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 6rnt_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 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 2 c N 1.106 119.689 118.600 -0.030 0.000 2.358 2 c HA 0.547 5.122 4.570 0.008 0.000 0.342 2 c C 1.137 175.201 174.090 -0.044 0.000 1.234 2 c CA -0.379 55.939 56.329 -0.018 0.000 1.969 2 c CB 0.811 43.309 42.510 -0.019 0.000 2.346 2 c HN 0.893 nan 8.230 nan 0.000 0.525 3 D N -0.197 120.183 120.400 -0.032 0.000 2.249 3 D HA 0.042 4.687 4.640 0.008 0.000 0.205 3 D C -0.452 175.576 176.300 -0.453 0.000 0.962 3 D CA 1.495 55.366 54.000 -0.216 0.000 0.860 3 D CB 0.244 40.958 40.800 -0.143 0.000 0.955 3 D HN 0.672 nan 8.370 nan 0.000 0.505 4 Y N -0.725 119.615 120.300 0.066 0.000 2.433 4 Y HA 0.282 4.835 4.550 0.006 0.000 0.337 4 Y C -0.319 175.639 175.900 0.096 0.000 1.026 4 Y CA -0.817 57.333 58.100 0.084 0.000 1.037 4 Y CB 2.195 40.732 38.460 0.128 0.000 1.245 4 Y HN -0.432 nan 8.280 nan 0.000 0.443 5 T N 2.527 117.194 114.554 0.188 0.000 2.786 5 T HA 0.356 4.711 4.350 0.008 0.000 0.283 5 T C -0.928 173.841 174.700 0.116 0.000 0.992 5 T CA -0.408 61.748 62.100 0.094 0.000 0.954 5 T CB 0.290 69.173 68.868 0.025 0.000 0.934 5 T HN 0.658 nan 8.240 nan 0.000 0.440 6 c N 4.318 122.989 118.600 0.117 0.000 2.242 6 c HA 0.746 5.321 4.570 0.008 0.000 0.317 6 c C 1.595 175.726 174.090 0.069 0.000 1.087 6 c CA 0.009 56.413 56.329 0.126 0.000 1.535 6 c CB -1.169 41.482 42.510 0.234 0.000 1.893 6 c HN 1.292 nan 8.230 nan 0.000 0.426 7 G N 3.802 112.631 108.800 0.049 0.000 2.557 7 G HA2 -0.273 3.692 3.960 0.008 0.000 0.292 7 G HA3 -0.273 3.692 3.960 0.008 0.000 0.292 7 G C 1.023 175.927 174.900 0.007 0.000 1.162 7 G CA 0.535 45.655 45.100 0.032 0.000 0.964 7 G HN 0.609 nan 8.290 nan 0.000 0.541 8 S N 1.844 117.542 115.700 -0.004 0.000 2.540 8 S HA 0.232 4.708 4.470 0.008 0.000 0.218 8 S C 0.554 175.110 174.600 -0.072 0.000 0.977 8 S CA 0.007 58.190 58.200 -0.028 0.000 0.918 8 S CB 0.085 63.273 63.200 -0.021 0.000 0.806 8 S HN 0.561 nan 8.310 nan 0.000 0.496 9 N N 1.492 120.134 118.700 -0.096 0.000 2.514 9 N HA 0.253 4.998 4.740 0.008 0.000 0.277 9 N C -0.873 174.396 175.510 -0.401 0.000 1.126 9 N CA -0.149 52.745 53.050 -0.261 0.000 0.978 9 N CB 1.119 39.475 38.487 -0.219 0.000 1.106 9 N HN 0.145 nan 8.380 nan 0.000 0.461 10 c N 3.840 122.129 118.600 -0.517 0.000 2.322 10 c HA 0.605 5.180 4.570 0.008 0.000 0.324 10 c C -1.220 172.534 174.090 -0.560 0.000 1.284 10 c CA -0.540 55.562 56.329 -0.378 0.000 1.606 10 c CB -1.189 41.200 42.510 -0.201 0.000 2.251 10 c HN 0.612 nan 8.230 nan 0.000 0.502 11 Y N 3.264 123.611 120.300 0.079 0.000 2.462 11 Y HA 0.542 5.094 4.550 0.004 0.000 0.346 11 Y C 0.701 176.677 175.900 0.126 0.000 0.976 11 Y CA -0.390 57.768 58.100 0.096 0.000 1.044 11 Y CB 1.954 40.478 38.460 0.107 0.000 1.230 11 Y HN 0.758 nan 8.280 nan 0.000 0.455 12 S N -0.371 115.491 115.700 0.270 0.000 2.693 12 S HA 0.299 4.774 4.470 0.008 0.000 0.276 12 S C 0.821 175.557 174.600 0.226 0.000 1.192 12 S CA -0.440 57.870 58.200 0.184 0.000 0.994 12 S CB 1.459 64.724 63.200 0.109 0.000 1.012 12 S HN 0.613 nan 8.310 nan 0.000 0.550 13 S N 1.385 117.189 115.700 0.173 0.000 2.400 13 S HA -0.137 4.338 4.470 0.008 0.000 0.232 13 S C 2.216 176.879 174.600 0.106 0.000 1.025 13 S CA 1.483 59.786 58.200 0.172 0.000 0.993 13 S CB -0.803 62.462 63.200 0.108 0.000 0.808 13 S HN 0.901 nan 8.310 nan 0.000 0.478 14 S N 2.197 117.946 115.700 0.082 0.000 2.382 14 S HA -0.153 4.322 4.470 0.008 0.000 0.228 