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 1rn1_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG 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 -0.029 0.000 0.831 2 c N 1.007 119.589 118.600 -0.029 0.000 2.382 2 c HA 0.583 5.153 4.570 0.000 0.000 0.327 2 c C 1.116 175.179 174.090 -0.046 0.000 1.250 2 c CA -0.547 55.773 56.329 -0.016 0.000 1.707 2 c CB 1.083 43.585 42.510 -0.013 0.000 2.272 2 c HN 0.905 nan 8.230 nan 0.000 0.506 3 D N 0.156 120.531 120.400 -0.042 0.000 2.144 3 D HA -0.043 4.597 4.640 0.000 0.000 0.200 3 D C -0.228 175.758 176.300 -0.522 0.000 0.978 3 D CA 1.803 55.654 54.000 -0.248 0.000 0.833 3 D CB 0.109 40.818 40.800 -0.153 0.000 0.961 3 D HN 0.701 nan 8.370 nan 0.000 0.470 4 Y N -0.824 119.514 120.300 0.063 0.000 2.457 4 Y HA 0.357 4.907 4.550 0.000 0.000 0.343 4 Y C -0.139 175.809 175.900 0.081 0.000 0.994 4 Y CA -0.857 57.290 58.100 0.079 0.000 1.031 4 Y CB 2.197 40.726 38.460 0.116 0.000 1.246 4 Y HN -0.434 nan 8.280 nan 0.000 0.449 5 T N 2.491 117.154 114.554 0.181 0.000 2.786 5 T HA 0.394 4.744 4.350 0.000 0.000 0.283 5 T C -0.977 173.798 174.700 0.124 0.000 0.992 5 T CA -0.467 61.690 62.100 0.095 0.000 0.954 5 T CB 0.234 69.123 68.868 0.035 0.000 0.934 5 T HN 0.669 nan 8.240 nan 0.000 0.440 6 c N 4.109 122.780 118.600 0.118 0.000 2.301 6 c HA 0.772 5.342 4.570 0.000 0.000 0.313 6 c C 1.597 175.733 174.090 0.077 0.000 1.121 6 c CA -0.193 56.218 56.329 0.138 0.000 1.507 6 c CB -0.907 41.753 42.510 0.251 0.000 1.975 6 c HN 1.298 nan 8.230 nan 0.000 0.425 7 G N 3.859 112.697 108.800 0.064 0.000 2.574 7 G HA2 -0.304 3.656 3.960 0.000 0.000 0.301 7 G HA3 -0.304 3.656 3.960 0.000 0.000 0.301 7 G C 0.941 175.849 174.900 0.014 0.000 1.166 7 G CA 0.666 45.792 45.100 0.043 0.000 0.971 7 G HN 1.231 nan 8.290 nan 0.000 0.542 8 S N 0.872 116.570 115.700 -0.004 0.000 2.568 8 S HA 0.353 4.823 4.470 0.000 0.000 0.232 8 S C 0.406 174.960 174.600 -0.076 0.000 0.975 8 S CA 0.270 58.453 58.200 -0.029 0.000 0.949 8 S CB 0.224 63.412 63.200 -0.020 0.000 0.829 8 S HN 0.604 nan 8.310 nan 0.000 0.479 9 N N 1.752 120.386 118.700 -0.111 0.000 2.479 9 N HA 0.356 5.096 4.740 0.000 0.000 0.285 9 N C -1.167 174.106 175.510 -0.396 0.000 1.075 9 N CA -0.367 52.507 53.050 -0.292 0.000 0.967 9 N CB 1.540 39.818 38.487 -0.348 0.000 1.137 9 N HN 0.360 nan 8.380 nan 0.000 0.472 10 c N 4.236 122.549 118.600 -0.478 0.000 2.301 10 c HA 0.592 5.162 4.570 0.000 0.000 0.323 10 c C -1.251 172.591 174.090 -0.414 0.000 1.265 10 c CA -0.602 55.542 56.329 -0.308 0.000 1.503 10 c CB -1.538 40.875 42.510 -0.161 0.000 2.195 10 c HN 0.579 nan 8.230 nan 0.000 0.477 11 Y N 3.639 123.989 120.300 0.085 0.000 2.429 11 Y HA 0.568 5.118 4.550 0.000 0.000 0.342 11 Y C 0.799 176.783 175.900 0.140 0.000 1.004 11 Y CA -0.330 57.829 58.100 0.098 0.000 1.075 11 Y CB 1.989 40.509 38.460 0.100 0.000 1.214 11 Y HN 0.787 nan 8.280 nan 0.000 0.455 12 S N -0.296 115.567 115.700 0.272 0.000 2.646 12 S HA 0.224 4.694 4.470 0.000 0.000 0.276 12 S C 1.024 175.762 174.600 0.229 0.000 1.222 12 S CA -0.107 58.205 58.200 0.187 0.000 1.014 12 S CB 1.296 64.562 63.200 0.110 0.000 0.991 12 S HN 0.734 nan 8.310 nan 0.000 0.533 13 S N 0.900 116.716 115.700 0.193 0.000 2.442 13 S HA -0.157 4.313 4.470 0.000 0.000 0.236 13 S C 1.899 176.561 174.600 0.104 0.000 1.007 13 S CA 1.139 59.459 58.200 0.201 0.000 0.965 13 S CB -1.050 62.245 63.200 0.159 0.000 0.773 13 S HN 1.043 nan 8.310 nan 0.000 0.504 14 S N 1.972 117.721 115.700 0.081 0.000 2.395 14 S HA -0.099 4.371 4.470 0.000 0.000 