.796 61.899 63.200 -0.842 0.000 0.968 54 S HN 0.791 nan 8.310 nan 0.000 0.568 55 P HA 0.265 nan 4.420 nan 0.000 0.275 55 P C -1.349 175.526 177.300 -0.708 0.000 1.228 55 P CA -0.190 62.579 63.100 -0.552 0.000 0.786 55 P CB 0.114 31.589 31.700 -0.374 0.000 0.927 56 Y N 0.702 120.736 120.300 -0.442 0.000 2.419 56 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 56 Y C 0.123 175.523 175.900 -0.834 0.000 1.162 56 Y CA -0.229 57.599 58.100 -0.453 0.000 1.174 56 Y CB 1.222 39.594 38.460 -0.146 0.000 1.228 56 Y HN 0.289 nan 8.280 nan 0.000 0.473 57 Y N -0.327 119.758 120.300 -0.359 0.000 2.457 57 Y HA 0.370 4.920 4.550 0.000 0.000 0.343 57 Y C -0.552 174.943 175.900 -0.675 0.000 0.994 57 Y CA -1.499 56.272 58.100 -0.547 0.000 1.031 57 Y CB 1.902 39.836 38.460 -0.876 0.000 1.246 57 Y HN 0.547 nan 8.280 nan 0.000 0.449 58 E N 3.005 123.042 120.200 -0.271 0.000 2.204 58 E HA 0.384 4.734 4.350 0.000 0.000 0.276 58 E C -1.422 175.180 176.600 0.003 0.000 0.974 58 E CA -0.827 55.407 56.400 -0.277 0.000 0.815 58 E CB 2.563 32.074 29.700 -0.316 0.000 1.119 58 E HN 0.694 nan 8.360 nan 0.000 0.393 59 W N 3.864 125.031 121.300 -0.222 0.000 3.129 59 W HA 0.350 5.010 4.660 0.000 0.000 0.333 59 W C -3.102 173.205 176.519 -0.353 0.000 1.141 59 W CA -2.501 54.750 57.345 -0.158 0.000 1.224 59 W CB 2.094 31.653 29.460 0.166 0.000 1.393 59 W HN 0.420 nan 8.180 nan 0.000 0.499 60 P HA 0.190 nan 4.420 nan 0.000 0.271 60 P C -0.638 176.207 177.300 -0.759 0.000 1.216 60 P CA 0.285 62.752 63.100 -1.054 0.000 0.776 60 P CB 1.205 31.984 31.700 -1.536 0.000 0.881 61 I N 3.529 123.822 120.570 -0.462 0.000 2.406 61 I HA 0.326 4.496 4.170 0.000 0.000 0.290 61 I C -1.139 174.854 176.117 -0.208 0.000 0.999 61 I CA -1.052 60.043 61.300 -0.342 0.000 1.124 61 I CB 0.761 38.450 38.000 -0.519 0.000 1.289 61 I HN 0.102 nan 8.210 nan 0.000 0.441 62 L N 6.703 127.892 121.223 -0.056 0.000 2.307 62 L HA 0.353 4.693 4.340 0.000 0.000 0.282 62 L C 1.501 178.512 176.870 0.235 0.000 1.051 62 L CA -0.439 54.446 54.840 0.075 0.000 0.804 62 L CB 1.813 43.913 42.059 0.068 0.000 1.197 62 L HN 0.763 nan 8.230 nan 0.000 0.431 63 S N -0.245 115.599 115.700 0.240 0.000 2.419 63 S HA -0.175 4.295 4.470 0.000 0.000 0.233 63 S C 1.796 176.456 174.600 0.100 0.000 1.016 63 S CA 1.049 59.353 58.200 0.173 0.000 0.974 63 S CB -0.331 62.894 63.200 0.042 0.000 0.786 63 S HN 0.815 nan 8.310 nan 0.000 0.492 64 S N 0.756 116.510 115.700 0.091 0.000 2.453 64 S HA 0.328 4.798 4.470 0.000 0.000 0.231 64 S C 1.814 176.457 174.600 0.073 0.000 1.005 64 S CA 0.820 59.059 58.200 0.064 0.000 0.949 64 S CB -0.856 62.376 63.200 0.054 0.000 0.774 64 S HN 1.500 nan 8.310 nan 0.000 0.510 65 G N 0.685 109.548 108.800 0.105 0.000 2.213 65 