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 1bvi_1_B 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 C N 1.608 120.904 119.300 -0.007 0.000 2.400 2 C HA 0.354 4.814 4.460 0.000 0.000 0.457 2 C C 0.765 175.738 174.990 -0.028 0.000 1.020 2 C CA -0.170 58.846 59.018 -0.004 0.000 1.258 2 C CB -2.440 25.289 27.740 -0.019 0.000 1.532 2 C HN 0.613 nan 8.230 nan 0.000 0.537 3 D N 1.293 121.678 120.400 -0.025 0.000 2.183 3 D HA -0.022 4.618 4.640 0.000 0.000 0.203 3 D C -0.239 175.819 176.300 -0.404 0.000 0.969 3 D CA 1.521 55.402 54.000 -0.199 0.000 0.842 3 D CB 0.190 40.886 40.800 -0.173 0.000 0.957 3 D HN 0.620 nan 8.370 nan 0.000 0.484 4 Y N -0.413 119.925 120.300 0.063 0.000 2.406 4 Y HA 0.298 4.848 4.550 0.000 0.000 0.340 4 Y C -0.197 175.755 175.900 0.087 0.000 0.975 4 Y CA -0.739 57.409 58.100 0.080 0.000 1.056 4 Y CB 2.266 40.796 38.460 0.116 0.000 1.210 4 Y HN -0.415 nan 8.280 nan 0.000 0.448 5 T N 2.853 117.517 114.554 0.184 0.000 2.842 5 T HA 0.315 4.665 4.350 0.000 0.000 0.308 5 T C -0.883 173.888 174.700 0.118 0.000 1.041 5 T CA -0.451 61.709 62.100 0.100 0.000 0.964 5 T CB -0.228 68.663 68.868 0.039 0.000 0.972 5 T HN 0.628 nan 8.240 nan 0.000 0.460 6 c N 4.079 122.758 118.600 0.131 0.000 2.206 6 c HA 0.755 5.325 4.570 0.000 0.000 0.324 6 c C 1.713 175.852 174.090 0.081 0.000 1.120 6 c CA -0.192 56.219 56.329 0.137 0.000 1.546 6 c CB -1.099 41.552 42.510 0.235 0.000 2.023 6 c HN 1.260 nan 8.230 nan 0.000 0.448 7 G N 4.064 112.904 108.800 0.067 0.000 2.574 7 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 7 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 7 G C 1.136 176.047 174.900 0.019 0.000 1.166 7 G CA 0.813 45.941 45.100 0.047 0.000 0.971 7 G HN 1.219 nan 8.290 nan 0.000 0.542 8 S N 0.734 116.436 115.700 0.003 0.000 2.556 8 S HA 0.266 4.736 4.470 0.000 0.000 0.216 8 S C 0.623 175.185 174.600 -0.064 0.000 0.970 8 S CA 0.613 58.800 58.200 -0.021 0.000 0.912 8 S CB 0.125 63.316 63.200 -0.015 0.000 0.790 8 S HN 0.617 nan 8.310 nan 0.000 0.504 9 N N 1.770 120.416 118.700 -0.089 0.000 2.514 9 N HA 0.310 5.050 4.740 0.000 0.000 0.277 9 N C -1.059 174.256 175.510 -0.325 0.000 1.126 9 N CA -0.304 52.601 53.050 -0.241 0.000 0.978 9 N CB 1.362 39.681 38.487 -0.281 0.000 1.106 9 N HN 0.362 nan 8.380 nan 0.000 0.461 10 C N 4.332 123.382 119.300 -0.417 0.000 2.319 10 C HA 0.616 5.076 4.460 0.000 0.000 0.323 10 C C -1.205 173.545 174.990 -0.400 0.000 1.277 10 C CA -0.591 58.256 59.018 -0.285 0.000 1.517 10 C CB -1.458 26.198 27.740 -0.139 0.000 2.206 10 C HN 0.600 nan 8.230 nan 0.000 0.486 11 Y N 3.455 123.804 120.300 0.081 0.000 2.485 11 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 11 Y C 0.750 176.729 175.900 0.131 0.000 0.998 11 Y CA -0.396 57.761 58.100 0.095 0.000 1.059 11 Y CB 1.939 40.455 38.460 0.092 0.000 1.234 11 Y HN 0.776 nan 8.280 nan 0.000 0.461 12 S N -0.618 115.248 115.700 0.278 0.000 2.745 12 S HA 0.345 4.815 4.470 0.000 0.000 0.292 12 S C 0.743 175.477 174.600 0.222 0.000 1.133 12 S CA -0.405 57.908 58.200 0.188 0.000 0.998 12 S CB 1.484 64.751 63.200 0.111 0.000 1.087 12 S HN 0.592 nan 8.310 nan 0.000 0.551 13 S N 1.043 116.844 115.700 0.169 0.000 2.382 13 S HA -0.082 4.388 4.470 0.000 0.000 0.228 13 S C 2.053 176.708 174.600 0.093 0.000 1.027 13 S CA 1.525 59.825 58.200 0.166 0.000 0.991 13 S CB -0.675 62.587 63.200 0.102 0.000 0.823 13 S HN 0.716 nan 8.310 nan 0.000 0.469 14 S N 1.557 117.300 115.700 0.072 0.000 2.382 14 S HA -0.109 4.361 4.470 0.000 0.000 0.228 14 S C 1.532 176.158 