0.225 14 S C 1.452 176.080 174.600 0.047 0.000 1.027 14 S CA 0.853 59.082 58.200 0.048 0.000 0.965 14 S CB -0.578 62.645 63.200 0.039 0.000 0.812 14 S HN 0.395 nan 8.310 nan 0.000 0.482 15 D N 1.638 122.084 120.400 0.077 0.000 2.123 15 D HA -0.059 4.581 4.640 0.000 0.000 0.196 15 D C 2.154 178.452 176.300 -0.005 0.000 0.992 15 D CA 1.251 55.295 54.000 0.074 0.000 0.833 15 D CB -0.608 40.302 40.800 0.183 0.000 0.954 15 D HN 0.356 nan 8.370 nan 0.000 0.455 16 V N 1.006 120.905 119.914 -0.024 0.000 2.270 16 V HA -0.218 3.902 4.120 0.000 0.000 0.245 16 V C 2.484 178.525 176.094 -0.089 0.000 1.043 16 V CA 1.826 64.049 62.300 -0.129 0.000 1.014 16 V CB -0.657 31.043 31.823 -0.204 0.000 0.645 16 V HN 0.145 nan 8.190 nan 0.000 0.447 17 S N -0.246 115.426 115.700 -0.046 0.000 2.383 17 S HA -0.230 4.240 4.470 0.000 0.000 0.229 17 S C 2.036 176.598 174.600 -0.063 0.000 1.030 17 S CA 1.994 60.159 58.200 -0.058 0.000 1.002 17 S CB -0.551 62.627 63.200 -0.036 0.000 0.829 17 S HN 0.661 nan 8.310 nan 0.000 0.467 18 T N 2.244 116.780 114.554 -0.031 0.000 2.777 18 T HA 0.016 4.366 4.350 0.000 0.000 0.266 18 T C 2.181 176.875 174.700 -0.009 0.000 1.040 18 T CA 1.184 63.273 62.100 -0.018 0.000 1.141 18 T CB -0.475 68.402 68.868 0.015 0.000 0.868 18 T HN 0.491 nan 8.240 nan 0.000 0.444 19 A N 1.248 124.076 122.820 0.013 0.000 1.898 19 A HA -0.150 4.170 4.320 0.000 0.000 0.216 19 A C 2.271 179.856 177.584 0.002 0.000 1.181 19 A CA 1.811 53.922 52.037 0.122 0.000 0.620 19 A CB -0.731 18.328 19.000 0.099 0.000 0.819 19 A HN 0.572 nan 8.150 nan 0.000 0.442 20 Q N -0.344 119.394 119.800 -0.103 0.000 2.124 20 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 20 Q C 2.141 177.881 176.000 -0.434 0.000 0.977 20 Q CA 1.641 57.280 55.803 -0.273 0.000 0.850 20 Q CB -0.365 28.250 28.738 -0.204 0.000 0.901 20 Q HN 0.571 nan 8.270 nan 0.000 0.429 21 A N 0.991 123.645 122.820 -0.277 0.000 1.883 21 A HA -0.146 4.174 4.320 0.000 0.000 0.217 21 A C 2.318 179.720 177.584 -0.303 0.000 1.186 21 A CA 1.887 53.781 52.037 -0.239 0.000 0.624 21 A CB -1.033 17.882 19.000 -0.141 0.000 0.822 21 A HN 0.586 nan 8.150 nan 0.000 0.444 22 A N -0.711 121.908 122.820 -0.335 0.000 1.898 22 A HA 0.159 4.479 4.320 0.000 0.000 0.216 22 A C 2.397 179.439 177.584 -0.904 0.000 1.181 22 A CA 1.897 53.685 52.037 -0.415 0.000 0.620 22 A CB -1.290 17.627 19.000 -0.139 0.000 0.819 22 A HN 0.720 nan 8.150 nan 0.000 0.442 23 G N -2.087 105.841 108.800 -1.453 0.000 2.403 23 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 23 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 23 G C 1.549 175.958 174.900 -0.817 0.000 1.154 23 G CA 1.131 45.248 45.100 -1.639 0.000 0.784 23 G HN 0.543 nan 8.290 nan 0.000 0.538 24 Y N 0.943 120.613 120.300 -1.051 0.000 2.242 24 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 24 Y C 2.957 178.651 175.900 -0.343 0.000 1.137 24 Y CA 2.010 59.665 58.100 -0.742 0.000 1.181 24 Y CB -0.131 37.866 38.460 -0.772 0.000 0.989 24 Y HN 0.276 nan 8.280 nan 0.000 0.527 25 Q N 0.355 119.922 119.800 -0.388 0.000 2.061 25 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 25 Q C 1.968 177.774 176.000 -0.323 0.000 0.984 25 Q CA 2.154 57.776 55.803 -0.301 0.000 0.846 25 Q CB -0.624 27.996 28.738 -0.197 0.000 0.902 25 Q HN 0.538 nan 8.270 nan 0.000 0.421 26 L N -0.606 120.425 121.223 -0.319 0.000 2.046 26 L HA -0.147 4.193 4.340 0.000 0.000 0.208 26 L C 2.360 179.114 176.870 -0.194 0.000 1.077 26 L CA 2.024 56.741 54.840 -0.204 0.000 0.747 26 L CB -0.825 41.149 42.059 -0.141 0.000 0.896 