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 65 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 65 G C -0.402 174.549 174.900 0.084 0.000 0.992 65 G CA 0.031 45.191 45.100 0.101 0.000 0.632 65 G HN 0.543 nan 8.290 nan 0.000 0.511 66 D N 0.377 120.823 120.400 0.077 0.000 2.339 66 D HA 0.472 5.112 4.640 0.000 0.000 0.245 66 D C 0.734 177.089 176.300 0.092 0.000 1.115 66 D CA -0.162 53.881 54.000 0.071 0.000 0.917 66 D CB 1.771 42.605 40.800 0.057 0.000 1.192 66 D HN 0.127 nan 8.370 nan 0.000 0.428 67 V N 2.282 122.259 119.914 0.106 0.000 2.530 67 V HA -0.036 4.084 4.120 0.000 0.000 0.282 67 V C 0.032 176.228 176.094 0.171 0.000 1.048 67 V CA -0.573 61.832 62.300 0.174 0.000 0.997 67 V CB 0.454 32.389 31.823 0.187 0.000 0.987 67 V HN 0.387 nan 8.190 nan 0.000 0.477 68 Y N 4.485 124.800 120.300 0.025 0.000 2.717 68 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 68 Y C 1.200 177.126 175.900 0.045 0.000 1.217 68 Y CA 0.629 58.640 58.100 -0.148 0.000 1.506 68 Y CB 0.903 38.954 38.460 -0.683 0.000 1.268 68 Y HN 0.707 nan 8.280 nan 0.000 0.561 69 S N 2.375 117.673 115.700 -0.671 0.000 3.021 69 S HA 0.439 4.909 4.470 0.000 0.000 0.252 69 S C 0.754 175.050 174.600 -0.508 0.000 0.996 69 S CA -0.078 57.890 58.200 -0.387 0.000 1.084 69 S CB 0.076 63.194 63.200 -0.138 0.000 1.021 69 S HN 1.581 nan 8.310 nan 0.000 0.566 70 G N 0.087 108.235 108.800 -1.086 0.000 2.211 70 G HA2 -0.057 3.903 3.960 0.000 0.000 0.201 70 G HA3 -0.057 3.903 3.960 0.000 0.000 0.201 70 G C 0.662 175.432 174.900 -0.217 0.000 0.997 70 G CA -0.061 44.768 45.100 -0.452 0.000 0.652 70 G HN 1.025 nan 8.290 nan 0.000 0.500 71 G N 0.277 108.906 108.800 -0.285 0.000 2.735 71 G HA2 0.444 4.404 3.960 0.000 0.000 0.192 71 G HA3 0.444 4.404 3.960 0.000 0.000 0.192 71 G C 0.518 175.565 174.900 0.245 0.000 1.547 71 G CA 0.787 45.896 45.100 0.014 0.000 1.080 71 G HN 0.977 nan 8.290 nan 0.000 0.569 72 S N 1.485 117.302 115.700 0.196 0.000 2.488 72 S HA 0.292 4.762 4.470 0.000 0.000 0.278 72 S C -0.643 174.084 174.600 0.211 0.000 1.259 72 S CA -1.008 57.301 58.200 0.182 0.000 1.061 72 S CB 1.189 64.449 63.200 0.101 0.000 0.910 72 S HN 0.382 nan 8.310 nan 0.000 0.491 73 P HA 0.147 nan 4.420 nan 0.000 0.225 73 P C 0.905 178.090 177.300 -0.191 0.000 1.156 73 P CA 0.818 63.742 63.100 -0.292 0.000 0.787 73 P CB -0.417 31.029 31.700 -0.423 0.000 0.802 74 G N 0.276 109.054 108.800 -0.037 0.000 2.698 74 G HA2 -0.129 3.831 3.960 0.000 0.000 0.233 74 G HA3 -0.129 3.831 3.960 0.000 0.000 0.233 74 G C 0.830 175.753 174.900 0.039 0.000 1.352 74 G CA -0.013 45.088 45.100 0.001 0.000 0.879 74 G HN 0.382 nan 8.290 nan 0.000 0.567 75 A N -0.914 121.953 122.820 0.078 0.000 2.147 75 A HA 0.415 4.735 4.320 0.000 