14 S C 1.376 176.011 174.600 0.058 0.000 1.027 14 S CA 1.168 59.401 58.200 0.056 0.000 0.991 14 S CB -0.542 62.687 63.200 0.048 0.000 0.823 14 S HN 0.366 nan 8.310 nan 0.000 0.469 15 D N 1.472 121.929 120.400 0.094 0.000 2.144 15 D HA -0.031 4.615 4.640 0.008 0.000 0.199 15 D C 2.136 178.446 176.300 0.016 0.000 0.984 15 D CA 0.976 55.033 54.000 0.096 0.000 0.834 15 D CB -0.383 40.546 40.800 0.215 0.000 0.955 15 D HN 0.336 nan 8.370 nan 0.000 0.465 16 V N 0.837 120.748 119.914 -0.005 0.000 2.270 16 V HA -0.202 3.923 4.120 0.008 0.000 0.245 16 V C 2.549 178.605 176.094 -0.064 0.000 1.043 16 V CA 1.585 63.821 62.300 -0.107 0.000 1.014 16 V CB -0.580 31.139 31.823 -0.174 0.000 0.645 16 V HN 0.125 nan 8.190 nan 0.000 0.447 17 S N -0.134 115.550 115.700 -0.027 0.000 2.383 17 S HA -0.213 4.262 4.470 0.008 0.000 0.229 17 S C 2.062 176.637 174.600 -0.043 0.000 1.030 17 S CA 2.029 60.205 58.200 -0.040 0.000 1.002 17 S CB -0.428 62.760 63.200 -0.021 0.000 0.829 17 S HN 0.715 nan 8.310 nan 0.000 0.467 18 T N 2.197 116.744 114.554 -0.012 0.000 2.737 18 T HA 0.017 4.372 4.350 0.008 0.000 0.265 18 T C 2.170 176.877 174.700 0.013 0.000 1.038 18 T CA 1.180 63.281 62.100 0.000 0.000 1.144 18 T CB -0.474 68.412 68.868 0.031 0.000 0.866 18 T HN 0.459 nan 8.240 nan 0.000 0.434 19 A N 1.190 124.040 122.820 0.050 0.000 1.898 19 A HA -0.137 4.188 4.320 0.008 0.000 0.216 19 A C 2.288 179.897 177.584 0.041 0.000 1.181 19 A CA 1.746 53.891 52.037 0.179 0.000 0.620 19 A CB -0.730 18.374 19.000 0.172 0.000 0.819 19 A HN 0.551 nan 8.150 nan 0.000 0.442 20 Q N -0.455 119.317 119.800 -0.047 0.000 2.084 20 Q HA -0.141 4.204 4.340 0.008 0.000 0.202 20 Q C 2.194 177.970 176.000 -0.373 0.000 0.978 20 Q CA 1.614 57.297 55.803 -0.200 0.000 0.844 20 Q CB -0.360 28.274 28.738 -0.174 0.000 0.898 20 Q HN 0.596 nan 8.270 nan 0.000 0.426 21 A N 0.813 123.491 122.820 -0.235 0.000 1.908 21 A HA -0.179 4.146 4.320 0.008 0.000 0.218 21 A C 2.278 179.700 177.584 -0.270 0.000 1.181 21 A CA 1.880 53.784 52.037 -0.222 0.000 0.627 21 A CB -1.046 17.875 19.000 -0.133 0.000 0.818 21 A HN 0.576 nan 8.150 nan 0.000 0.445 22 A N -0.635 122.006 122.820 -0.299 0.000 1.877 22 A HA 0.145 4.470 4.320 0.008 0.000 0.216 22 A C 2.444 179.572 177.584 -0.760 0.000 1.186 22 A CA 1.949 53.757 52.037 -0.381 0.000 0.620 22 A CB -1.412 17.475 19.000 -0.189 0.000 0.822 22 A HN 0.746 nan 8.150 nan 0.000 0.443 23 G N -2.092 105.992 108.800 -1.193 0.000 2.402 23 G HA2 -0.250 3.715 3.960 0.008 0.000 0.216 23 G HA3 -0.250 3.715 3.960 0.008 0.000 0.216 23 G C 1.559 176.092 174.900 -0.611 0.000 1.162 23 G CA 1.184 45.500 45.100 -1.305 0.000 0.777 23 G HN 0.534 nan 8.290 nan 0.000 0.539 24 Y N 1.365 121.152 120.300 -0.856 0.000 2.224 24 Y HA -0.106 4.449 4.550 0.008 0.000 0.289 24 Y C 2.756 178.481 175.900 -0.291 0.000 1.146 24 Y CA 2.030 59.745 58.100 -0.641 0.000 1.182 24 Y CB 0.053 38.077 38.460 -0.728 0.000 0.983 24 Y HN 0.175 nan 8.280 nan 0.000 0.524 25 K N 0.511 120.757 120.400 -0.258 0.000 2.057 25 K HA -0.133 4.193 4.320 0.008 0.000 0.206 25 K C 1.781 178.239 176.600 -0.236 0.000 1.050 25 K CA 1.744 57.910 56.287 -0.201 0.000 0.935 25 K CB -0.752 31.654 32.500 -0.157 0.000 0.715 25 K HN 0.399 nan 8.250 nan 0.000 0.439 26 L N -0.076 120.991 121.223 -0.260 0.000 2.046 26 L HA -0.152 4.193 4.340 0.008 0.000 0.208 26 L C 2.473 179.244 176.870 -0.166 0.000 1.077 26 L CA 1.830 56.569 54.840 -0.169 0.000 0.747 26 L CB -0.693 41.283 42.059 -0.138 0.000 0.896 26 L HN 0.389 nan 8.230 nan 0.000 0.432 27 H N 0.274 