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 1tto_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF DATA SEQUENCE SVSSPYYEYP 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 c N 1.992 120.570 118.600 -0.038 0.000 2.319 2 c HA 0.463 5.033 4.570 0.000 0.000 0.323 2 c C 1.289 175.337 174.090 -0.070 0.000 1.277 2 c CA -0.543 55.768 56.329 -0.030 0.000 1.517 2 c CB 0.822 43.314 42.510 -0.030 0.000 2.206 2 c HN 0.879 nan 8.230 nan 0.000 0.486 3 D N 0.657 121.014 120.400 -0.072 0.000 2.149 3 D HA -0.094 4.546 4.640 0.000 0.000 0.198 3 D C -0.223 175.742 176.300 -0.559 0.000 0.990 3 D CA 1.886 55.725 54.000 -0.268 0.000 0.839 3 D CB 0.145 40.851 40.800 -0.157 0.000 0.948 3 D HN 0.687 nan 8.370 nan 0.000 0.460 4 Y N -1.004 119.321 120.300 0.042 0.000 2.386 4 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 4 Y C -0.312 175.602 175.900 0.023 0.000 1.002 4 Y CA -0.757 57.374 58.100 0.051 0.000 1.068 4 Y CB 2.238 40.764 38.460 0.109 0.000 1.203 4 Y HN -0.430 nan 8.280 nan 0.000 0.443 5 T N 2.940 117.564 114.554 0.117 0.000 2.791 5 T HA 0.408 4.758 4.350 0.000 0.000 0.288 5 T C -0.958 173.767 174.700 0.043 0.000 0.999 5 T CA -0.423 61.690 62.100 0.021 0.000 0.952 5 T CB 0.035 68.898 68.868 -0.009 0.000 0.938 5 T HN 0.637 nan 8.240 nan 0.000 0.444 6 c N 3.915 122.518 118.600 0.005 0.000 2.294 6 c HA 0.800 5.370 4.570 0.000 0.000 0.319 6 c C 1.606 175.701 174.090 0.007 0.000 1.164 6 c CA -0.199 56.159 56.329 0.049 0.000 1.497 6 c CB -0.586 42.009 42.510 0.143 0.000 2.061 6 c HN 1.278 nan 8.230 nan 0.000 0.438 7 G N 3.995 112.809 108.800 0.024 0.000 2.596 7 G HA2 -0.327 3.633 3.960 0.000 0.000 0.304 7 G HA3 -0.327 3.633 3.960 0.000 0.000 0.304 7 G C 1.111 176.000 174.900 -0.018 0.000 1.189 7 G CA 0.936 46.046 45.100 0.016 0.000 0.986 7 G HN 1.361 nan 8.290 nan 0.000 0.548 8 S N 0.707 116.387 115.700 -0.034 0.000 2.540 8 S HA 0.268 4.738 4.470 0.000 0.000 0.218 8 S C 0.611 175.145 174.600 -0.109 0.000 0.977 8 S CA 0.623 58.791 58.200 -0.053 0.000 0.918 8 S CB 0.078 63.258 63.200 -0.033 0.000 0.806 8 S HN 0.632 nan 8.310 nan 0.000 0.496 9 N N 1.670 120.267 118.700 -0.171 0.000 2.529 9 N HA 0.262 5.002 4.740 0.000 0.000 0.278 9 N C -1.120 174.089 175.510 -0.501 0.000 1.146 9 N CA -0.184 52.644 53.050 -0.370 0.000 0.980 9 N CB 1.370 39.561 38.487 -0.494 0.000 1.124 9 N HN 0.334 nan 8.380 nan 0.000 0.458 10 c N 4.451 122.743 118.600 -0.513 0.000 2.301 10 c HA 0.558 5.128 4.570 0.000 0.000 0.323 10 c C -1.253 172.655 174.090 -0.304 0.000 1.265 10 c CA -0.596 55.536 56.329 -0.328 0.000 1.503 10 c CB -1.706 40.718 42.510 -0.143 0.000 2.195 10 c HN 0.550 nan 8.230 nan 0.000 0.477 11 Y N 3.587 123.934 120.300 0.077 0.000 2.429 11 Y HA 0.595 5.145 4.550 0.000 0.000 0.342 11 Y C 0.694 176.679 175.900 0.142 