174.600 0.044 0.000 1.027 14 S CA 1.072 59.299 58.200 0.045 0.000 0.991 14 S CB -0.423 62.802 63.200 0.042 0.000 0.823 14 S HN 0.472 nan 8.310 nan 0.000 0.469 15 D N 1.181 121.626 120.400 0.076 0.000 2.097 15 D HA -0.069 4.571 4.640 0.000 0.000 0.195 15 D C 2.088 178.378 176.300 -0.016 0.000 0.989 15 D CA 0.884 54.928 54.000 0.072 0.000 0.827 15 D CB -0.523 40.391 40.800 0.189 0.000 0.966 15 D HN 0.206 nan 8.370 nan 0.000 0.456 16 V N 0.634 120.518 119.914 -0.049 0.000 2.295 16 V HA -0.208 3.912 4.120 0.000 0.000 0.246 16 V C 2.618 178.650 176.094 -0.103 0.000 1.049 16 V CA 1.783 63.987 62.300 -0.159 0.000 1.024 16 V CB -0.576 31.104 31.823 -0.238 0.000 0.648 16 V HN 0.174 nan 8.190 nan 0.000 0.447 17 S N -0.623 115.044 115.700 -0.057 0.000 2.370 17 S HA -0.225 4.245 4.470 0.000 0.000 0.226 17 S C 2.091 176.655 174.600 -0.061 0.000 1.033 17 S CA 2.342 60.505 58.200 -0.062 0.000 1.011 17 S CB -0.358 62.821 63.200 -0.035 0.000 0.852 17 S HN 0.713 nan 8.310 nan 0.000 0.457 18 T N 1.817 116.355 114.554 -0.028 0.000 2.737 18 T HA 0.045 4.395 4.350 0.000 0.000 0.265 18 T C 2.069 176.776 174.700 0.011 0.000 1.038 18 T CA 1.267 63.363 62.100 -0.008 0.000 1.144 18 T CB -0.640 68.240 68.868 0.019 0.000 0.866 18 T HN 0.503 nan 8.240 nan 0.000 0.434 19 A N 1.204 124.045 122.820 0.034 0.000 1.902 19 A HA -0.173 4.147 4.320 0.000 0.000 0.217 19 A C 2.281 179.925 177.584 0.100 0.000 1.181 19 A CA 1.898 54.028 52.037 0.156 0.000 0.623 19 A CB -0.777 18.276 19.000 0.088 0.000 0.818 19 A HN 0.562 nan 8.150 nan 0.000 0.443 20 Q N -0.506 119.261 119.800 -0.054 0.000 2.061 20 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 20 Q C 2.222 177.979 176.000 -0.405 0.000 0.984 20 Q CA 1.780 57.444 55.803 -0.232 0.000 0.846 20 Q CB -0.374 28.238 28.738 -0.211 0.000 0.902 20 Q HN 0.595 nan 8.270 nan 0.000 0.421 21 A N 0.760 123.429 122.820 -0.251 0.000 1.908 21 A HA -0.175 4.145 4.320 0.000 0.000 0.218 21 A C 2.272 179.706 177.584 -0.250 0.000 1.181 21 A CA 1.862 53.769 52.037 -0.217 0.000 0.627 21 A CB -1.011 17.915 19.000 -0.124 0.000 0.818 21 A HN 0.585 nan 8.150 nan 0.000 0.445 22 A N -0.583 122.098 122.820 -0.232 0.000 1.877 22 A HA 0.125 4.445 4.320 0.000 0.000 0.216 22 A C 2.441 179.598 177.584 -0.711 0.000 1.186 22 A CA 1.969 53.850 52.037 -0.260 0.000 0.620 22 A CB -1.408 17.618 19.000 0.044 0.000 0.822 22 A HN 0.751 nan 8.150 nan 0.000 0.443 23 G N -2.148 105.882 108.800 -1.282 0.000 2.408 23 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 23 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 23 G C 1.553 175.975 174.900 -0.795 0.000 1.150 23 G CA 1.203 45.262 45.100 -1.734 0.000 0.776 23 G HN 0.556 nan 8.290 nan 0.000 0.542 24 Y N 1.470 121.174 120.300 -0.994 0.000 2.293 24 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 24 Y C 2.667 178.367 175.900 -0.334 0.000 1.137 24 Y CA 1.790 59.457 58.100 -0.721 0.000 1.202 24 Y CB -0.004 37.978 38.460 -0.797 0.000 0.990 24 Y HN 0.174 nan 8.280 nan 0.000 0.537 25 K N 0.591 120.781 120.400 -0.350 0.000 2.057 25 K HA -0.117 4.203 4.320 0.000 0.000 0.207 25 K C 1.903 178.326 176.600 -0.294 0.000 1.049 25 K CA 1.806 57.921 56.287 -0.288 0.000 0.931 25 K CB -0.702 31.683 32.500 -0.192 0.000 0.714 25 K HN 0.458 nan 8.250 nan 0.000 0.440 26 L N -0.224 120.819 121.223 -0.300 0.000 2.093 26 L HA -0.160 4.180 4.340 0.000 0.000 0.208 26 L C 2.498 179.261 176.870 -0.178 0.000 1.085 26 L CA 1.640 56.360 54.840 -0.199 0.000 0.755 26 L CB -0.631 41.325 42.059 -0.173 0.000 0.904 26 L HN 0.419 nan 8.230 