26 L HN 0.439 nan 8.230 nan 0.000 0.432 27 H N -0.377 118.489 119.070 -0.341 0.000 2.321 27 H HA -0.187 4.369 4.556 0.000 0.000 0.300 27 H C 2.243 177.312 175.328 -0.430 0.000 1.087 27 H CA 2.107 57.936 56.048 -0.364 0.000 1.319 27 H CB 0.076 29.604 29.762 -0.389 0.000 1.379 27 H HN 0.391 nan 8.280 nan 0.000 0.501 28 E N -0.421 119.342 120.200 -0.728 0.000 2.118 28 E HA -0.177 4.173 4.350 0.000 0.000 0.195 28 E C 0.984 177.358 176.600 -0.377 0.000 0.992 28 E CA 1.399 57.444 56.400 -0.591 0.000 0.804 28 E CB 0.020 29.438 29.700 -0.471 0.000 0.741 28 E HN 0.580 nan 8.360 nan 0.000 0.458 29 D N -0.952 119.269 120.400 -0.299 0.000 2.349 29 D HA 0.038 4.678 4.640 0.000 0.000 0.224 29 D C 0.774 176.973 176.300 -0.168 0.000 1.029 29 D CA 0.890 54.776 54.000 -0.190 0.000 0.879 29 D CB 0.314 41.033 40.800 -0.135 0.000 0.906 29 D HN 0.351 nan 8.370 nan 0.000 0.528 30 G N 1.478 110.145 108.800 -0.221 0.000 2.273 30 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 30 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 30 G C -0.002 174.860 174.900 -0.065 0.000 1.047 30 G CA 0.224 45.231 45.100 -0.154 0.000 0.869 30 G HN 0.353 nan 8.290 nan 0.000 0.502 31 E N -0.436 119.738 120.200 -0.044 0.000 2.244 31 E HA 0.729 5.079 4.350 0.000 0.000 0.266 31 E C 0.419 177.075 176.600 0.093 0.000 0.914 31 E CA -0.172 56.239 56.400 0.019 0.000 0.794 31 E CB 1.667 31.372 29.700 0.009 0.000 1.210 31 E HN 0.396 nan 8.360 nan 0.000 0.414 32 T N -2.053 112.581 114.554 0.135 0.000 2.901 32 T HA 0.776 5.126 4.350 0.000 0.000 0.293 32 T C -0.600 174.247 174.700 0.245 0.000 1.084 32 T CA -0.815 61.422 62.100 0.228 0.000 1.008 32 T CB 1.252 70.238 68.868 0.196 0.000 1.170 32 T HN 0.252 nan 8.240 nan 0.000 0.509 33 V N -2.161 117.959 119.914 0.343 0.000 3.087 33 V HA 0.969 5.089 4.120 0.000 0.000 0.306 33 V C 0.401 176.717 176.094 0.369 0.000 1.187 33 V CA -0.257 62.219 62.300 0.294 0.000 0.999 33 V CB 0.725 32.709 31.823 0.268 0.000 1.049 33 V HN 2.029 nan 8.190 nan 0.000 0.431 34 G N 2.101 111.052 108.800 0.252 0.000 2.690 34 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 34 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 34 G C 0.522 175.539 174.900 0.194 0.000 1.277 34 G CA 0.350 45.634 45.100 0.307 0.000 0.799 34 G HN 2.233 nan 8.290 nan 0.000 0.613 35 S N -0.533 115.267 115.700 0.166 0.000 2.423 35 S HA -0.100 4.370 4.470 0.000 0.000 0.231 35 S C 1.431 176.056 174.600 0.042 0.000 1.014 35 S CA 1.761 60.014 58.200 0.089 0.000 0.965 35 S CB -0.159 63.089 63.200 0.079 0.000 0.785 35 S HN 0.741 nan 8.310 nan 0.000 0.495 36 N N 1.109 119.822 118.700 0.022 0.000 2.268 36 N HA 0.259 4.999 4.740 0.000 0.000 0.204 36 N C -0.672 174.652 175.510 -0.310 0.000 1.124 36 N CA 0.286 53.224 53.050 -0.186 0.000 0.838 36 N CB 0.304 38.651 38.487 -0.234 0.000 0.994 36 N HN 0.170 nan 8.380 nan 0.000 0.489 37 S N 0.629 116.273 115.700 -0.093 0.000 3.527 37 S HA -0.218 4.252 4.470 0.000 0.000 0.409 37 S C -0.730 173.918 174.600 0.080 0.000 0.900 37 S CA 0.355 58.576 58.200 0.034 0.000 1.320 37 S CB -1.608 61.617 63.200 0.041 0.000 0.915 37 S HN 0.366 nan 8.310 nan 0.000 0.575 38 Y N 1.511 122.028 120.300 0.361 0.000 2.335 38 Y HA 0.501 5.051 4.550 0.000 0.000 0.323 38 Y C -1.607 174.651 175.900 0.596 0.000 1.224 38 Y CA -2.187 56.156 58.100 0.405 0.000 1.241 38 Y CB 0.509 39.064 38.460 0.159 0.000 1.235 38 Y HN 0.147 nan 8.280 nan 0.000 0.492 39 P HA 0.124 nan 4.420 nan 0.000 0.279 39 P C -1.256 176.312 177.300 0.447 0.000 1.239 39 P CA 0.020 63.520 63.100 0.666 0.000 0.789 39 P CB 