0.000 1.004 11 Y CA -0.643 57.514 58.100 0.094 0.000 1.075 11 Y CB 1.725 40.236 38.460 0.085 0.000 1.214 11 Y HN 0.720 nan 8.280 nan 0.000 0.455 12 S N -0.355 115.519 115.700 0.290 0.000 2.654 12 S HA 0.310 4.781 4.470 0.000 0.000 0.283 12 S C 0.797 175.527 174.600 0.218 0.000 1.180 12 S CA -0.470 57.849 58.200 0.198 0.000 1.021 12 S CB 1.570 64.840 63.200 0.116 0.000 1.018 12 S HN 0.611 nan 8.310 nan 0.000 0.532 13 S N 1.500 117.319 115.700 0.198 0.000 2.402 13 S HA -0.148 4.322 4.470 0.000 0.000 0.233 13 S C 2.180 176.825 174.600 0.074 0.000 1.030 13 S CA 1.659 59.971 58.200 0.185 0.000 1.003 13 S CB -0.753 62.528 63.200 0.136 0.000 0.813 13 S HN 0.939 nan 8.310 nan 0.000 0.477 14 S N 1.723 117.457 115.700 0.055 0.000 2.387 14 S HA -0.101 4.369 4.470 0.000 0.000 0.226 14 S C 1.345 175.946 174.600 0.002 0.000 1.026 14 S CA 0.972 59.183 58.200 0.019 0.000 0.972 14 S CB -0.401 62.812 63.200 0.022 0.000 0.814 14 S HN 0.362 nan 8.310 nan 0.000 0.477 15 D N 1.655 122.068 120.400 0.021 0.000 2.117 15 D HA -0.014 4.626 4.640 0.000 0.000 0.198 15 D C 2.187 178.422 176.300 -0.110 0.000 0.982 15 D CA 0.997 54.984 54.000 -0.021 0.000 0.828 15 D CB -0.483 40.337 40.800 0.033 0.000 0.967 15 D HN 0.317 nan 8.370 nan 0.000 0.464 16 V N 0.822 120.666 119.914 -0.117 0.000 2.295 16 V HA -0.228 3.892 4.120 0.000 0.000 0.246 16 V C 2.641 178.643 176.094 -0.152 0.000 1.049 16 V CA 1.884 64.060 62.300 -0.206 0.000 1.024 16 V CB -0.627 31.035 31.823 -0.269 0.000 0.648 16 V HN 0.188 nan 8.190 nan 0.000 0.447 17 S N -0.600 115.040 115.700 -0.100 0.000 2.370 17 S HA -0.252 4.218 4.470 0.000 0.000 0.226 17 S C 2.084 176.621 174.600 -0.105 0.000 1.033 17 S CA 2.471 60.612 58.200 -0.098 0.000 1.011 17 S CB -0.438 62.724 63.200 -0.063 0.000 0.852 17 S HN 0.712 nan 8.310 nan 0.000 0.457 18 T N 1.972 116.477 114.554 -0.081 0.000 2.674 18 T HA -0.029 4.321 4.350 0.000 0.000 0.265 18 T C 2.084 176.737 174.700 -0.079 0.000 1.039 18 T CA 1.496 63.555 62.100 -0.069 0.000 1.150 18 T CB -0.796 68.048 68.868 -0.041 0.000 0.864 18 T HN 0.550 nan 8.240 nan 0.000 0.427 19 A N 0.981 123.756 122.820 -0.074 0.000 1.902 19 A HA -0.158 4.162 4.320 0.000 0.000 0.217 19 A C 2.276 179.801 177.584 -0.098 0.000 1.181 19 A CA 1.889 53.920 52.037 -0.011 0.000 0.623 19 A CB -0.747 18.244 19.000 -0.014 0.000 0.818 19 A HN 0.575 nan 8.150 nan 0.000 0.443 20 Q N -0.557 119.151 119.800 -0.153 0.000 2.084 20 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 20 Q C 2.220 177.983 176.000 -0.396 0.000 0.978 20 Q CA 1.566 57.211 55.803 -0.264 0.000 0.844 20 Q CB -0.353 28.252 28.738 -0.220 0.000 0.898 20 Q HN 0.601 nan 8.270 nan 0.000 0.426 21 A N 0.816 123.478 122.820 -0.263 0.000 1.883 21 A HA -0.177 4.143 4.320 0.000 0.000 0.217 21 A C 2.281 179.714 