nan 0.000 0.435 27 H N 0.294 119.175 119.070 -0.315 0.000 2.321 27 H HA -0.230 4.326 4.556 0.000 0.000 0.300 27 H C 2.174 177.278 175.328 -0.375 0.000 1.087 27 H CA 2.134 57.980 56.048 -0.335 0.000 1.319 27 H CB 0.073 29.600 29.762 -0.391 0.000 1.379 27 H HN 0.281 nan 8.280 nan 0.000 0.501 28 E N -0.546 119.260 120.200 -0.658 0.000 2.110 28 E HA -0.159 4.192 4.350 0.000 0.000 0.193 28 E C 1.035 177.407 176.600 -0.380 0.000 0.988 28 E CA 1.336 57.370 56.400 -0.609 0.000 0.804 28 E CB 0.066 29.425 29.700 -0.567 0.000 0.745 28 E HN 0.580 nan 8.360 nan 0.000 0.458 29 D N -0.994 119.234 120.400 -0.286 0.000 2.347 29 D HA 0.048 4.688 4.640 0.000 0.000 0.213 29 D C 0.891 177.097 176.300 -0.156 0.000 0.985 29 D CA 0.968 54.859 54.000 -0.182 0.000 0.879 29 D CB 0.369 41.090 40.800 -0.132 0.000 0.919 29 D HN 0.337 nan 8.370 nan 0.000 0.526 30 G N 1.039 109.721 108.800 -0.197 0.000 2.225 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 30 G C -0.100 174.769 174.900 -0.051 0.000 1.060 30 G CA 0.042 45.062 45.100 -0.134 0.000 0.833 30 G HN 0.355 nan 8.290 nan 0.000 0.498 31 E N -0.496 119.685 120.200 -0.031 0.000 2.299 31 E HA 0.743 5.093 4.350 0.000 0.000 0.265 31 E C 0.179 176.835 176.600 0.093 0.000 0.911 31 E CA -0.317 56.098 56.400 0.026 0.000 0.789 31 E CB 1.976 31.685 29.700 0.015 0.000 1.246 31 E HN 0.431 nan 8.360 nan 0.000 0.427 32 T N -2.155 112.480 114.554 0.136 0.000 2.901 32 T HA 0.748 5.098 4.350 0.000 0.000 0.293 32 T C -0.450 174.394 174.700 0.240 0.000 1.084 32 T CA -0.804 61.434 62.100 0.231 0.000 1.008 32 T CB 1.345 70.342 68.868 0.215 0.000 1.170 32 T HN 0.369 nan 8.240 nan 0.000 0.509 33 V N -2.575 117.550 119.914 0.352 0.000 3.159 33 V HA 1.005 5.125 4.120 0.000 0.000 0.308 33 V C 0.345 176.665 176.094 0.376 0.000 1.190 33 V CA -0.192 62.284 62.300 0.293 0.000 1.037 33 V CB 0.785 32.761 31.823 0.255 0.000 1.060 33 V HN 2.289 nan 8.190 nan 0.000 0.437 34 G N 1.643 110.603 108.800 0.267 0.000 2.758 34 G HA2 0.027 3.987 3.960 0.000 0.000 0.686 34 G HA3 0.027 3.987 3.960 0.000 0.000 0.686 34 G C 0.609 175.637 174.900 0.213 0.000 1.389 34 G CA 0.449 45.755 45.100 0.344 0.000 0.845 34 G HN 2.419 nan 8.290 nan 0.000 0.572 35 S N -0.302 115.509 115.700 0.186 0.000 2.399 35 S HA -0.126 4.345 4.470 0.000 0.000 0.231 35 S C 1.502 176.117 174.600 0.024 0.000 1.022 35 S CA 1.917 60.175 58.200 0.096 0.000 0.983 35 S CB -0.113 63.145 63.200 0.096 0.000 0.803 35 S HN 0.729 nan 8.310 nan 0.000 0.480 36 N N 0.980 119.652 118.700 -0.046 0.000 2.313 36 N HA 0.303 5.043 4.740 0.000 0.000 0.207 36 N C -0.718 174.576 175.510 -0.361 0.000 1.141 36 N CA 0.216 53.103 53.050 -0.272 0.000 0.830 36 N CB 0.217 38.460 38.487 -0.407 0.000 1.008 36 N HN 0.213 nan 8.380 nan 0.000 0.481 37 S N 0.594 116.221 115.700 -0.122 0.000 3.527 37 S HA -0.226 4.244 4.470 0.000 0.000 0.409 37 S C -0.853 173.829 174.600 0.137 0.000 0.900 37 S CA 0.381 58.602 58.200 0.036 0.000 1.320 37 S CB -1.453 61.767 63.200 0.034 0.000 0.915 37 S HN 0.352 nan 8.310 nan 0.000 0.575 38 Y N 1.610 122.155 120.300 0.409 0.000 2.310 38 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 38 Y C -1.526 174.751 175.900 0.627 0.000 1.151 38 Y CA -2.177 56.211 58.100 0.480 0.000 1.195 38 Y CB 0.643 39.295 38.460 0.320 0.000 1.210 38 Y HN 0.156 nan 8.280 nan 0.000 0.483 39 P HA 0.188 nan 4.420 nan 0.000 0.282 39 P C -1.248 176.316 177.300 0.441 0.000 1.249 39 P CA -0.100 63.385 63.100 0.642 0.000 0.806 39 P CB 1.423 33.416 31.700 0.488 0.000 0.984 40 H N -1.214 118.100 119.070 0.406 