0.898 32.953 31.700 0.592 0.000 0.933 40 H N -0.326 118.974 119.070 0.383 0.000 2.834 40 H HA 0.545 5.101 4.556 0.000 0.000 0.369 40 H C -0.283 175.194 175.328 0.248 0.000 1.174 40 H CA -1.436 54.773 56.048 0.269 0.000 1.165 40 H CB 0.891 30.714 29.762 0.103 0.000 1.820 40 H HN 0.181 nan 8.280 nan 0.000 0.558 41 K N 0.883 121.504 120.400 0.368 0.000 2.489 41 K HA 0.004 4.324 4.320 0.000 0.000 0.278 41 K C -1.233 175.470 176.600 0.172 0.000 1.000 41 K CA -0.050 56.242 56.287 0.008 0.000 1.012 41 K CB 0.147 32.608 32.500 -0.065 0.000 0.903 41 K HN 0.638 nan 8.250 nan 0.000 0.485 42 Y N 4.739 124.964 120.300 -0.126 0.000 2.342 42 Y HA 0.226 4.777 4.550 0.000 0.000 0.338 42 Y C 0.334 176.186 175.900 -0.080 0.000 0.965 42 Y CA -0.808 57.254 58.100 -0.062 0.000 1.159 42 Y CB 0.791 39.177 38.460 -0.123 0.000 1.157 42 Y HN 0.680 nan 8.280 nan 0.000 0.486 43 N N 3.875 122.189 118.700 -0.644 0.000 2.446 43 N HA -0.135 4.605 4.740 0.000 0.000 0.179 43 N C -0.042 174.981 175.510 -0.810 0.000 1.054 43 N CA 0.692 53.318 53.050 -0.706 0.000 0.905 43 N CB -0.089 37.813 38.487 -0.975 0.000 0.973 43 N HN 0.749 nan 8.380 nan 0.000 0.448 44 N N 0.081 117.935 118.700 -1.410 0.000 2.756 44 N HA -0.206 4.535 4.740 0.000 0.000 0.248 44 N C -0.084 175.228 175.510 -0.331 0.000 1.062 44 N CA 0.145 52.715 53.050 -0.800 0.000 0.696 44 N CB -1.529 36.810 38.487 -0.248 0.000 0.946 44 N HN 0.199 nan 8.380 nan 0.000 0.548 45 Y N 0.005 120.168 120.300 -0.228 0.000 2.352 45 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 45 Y C 1.967 177.771 175.900 -0.159 0.000 1.136 45 Y CA 1.208 59.234 58.100 -0.125 0.000 1.227 45 Y CB -0.154 38.275 38.460 -0.051 0.000 0.991 45 Y HN 0.295 nan 8.280 nan 0.000 0.545 46 E N -0.506 119.640 120.200 -0.091 0.000 2.265 46 E HA 0.016 4.366 4.350 0.000 0.000 0.196 46 E C 1.878 178.190 176.600 -0.480 0.000 0.996 46 E CA 0.955 57.130 56.400 -0.376 0.000 0.832 46 E CB -0.541 28.616 29.700 -0.904 0.000 0.756 46 E HN 0.411 nan 8.360 nan 0.000 0.491 47 G N 0.250 108.835 108.800 -0.359 0.000 2.182 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 47 G C -0.296 174.400 174.900 -0.338 0.000 1.042 47 G CA -0.211 44.728 45.100 -0.267 0.000 0.775 47 G HN 0.140 nan 8.290 nan 0.000 0.501 48 F N 0.404 120.138 119.950 -0.359 0.000 2.572 48 F HA 0.309 4.836 4.527 0.000 0.000 0.370 48 F C 1.175 176.610 175.800 -0.608 0.000 1.103 48 F CA -0.308 57.320 58.000 -0.620 0.000 1.286 48 F CB 0.660 38.951 39.000 -1.181 0.000 1.105 48 F HN 0.085 nan 8.300 nan 0.000 0.583 49 D N 3.520 123.825 120.400 -0.158 0.000 2.801 49 D HA 0.083 4.723 4.640 0.000 0.000 0.232 49 D C -0.621 175.695 176.300 0.027 0.000 1.128 49 D CA -0.136 53.833 54.000 -0.052 0.000 1.003 49 D CB -0.849 39.955 40.800 0.005 0.000 1.110 49 D HN 0.041 nan 8.370 nan 0.000 0.477 50 F N 0.347 120.345 119.950 0.080 0.000 2.471 50 F HA 0.087 4.614 4.527 -0.000 0.000 0.353 50 F C 2.125 177.978 175.800 0.087 0.000 1.113 50 F CA -0.754 57.260 58.000 0.024 0.000 1.262 50 F CB 0.986 39.911 39.000 -0.124 0.000 1.146 50 F HN 0.139 nan 8.300 nan 0.000 0.578 51 S N 0.572 116.433 115.700 0.269 0.000 2.548 51 S HA 0.193 4.663 4.470 0.000 0.000 0.215 51 S C 0.207 174.906 174.600 0.164 0.000 0.976 51 S CA 0.214 58.518 58.200 0.174 0.000 0.908 51 S CB -0.744 62.530 63.200 0.123 0.000 0.781 51 S HN 0.441 nan 8.310 nan 0.000 0.519 52 V N 0.717 120.754 119.914 0.205 0.000 2.850 52 V HA 0.825 4.945 4.120 0.000 0.000 0.315 52 V C 0.071 176.333 176.094 0.281 0.000 1.064 52 V CA -0.648 61.763 62.300 0.184 0.000 0.979 52 V CB 1.369 