119.154 119.070 -0.317 0.000 2.319 27 H HA -0.195 4.367 4.556 0.010 0.000 0.299 27 H C 2.118 177.209 175.328 -0.395 0.000 1.092 27 H CA 2.107 57.920 56.048 -0.392 0.000 1.302 27 H CB 0.045 29.481 29.762 -0.544 0.000 1.373 27 H HN 0.350 nan 8.280 nan 0.000 0.497 28 E N -0.496 119.346 120.200 -0.597 0.000 2.110 28 E HA -0.150 4.205 4.350 0.008 0.000 0.193 28 E C 1.352 177.775 176.600 -0.294 0.000 0.988 28 E CA 1.181 57.308 56.400 -0.455 0.000 0.804 28 E CB 0.058 29.587 29.700 -0.285 0.000 0.745 28 E HN 0.618 nan 8.360 nan 0.000 0.458 29 D N -0.757 119.509 120.400 -0.224 0.000 2.347 29 D HA 0.011 4.656 4.640 0.008 0.000 0.215 29 D C 0.967 177.192 176.300 -0.124 0.000 0.976 29 D CA 0.908 54.824 54.000 -0.140 0.000 0.884 29 D CB 0.247 40.984 40.800 -0.104 0.000 0.915 29 D HN 0.284 nan 8.370 nan 0.000 0.526 30 G N 1.096 109.794 108.800 -0.169 0.000 2.225 30 G HA2 -0.276 3.689 3.960 0.008 0.000 0.264 30 G HA3 -0.276 3.689 3.960 0.008 0.000 0.264 30 G C 0.092 174.966 174.900 -0.043 0.000 1.060 30 G CA 0.472 45.505 45.100 -0.112 0.000 0.833 30 G HN 0.334 nan 8.290 nan 0.000 0.498 31 E N -0.842 119.341 120.200 -0.029 0.000 2.359 31 E HA 0.878 5.233 4.350 0.008 0.000 0.266 31 E C 0.018 176.673 176.600 0.092 0.000 0.920 31 E CA -0.209 56.206 56.400 0.025 0.000 0.788 31 E CB 1.757 31.464 29.700 0.011 0.000 1.279 31 E HN 0.127 nan 8.360 nan 0.000 0.438 32 T N 0.305 114.937 114.554 0.130 0.000 2.841 32 T HA 0.675 5.030 4.350 0.008 0.000 0.296 32 T C -1.334 173.509 174.700 0.238 0.000 1.166 32 T CA -0.294 61.943 62.100 0.228 0.000 1.007 32 T CB 1.245 70.223 68.868 0.182 0.000 1.253 32 T HN 0.535 nan 8.240 nan 0.000 0.511 33 V N -1.430 118.698 119.914 0.357 0.000 2.925 33 V HA 1.050 5.175 4.120 0.008 0.000 0.311 33 V C -0.166 176.157 176.094 0.383 0.000 1.104 33 V CA -0.025 62.462 62.300 0.313 0.000 0.954 33 V CB 0.975 32.967 31.823 0.281 0.000 1.022 33 V HN 1.629 nan 8.190 nan 0.000 0.427 34 G N 2.214 111.164 108.800 0.249 0.000 2.675 34 G HA2 -0.011 3.954 3.960 0.008 0.000 0.686 34 G HA3 -0.011 3.954 3.960 0.008 0.000 0.686 34 G C 0.253 175.279 174.900 0.211 0.000 1.215 34 G CA -0.051 45.243 45.100 0.323 0.000 0.777 34 G HN 1.501 nan 8.290 nan 0.000 0.638 35 S N 0.194 116.005 115.700 0.185 0.000 2.400 35 S HA -0.120 4.355 4.470 0.008 0.000 0.232 35 S C 1.833 176.473 174.600 0.067 0.000 1.025 35 S CA 1.829 60.093 58.200 0.107 0.000 0.993 35 S CB -0.235 63.023 63.200 0.096 0.000 0.808 35 S HN 0.672 nan 8.310 nan 0.000 0.478 36 N N 0.883 119.617 118.700 0.056 0.000 2.322 36 N HA 0.163 4.908 4.740 0.008 0.000 0.194 36 N C -0.608 174.729 175.510 -0.288 0.000 1.126 36 N CA -0.060 52.919 53.050 -0.119 0.000 0.845 36 N CB 0.229 38.631 38.487 -0.142 0.000 0.976 36 N HN -0.005 nan 8.380 nan 0.000 0.475 37 S N 0.865 116.512 115.700 -0.089 0.000 3.386 37 S HA -0.213 4.262 4.470 0.008 0.000 0.403 37 S C -0.841 173.766 174.600 0.011 0.000 0.893 37 S CA 0.437 58.645 58.200 0.013 0.000 1.336 37 S CB -1.395 61.822 63.200 0.030 0.000 0.925 37 S HN 0.366 nan 8.310 nan 0.000 0.589 38 Y N 1.682 122.192 120.300 0.350 0.000 2.352 38 Y HA 0.509 5.065 4.550 0.009 0.000 0.326 38 Y C -1.663 174.587 175.900 0.583 0.000 1.166 38 Y CA -2.262 56.061 58.100 0.371 0.000 1.182 38 Y CB 0.722 39.275 38.460 0.156 0.000 1.216 38 Y HN 0.164 nan 8.280 nan 0.000 0.474 39 P HA 0.145 nan 4.420 nan 0.000 0.274 39 P C -1.132 176.407 177.300 0.400 0.000 1.231 39 P CA 0.096 63.556 63.100 0.599 0.000 0.790 39 P CB 1.142 33.147 31.700 0.509 0.000 0.951 40 H N -0.993 118.296 119.070 0.364 