0.000 2.946 40 H HA 0.517 5.073 4.556 0.000 0.000 0.365 40 H C -0.494 175.012 175.328 0.296 0.000 1.197 40 H CA -1.249 54.981 56.048 0.304 0.000 1.131 40 H CB 0.720 30.574 29.762 0.154 0.000 1.849 40 H HN 0.108 nan 8.280 nan 0.000 0.555 41 K N 0.885 121.543 120.400 0.429 0.000 2.511 41 K HA -0.029 4.291 4.320 0.000 0.000 0.280 41 K C -1.186 175.518 176.600 0.173 0.000 1.008 41 K CA 0.259 56.618 56.287 0.120 0.000 1.050 41 K CB 0.094 32.618 32.500 0.039 0.000 0.889 41 K HN 0.547 nan 8.250 nan 0.000 0.484 42 Y N 4.074 124.302 120.300 -0.121 0.000 2.385 42 Y HA 0.146 4.696 4.550 0.000 0.000 0.341 42 Y C 0.554 176.392 175.900 -0.103 0.000 0.965 42 Y CA -0.606 57.444 58.100 -0.084 0.000 1.180 42 Y CB 0.458 38.837 38.460 -0.135 0.000 1.139 42 Y HN 0.595 nan 8.280 nan 0.000 0.502 43 N N 3.747 122.023 118.700 -0.706 0.000 2.459 43 N HA -0.150 4.590 4.740 0.000 0.000 0.181 43 N C 0.099 175.170 175.510 -0.732 0.000 1.046 43 N CA 0.937 53.557 53.050 -0.716 0.000 0.904 43 N CB -0.190 37.696 38.487 -1.002 0.000 0.964 43 N HN 0.767 nan 8.380 nan 0.000 0.444 44 N N -0.270 117.731 118.700 -1.164 0.000 2.756 44 N HA -0.206 4.534 4.740 0.000 0.000 0.248 44 N C -0.063 175.221 175.510 -0.377 0.000 1.062 44 N CA 0.145 52.819 53.050 -0.627 0.000 0.696 44 N CB -1.597 36.849 38.487 -0.069 0.000 0.946 44 N HN 0.189 nan 8.380 nan 0.000 0.548 45 Y N 0.062 120.187 120.300 -0.293 0.000 2.274 45 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 45 Y C 2.048 177.824 175.900 -0.208 0.000 1.145 45 Y CA 1.427 59.420 58.100 -0.178 0.000 1.203 45 Y CB -0.194 38.199 38.460 -0.113 0.000 0.984 45 Y HN 0.297 nan 8.280 nan 0.000 0.533 46 E N -0.439 119.664 120.200 -0.161 0.000 2.333 46 E HA 0.025 4.375 4.350 0.000 0.000 0.198 46 E C 1.695 177.976 176.600 -0.532 0.000 1.007 46 E CA 0.866 57.004 56.400 -0.438 0.000 0.845 46 E CB -0.523 28.607 29.700 -0.950 0.000 0.766 46 E HN 0.416 nan 8.360 nan 0.000 0.507 47 G N 0.599 109.165 108.800 -0.390 0.000 2.314 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 47 G C -0.344 174.370 174.900 -0.310 0.000 1.059 47 G CA -0.158 44.780 45.100 -0.270 0.000 0.982 47 G HN 0.097 nan 8.290 nan 0.000 0.505 48 F N 0.215 119.961 119.950 -0.340 0.000 2.418 48 F HA 0.339 4.866 4.527 0.000 0.000 0.341 48 F C 0.871 176.293 175.800 -0.631 0.000 1.120 48 F CA -1.065 56.597 58.000 -0.563 0.000 1.232 48 F CB 0.717 39.110 39.000 -1.011 0.000 1.175 48 F HN 0.055 nan 8.300 nan 0.000 0.569 49 D N 3.182 123.467 120.400 -0.192 0.000 2.522 49 D HA 0.131 4.771 4.640 0.000 0.000 0.218 49 D C -0.510 175.768 176.300 -0.036 0.000 1.149 49 D CA -0.008 53.932 54.000 -0.099 0.000 0.981 49 D CB -0.453 40.344 40.800 -0.006 0.000 1.041 49 D HN 0.006 nan 8.370 nan 0.000 0.518 50 F N 0.487 120.471 119.950 0.056 0.000 2.412 50 F HA 0.107 4.634 4.527 0.000 0.000 0.348 50 F C 1.918 177.759 175.800 0.069 0.000 1.102 50 F CA -0.944 57.064 58.000 0.014 0.000 1.196 50 F CB 1.139 40.087 39.000 -0.088 0.000 1.144 50 F HN 0.047 nan 8.300 nan 0.000 0.541 51 S N 0.621 116.477 115.700 0.259 0.000 2.522 51 S HA 0.066 4.536 4.470 0.000 0.000 0.227 51 S C 0.420 175.109 174.600 0.149 0.000 0.986 51 S CA 0.178 58.472 58.200 0.158 0.000 0.929 51 S CB -0.300 62.962 63.200 0.103 0.000 0.769 51 S HN 0.417 nan 8.310 nan 0.000 0.529 52 V N -0.048 119.982 119.914 0.194 0.000 2.919 52 V HA 0.800 4.920 4.120 0.000 0.000 0.316 52 V C 0.045 176.296 176.094 0.262 0.000 1.077 52 V CA -1.247 61.155 62.300 0.170 0.000 0.977 52 V CB 1.711 33.605 31.823 0.117 0.000 1.039 52 V HN 0.190 nan 8.190 nan 