33.270 31.823 0.131 0.000 1.039 52 V HN 0.400 nan 8.190 nan 0.000 0.452 53 S N 2.415 118.210 115.700 0.158 0.000 2.565 53 S HA 0.457 4.927 4.470 0.000 0.000 0.276 53 S C 0.376 174.852 174.600 -0.207 0.000 1.326 53 S CA 0.174 58.403 58.200 0.048 0.000 1.045 53 S CB 0.944 64.153 63.200 0.013 0.000 0.918 53 S HN 1.962 nan 8.310 nan 0.000 0.505 54 S N 2.502 117.912 115.700 -0.483 0.000 2.614 54 S HA 0.484 4.954 4.470 0.000 0.000 0.265 54 S C -2.551 171.791 174.600 -0.431 0.000 1.303 54 S CA -0.993 56.620 58.200 -0.978 0.000 1.000 54 S CB -0.661 62.139 63.200 -0.667 0.000 0.935 54 S HN 0.675 nan 8.310 nan 0.000 0.551 55 P HA 0.308 nan 4.420 nan 0.000 0.272 55 P C -1.295 175.590 177.300 -0.692 0.000 1.223 55 P CA -0.141 62.651 63.100 -0.513 0.000 0.784 55 P CB 0.040 31.571 31.700 -0.281 0.000 0.923 56 Y N 0.280 120.315 120.300 -0.442 0.000 2.468 56 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 56 Y C -0.148 175.194 175.900 -0.929 0.000 1.021 56 Y CA -0.324 57.506 58.100 -0.450 0.000 1.079 56 Y CB 1.321 39.717 38.460 -0.105 0.000 1.226 56 Y HN 0.300 nan 8.280 nan 0.000 0.460 57 Y N 0.115 120.186 120.300 -0.383 0.000 2.499 57 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 57 Y C -0.403 175.072 175.900 -0.708 0.000 0.987 57 Y CA -1.446 56.306 58.100 -0.580 0.000 1.044 57 Y CB 2.072 39.957 38.460 -0.959 0.000 1.245 57 Y HN 0.549 nan 8.280 nan 0.000 0.461 58 E N 2.309 122.346 120.200 -0.272 0.000 2.227 58 E HA 0.430 4.780 4.350 0.000 0.000 0.268 58 E C -1.629 175.022 176.600 0.084 0.000 0.907 58 E CA -0.929 55.335 56.400 -0.226 0.000 0.786 58 E CB 3.032 32.539 29.700 -0.322 0.000 1.191 58 E HN 0.689 nan 8.360 nan 0.000 0.411 59 W N 3.171 124.379 121.300 -0.153 0.000 3.259 59 W HA 0.318 4.978 4.660 -0.000 0.000 0.331 59 W C -3.167 173.142 176.519 -0.350 0.000 1.144 59 W CA -2.267 54.996 57.345 -0.136 0.000 1.227 59 W CB 1.994 31.551 29.460 0.162 0.000 1.371 59 W HN 0.397 nan 8.180 nan 0.000 0.491 60 P HA 0.169 nan 4.420 nan 0.000 0.268 60 P C -0.567 176.325 177.300 -0.681 0.000 1.205 60 P CA 0.379 62.865 63.100 -1.024 0.000 0.771 60 P CB 1.147 31.955 31.700 -1.487 0.000 0.858 61 I N 3.216 123.527 120.570 -0.432 0.000 2.465 61 I HA 0.365 4.535 4.170 0.000 0.000 0.291 61 I C -1.249 174.730 176.117 -0.229 0.000 1.014 61 I CA -1.145 59.956 61.300 -0.332 0.000 1.093 61 I CB 0.994 38.682 38.000 -0.519 0.000 1.267 61 I HN 0.102 nan 8.210 nan 0.000 0.431 62 L N 6.470 127.656 121.223 -0.062 0.000 2.317 62 L HA 0.376 4.716 4.340 0.000 0.000 0.281 62 L C 1.396 178.404 176.870 0.229 0.000 1.024 62 L CA -0.496 54.385 54.840 0.068 0.000 0.810 62 L CB 1.970 44.064 42.059 0.059 0.000 1.240 62 L HN 0.769 nan 8.230 nan 0.000 0.427 63 S N -0.339 115.498 115.700 0.228 0.000 2.419 63 S HA -0.172 4.298 4.470 0.000 0.000 0.233 63 S C 1.727 176.394 174.600 0.112 0.000 1.016 63 S CA 1.086 59.395 58.200 0.182 0.000 0.974 63 S CB -0.315 62.919 63.200 0.057 0.000 0.786 63 S HN 0.802 nan 8.310 nan 0.000 0.492 64 S N 0.519 116.276 115.700 0.095 0.000 2.555 64 S HA 0.362 4.832 4.470 0.000 0.000 0.230 64 S C 1.776 176.422 174.600 0.077 0.000 0.978 64 S CA 0.718 58.958 58.200 0.066 0.000 0.934 64 S CB -0.804 62.427 63.200 0.052 0.000 0.766 64 S HN 1.457 nan 8.310 nan 0.000 0.533 65 G N 0.833 109.700 108.800 0.113 0.000 2.241 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 65 G C -0.276 174.673 174.900 0.081 0.000 0.998 65 G CA 0.144 45.306 45.100 0.103 0.000 0.621 65 G HN 0.567 nan 8.290 nan 0.000 0.519 66 D N 0.460 120.902 120.400 0.071 0.000 2.357 66 D HA 0.441 5.081 