0.000 2.946 40 H HA 0.513 5.074 4.556 0.008 0.000 0.365 40 H C -0.345 175.161 175.328 0.297 0.000 1.197 40 H CA -1.213 54.999 56.048 0.273 0.000 1.131 40 H CB 0.658 30.480 29.762 0.100 0.000 1.849 40 H HN 0.041 nan 8.280 nan 0.000 0.555 41 K N 0.738 121.398 120.400 0.434 0.000 2.469 41 K HA 0.037 4.362 4.320 0.008 0.000 0.274 41 K C -1.105 175.623 176.600 0.214 0.000 0.983 41 K CA 0.095 56.436 56.287 0.090 0.000 0.974 41 K CB 0.183 32.716 32.500 0.055 0.000 0.913 41 K HN 0.808 nan 8.250 nan 0.000 0.493 42 Y N 2.853 123.126 120.300 -0.044 0.000 2.376 42 Y HA 0.300 4.854 4.550 0.007 0.000 0.340 42 Y C -0.686 175.274 175.900 0.100 0.000 0.965 42 Y CA -0.820 57.314 58.100 0.057 0.000 1.078 42 Y CB 1.206 39.637 38.460 -0.049 0.000 1.193 42 Y HN 0.457 nan 8.280 nan 0.000 0.452 43 N N 4.710 123.068 118.700 -0.571 0.000 2.408 43 N HA 0.088 4.833 4.740 0.008 0.000 0.280 43 N C -1.135 173.912 175.510 -0.773 0.000 1.002 43 N CA -0.499 52.324 53.050 -0.379 0.000 0.907 43 N CB 1.430 39.878 38.487 -0.064 0.000 1.161 43 N HN 0.684 nan 8.380 nan 0.000 0.488 44 N N 2.086 120.527 118.700 -0.431 0.000 3.331 44 N HA -0.022 4.723 4.740 0.008 0.000 0.303 44 N C 0.744 176.030 175.510 -0.373 0.000 1.326 44 N CA -0.374 52.405 53.050 -0.452 0.000 1.207 44 N CB -0.381 38.077 38.487 -0.049 0.000 1.477 44 N HN 0.506 nan 8.380 nan 0.000 0.541 45 Y N -0.886 119.246 120.300 -0.279 0.000 2.497 45 Y HA 0.171 4.727 4.550 0.011 0.000 0.292 45 Y C 1.148 176.905 175.900 -0.239 0.000 1.137 45 Y CA 0.661 58.644 58.100 -0.195 0.000 1.285 45 Y CB -0.047 38.332 38.460 -0.136 0.000 0.991 45 Y HN 0.145 nan 8.280 nan 0.000 0.556 46 E N 0.985 120.753 120.200 -0.720 0.000 2.502 46 E HA 0.083 4.438 4.350 0.008 0.000 0.194 46 E C 1.583 177.824 176.600 -0.599 0.000 1.062 46 E CA 0.725 56.739 56.400 -0.642 0.000 0.867 46 E CB -0.280 28.672 29.700 -1.247 0.000 0.888 46 E HN 0.713 nan 8.360 nan 0.000 0.510 47 G N 1.931 110.424 108.800 -0.510 0.000 2.198 47 G HA2 -0.275 3.690 3.960 0.008 0.000 0.257 47 G HA3 -0.275 3.690 3.960 0.008 0.000 0.257 47 G C -0.050 174.669 174.900 -0.302 0.000 1.042 47 G CA -0.099 44.812 45.100 -0.316 0.000 0.791 47 G HN 0.100 nan 8.290 nan 0.000 0.502 48 F N 0.334 120.026 119.950 -0.430 0.000 2.553 48 F HA 0.325 4.857 4.527 0.008 0.000 0.356 48 F C 1.076 176.543 175.800 -0.555 0.000 1.142 48 F CA -0.781 56.875 58.000 -0.574 0.000 1.322 48 F CB 0.487 38.913 39.000 -0.957 0.000 1.126 48 F HN 0.129 nan 8.300 nan 0.000 0.599 49 D N 2.452 122.792 120.400 -0.100 0.000 2.470 49 D HA 0.150 4.795 4.640 0.008 0.000 0.226 49 D C -1.087 175.268 176.300 0.091 0.000 1.196 49 D CA 0.002 53.990 54.000 -0.020 0.000 0.979 49 D CB -0.565 40.251 40.800 0.027 0.000 1.059 49 D HN 0.040 nan 8.370 nan 0.000 0.515 50 F N 1.185 121.167 119.950 0.054 0.000 2.408 50 F HA 0.183 4.715 4.527 0.007 0.000 0.344 50 F C 1.708 177.556 175.800 0.081 0.000 1.112 50 F CA -1.538 56.474 58.000 0.020 0.000 1.096 50 F CB 1.667 40.618 39.000 -0.082 0.000 1.129 50 F HN 0.301 nan 8.300 nan 0.000 0.486 51 S N 0.771 116.625 115.700 0.256 0.000 2.605 51 S HA 0.278 4.753 4.470 0.008 0.000 0.217 51 S C 0.065 174.761 174.600 0.160 0.000 0.958 51 S CA -0.185 58.117 58.200 0.170 0.000 0.919 51 S CB -0.372 62.898 63.200 0.116 0.000 0.780 51 S HN 0.250 nan 8.310 nan 0.000 0.507 52 V N 2.448 122.488 119.914 0.210 0.000 2.815 52 V HA 0.632 4.757 4.120 0.008 0.000 0.314 52 V C 0.270 176.517 176.094 0.255 0.000 1.064 52 V CA -0.616 61.794 62.300 0.184 0.000 0.952 52 V CB 2.157 34.065 31.823 0.141 0.000 1.020 52 V HN 