0.000 0.441 53 S N 2.222 118.000 115.700 0.129 0.000 2.617 53 S HA 0.580 5.050 4.470 0.000 0.000 0.269 53 S C 0.405 174.841 174.600 -0.274 0.000 1.292 53 S CA 0.046 58.261 58.200 0.025 0.000 1.010 53 S CB 1.041 64.237 63.200 -0.006 0.000 0.944 53 S HN 1.792 nan 8.310 nan 0.000 0.536 54 S N 1.175 116.537 115.700 -0.563 0.000 2.634 54 S HA 0.511 4.981 4.470 0.000 0.000 0.261 54 S C -2.333 172.003 174.600 -0.440 0.000 1.271 54 S CA -1.088 56.512 58.200 -1.001 0.000 0.985 54 S CB -0.784 61.928 63.200 -0.814 0.000 0.968 54 S HN 0.804 nan 8.310 nan 0.000 0.568 55 P HA 0.253 nan 4.420 nan 0.000 0.272 55 P C -1.391 175.473 177.300 -0.727 0.000 1.223 55 P CA -0.160 62.615 63.100 -0.542 0.000 0.784 55 P CB 0.094 31.573 31.700 -0.368 0.000 0.923 56 Y N 0.217 120.240 120.300 -0.461 0.000 2.487 56 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 56 Y C 0.020 175.413 175.900 -0.844 0.000 1.076 56 Y CA -0.311 57.508 58.100 -0.468 0.000 1.115 56 Y CB 1.449 39.847 38.460 -0.103 0.000 1.235 56 Y HN 0.272 nan 8.280 nan 0.000 0.468 57 Y N -0.006 120.088 120.300 -0.344 0.000 2.442 57 Y HA 0.392 4.942 4.550 0.000 0.000 0.344 57 Y C -0.404 175.111 175.900 -0.642 0.000 0.976 57 Y CA -1.501 56.269 58.100 -0.551 0.000 1.040 57 Y CB 1.885 39.787 38.460 -0.930 0.000 1.228 57 Y HN 0.555 nan 8.280 nan 0.000 0.451 58 E N 3.029 123.095 120.200 -0.224 0.000 2.202 58 E HA 0.423 4.774 4.350 0.000 0.000 0.272 58 E C -1.425 175.204 176.600 0.049 0.000 0.951 58 E CA -0.847 55.425 56.400 -0.214 0.000 0.813 58 E CB 2.674 32.232 29.700 -0.238 0.000 1.151 58 E HN 0.706 nan 8.360 nan 0.000 0.398 59 W N 3.485 124.669 121.300 -0.194 0.000 3.274 59 W HA 0.332 4.992 4.660 0.000 0.000 0.327 59 W C -3.132 173.169 176.519 -0.363 0.000 1.172 59 W CA -2.366 54.878 57.345 -0.168 0.000 1.217 59 W CB 2.065 31.616 29.460 0.151 0.000 1.376 59 W HN 0.429 nan 8.180 nan 0.000 0.507 60 P HA 0.217 nan 4.420 nan 0.000 0.271 60 P C -0.693 176.163 177.300 -0.740 0.000 1.218 60 P CA 0.234 62.724 63.100 -1.016 0.000 0.780 60 P CB 1.285 32.097 31.700 -1.480 0.000 0.901 61 I N 3.075 123.378 120.570 -0.444 0.000 2.436 61 I HA 0.338 4.508 4.170 0.000 0.000 0.289 61 I C -1.212 174.799 176.117 -0.175 0.000 1.010 61 I CA -1.077 60.025 61.300 -0.330 0.000 1.098 61 I CB 0.838 38.528 38.000 -0.517 0.000 1.266 61 I HN 0.103 nan 8.210 nan 0.000 0.434 62 L N 6.614 127.817 121.223 -0.034 0.000 2.307 62 L HA 0.369 4.709 4.340 0.000 0.000 0.282 62 L C 1.482 178.501 176.870 0.247 0.000 1.051 62 L CA -0.440 54.456 54.840 0.092 0.000 0.804 62 L CB 1.843 43.945 42.059 0.073 0.000 1.197 62 L HN 0.765 nan 8.230 nan 0.000 0.431 63 S N -0.231 115.607 115.700 0.231 0.000 2.419 63 S HA -0.183 4.287 4.470 0.000 0.000 0.233 63 S C 1.849 176.500 174.600 0.085 0.000 1.016 63 S CA 1.086 59.369 58.200 0.139 0.000 0.974 63 S CB -0.345 62.866 63.200 0.017 0.000 0.786 63 S HN 0.820 nan 8.310 nan 0.000 0.492 64 S N 1.015 116.764 115.700 0.082 0.000 2.423 64 S HA 0.301 4.771 4.470 0.000 0.000 0.231 64 S C 1.838 176.478 174.600 0.068 0.000 1.014 64 S CA 0.954 59.189 58.200 0.058 0.000 0.965 64 S CB -0.941 62.288 63.200 0.049 0.000 0.785 64 S HN 1.544 nan 8.310 nan 0.000 0.495 65 G N 0.620 109.479 108.800 0.099 0.000 2.201 65 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 65 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 65 G C -0.473 174.474 174.900 0.078 0.000 0.994 65 G CA -0.012 45.145 45.100 0.095 0.000 0.644 65 G HN 0.528 nan 8.290 nan 0.000 0.508 66 D N 0.495 120.938 120.400 0.071 0.000 2.339 66 D HA 0.468 5.108 