177.584 -0.251 0.000 1.186 21 A CA 1.872 53.779 52.037 -0.217 0.000 0.624 21 A CB -1.052 17.864 19.000 -0.139 0.000 0.822 21 A HN 0.567 nan 8.150 nan 0.000 0.444 22 A N -0.681 121.971 122.820 -0.281 0.000 1.933 22 A HA 0.143 4.463 4.320 0.000 0.000 0.218 22 A C 2.394 179.610 177.584 -0.613 0.000 1.175 22 A CA 1.912 53.747 52.037 -0.337 0.000 0.628 22 A CB -1.297 17.565 19.000 -0.230 0.000 0.814 22 A HN 0.728 nan 8.150 nan 0.000 0.444 23 G N -1.934 106.320 108.800 -0.910 0.000 2.402 23 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 23 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 23 G C 1.548 176.146 174.900 -0.505 0.000 1.162 23 G CA 1.174 45.730 45.100 -0.906 0.000 0.777 23 G HN 0.541 nan 8.290 nan 0.000 0.539 24 Y N 1.474 121.226 120.300 -0.913 0.000 2.181 24 Y HA -0.073 4.478 4.550 0.000 0.000 0.288 24 Y C 2.739 178.498 175.900 -0.235 0.000 1.146 24 Y CA 2.037 59.730 58.100 -0.679 0.000 1.164 24 Y CB -0.163 37.890 38.460 -0.679 0.000 0.982 24 Y HN 0.211 nan 8.280 nan 0.000 0.515 25 K N 0.050 120.268 120.400 -0.303 0.000 2.063 25 K HA -0.184 4.136 4.320 0.000 0.000 0.208 25 K C 1.963 178.412 176.600 -0.252 0.000 1.048 25 K CA 1.850 57.984 56.287 -0.256 0.000 0.928 25 K CB -0.366 32.043 32.500 -0.152 0.000 0.713 25 K HN 0.438 nan 8.250 nan 0.000 0.442 26 L N -0.188 120.914 121.223 -0.201 0.000 2.056 26 L HA -0.169 4.171 4.340 0.000 0.000 0.207 26 L C 2.668 179.461 176.870 -0.129 0.000 1.078 26 L CA 1.606 56.381 54.840 -0.108 0.000 0.749 26 L CB -0.614 41.439 42.059 -0.009 0.000 0.901 26 L HN 0.398 nan 8.230 nan 0.000 0.433 27 H N 0.078 119.012 119.070 -0.226 0.000 2.353 27 H HA -0.221 4.335 4.556 0.000 0.000 0.300 27 H C 2.180 177.293 175.328 -0.359 0.000 1.090 27 H CA 2.076 57.959 56.048 -0.275 0.000 1.327 27 H CB 0.120 29.723 29.762 -0.265 0.000 1.383 27 H HN 0.299 nan 8.280 nan 0.000 0.508 28 E N -0.479 119.335 120.200 -0.643 0.000 2.072 28 E HA -0.145 4.205 4.350 0.000 0.000 0.191 28 E C 0.826 177.212 176.600 -0.357 0.000 0.985 28 E CA 1.254 57.307 56.400 -0.578 0.000 0.801 28 E CB 0.118 29.474 29.700 -0.573 0.000 0.750 28 E HN 0.592 nan 8.360 nan 0.000 0.452 29 D N -0.824 119.414 120.400 -0.271 0.000 2.328 29 D HA 0.080 4.720 4.640 0.000 0.000 0.221 29 D C 0.538 176.750 176.300 -0.147 0.000 1.072 29 D CA 0.740 54.638 54.000 -0.171 0.000 0.850 29 D CB 0.482 41.210 40.800 -0.121 0.000 0.922 29 D HN 0.307 nan 8.370 nan 0.000 0.516 30 G N 1.591 110.273 108.800 -0.197 0.000 2.323 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 30 G C 0.014 174.878 174.900 -0.059 0.000 1.040 30 G CA 0.406 45.424 45.100 -0.136 0.000 0.942 30 G HN 0.354 nan 8.290 nan 0.000 0.506 31 E N -1.109 119.067 120.200 -0.040 0.000 2.393 31 E HA 0.828 5.179 4.350 0.000 0.000 0.265 31 E C 0.309 176.952 176.600 