0.623 nan 8.190 nan 0.000 0.439 53 S N 2.974 118.750 115.700 0.127 0.000 2.617 53 S HA 0.522 4.997 4.470 0.008 0.000 0.269 53 S C 0.233 174.658 174.600 -0.292 0.000 1.292 53 S CA -0.138 58.069 58.200 0.011 0.000 1.010 53 S CB 1.365 64.556 63.200 -0.016 0.000 0.944 53 S HN 1.072 nan 8.310 nan 0.000 0.536 54 S N 0.932 116.274 115.700 -0.596 0.000 2.652 54 S HA 0.552 5.027 4.470 0.008 0.000 0.267 54 S C -2.694 171.677 174.600 -0.381 0.000 1.201 54 S CA -1.099 56.502 58.200 -0.997 0.000 0.996 54 S CB -1.214 61.447 63.200 -0.898 0.000 1.054 54 S HN 0.644 nan 8.310 nan 0.000 0.561 55 P HA 0.258 nan 4.420 nan 0.000 0.268 55 P C -1.194 175.773 177.300 -0.554 0.000 1.208 55 P CA 0.117 62.973 63.100 -0.407 0.000 0.777 55 P CB -0.012 31.545 31.700 -0.238 0.000 0.875 56 Y N 0.127 120.226 120.300 -0.335 0.000 2.509 56 Y HA 0.581 5.139 4.550 0.013 0.000 0.341 56 Y C -0.134 175.331 175.900 -0.725 0.000 1.038 56 Y CA -0.259 57.657 58.100 -0.307 0.000 1.089 56 Y CB 1.368 39.841 38.460 0.021 0.000 1.241 56 Y HN 0.297 nan 8.280 nan 0.000 0.468 57 Y N -0.319 119.855 120.300 -0.210 0.000 2.524 57 Y HA 0.473 5.028 4.550 0.009 0.000 0.347 57 Y C -0.595 174.945 175.900 -0.599 0.000 1.005 57 Y CA -1.465 56.369 58.100 -0.443 0.000 1.025 57 Y CB 2.140 40.159 38.460 -0.737 0.000 1.275 57 Y HN 0.544 nan 8.280 nan 0.000 0.460 58 E N 2.028 122.111 120.200 -0.195 0.000 2.244 58 E HA 0.459 4.814 4.350 0.008 0.000 0.266 58 E C -1.666 174.949 176.600 0.025 0.000 0.914 58 E CA -0.984 55.289 56.400 -0.212 0.000 0.794 58 E CB 3.097 32.664 29.700 -0.221 0.000 1.210 58 E HN 0.672 nan 8.360 nan 0.000 0.414 59 W N 2.808 124.011 121.300 -0.161 0.000 3.097 59 W HA 0.340 5.005 4.660 0.008 0.000 0.335 59 W C -3.145 173.192 176.519 -0.303 0.000 1.114 59 W CA -2.317 54.969 57.345 -0.100 0.000 1.231 59 W CB 2.009 31.595 29.460 0.211 0.000 1.388 59 W HN 0.409 nan 8.180 nan 0.000 0.485 60 P HA 0.159 nan 4.420 nan 0.000 0.268 60 P C -0.565 176.277 177.300 -0.762 0.000 1.205 60 P CA 0.344 62.796 63.100 -1.081 0.000 0.771 60 P CB 1.139 31.915 31.700 -1.540 0.000 0.858 61 I N 3.277 123.569 120.570 -0.463 0.000 2.406 61 I HA 0.318 4.493 4.170 0.008 0.000 0.290 61 I C -1.057 174.933 176.117 -0.213 0.000 0.999 61 I CA -0.994 60.102 61.300 -0.340 0.000 1.124 61 I CB 0.705 38.395 38.000 -0.517 0.000 1.289 61 I HN 0.089 nan 8.210 nan 0.000 0.441 62 L N 6.743 127.947 121.223 -0.032 0.000 2.295 62 L HA 0.341 4.686 4.340 0.008 0.000 0.285 62 L C 1.470 178.497 176.870 0.262 0.000 1.035 62 L CA -0.471 54.425 54.840 0.093 0.000 0.806 62 L CB 1.886 43.995 42.059 0.084 0.000 1.214 62 L HN 0.761 nan 8.230 nan 0.000 0.426 63 S N -0.262 115.574 115.700 0.227 0.000 2.442 63 S HA -0.181 4.294 4.470 0.008 0.000 0.236 63 S C 1.791 176.451 174.600 0.101 0.000 1.007 63 S CA 1.104 59.398 58.200 0.157 0.000 0.965 63 S CB -0.341 62.875 63.200 0.026 0.000 0.773 63 S HN 0.816 nan 8.310 nan 0.000 0.504 64 S N 0.893 116.653 115.700 0.099 0.000 2.447 64 S HA 0.300 4.776 4.470 0.008 0.000 0.233 64 S C 1.847 176.498 174.600 0.085 0.000 1.006 64 S CA 0.822 59.064 58.200 0.070 0.000 0.957 64 S CB -0.960 62.278 63.200 0.062 0.000 0.773 64 S HN 1.495 nan 8.310 nan 0.000 0.507 65 G N 0.786 109.661 108.800 0.126 0.000 2.194 65 G HA2 -0.188 3.777 3.960 0.008 0.000 0.236 65 G HA3 -0.188 3.777 3.960 0.008 0.000 0.236 65 G C -0.347 174.612 174.900 0.098 0.000 0.987 65 G CA 0.092 45.263 45.100 0.118 0.000 0.635 65 G HN 0.547 nan 8.290 nan 0.000 0.520 66 D N 0.345 120.800 120.400 0.091 0.000 2.339 66 D HA 0.459 5.104 4.640 0.008 