4.640 0.000 0.000 0.245 66 D C 0.712 177.061 176.300 0.082 0.000 1.115 66 D CA -0.119 53.919 54.000 0.064 0.000 0.917 66 D CB 1.959 42.788 40.800 0.049 0.000 1.192 66 D HN 0.104 nan 8.370 nan 0.000 0.428 67 V N 2.359 122.330 119.914 0.094 0.000 2.583 67 V HA -0.031 4.089 4.120 0.000 0.000 0.287 67 V C 0.054 176.239 176.094 0.151 0.000 1.051 67 V CA -0.576 61.818 62.300 0.156 0.000 1.010 67 V CB 0.524 32.453 31.823 0.176 0.000 0.988 67 V HN 0.393 nan 8.190 nan 0.000 0.478 68 Y N 4.268 124.568 120.300 -0.000 0.000 2.610 68 Y HA 0.165 4.715 4.550 0.000 0.000 0.332 68 Y C 1.210 177.128 175.900 0.030 0.000 1.201 68 Y CA 0.729 58.729 58.100 -0.166 0.000 1.465 68 Y CB 0.972 39.013 38.460 -0.700 0.000 1.283 68 Y HN 0.712 nan 8.280 nan 0.000 0.563 69 S N 2.148 117.465 115.700 -0.638 0.000 3.031 69 S HA 0.431 4.901 4.470 0.000 0.000 0.253 69 S C 0.731 175.046 174.600 -0.476 0.000 0.996 69 S CA -0.038 57.954 58.200 -0.348 0.000 1.098 69 S CB 0.144 63.270 63.200 -0.123 0.000 1.042 69 S HN 1.533 nan 8.310 nan 0.000 0.593 70 G N 0.090 108.253 108.800 -1.062 0.000 2.260 70 G HA2 -0.003 3.957 3.960 0.000 0.000 0.179 70 G HA3 -0.003 3.957 3.960 0.000 0.000 0.179 70 G C 0.639 175.386 174.900 -0.256 0.000 1.002 70 G CA -0.053 44.772 45.100 -0.458 0.000 0.677 70 G HN 0.983 nan 8.290 nan 0.000 0.486 71 G N 0.343 108.931 108.800 -0.353 0.000 2.624 71 G HA2 0.443 4.403 3.960 0.000 0.000 0.217 71 G HA3 0.443 4.403 3.960 0.000 0.000 0.217 71 G C 0.523 175.544 174.900 0.203 0.000 1.506 71 G CA 0.779 45.859 45.100 -0.033 0.000 1.072 71 G HN 0.994 nan 8.290 nan 0.000 0.568 72 S N 1.408 117.212 115.700 0.174 0.000 2.488 72 S HA 0.264 4.734 4.470 0.000 0.000 0.278 72 S C -0.479 174.261 174.600 0.233 0.000 1.259 72 S CA -0.979 57.332 58.200 0.185 0.000 1.061 72 S CB 1.125 64.387 63.200 0.104 0.000 0.910 72 S HN 0.383 nan 8.310 nan 0.000 0.491 73 P HA 0.112 nan 4.420 nan 0.000 0.221 73 P C 0.946 178.166 177.300 -0.133 0.000 1.150 73 P CA 1.050 64.040 63.100 -0.184 0.000 0.800 73 P CB -0.488 31.086 31.700 -0.211 0.000 0.787 74 G N 0.076 108.875 108.800 -0.001 0.000 2.693 74 G HA2 -0.108 3.853 3.960 0.000 0.000 0.226 74 G HA3 -0.108 3.853 3.960 0.000 0.000 0.226 74 G C 0.805 175.746 174.900 0.068 0.000 1.354 74 G CA 0.033 45.148 45.100 0.026 0.000 0.873 74 G HN 0.413 nan 8.290 nan 0.000 0.562 75 A N -0.918 121.965 122.820 0.105 0.000 2.169 75 A HA 0.431 4.751 4.320 0.000 0.000 0.210 75 A C 0.706 178.401 177.584 0.185 0.000 1.168 75 A CA 1.522 53.683 52.037 0.206 0.000 0.813 75 A CB 0.078 19.186 19.000 0.180 0.000 0.861 75 A HN 0.647 nan 8.150 nan 0.000 0.481 76 D N 0.789 121.237 120.400 0.081 0.000 2.175 76 D HA 0.539 5.179 4.640 0.000 0.000 0.248 76 D C -0.112 176.097 176.300 -0.151 0.000 1.047 76 D CA 0.006 54.011 54.000 0.008 0.000 0.883 76 D CB 0.998 41.839 40.800 0.067 0.000 1.180 76 D HN 0.066 nan 8.370 nan 0.000 0.438 77 R N 0.378 120.745 120.500 -0.222 0.000 2.698 77 R HA 0.495 4.836 4.340 0.000 0.000 0.275 77 R C -0.774 175.307 176.300 -0.365 0.000 1.001 77 R CA -0.970 54.931 56.100 -0.330 0.000 0.896 77 R CB 1.785 31.851 30.300 -0.390 0.000 1.218 77 R HN 0.335 nan 8.270 nan 0.000 0.462 78 V N -0.996 118.752 119.914 -0.277 0.000 2.547 78 V HA 0.722 4.842 4.120 0.000 0.000 0.299 78 V C -0.054 175.907 176.094 -0.221 0.000 1.040 78 V CA -0.793 61.357 62.300 -0.249 0.000 0.913 78 V CB 1.947 33.703 31.823 -0.112 0.000 0.992 78 V HN 0.357 nan 8.190 nan 0.000 0.449 79 V N 5.918 125.621 119.914 -0.352 0.000 2.448 79 V HA 0.686 4.806 4.120 0.000 0.000 0.295 79 V C -0.321 175.604 176.094 -0.281 0.000 1.025 79 V CA -0.281 61.742 62.300 -0.462 0.000 0.859 79 V CB 0.948 32.291 31.823 -0.800 0.000 0.988 79 V HN 0.985 nan 8.190 nan 0.000 0.431 80 F N 2.843 122.712 119.950 -0.136 0.000 2.620 80 F HA 0.876 5.403 4.527 0.000 0.000 0.320 80 F C -0.235 175.631 175.800 0.110 0.000 1.069 80 F CA -1.085 56.877 58.000 -0.063 0.000 0.953 80 F CB 1.347 40.309 39.000 -0.065 0.000 1.322 80 F HN 0.489 nan 8.300 nan 0.000 0.479 81 N N -0.272 118.601 118.700 0.289 0.000 2.776 81 N HA 0.254 4.995 4.740 0.000 0.000 0.319 81 N C 0.488 176.229 175.510 0.386 0.000 1.316 81 N CA -0.391 52.798 53.050 0.232 0.000 0.890 81 N CB 0.198 38.741 38.487 0.095 0.000 1.165 81 N HN 0.759 nan 8.380 nan 0.000 0.596 82 E N -0.660 119.724 120.200 0.307 0.000 2.153 82 E HA -0.077 4.273 4.350 0.000 0.000 0.194 82 E C 0.291 177.097 176.600 0.344 0.000 0.988 82 E CA 1.397 58.029 56.400 0.386 0.000 0.811 82 E CB -0.464 29.401 29.700 0.275 0.000 0.746 82 E HN 0.694 nan 8.360 nan 0.000 0.466 83 N N 0.152 118.948 118.700 0.161 0.000 2.314 83 N HA 0.011 4.751 4.740 0.000 0.000 0.200 83 N C -0.255 175.147 175.510 -0.180 0.000 1.135 83 N CA 0.259 53.330 53.050 0.036 0.000 0.835 83 N CB 0.187 38.685 38.487 0.018 0.000 0.989 83 N HN 0.056 nan 8.380 nan 0.000 0.478 84 N N 1.324 119.838 118.700 -0.310 0.000 2.747 84 N HA -0.213 4.527 4.740 0.000 0.000 0.249 84 N C -1.220 174.121 175.510 -0.282 0.000 1.107 84 N CA 0.707 53.361 53.050 -0.661 0.000 0.707 84 N CB -1.133 36.532 38.487 -1.369 0.000 1.054 84 N HN 0.437 nan 8.380 nan 0.000 0.555 85 Q N 0.119 119.866 119.800 -0.089 0.000 2.243 85 Q HA 0.388 4.728 4.340 0.000 0.000 0.252 85 Q C -0.107 175.880 176.000 -0.021 0.000 0.909 85 Q CA -0.930 54.841 55.803 -0.053 0.000 0.922 85 Q CB 1.424 30.154 28.738 -0.013 0.000 1.215 85 Q HN 0.328 nan 8.270 nan 0.000 0.427 86 L N 2.265 123.451 121.223 -0.061 0.000 2.369 86 L HA 0.201 4.541 4.340 0.000 0.000 0.279 86 L C 0.422 177.187 176.870 -0.174 0.000 1.108 86 L CA 0.608 55.389 54.840 -0.099 0.000 0.852 86 L CB 0.531 42.526 42.059 -0.106 0.000 1.169 86 L HN 0.834 nan 8.230 nan 0.000 0.452 87 A N 3.900 126.515 122.820 -0.342 0.000 1.878 87 A HA 0.618 4.938 4.320 0.000 0.000 0.213 87 A C 0.987 178.103 177.584 -0.780 0.000 1.192 87 A CA 0.967 52.576 52.037 -0.714 0.000 0.619 87 A CB -0.569 17.634 19.000 -1.328 0.000 0.837 87 A HN 0.944 nan 8.150 nan 0.000 0.446 88 G N -2.809 105.571 108.800 -0.699 0.000 2.349 88 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 88 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 88 G C -1.865 172.757 174.900 -0.464 0.000 1.380 88 G CA -0.004 44.826 45.100 -0.450 0.000 0.811 88 G HN 0.536 nan 8.290 nan 0.000 0.519 89 V N 1.334 121.010 119.914 -0.397 0.000 2.407 89 V HA 0.654 4.774 4.120 0.000 0.000 0.291 89 V C 0.314 176.217 176.094 -0.319 0.000 1.018 89 V CA -0.537 61.502 62.300 -0.435 0.000 0.842 89 V CB 0.797 32.252 31.823 -0.612 0.000 0.996 89 V HN 0.864 nan 8.190 nan 0.000 0.426 90 I N 1.602 121.957 120.570 -0.358 0.000 3.067 90 I HA 0.973 5.143 4.170 0.000 0.000 0.312 90 I C -0.422 175.642 176.117 -0.090 0.000 1.073 90 I CA -0.523 60.612 61.300 -0.274 0.000 1.016 90 I CB 2.653 40.367 38.000 -0.477 0.000 1.227 90 I HN 0.559 nan 8.210 nan 0.000 0.456 91 T N -0.574 114.064 114.554 0.141 0.000 2.889 91 T HA 0.379 4.729 4.350 0.000 0.000 0.315 91 T C 0.100 174.970 174.700 0.283 0.000 1.291 91 T CA -0.394 61.843 62.100 0.229 0.000 1.028 91 T CB 1.336 70.294 68.868 0.151 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.561 