0.072 0.000 0.941 31 E CA -0.304 56.103 56.400 0.012 0.000 0.801 31 E CB 1.895 31.594 29.700 -0.001 0.000 1.313 31 E HN 0.490 nan 8.360 nan 0.000 0.435 32 T N -2.635 111.984 114.554 0.108 0.000 2.816 32 T HA 0.713 5.063 4.350 0.000 0.000 0.299 32 T C -0.920 173.896 174.700 0.194 0.000 1.230 32 T CA -0.850 61.364 62.100 0.190 0.000 1.007 32 T CB 1.066 70.046 68.868 0.187 0.000 1.289 32 T HN 0.382 nan 8.240 nan 0.000 0.508 33 V N -2.376 117.709 119.914 0.286 0.000 3.007 33 V HA 0.990 5.110 4.120 0.000 0.000 0.311 33 V C 0.412 176.694 176.094 0.312 0.000 1.120 33 V CA -0.173 62.256 62.300 0.215 0.000 0.980 33 V CB 0.660 32.578 31.823 0.159 0.000 1.033 33 V HN 2.324 nan 8.190 nan 0.000 0.429 34 G N 2.280 111.191 108.800 0.186 0.000 2.705 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 0.512 175.557 174.900 0.242 0.000 1.285 34 G CA 0.334 45.611 45.100 0.293 0.000 0.800 34 G HN 2.350 nan 8.290 nan 0.000 0.611 35 S N -0.174 115.650 115.700 0.205 0.000 2.469 35 S HA -0.076 4.394 4.470 0.000 0.000 0.238 35 S C 1.387 176.070 174.600 0.137 0.000 0.998 35 S CA 1.452 59.737 58.200 0.142 0.000 0.957 35 S CB 0.001 63.270 63.200 0.115 0.000 0.764 35 S HN 0.662 nan 8.310 nan 0.000 0.514 36 N N 1.358 120.171 118.700 0.188 0.000 2.268 36 N HA 0.184 4.924 4.740 0.000 0.000 0.204 36 N C -0.578 174.939 175.510 0.011 0.000 1.124 36 N CA 0.365 53.469 53.050 0.090 0.000 0.838 36 N CB 0.339 38.900 38.487 0.124 0.000 0.994 36 N HN 0.316 nan 8.380 nan 0.000 0.489 37 S N 0.829 116.602 115.700 0.121 0.000 3.527 37 S HA -0.216 4.254 4.470 0.000 0.000 0.409 37 S C -0.444 174.244 174.600 0.147 0.000 0.900 37 S CA 0.357 58.647 58.200 0.150 0.000 1.320 37 S CB -1.895 61.377 63.200 0.120 0.000 0.915 37 S HN 0.353 nan 8.310 nan 0.000 0.575 38 Y N 1.922 122.386 120.300 0.275 0.000 2.299 38 Y HA 0.480 5.030 4.550 0.001 0.000 0.326 38 Y C -1.243 174.895 175.900 0.396 0.000 1.164 38 Y CA -1.800 56.429 58.100 0.216 0.000 1.234 38 Y CB 0.825 39.296 38.460 0.018 0.000 1.219 38 Y HN 0.180 nan 8.280 nan 0.000 0.497 39 P HA 0.221 nan 4.420 nan 0.000 0.280 39 P C -1.281 176.191 177.300 0.286 0.000 1.272 39 P CA -0.211 63.174 63.100 0.475 0.000 0.819 39 P CB 1.888 33.942 31.700 0.590 0.000 1.122 40 H N -2.463 116.793 119.070 0.311 0.000 2.977 40 H HA 0.413 4.969 4.556 0.000 0.000 0.350 40 H C -0.653 174.860 175.328 0.308 0.000 1.238 40 H CA -0.962 55.243 56.048 0.261 0.000 1.124 40 H CB 1.153 30.964 29.762 0.081 0.000 1.866 40 H HN 0.388 nan 8.280 nan 0.000 0.550 41 E N 0.805 121.253 120.200 0.413 0.000 2.442 41 E HA 0.006 4.356 4.350 0.000 0.000 0.262 41 E C -1.343 175.395 176.600 0.231 0.000 1.004 41 E CA 0.016 56.468 56.400 0.086 0.000 0.928 41 E CB 0.483 30.159 29.700 -0.039 0.000 0.937 41 E HN 0.335 nan 8.360 nan 0.000 0.446 42 F N 4.373 