0.000 0.245 66 D C 0.715 177.083 176.300 0.114 0.000 1.115 66 D CA -0.128 53.923 54.000 0.085 0.000 0.917 66 D CB 1.925 42.767 40.800 0.070 0.000 1.192 66 D HN 0.101 nan 8.370 nan 0.000 0.428 67 V N 2.188 122.178 119.914 0.127 0.000 2.546 67 V HA -0.035 4.090 4.120 0.008 0.000 0.284 67 V C 0.019 176.237 176.094 0.208 0.000 1.050 67 V CA -0.567 61.860 62.300 0.212 0.000 0.981 67 V CB 0.646 32.598 31.823 0.215 0.000 0.990 67 V HN 0.393 nan 8.190 nan 0.000 0.474 68 Y N 4.324 124.688 120.300 0.108 0.000 2.620 68 Y HA 0.178 4.734 4.550 0.010 0.000 0.330 68 Y C 1.216 177.187 175.900 0.117 0.000 1.186 68 Y CA 0.620 58.686 58.100 -0.057 0.000 1.467 68 Y CB 1.022 39.160 38.460 -0.537 0.000 1.262 68 Y HN 0.693 nan 8.280 nan 0.000 0.550 69 S N 3.378 118.738 115.700 -0.567 0.000 2.937 69 S HA 0.623 5.098 4.470 0.008 0.000 0.252 69 S C 0.263 174.531 174.600 -0.554 0.000 1.022 69 S CA 0.029 58.001 58.200 -0.380 0.000 1.079 69 S CB -0.314 62.809 63.200 -0.128 0.000 1.035 69 S HN 1.603 nan 8.310 nan 0.000 0.594 70 G N -0.491 107.616 108.800 -1.155 0.000 2.381 70 G HA2 0.464 4.429 3.960 0.008 0.000 0.672 70 G HA3 0.464 4.429 3.960 0.008 0.000 0.672 70 G C 0.135 174.867 174.900 -0.279 0.000 1.324 70 G CA -0.193 44.640 45.100 -0.444 0.000 0.975 70 G HN 1.993 nan 8.290 nan 0.000 0.593 71 G N -1.340 107.469 108.800 0.016 0.000 2.728 71 G HA2 0.317 4.282 3.960 0.008 0.000 0.294 71 G HA3 0.317 4.282 3.960 0.008 0.000 0.294 71 G C 0.497 175.541 174.900 0.240 0.000 1.342 71 G CA 0.790 45.937 45.100 0.078 0.000 0.866 71 G HN 2.325 nan 8.290 nan 0.000 0.534 72 S N 1.092 116.898 115.700 0.176 0.000 2.525 72 S HA 0.450 4.925 4.470 0.008 0.000 0.285 72 S C -0.018 174.704 174.600 0.203 0.000 1.283 72 S CA 0.025 58.326 58.200 0.169 0.000 1.072 72 S CB 0.836 64.092 63.200 0.094 0.000 0.867 72 S HN 0.630 nan 8.310 nan 0.000 0.492 73 P HA 0.223 nan 4.420 nan 0.000 0.245 73 P C 0.942 178.116 177.300 -0.211 0.000 1.206 73 P CA 0.622 63.526 63.100 -0.327 0.000 0.781 73 P CB -0.578 30.768 31.700 -0.590 0.000 0.994 74 G N 0.719 109.490 108.800 -0.049 0.000 2.697 74 G HA2 -0.129 3.836 3.960 0.008 0.000 0.240 74 G HA3 -0.129 3.836 3.960 0.008 0.000 0.240 74 G C 0.712 175.619 174.900 0.012 0.000 1.346 74 G CA -0.098 44.994 45.100 -0.013 0.000 0.887 74 G HN 0.371 nan 8.290 nan 0.000 0.569 75 A N -0.814 122.040 122.820 0.055 0.000 2.343 75 A HA 0.484 4.810 4.320 0.008 0.000 0.223 75 A C 0.556 178.205 177.584 0.108 0.000 1.214 75 A CA 1.259 53.387 52.037 0.151 0.000 0.900 75 A CB 0.192 19.272 19.000 0.133 0.000 0.942 75 A HN 0.610 nan 8.150 nan 0.000 0.507 76 D N 0.759 121.164 120.400 0.008 0.000 2.193 76 D HA 0.571 5.216 4.640 0.008 0.000 0.249 76 D C -0.071 176.108 176.300 -0.202 0.000 1.034 76 D CA -0.030 53.937 54.000 -0.055 0.000 0.902 76 D CB 1.042 41.853 40.800 0.018 0.000 1.182 76 D HN 0.094 nan 8.370 nan 0.000 0.436 77 R N 0.417 120.771 120.500 -0.243 0.000 2.740 77 R HA 0.560 4.905 4.340 0.008 0.000 0.273 77 R C -1.068 175.020 176.300 -0.353 0.000 0.998 77 R CA -0.952 54.956 56.100 -0.320 0.000 0.900 77 R CB 1.580 31.685 30.300 -0.324 0.000 1.223 77 R HN 0.181 nan 8.270 nan 0.000 0.466 78 V N 1.721 121.476 119.914 -0.264 0.000 2.547 78 V HA 0.448 4.573 4.120 0.008 0.000 0.299 78 V C -0.194 175.766 176.094 -0.223 0.000 1.040 78 V CA -0.749 61.417 62.300 -0.224 0.000 0.913 78 V CB 2.132 33.940 31.823 -0.025 0.000 0.992 78 V HN 0.416 nan 8.190 nan 0.000 0.449 79 V N 5.651 125.354 119.914 -0.351 0.000 2.448 79 V HA 0.622 4.748 4.120 0.008 0.000 0.295 79 V C -0.530 