4.640 0.000 0.000 0.242 66 D C 0.853 177.203 176.300 0.084 0.000 1.153 66 D CA -0.162 53.876 54.000 0.064 0.000 0.918 66 D CB 1.640 42.468 40.800 0.047 0.000 1.181 66 D HN 0.146 nan 8.370 nan 0.000 0.435 67 V N 2.177 122.149 119.914 0.096 0.000 2.614 67 V HA -0.081 4.039 4.120 0.000 0.000 0.291 67 V C 0.150 176.341 176.094 0.162 0.000 1.049 67 V CA -0.454 61.945 62.300 0.164 0.000 1.038 67 V CB 0.257 32.192 31.823 0.186 0.000 0.980 67 V HN 0.384 nan 8.190 nan 0.000 0.481 68 Y N 4.690 125.009 120.300 0.032 0.000 2.717 68 Y HA 0.086 4.636 4.550 0.000 0.000 0.330 68 Y C 1.266 177.172 175.900 0.010 0.000 1.217 68 Y CA 0.609 58.618 58.100 -0.152 0.000 1.506 68 Y CB 0.834 38.895 38.460 -0.665 0.000 1.268 68 Y HN 0.716 nan 8.280 nan 0.000 0.561 69 S N 3.291 118.609 115.700 -0.636 0.000 2.937 69 S HA 0.604 5.074 4.470 0.000 0.000 0.252 69 S C 0.341 174.590 174.600 -0.584 0.000 1.022 69 S CA -0.078 57.871 58.200 -0.418 0.000 1.079 69 S CB -0.232 62.869 63.200 -0.166 0.000 1.035 69 S HN 1.617 nan 8.310 nan 0.000 0.594 70 G N -0.376 107.696 108.800 -1.213 0.000 2.541 70 G HA2 0.455 4.415 3.960 0.000 0.000 0.686 70 G HA3 0.455 4.415 3.960 0.000 0.000 0.686 70 G C 0.082 174.774 174.900 -0.347 0.000 1.286 70 G CA -0.308 44.450 45.100 -0.570 0.000 0.894 70 G HN 2.019 nan 8.290 nan 0.000 0.575 71 G N -1.447 107.337 108.800 -0.028 0.000 2.655 71 G HA2 0.394 4.354 3.960 0.000 0.000 0.680 71 G HA3 0.394 4.354 3.960 0.000 0.000 0.680 71 G C 0.185 175.194 174.900 0.182 0.000 1.302 71 G CA 0.387 45.506 45.100 0.031 0.000 0.872 71 G HN 2.223 nan 8.290 nan 0.000 0.540 72 S N 1.966 117.753 115.700 0.144 0.000 2.525 72 S HA 0.396 4.866 4.470 0.000 0.000 0.285 72 S C -0.520 174.192 174.600 0.186 0.000 1.283 72 S CA 0.086 58.376 58.200 0.151 0.000 1.072 72 S CB 1.515 64.766 63.200 0.084 0.000 0.867 72 S HN 0.751 nan 8.310 nan 0.000 0.492 73 P HA 0.131 nan 4.420 nan 0.000 0.236 73 P C 0.897 178.095 177.300 -0.169 0.000 1.177 73 P CA 0.754 63.697 63.100 -0.262 0.000 0.773 73 P CB -0.235 31.164 31.700 -0.502 0.000 0.878 74 G N 0.420 109.203 108.800 -0.028 0.000 2.693 74 G HA2 -0.106 3.854 3.960 0.000 0.000 0.226 74 G HA3 -0.106 3.854 3.960 0.000 0.000 0.226 74 G C 0.728 175.651 174.900 0.039 0.000 1.354 74 G CA -0.107 44.998 45.100 0.007 0.000 0.873 74 G HN 0.360 nan 8.290 nan 0.000 0.562 75 A N -0.862 122.005 122.820 0.079 0.000 2.252 75 A HA 0.466 4.786 4.320 0.000 0.000 0.213 75 A C 0.600 178.267 177.584 0.139 0.000 1.188 75 A CA 1.395 53.534 52.037 0.170 0.000 0.863 75 A CB 0.143 19.230 19.000 0.145 0.000 0.893 75 A HN 0.612 nan 8.150 nan 0.000 0.495 76 D N 0.765 121.187 120.400 0.037 0.000 2.163 76 D HA 0.544 5.184 4.640 0.000 0.000 0.248 76 D C -0.128 176.056 176.300 -0.194 0.000 1.035 76 D CA -0.048 53.929 54.000 -0.038 0.000 0.872 76 D CB 1.092 41.908 40.800 0.026 0.000 1.183 76 D HN 0.069 nan 8.370 nan 0.000 0.445 77 R N 0.364 120.709 120.500 -0.259 0.000 2.771 77 R HA 0.505 4.845 4.340 0.000 0.000 0.274 77 R C -0.670 175.396 176.300 -0.390 0.000 0.987 77 R CA -0.995 54.891 56.100 -0.356 0.000 0.908 77 R CB 1.735 31.784 30.300 -0.419 0.000 1.213 77 R HN 0.323 nan 8.270 nan 0.000 0.468 78 V N -0.966 118.775 119.914 -0.290 0.000 2.539 78 V HA 0.691 4.811 4.120 0.000 0.000 0.292 78 V C -0.001 175.966 176.094 -0.213 0.000 1.045 78 V CA -0.729 61.426 62.300 -0.242 0.000 0.945 78 V CB 1.787 33.547 31.823 -0.106 0.000 0.993 78 V HN 0.356 nan 8.190 nan 0.000 0.464 79 V N 6.076 125.791 119.914 -0.331 0.000 2.487 79 V HA 0.702 4.822 4.120 0.000 0.000 0.298 79 V C -0.306 175.634 