0.000 0.211 75 A C 0.741 178.409 177.584 0.139 0.000 1.160 75 A CA 1.600 53.737 52.037 0.167 0.000 0.781 75 A CB 0.042 19.130 19.000 0.147 0.000 0.842 75 A HN 0.653 nan 8.150 nan 0.000 0.475 76 D N 0.689 121.119 120.400 0.050 0.000 2.175 76 D HA 0.543 5.183 4.640 0.000 0.000 0.248 76 D C -0.129 176.069 176.300 -0.171 0.000 1.047 76 D CA -0.033 53.957 54.000 -0.016 0.000 0.883 76 D CB 1.001 41.825 40.800 0.040 0.000 1.180 76 D HN 0.053 nan 8.370 nan 0.000 0.438 77 R N 0.362 120.727 120.500 -0.225 0.000 2.725 77 R HA 0.500 4.840 4.340 0.000 0.000 0.277 77 R C -0.777 175.301 176.300 -0.369 0.000 0.987 77 R CA -0.979 54.919 56.100 -0.337 0.000 0.901 77 R CB 1.788 31.850 30.300 -0.396 0.000 1.207 77 R HN 0.338 nan 8.270 nan 0.000 0.463 78 V N -0.956 118.787 119.914 -0.285 0.000 2.547 78 V HA 0.712 4.832 4.120 0.000 0.000 0.299 78 V C -0.060 175.885 176.094 -0.248 0.000 1.040 78 V CA -0.801 61.349 62.300 -0.250 0.000 0.913 78 V CB 1.937 33.703 31.823 -0.095 0.000 0.992 78 V HN 0.354 nan 8.190 nan 0.000 0.449 79 V N 6.160 125.844 119.914 -0.383 0.000 2.409 79 V HA 0.676 4.796 4.120 0.000 0.000 0.291 79 V C -0.287 175.607 176.094 -0.333 0.000 1.020 79 V CA -0.274 61.715 62.300 -0.518 0.000 0.848 79 V CB 0.868 32.183 31.823 -0.848 0.000 0.990 79 V HN 0.978 nan 8.190 nan 0.000 0.430 80 F N 2.954 122.816 119.950 -0.147 0.000 2.611 80 F HA 0.882 5.409 4.527 0.000 0.000 0.324 80 F C -0.225 175.640 175.800 0.108 0.000 1.061 80 F CA -1.126 56.836 58.000 -0.064 0.000 0.954 80 F CB 1.310 40.284 39.000 -0.043 0.000 1.301 80 F HN 0.482 nan 8.300 nan 0.000 0.482 81 N N -0.353 118.551 118.700 0.340 0.000 2.776 81 N HA 0.262 5.002 4.740 0.000 0.000 0.319 81 N C 0.408 176.180 175.510 0.437 0.000 1.316 81 N CA -0.460 52.767 53.050 0.294 0.000 0.890 81 N CB 0.255 38.828 38.487 0.143 0.000 1.165 81 N HN 0.745 nan 8.380 nan 0.000 0.596 82 E N -0.635 119.767 120.200 0.336 0.000 2.204 82 E HA -0.060 4.291 4.350 0.000 0.000 0.195 82 E C 0.446 177.249 176.600 0.338 0.000 0.990 82 E CA 1.347 57.970 56.400 0.371 0.000 0.821 82 E CB -0.451 29.404 29.700 0.259 0.000 0.750 82 E HN 0.689 nan 8.360 nan 0.000 0.477 83 N N 0.108 118.917 118.700 0.181 0.000 2.398 83 N HA 0.046 4.786 4.740 0.000 0.000 0.188 83 N C -0.367 175.064 175.510 -0.132 0.000 1.122 83 N CA 0.333 53.416 53.050 0.055 0.000 0.866 83 N CB -0.022 38.482 38.487 0.028 0.000 0.970 83 N HN 0.194 nan 8.380 nan 0.000 0.462 84 N N 0.773 119.356 118.700 -0.195 0.000 2.780 84 N HA -0.208 4.533 4.740 0.000 0.000 0.248 84 N C -1.234 174.119 175.510 -0.263 0.000 1.102 84 N CA 0.061 52.761 53.050 -0.582 0.000 0.697 84 N CB -0.566 37.136 38.487 -1.309 0.000 1.028 84 N HN 0.399 nan 8.380 nan 0.000 0.554 85 Q N 0.789 120.548 119.800 -0.068 