124.308 119.950 -0.024 0.000 2.375 42 F HA 0.303 4.831 4.527 0.000 0.000 0.361 42 F C 0.716 176.560 175.800 0.072 0.000 1.117 42 F CA -0.665 57.392 58.000 0.096 0.000 1.037 42 F CB 0.738 39.776 39.000 0.064 0.000 1.192 42 F HN 0.449 nan 8.300 nan 0.000 0.452 43 R N 2.603 122.780 120.500 -0.539 0.000 2.240 43 R HA -0.035 4.305 4.340 0.000 0.000 0.203 43 R C 0.248 176.056 176.300 -0.819 0.000 1.011 43 R CA 0.529 56.263 56.100 -0.610 0.000 1.007 43 R CB -0.296 29.612 30.300 -0.653 0.000 0.911 43 R HN 0.786 nan 8.270 nan 0.000 0.468 44 N N -0.424 117.489 118.700 -1.312 0.000 2.746 44 N HA -0.176 4.564 4.740 0.000 0.000 0.250 44 N C -0.319 174.909 175.510 -0.469 0.000 1.055 44 N CA 0.322 52.921 53.050 -0.752 0.000 0.699 44 N CB -1.452 36.919 38.487 -0.195 0.000 0.919 44 N HN 0.304 nan 8.380 nan 0.000 0.548 45 W N -0.116 120.989 121.300 -0.326 0.000 2.465 45 W HA 0.110 4.769 4.660 -0.000 0.000 0.268 45 W C 1.697 178.080 176.519 -0.227 0.000 1.242 45 W CA 0.694 57.918 57.345 -0.202 0.000 1.248 45 W CB -0.153 29.232 29.460 -0.125 0.000 1.118 45 W HN 0.418 nan 8.180 nan 0.000 0.587 46 N N -0.374 118.242 118.700 -0.140 0.000 2.461 46 N HA 0.095 4.835 4.740 0.000 0.000 0.188 46 N C 1.208 176.379 175.510 -0.566 0.000 1.134 46 N CA 0.552 53.378 53.050 -0.374 0.000 0.878 46 N CB -0.113 38.028 38.487 -0.578 0.000 0.972 46 N HN 0.057 nan 8.380 nan 0.000 0.456 47 G N 1.062 109.584 108.800 -0.464 0.000 2.314 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.292 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.292 47 G C -0.363 174.304 174.900 -0.388 0.000 1.059 47 G CA -0.290 44.598 45.100 -0.353 0.000 0.982 47 G HN 0.182 nan 8.290 nan 0.000 0.505 48 F N 0.086 119.841 119.950 -0.324 0.000 2.484 48 F HA 0.350 4.877 4.527 0.000 0.000 0.360 48 F C 0.975 176.403 175.800 -0.620 0.000 1.101 48 F CA -1.128 56.554 58.000 -0.529 0.000 1.251 48 F CB 0.831 39.290 39.000 -0.902 0.000 1.132 48 F HN 0.151 nan 8.300 nan 0.000 0.570 49 D N 3.229 123.534 120.400 -0.159 0.000 2.435 49 D HA 0.160 4.800 4.640 0.000 0.000 0.230 49 D C -0.989 175.328 176.300 0.028 0.000 1.215 49 D CA -0.036 53.923 54.000 -0.068 0.000 0.947 49 D CB -0.462 40.346 40.800 0.013 0.000 1.048 49 D HN 0.031 nan 8.370 nan 0.000 0.512 50 F N 1.053 121.041 119.950 0.064 0.000 2.385 50 F HA 0.190 4.717 4.527 -0.000 0.000 0.336 50 F C 1.901 177.749 175.800 0.080 0.000 1.100 50 F CA -1.305 56.712 58.000 0.027 0.000 1.116 50 F CB 1.627 40.571 39.000 -0.093 0.000 1.166 50 F HN 0.311 nan 8.300 nan 0.000 0.511 51 S N 0.024 115.885 115.700 0.268 0.000 2.548 51 S HA 0.197 4.667 4.470 0.000 0.000 0.215 51 S C 0.235 174.929 174.600 0.158 0.000 0.976 51 S CA 0.078 58.379 58.200 0.170 0.000 0.908 51 S CB -0.780 62.488 63.200 0.113 0.000 0.781 51 S HN 0.386 nan 8.310 nan 