120.752 119.070 0.202 0.000 2.482 92 H HA 0.150 4.706 4.556 0.000 0.000 0.286 92 H C 0.775 176.121 175.328 0.031 0.000 1.017 92 H CA 0.779 56.816 56.048 -0.019 0.000 1.322 92 H CB 0.064 29.754 29.762 -0.120 0.000 1.426 92 H HN 0.507 nan 8.280 nan 0.000 0.546 93 T N 0.422 115.085 114.554 0.182 0.000 2.829 93 T HA 0.239 4.589 4.350 0.000 0.000 0.293 93 T C 1.256 176.019 174.700 0.105 0.000 0.970 93 T CA 0.968 63.138 62.100 0.118 0.000 1.168 93 T CB 0.474 69.402 68.868 0.100 0.000 0.911 93 T HN 0.649 nan 8.240 nan 0.000 0.535 94 G N 1.975 110.824 108.800 0.081 0.000 2.195 94 G HA2 -0.058 3.902 3.960 0.000 0.000 0.246 94 G HA3 -0.058 3.902 3.960 0.000 0.000 0.246 94 G C 0.220 175.168 174.900 0.080 0.000 0.984 94 G CA -0.059 45.086 45.100 0.074 0.000 0.633 94 G HN 1.129 nan 8.290 nan 0.000 0.525 95 A N -0.030 122.846 122.820 0.094 0.000 2.281 95 A HA 0.906 5.226 4.320 0.000 0.000 0.329 95 A C 0.629 178.249 177.584 0.060 0.000 1.122 95 A CA 0.757 52.850 52.037 0.093 0.000 0.850 95 A CB 1.067 20.144 19.000 0.128 0.000 1.207 95 A HN 1.811 nan 8.150 nan 0.000 0.495 96 S N -0.220 115.508 115.700 0.047 0.000 2.617 96 S HA 0.708 5.178 4.470 0.000 0.000 0.283 96 S C 0.854 175.460 174.600 0.010 0.000 1.189 96 S CA 0.071 58.285 58.200 0.022 0.000 1.036 96 S CB 0.861 64.071 63.200 0.017 0.000 1.014 96 S HN 2.616 nan 8.310 nan 0.000 0.522 97 G N 2.249 111.042 108.800 -0.012 0.000 2.614 97 G HA2 -0.339 3.621 3.960 0.000 0.000 0.303 97 G HA3 -0.339 3.621 3.960 0.000 0.000 0.303 97 G C 0.246 175.113 174.900 -0.056 0.000 1.270 97 G CA 0.445 45.527 45.100 -0.030 0.000 0.988 97 G HN 0.863 nan 8.290 nan 0.000 0.551 98 N N 1.913 120.585 118.700 -0.047 0.000 2.295 98 N HA 0.066 4.806 4.740 0.000 0.000 0.221 98 N C 0.160 175.675 175.510 0.009 0.000 1.129 98 N CA -0.286 52.724 53.050 -0.066 0.000 0.836 98 N CB -0.135 38.334 38.487 -0.029 0.000 1.040 98 N HN 0.344 nan 8.380 nan 0.000 0.494 99 N N 0.290 119.006 118.700 0.027 0.000 2.379 99 N HA 0.290 5.030 4.740 0.000 0.000 0.260 99 N C -0.615 174.874 175.510 -0.036 0.000 1.254 99 N CA 0.381 53.465 53.050 0.057 0.000 0.958 99 N CB 0.545 39.085 38.487 0.088 0.000 1.208 99 N HN -0.077 nan 8.380 nan 0.000 0.532 100 F N -0.758 119.314 119.950 0.203 0.000 2.577 100 F HA 0.510 5.037 4.527 0.000 0.000 0.318 100 F C 0.115 176.098 175.800 0.304 0.000 1.065 100 F CA -0.908 57.203 58.000 0.184 0.000 0.929 100 F CB 1.516 40.653 39.000 0.229 0.000 1.237 100 F HN 0.110 nan 8.300 nan 0.000 0.468 101 V N -2.085 118.116 119.914 0.478 0.000 2.962 101 V HA 0.953 5.073 4.120 0.000 0.000 0.313 101 V C -0.453 175.757 176.094 0.194 0.000 1.099 101 V CA -1.051 61.478 62.300 0.382 0.000 0.971 101 V CB 0.730 32.687 31.823 0.224 0.000 1.028 101 V HN 0.899 nan 8.190 nan 0.000 0.430 102 E N 0.678 120.884 120.200 0.011 0.000 2.354 102 E HA 0.473 4.823 4.350 0.000 0.000 0.269 102 E C -0.067 176.513 176.600 -0.034 0.000 1.036 102 E CA -0.181 56.097 56.400 -0.204 0.000 0.876 102 E CB 0.805 30.291 29.700 -0.355 0.000 1.009 102 E HN 1.098 nan 8.360 nan 0.000 0.416 103 c N 2.591 121.182 118.600 -0.014 0.000 2.601 103 c HA 0.656 5.226 4.570 0.000 0.000 0.409 103 c C 1.349 175.500 174.090 0.101 0.000 1.293 103 c CA 0.008 56.384 56.329 0.079 0.000 2.101 103 c CB 0.044 42.634 42.510 0.134 0.000 2.639 103 c HN 0.927 nan 8.230 nan 0.000 0.592 104 T N 0.000 114.603 114.554 0.081 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.121 62.100 0.036 0.000 1.349 104 T CB 0.000 68.879 68.868 0.018 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658