175.411 176.094 -0.255 0.000 1.025 79 V CA -0.480 61.528 62.300 -0.487 0.000 0.859 79 V CB 1.229 32.525 31.823 -0.878 0.000 0.988 79 V HN 0.782 nan 8.190 nan 0.000 0.431 80 F N 2.909 122.813 119.950 -0.077 0.000 2.640 80 F HA 0.844 5.376 4.527 0.008 0.000 0.324 80 F C -0.304 175.604 175.800 0.180 0.000 1.077 80 F CA -1.196 56.805 58.000 0.002 0.000 0.965 80 F CB 1.281 40.295 39.000 0.024 0.000 1.351 80 F HN 0.482 nan 8.300 nan 0.000 0.487 81 N N -0.293 118.647 118.700 0.401 0.000 2.725 81 N HA 0.240 4.985 4.740 0.008 0.000 0.312 81 N C 0.351 176.144 175.510 0.471 0.000 1.295 81 N CA -0.423 52.824 53.050 0.329 0.000 0.914 81 N CB 0.562 39.147 38.487 0.164 0.000 1.177 81 N HN 0.806 nan 8.380 nan 0.000 0.601 82 E N -0.730 119.684 120.200 0.356 0.000 2.265 82 E HA -0.065 4.290 4.350 0.008 0.000 0.196 82 E C 0.211 177.034 176.600 0.373 0.000 0.996 82 E CA 1.184 57.835 56.400 0.420 0.000 0.832 82 E CB -0.356 29.527 29.700 0.305 0.000 0.756 82 E HN 0.670 nan 8.360 nan 0.000 0.491 83 N N 0.153 118.968 118.700 0.192 0.000 2.276 83 N HA 0.108 4.853 4.740 0.008 0.000 0.212 83 N C -0.673 174.740 175.510 -0.162 0.000 1.127 83 N CA 0.159 53.236 53.050 0.044 0.000 0.834 83 N CB -0.025 38.480 38.487 0.031 0.000 1.014 83 N HN 0.192 nan 8.380 nan 0.000 0.491 84 N N 0.657 119.192 118.700 -0.274 0.000 2.735 84 N HA -0.238 4.507 4.740 0.008 0.000 0.248 84 N C -1.215 174.132 175.510 -0.271 0.000 1.083 84 N CA 0.190 52.842 53.050 -0.664 0.000 0.703 84 N CB -0.453 37.192 38.487 -1.402 0.000 1.005 84 N HN 0.438 nan 8.380 nan 0.000 0.550 85 Q N 0.681 120.444 119.800 -0.061 0.000 2.282 85 Q HA 0.409 4.755 4.340 0.008 0.000 0.260 85 Q C -0.349 175.663 176.000 0.019 0.000 0.964 85 Q CA -0.857 54.928 55.803 -0.029 0.000 0.880 85 Q CB 2.056 30.798 28.738 0.006 0.000 1.286 85 Q HN 0.277 nan 8.270 nan 0.000 0.445 86 L N 1.726 122.935 121.223 -0.024 0.000 2.410 86 L HA 0.206 4.551 4.340 0.008 0.000 0.273 86 L C 0.290 177.086 176.870 -0.124 0.000 1.144 86 L CA 0.724 55.531 54.840 -0.054 0.000 0.863 86 L CB 0.738 42.754 42.059 -0.070 0.000 1.140 86 L HN 0.863 nan 8.230 nan 0.000 0.463 87 A N 3.552 126.196 122.820 -0.293 0.000 1.942 87 A HA 0.703 5.028 4.320 0.008 0.000 0.209 87 A C 0.882 178.025 177.584 -0.735 0.000 1.214 87 A CA 0.784 52.449 52.037 -0.621 0.000 0.686 87 A CB -0.331 18.041 19.000 -1.045 0.000 0.871 87 A HN 0.991 nan 8.150 nan 0.000 0.460 88 G N -2.363 106.043 108.800 -0.656 0.000 2.320 88 G HA2 0.446 4.412 3.960 0.008 0.000 0.296 88 G HA3 0.446 4.412 3.960 0.008 0.000 0.296 88 G C -1.905 172.725 174.900 -0.450 0.000 1.306 88 G CA 0.050 44.913 45.100 -0.395 0.000 0.836 88 G HN 0.569 nan 8.290 nan 0.000 0.517 89 V N 1.385 121.061 119.914 -0.397 0.000 2.443 89 V HA 0.679 4.804 4.120 0.008 0.000 0.293 89 V C 0.314 176.217 176.094 -0.319 0.000 1.021 89 V CA -0.494 61.543 62.300 -0.439 0.000 0.848 89 V CB 0.803 32.241 31.823 -0.642 0.000 0.998 89 V HN 0.926 nan 8.190 nan 0.000 0.424 90 I N 1.446 121.804 120.570 -0.354 0.000 3.206 90 I HA 0.969 5.144 4.170 0.008 0.000 0.313 90 I C -0.501 175.545 176.117 -0.118 0.000 1.103 90 I CA -0.597 60.528 61.300 -0.292 0.000 0.985 90 I CB 2.686 40.385 38.000 -0.502 0.000 1.240 90 I HN 0.548 nan 8.210 nan 0.000 0.464 91 T N -0.924 113.685 114.554 0.092 0.000 2.889 91 T HA 0.380 4.735 4.350 0.008 0.000 0.315 91 T C 0.040 174.888 174.700 0.246 0.000 1.291 91 T CA -0.386 61.813 62.100 0.164 0.000 1.028 91 T CB 1.255 70.186 68.868 0.105 0.000 1.235 91 T HN 0.727 nan 8.240 nan 0.000 0.491 92 H N 1.583 120.751 119.070 0.162 