0.000 0.519 52 V N 0.808 120.839 119.914 0.195 0.000 2.834 52 V HA 0.796 4.916 4.120 0.000 0.000 0.313 52 V C 0.282 176.525 176.094 0.249 0.000 1.060 52 V CA -0.784 61.619 62.300 0.172 0.000 0.989 52 V CB 1.231 33.123 31.823 0.116 0.000 1.041 52 V HN 0.387 nan 8.190 nan 0.000 0.459 53 S N 2.727 118.497 115.700 0.116 0.000 2.589 53 S HA 0.501 4.971 4.470 0.000 0.000 0.265 53 S C 0.369 174.832 174.600 -0.230 0.000 1.342 53 S CA 0.075 58.277 58.200 0.002 0.000 1.005 53 S CB 0.763 63.951 63.200 -0.020 0.000 0.909 53 S HN 1.903 nan 8.310 nan 0.000 0.555 54 S N 0.278 115.674 115.700 -0.507 0.000 2.747 54 S HA 0.748 5.218 4.470 0.000 0.000 0.300 54 S C -2.942 171.418 174.600 -0.400 0.000 1.121 54 S CA -1.403 56.239 58.200 -0.930 0.000 0.995 54 S CB -0.374 62.185 63.200 -1.068 0.000 1.113 54 S HN 0.631 nan 8.310 nan 0.000 0.547 55 P HA 0.313 nan 4.420 nan 0.000 0.270 55 P C -1.210 175.703 177.300 -0.645 0.000 1.223 55 P CA -0.064 62.723 63.100 -0.522 0.000 0.785 55 P CB 0.053 31.515 31.700 -0.397 0.000 0.923 56 Y N -0.229 119.837 120.300 -0.389 0.000 2.567 56 Y HA 0.586 5.136 4.550 0.000 0.000 0.333 56 Y C -0.162 175.320 175.900 -0.697 0.000 1.106 56 Y CA -0.178 57.720 58.100 -0.336 0.000 1.157 56 Y CB 1.137 39.624 38.460 0.045 0.000 1.277 56 Y HN 0.295 nan 8.280 nan 0.000 0.490 57 Y N -0.633 119.542 120.300 -0.209 0.000 2.504 57 Y HA 0.392 4.942 4.550 -0.000 0.000 0.344 57 Y C -0.635 175.003 175.900 -0.437 0.000 1.023 57 Y CA -1.487 56.389 58.100 -0.373 0.000 1.020 57 Y CB 2.020 39.989 38.460 -0.819 0.000 1.282 57 Y HN 0.540 nan 8.280 nan 0.000 0.454 58 E N 1.389 121.591 120.200 0.004 0.000 2.221 58 E HA 0.632 4.982 4.350 0.000 0.000 0.268 58 E C -1.965 174.758 176.600 0.206 0.000 0.933 58 E CA -1.005 55.380 56.400 -0.025 0.000 0.809 58 E CB 2.862 32.548 29.700 -0.023 0.000 1.190 58 E HN 0.562 nan 8.360 nan 0.000 0.406 59 Y N 1.138 121.447 120.300 0.015 0.000 2.513 59 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 59 Y C -2.864 172.887 175.900 -0.248 0.000 1.055 59 Y CA -2.405 55.699 58.100 0.007 0.000 1.020 59 Y CB 2.488 41.058 38.460 0.183 0.000 1.301 59 Y HN 0.476 nan 8.280 nan 0.000 0.453 60 P HA 0.307 nan 4.420 nan 0.000 0.271 60 P C -1.090 175.960 177.300 -0.416 0.000 1.218 60 P CA 0.105 62.716 63.100 -0.815 0.000 0.780 60 P CB 0.941 31.833 31.700 -1.347 0.000 0.901 61 I N 2.880 123.263 120.570 -0.311 0.000 2.439 61 I HA 0.310 4.480 4.170 0.000 0.000 0.285 61 I C -1.216 174.766 176.117 -0.225 0.000 1.021 61 I CA -0.985 60.138 61.300 -0.295 0.000 1.091 61 I CB 0.658 38.358 38.000 -0.500 0.000 1.242 61 I HN 0.095 nan 8.210 nan 0.000 0.439 62 L N 6.690 127.851 121.223 -0.105 0.000 2.292 62 L HA 0.328 4.668 4.340 0.000 0.000 0.284 62 L C 1.544 178.524 176.870 0.184 0.000 1.065 62 L CA -0.425 54.439 