176.094 -0.257 0.000 1.028 79 V CA -0.286 61.748 62.300 -0.442 0.000 0.860 79 V CB 0.944 32.303 31.823 -0.775 0.000 0.991 79 V HN 1.011 nan 8.190 nan 0.000 0.427 80 F N 2.761 122.651 119.950 -0.101 0.000 2.664 80 F HA 0.880 5.407 4.527 0.000 0.000 0.329 80 F C -0.328 175.566 175.800 0.157 0.000 1.090 80 F CA -1.052 56.936 58.000 -0.020 0.000 0.978 80 F CB 1.420 40.413 39.000 -0.012 0.000 1.378 80 F HN 0.481 nan 8.300 nan 0.000 0.495 81 N N -1.015 117.894 118.700 0.348 0.000 2.815 81 N HA 0.267 5.007 4.740 0.000 0.000 0.315 81 N C -0.154 175.597 175.510 0.401 0.000 1.320 81 N CA -0.667 52.551 53.050 0.279 0.000 0.846 81 N CB 0.530 39.114 38.487 0.161 0.000 1.344 81 N HN 0.778 nan 8.380 nan 0.000 0.593 82 E N -0.807 119.590 120.200 0.329 0.000 2.418 82 E HA -0.000 4.350 4.350 0.000 0.000 0.197 82 E C 0.020 176.800 176.600 0.300 0.000 1.026 82 E CA 0.506 57.146 56.400 0.401 0.000 0.862 82 E CB -0.387 29.508 29.700 0.324 0.000 0.799 82 E HN 0.575 nan 8.360 nan 0.000 0.518 83 N N 1.413 120.197 118.700 0.140 0.000 2.314 83 N HA -0.035 4.705 4.740 0.000 0.000 0.200 83 N C -0.090 175.320 175.510 -0.167 0.000 1.135 83 N CA -0.217 52.838 53.050 0.009 0.000 0.835 83 N CB 0.174 38.667 38.487 0.010 0.000 0.989 83 N HN -0.024 nan 8.380 nan 0.000 0.478 84 N N 1.659 120.181 118.700 -0.297 0.000 2.727 84 N HA -0.217 4.523 4.740 0.000 0.000 0.249 84 N C -1.248 174.116 175.510 -0.243 0.000 1.048 84 N CA 0.829 53.524 53.050 -0.590 0.000 0.714 84 N CB -1.011 36.762 38.487 -1.190 0.000 0.959 84 N HN 0.457 nan 8.380 nan 0.000 0.544 85 Q N -0.129 119.631 119.800 -0.067 0.000 2.266 85 Q HA 0.498 4.838 4.340 0.000 0.000 0.261 85 Q C -0.275 175.731 176.000 0.010 0.000 0.985 85 Q CA -1.054 54.730 55.803 -0.031 0.000 0.873 85 Q CB 1.691 30.432 28.738 0.006 0.000 1.306 85 Q HN 0.317 nan 8.270 nan 0.000 0.447 86 L N 1.504 122.707 121.223 -0.033 0.000 2.319 86 L HA 0.304 4.644 4.340 0.000 0.000 0.280 86 L C 0.285 177.063 176.870 -0.153 0.000 1.099 86 L CA 0.610 55.405 54.840 -0.074 0.000 0.828 86 L CB 0.899 42.903 42.059 -0.090 0.000 1.150 86 L HN 0.857 nan 8.230 nan 0.000 0.442 87 A N 3.594 126.213 122.820 -0.335 0.000 1.901 87 A HA 0.658 4.978 4.320 0.000 0.000 0.210 87 A C 0.906 177.998 177.584 -0.820 0.000 1.208 87 A CA 0.904 52.524 52.037 -0.694 0.000 0.644 87 A CB -0.487 17.770 19.000 -1.239 0.000 0.863 87 A HN 0.940 nan 8.150 nan 0.000 0.454 88 G N -2.535 105.810 108.800 -0.757 0.000 2.430 88 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 88 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 88 G C -1.879 172.724 174.900 -0.494 0.000 1.330 88 G CA 0.064 44.888 45.100 -0.460 0.000 0.813 88 G HN 0.543 nan 8.290 nan 0.000 0.487 89 V N 1.368 121.021 119.914 -0.435 0.000 2.444 89 V HA 0.672 4.792 4.120 0.000 0.000 0.294 89 V C 0.259 176.144 176.094 -0.349 0.000 1.022 89 V CA -0.542 61.477 62.300 -0.468 0.000 0.850 89 V CB 0.799 32.211 31.823 -0.686 0.000 0.992 89 V HN 0.897 nan 8.190 nan 0.000 0.426 90 I N 1.321 121.652 120.570 -0.397 0.000 3.108 90 I HA 0.964 5.134 4.170 0.000 0.000 0.312 90 I C -0.540 175.499 176.117 -0.130 0.000 1.095 90 I CA -0.551 60.555 61.300 -0.323 0.000 1.000 90 I CB 2.709 40.356 38.000 -0.588 0.000 1.229 90 I HN 0.554 nan 8.210 nan 0.000 0.454 91 T N -0.381 114.247 114.554 0.124 0.000 2.932 91 T HA 0.380 4.730 4.350 0.000 0.000 0.318 91 T C 0.063 174.934 174.700 0.286 0.000 1.265 91 T CA -0.379 61.839 62.100 0.196 0.000 1.036 91 T CB 1.240 70.188 68.868 0.132 0.000 1.209 91 T HN 0.733 nan 8.240 nan 0.000 0.484 92 H N 1.672 120.851 119.070 