0.000 2.256 85 Q HA 0.408 4.748 4.340 0.000 0.000 0.257 85 Q C -0.323 175.673 176.000 -0.006 0.000 0.936 85 Q CA -0.797 54.982 55.803 -0.041 0.000 0.903 85 Q CB 1.980 30.716 28.738 -0.003 0.000 1.263 85 Q HN 0.276 nan 8.270 nan 0.000 0.440 86 L N 1.962 123.159 121.223 -0.045 0.000 2.361 86 L HA 0.211 4.551 4.340 0.000 0.000 0.278 86 L C 0.377 177.163 176.870 -0.139 0.000 1.113 86 L CA 0.667 55.461 54.840 -0.076 0.000 0.849 86 L CB 0.676 42.682 42.059 -0.087 0.000 1.155 86 L HN 0.853 nan 8.230 nan 0.000 0.452 87 A N 3.748 126.390 122.820 -0.297 0.000 1.911 87 A HA 0.652 4.972 4.320 0.000 0.000 0.212 87 A C 0.940 178.158 177.584 -0.610 0.000 1.189 87 A CA 0.879 52.556 52.037 -0.601 0.000 0.639 87 A CB -0.439 17.832 19.000 -1.214 0.000 0.839 87 A HN 0.978 nan 8.150 nan 0.000 0.449 88 G N -2.609 105.860 108.800 -0.551 0.000 2.322 88 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 88 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 88 G C -1.851 172.791 174.900 -0.430 0.000 1.369 88 G CA -0.016 44.871 45.100 -0.355 0.000 0.821 88 G HN 0.545 nan 8.290 nan 0.000 0.536 89 V N 1.252 120.931 119.914 -0.392 0.000 2.444 89 V HA 0.684 4.804 4.120 0.000 0.000 0.294 89 V C 0.344 176.241 176.094 -0.328 0.000 1.022 89 V CA -0.529 61.511 62.300 -0.433 0.000 0.850 89 V CB 0.843 32.302 31.823 -0.608 0.000 0.992 89 V HN 0.899 nan 8.190 nan 0.000 0.426 90 I N 1.522 121.875 120.570 -0.361 0.000 3.067 90 I HA 0.977 5.147 4.170 0.000 0.000 0.312 90 I C -0.428 175.651 176.117 -0.064 0.000 1.073 90 I CA -0.554 60.584 61.300 -0.269 0.000 1.016 90 I CB 2.660 40.376 38.000 -0.473 0.000 1.227 90 I HN 0.558 nan 8.210 nan 0.000 0.456 91 T N -0.736 113.912 114.554 0.156 0.000 2.889 91 T HA 0.374 4.724 4.350 0.000 0.000 0.315 91 T C 0.005 174.821 174.700 0.192 0.000 1.291 91 T CA -0.398 61.818 62.100 0.194 0.000 1.028 91 T CB 1.289 70.235 68.868 0.131 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.349 120.485 119.070 0.110 0.000 2.535 92 H HA 0.358 4.914 4.556 0.000 0.000 0.273 92 H C 1.336 176.661 175.328 -0.006 0.000 0.983 92 H CA 0.799 56.796 56.048 -0.086 0.000 1.238 92 H CB -0.124 29.535 29.762 -0.171 0.000 1.412 92 H HN 0.690 nan 8.280 nan 0.000 0.562 93 A N 0.574 123.484 122.820 0.150 0.000 2.522 93 A HA 0.371 4.691 4.320 0.000 0.000 0.256 93 A C 1.462 179.099 177.584 0.089 0.000 1.086 93 A CA 0.774 52.871 52.037 0.101 0.000 0.763 93 A CB -0.488 18.565 19.000 0.088 0.000 1.024 93 A HN 0.550 nan 8.150 nan 0.000 0.502 94 G N 0.836 109.676 108.800 0.068 0.000 2.159 94 G HA2 0.173 4.133 3.960 0.000 0.000 0.256 94 G HA3 0.173 4.133 3.960 0.000 0.000 0.256 94 G C 0.392 175.332 174.900 0.068 0.000 0.977 94 G CA 0.421 45.557 45.100 0.061 0.000 0.652 94 G HN 2.174 nan 8.290 