54.840 0.040 0.000 0.806 62 L CB 1.725 43.823 42.059 0.065 0.000 1.175 62 L HN 0.773 nan 8.230 nan 0.000 0.431 63 S N -0.479 115.373 115.700 0.253 0.000 2.537 63 S HA -0.147 4.323 4.470 0.000 0.000 0.240 63 S C 1.630 176.330 174.600 0.165 0.000 0.981 63 S CA 0.881 59.240 58.200 0.266 0.000 0.948 63 S CB -0.278 62.993 63.200 0.119 0.000 0.759 63 S HN 0.821 nan 8.310 nan 0.000 0.531 64 S N 0.137 115.913 115.700 0.127 0.000 2.501 64 S HA 0.419 4.889 4.470 0.000 0.000 0.220 64 S C 1.762 176.415 174.600 0.089 0.000 0.997 64 S CA 0.590 58.843 58.200 0.088 0.000 0.919 64 S CB -0.659 62.582 63.200 0.069 0.000 0.778 64 S HN 1.455 nan 8.310 nan 0.000 0.523 65 G N 0.955 109.820 108.800 0.110 0.000 2.199 65 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 65 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 65 G C -0.403 174.528 174.900 0.053 0.000 0.982 65 G CA 0.179 45.331 45.100 0.086 0.000 0.632 65 G HN 0.566 nan 8.290 nan 0.000 0.529 66 D N 0.411 120.844 120.400 0.055 0.000 2.264 66 D HA 0.472 5.113 4.640 0.000 0.000 0.249 66 D C 0.851 177.188 176.300 0.061 0.000 1.070 66 D CA -0.342 53.686 54.000 0.047 0.000 0.912 66 D CB 1.969 42.795 40.800 0.043 0.000 1.193 66 D HN 0.093 nan 8.370 nan 0.000 0.427 67 V N 2.290 122.242 119.914 0.063 0.000 2.655 67 V HA -0.135 3.985 4.120 0.000 0.000 0.300 67 V C 0.228 176.413 176.094 0.153 0.000 1.044 67 V CA -0.174 62.195 62.300 0.115 0.000 1.095 67 V CB -0.008 31.871 31.823 0.093 0.000 0.952 67 V HN 0.403 nan 8.190 nan 0.000 0.485 68 Y N 4.678 125.023 120.300 0.076 0.000 2.717 68 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 68 Y C 1.157 177.101 175.900 0.072 0.000 1.217 68 Y CA 0.452 58.538 58.100 -0.023 0.000 1.506 68 Y CB 0.845 39.120 38.460 -0.308 0.000 1.268 68 Y HN 0.709 nan 8.280 nan 0.000 0.561 69 S N 3.177 118.502 115.700 -0.627 0.000 3.082 69 S HA 0.575 5.045 4.470 0.000 0.000 0.253 69 S C 0.086 174.321 174.600 -0.608 0.000 0.961 69 S CA -0.103 57.824 58.200 -0.454 0.000 1.129 69 S CB -0.328 62.764 63.200 -0.180 0.000 1.083 69 S HN 1.661 nan 8.310 nan 0.000 0.605 70 G N -0.609 107.419 108.800 -1.286 0.000 2.576 70 G HA2 0.474 4.434 3.960 0.000 0.000 0.686 70 G HA3 0.474 4.434 3.960 0.000 0.000 0.686 70 G C 0.132 174.895 174.900 -0.229 0.000 1.242 70 G CA -0.229 44.521 45.100 -0.583 0.000 0.819 70 G HN 2.057 nan 8.290 nan 0.000 0.655 71 G N -0.638 108.215 108.800 0.089 0.000 2.500 71 G HA2 0.369 4.329 3.960 0.000 0.000 0.209 71 G HA3 0.369 4.329 3.960 0.000 0.000 0.209 71 G C 0.252 175.322 174.900 0.283 0.000 1.283 71 G CA 0.376 45.568 45.100 0.152 0.000 0.960 71 G HN 2.140 nan 8.290 nan 0.000 0.528 72 S N 2.629 118.442 115.700 0.187 0.000 2.498 72 S HA 0.398 4.868 4.470 0.000 0.000 0.281 72 S C -0.479 174.192 174.600 0.119 0.000 1.265 72 S CA 