0.182 0.000 2.535 92 H HA 0.158 4.714 4.556 0.000 0.000 0.273 92 H C 0.829 176.168 175.328 0.018 0.000 0.983 92 H CA 0.621 56.646 56.048 -0.039 0.000 1.238 92 H CB 0.091 29.775 29.762 -0.131 0.000 1.412 92 H HN 0.482 nan 8.280 nan 0.000 0.562 93 T N 0.264 114.922 114.554 0.172 0.000 2.867 93 T HA 0.242 4.592 4.350 0.000 0.000 0.297 93 T C 1.238 176.000 174.700 0.102 0.000 0.989 93 T CA 0.955 63.122 62.100 0.112 0.000 1.159 93 T CB 0.503 69.429 68.868 0.097 0.000 0.928 93 T HN 0.626 nan 8.240 nan 0.000 0.538 94 G N 1.690 110.535 108.800 0.075 0.000 2.179 94 G HA2 -0.020 3.940 3.960 0.000 0.000 0.260 94 G HA3 -0.020 3.940 3.960 0.000 0.000 0.260 94 G C 0.145 175.088 174.900 0.072 0.000 0.977 94 G CA 0.023 45.163 45.100 0.068 0.000 0.641 94 G HN 1.147 nan 8.290 nan 0.000 0.533 95 A N -1.149 121.718 122.820 0.077 0.000 2.346 95 A HA 1.121 5.441 4.320 0.000 0.000 0.313 95 A C 0.290 177.894 177.584 0.032 0.000 1.140 95 A CA 0.845 52.925 52.037 0.071 0.000 0.826 95 A CB 1.340 20.404 19.000 0.107 0.000 1.332 95 A HN 2.001 nan 8.150 nan 0.000 0.457 96 S N -1.530 114.181 115.700 0.018 0.000 2.667 96 S HA 0.653 5.123 4.470 0.000 0.000 0.292 96 S C 0.695 175.283 174.600 -0.020 0.000 1.126 96 S CA -0.197 57.998 58.200 -0.010 0.000 0.881 96 S CB 0.872 64.070 63.200 -0.003 0.000 1.132 96 S HN 2.561 nan 8.310 nan 0.000 0.492 97 G N 0.665 109.442 108.800 -0.039 0.000 2.305 97 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 97 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 97 G C 0.436 175.313 174.900 -0.039 0.000 1.036 97 G CA 1.136 46.215 45.100 -0.035 0.000 0.887 97 G HN 2.103 nan 8.290 nan 0.000 0.505 98 N N -1.980 116.651 118.700 -0.114 0.000 2.800 98 N HA -0.186 4.554 4.740 0.000 0.000 0.250 98 N C 0.528 175.985 175.510 -0.090 0.000 1.078 98 N CA 1.448 54.377 53.050 -0.202 0.000 0.804 98 N CB -0.954 37.463 38.487 -0.116 0.000 1.135 98 N HN 0.729 nan 8.380 nan 0.000 0.565 99 N N -0.444 118.240 118.700 -0.027 0.000 2.413 99 N HA 0.473 5.213 4.740 0.000 0.000 0.266 99 N C -0.358 175.115 175.510 -0.061 0.000 1.238 99 N CA 0.372 53.447 53.050 0.040 0.000 0.972 99 N CB 0.210 38.757 38.487 0.100 0.000 1.210 99 N HN 0.065 nan 8.380 nan 0.000 0.547 100 F N -0.591 119.524 119.950 0.275 0.000 2.577 100 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 100 F C 0.344 176.332 175.800 0.314 0.000 1.065 100 F CA -0.908 57.234 58.000 0.236 0.000 0.929 100 F CB 1.403 40.559 39.000 0.260 0.000 1.237 100 F HN 0.112 nan 8.300 nan 0.000 0.468 101 V N -1.433 118.772 119.914 0.486 0.000 3.046 101 V HA 0.646 4.766 4.120 0.000 0.000 0.316 101 V C -0.787 175.455 176.094 0.247 0.000 1.104 101 V CA -0.996 61.547 62.300 0.404 0.000 1.006 101 V CB 1.774 33.741 31.823 0.239 0.000 1.058 101 V HN 0.811 nan 8.190 nan 0.000 0.440 102 E N 0.468 120.733 120.200 0.108 0.000 2.266 102 E HA 0.414 4.764 4.350 0.000 0.000 0.277 102 E C -0.996 175.598 176.600 -0.010 0.000 1.018 102 E CA -0.624 55.682 56.400 -0.157 0.000 0.840 102 E CB 1.328 30.880 29.700 -0.246 0.000 1.082 102 E HN 0.933 nan 8.360 nan 0.000 0.395 103 c N 3.928 122.526 118.600 -0.003 0.000 2.576 103 c HA 0.255 4.825 4.570 0.000 0.000 0.401 103 c C 0.897 175.064 174.090 0.129 0.000 1.314 103 c CA -0.576 55.810 56.329 0.095 0.000 1.855 103 c CB -0.717 41.878 42.510 0.141 0.000 2.537 103 c HN 0.740 nan 8.230 nan 0.000 0.578 104 T N 0.000 114.612 114.554 0.096 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 0.055 0.000 1.349 104 T CB 0.000 68.891 68.868 0.039 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658