nan 0.000 0.531 95 A N -0.154 122.711 122.820 0.075 0.000 2.325 95 A HA 0.874 5.195 4.320 0.000 0.000 0.333 95 A C 0.520 178.132 177.584 0.047 0.000 1.155 95 A CA 0.480 52.563 52.037 0.077 0.000 0.814 95 A CB 1.224 20.289 19.000 0.108 0.000 1.206 95 A HN 0.927 nan 8.150 nan 0.000 0.482 96 S N 0.596 116.319 115.700 0.038 0.000 2.580 96 S HA 0.516 4.986 4.470 0.000 0.000 0.274 96 S C 1.337 175.941 174.600 0.007 0.000 1.329 96 S CA 0.406 58.616 58.200 0.018 0.000 1.036 96 S CB 0.827 64.036 63.200 0.016 0.000 0.919 96 S HN 2.096 nan 8.310 nan 0.000 0.515 97 G N 3.122 111.915 108.800 -0.012 0.000 2.661 97 G HA2 -0.328 3.632 3.960 0.000 0.000 0.327 97 G HA3 -0.328 3.632 3.960 0.000 0.000 0.327 97 G C 0.258 175.125 174.900 -0.056 0.000 1.320 97 G CA 0.506 45.588 45.100 -0.029 0.000 0.997 97 G HN 0.751 nan 8.290 nan 0.000 0.543 98 N N 2.377 121.052 118.700 -0.042 0.000 2.295 98 N HA 0.075 4.815 4.740 0.000 0.000 0.221 98 N C 0.226 175.749 175.510 0.022 0.000 1.129 98 N CA -0.015 52.996 53.050 -0.065 0.000 0.836 98 N CB -0.103 38.371 38.487 -0.022 0.000 1.040 98 N HN 0.371 nan 8.380 nan 0.000 0.494 99 N N 0.463 119.188 118.700 0.042 0.000 2.408 99 N HA 0.308 5.048 4.740 0.000 0.000 0.260 99 N C -0.422 175.096 175.510 0.012 0.000 1.242 99 N CA 0.153 53.257 53.050 0.090 0.000 0.959 99 N CB 0.552 39.100 38.487 0.102 0.000 1.201 99 N HN -0.077 nan 8.380 nan 0.000 0.511 100 F N -0.609 119.476 119.950 0.224 0.000 2.561 100 F HA 0.526 5.053 4.527 0.000 0.000 0.321 100 F C 0.268 176.256 175.800 0.314 0.000 1.065 100 F CA -0.882 57.241 58.000 0.205 0.000 0.934 100 F CB 1.498 40.655 39.000 0.261 0.000 1.215 100 F HN 0.109 nan 8.300 nan 0.000 0.471 101 V N -2.032 118.169 119.914 0.479 0.000 2.914 101 V HA 0.945 5.066 4.120 0.000 0.000 0.314 101 V C -0.437 175.794 176.094 0.228 0.000 1.084 101 V CA -1.072 61.465 62.300 0.395 0.000 0.963 101 V CB 0.708 32.666 31.823 0.225 0.000 1.025 101 V HN 0.878 nan 8.190 nan 0.000 0.432 102 E N 0.430 120.688 120.200 0.096 0.000 2.366 102 E HA 0.487 4.837 4.350 0.000 0.000 0.266 102 E C -0.159 176.437 176.600 -0.006 0.000 1.051 102 E CA -0.182 56.130 56.400 -0.146 0.000 0.884 102 E CB 0.904 30.462 29.700 -0.237 0.000 1.006 102 E HN 1.088 nan 8.360 nan 0.000 0.417 103 c N 2.480 121.078 118.600 -0.003 0.000 2.452 103 c HA 0.716 5.286 4.570 0.000 0.000 0.379 103 c C 1.250 175.416 174.090 0.126 0.000 1.275 103 c CA 0.016 56.400 56.329 0.092 0.000 2.056 103 c CB 0.100 42.693 42.510 0.138 0.000 2.506 103 c HN 0.929 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.614 114.554 0.100 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.133 62.100 0.054 0.000 1.349 104 T CB 0.000 68.887 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658