0.000 2.535 92 H HA 0.163 4.724 4.556 0.008 0.000 0.273 92 H C 0.828 176.165 175.328 0.015 0.000 0.983 92 H CA 0.635 56.660 56.048 -0.038 0.000 1.238 92 H CB 0.071 29.764 29.762 -0.115 0.000 1.412 92 H HN 0.483 nan 8.280 nan 0.000 0.562 93 T N 0.284 114.935 114.554 0.160 0.000 2.871 93 T HA 0.220 4.575 4.350 0.008 0.000 0.296 93 T C 1.179 175.933 174.700 0.090 0.000 0.998 93 T CA 0.960 63.121 62.100 0.101 0.000 1.162 93 T CB 0.381 69.299 68.868 0.084 0.000 0.947 93 T HN 0.631 nan 8.240 nan 0.000 0.536 94 G N 1.939 110.779 108.800 0.067 0.000 2.148 94 G HA2 -0.016 3.950 3.960 0.008 0.000 0.254 94 G HA3 -0.016 3.950 3.960 0.008 0.000 0.254 94 G C 0.100 175.044 174.900 0.073 0.000 0.981 94 G CA -0.037 45.099 45.100 0.061 0.000 0.670 94 G HN 1.179 nan 8.290 nan 0.000 0.528 95 A N -0.195 122.673 122.820 0.080 0.000 2.365 95 A HA 0.892 5.217 4.320 0.008 0.000 0.318 95 A C 0.408 178.021 177.584 0.050 0.000 1.091 95 A CA 0.551 52.640 52.037 0.086 0.000 0.763 95 A CB 1.244 20.316 19.000 0.120 0.000 1.248 95 A HN 1.720 nan 8.150 nan 0.000 0.442 96 S N 1.279 117.005 115.700 0.044 0.000 2.564 96 S HA 0.561 5.036 4.470 0.008 0.000 0.278 96 S C 1.118 175.716 174.600 -0.003 0.000 1.333 96 S CA 0.085 58.295 58.200 0.018 0.000 1.048 96 S CB 0.657 63.867 63.200 0.016 0.000 0.900 96 S HN 2.583 nan 8.310 nan 0.000 0.505 97 G N 3.122 111.905 108.800 -0.029 0.000 2.651 97 G HA2 -0.408 3.557 3.960 0.008 0.000 0.315 97 G HA3 -0.408 3.557 3.960 0.008 0.000 0.315 97 G C 0.342 175.160 174.900 -0.136 0.000 1.258 97 G CA 0.601 45.663 45.100 -0.064 0.000 1.002 97 G HN 1.382 nan 8.290 nan 0.000 0.551 98 N N 1.899 120.521 118.700 -0.130 0.000 2.276 98 N HA 0.123 4.868 4.740 0.008 0.000 0.212 98 N C 0.364 175.812 175.510 -0.102 0.000 1.127 98 N CA 0.324 53.236 53.050 -0.230 0.000 0.834 98 N CB -0.244 38.150 38.487 -0.155 0.000 1.014 98 N HN 0.554 nan 8.380 nan 0.000 0.491 99 N N 0.125 118.809 118.700 -0.026 0.000 2.364 99 N HA 0.299 5.044 4.740 0.008 0.000 0.264 99 N C -0.801 174.617 175.510 -0.153 0.000 1.263 99 N CA 0.210 53.281 53.050 0.036 0.000 0.959 99 N CB 0.383 38.959 38.487 0.149 0.000 1.204 99 N HN 0.019 nan 8.380 nan 0.000 0.550 100 F N -0.957 119.133 119.950 0.234 0.000 2.650 100 F HA 0.496 5.025 4.527 0.003 0.000 0.320 100 F C 0.083 176.070 175.800 0.312 0.000 1.091 100 F CA -0.864 57.272 58.000 0.226 0.000 0.962 100 F CB 1.345 40.508 39.000 0.272 0.000 1.363 100 F HN 0.128 nan 8.300 nan 0.000 0.482 101 V N -1.979 118.212 119.914 0.461 0.000 3.102 101 V HA 0.648 4.773 4.120 0.008 0.000 0.312 101 V C -0.797 175.275 176.094 -0.036 0.000 1.135 101 V CA -1.062 61.412 62.300 0.290 0.000 1.022 101 V CB 1.793 33.712 31.823 0.159 0.000 1.056 101 V HN 0.748 nan 8.190 nan 0.000 0.436 102 E N 0.287 120.311 120.200 -0.294 0.000 2.319 102 E HA 0.422 4.777 4.350 0.008 0.000 0.268 102 E C -0.761 175.755 176.600 -0.139 0.000 1.050 102 E CA -0.540 55.608 56.400 -0.420 0.000 0.878 102 E CB 1.573 30.978 29.700 -0.493 0.000 1.066 102 E HN 0.836 nan 8.360 nan 0.000 0.406 103 c N 1.840 120.388 118.600 -0.087 0.000 2.604 103 c HA 0.293 4.868 4.570 0.008 0.000 0.396 103 c C 1.073 175.200 174.090 0.062 0.000 1.282 103 c CA -0.472 55.881 56.329 0.039 0.000 2.292 103 c CB -0.125 42.442 42.510 0.096 0.000 2.633 103 c HN 0.761 nan 8.230 nan 0.000 0.620 104 T N 0.000 114.593 114.554 0.065 0.000 3.816 104 T HA 0.000 4.355 4.350 0.008 0.000 0.228 104 T CA 0.000 62.117 62.100 0.028 0.000 1.349 104 T CB 0.000 68.874 68.868 0.009 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658