0.179 58.463 58.200 0.139 0.000 1.071 72 S CB 1.412 64.663 63.200 0.086 0.000 0.894 72 S HN 0.690 nan 8.310 nan 0.000 0.491 73 P HA 0.138 nan 4.420 nan 0.000 0.240 73 P C 0.876 178.043 177.300 -0.223 0.000 1.190 73 P CA 0.536 63.390 63.100 -0.411 0.000 0.781 73 P CB -0.166 31.108 31.700 -0.711 0.000 0.931 74 G N 0.642 109.410 108.800 -0.054 0.000 2.698 74 G HA2 -0.140 3.820 3.960 0.000 0.000 0.233 74 G HA3 -0.140 3.820 3.960 0.000 0.000 0.233 74 G C 0.744 175.679 174.900 0.059 0.000 1.352 74 G CA -0.077 45.027 45.100 0.008 0.000 0.879 74 G HN 0.373 nan 8.290 nan 0.000 0.567 75 A N -0.803 122.081 122.820 0.107 0.000 2.303 75 A HA 0.464 4.784 4.320 0.000 0.000 0.217 75 A C 0.586 178.265 177.584 0.159 0.000 1.205 75 A CA 1.321 53.481 52.037 0.204 0.000 0.875 75 A CB 0.137 19.259 19.000 0.204 0.000 0.910 75 A HN 0.613 nan 8.150 nan 0.000 0.501 76 D N 0.973 121.423 120.400 0.083 0.000 2.177 76 D HA 0.540 5.180 4.640 0.000 0.000 0.247 76 D C 0.020 176.259 176.300 -0.101 0.000 1.063 76 D CA 0.067 54.092 54.000 0.042 0.000 0.867 76 D CB 1.002 41.894 40.800 0.154 0.000 1.168 76 D HN 0.116 nan 8.370 nan 0.000 0.445 77 R N 0.377 120.775 120.500 -0.169 0.000 2.740 77 R HA 0.568 4.908 4.340 0.000 0.000 0.273 77 R C -0.785 175.328 176.300 -0.312 0.000 0.998 77 R CA -1.007 54.936 56.100 -0.262 0.000 0.900 77 R CB 1.761 31.881 30.300 -0.300 0.000 1.223 77 R HN 0.325 nan 8.270 nan 0.000 0.466 78 V N -1.361 118.410 119.914 -0.239 0.000 2.667 78 V HA 0.754 4.874 4.120 0.000 0.000 0.308 78 V C -0.141 175.832 176.094 -0.201 0.000 1.048 78 V CA -0.811 61.346 62.300 -0.237 0.000 0.928 78 V CB 2.018 33.755 31.823 -0.144 0.000 1.004 78 V HN 0.377 nan 8.190 nan 0.000 0.444 79 V N 5.360 125.086 119.914 -0.313 0.000 2.487 79 V HA 0.737 4.857 4.120 0.000 0.000 0.298 79 V C -0.344 175.622 176.094 -0.214 0.000 1.028 79 V CA -0.275 61.789 62.300 -0.394 0.000 0.860 79 V CB 1.035 32.409 31.823 -0.750 0.000 0.991 79 V HN 1.045 nan 8.190 nan 0.000 0.427 80 F N 2.802 122.692 119.950 -0.100 0.000 2.675 80 F HA 0.917 5.444 4.527 0.000 0.000 0.324 80 F C -0.573 175.319 175.800 0.154 0.000 1.106 80 F CA -1.014 56.968 58.000 -0.030 0.000 0.970 80 F CB 1.642 40.623 39.000 -0.032 0.000 1.385 80 F HN 0.496 nan 8.300 nan 0.000 0.489 81 N N -1.009 117.899 118.700 0.347 0.000 2.701 81 N HA 0.201 4.941 4.740 0.000 0.000 0.290 81 N C 0.150 175.859 175.510 0.332 0.000 1.338 81 N CA -0.314 52.903 53.050 0.279 0.000 0.799 81 N CB 0.615 39.191 38.487 0.150 0.000 1.491 81 N HN 0.892 nan 8.380 nan 0.000 0.540 82 E N -0.789 119.566 120.200 0.258 0.000 2.331 82 E HA -0.186 4.164 4.350 0.000 0.000 0.199 82 E C -0.216 176.555 176.600 0.284 0.000 1.008 82 E CA 1.091 57.683 56.400 0.320 0.000 0.843 82 E CB -0.403 29.476 29.700 0.298 0.000 0.761 82 E HN 0.445 nan 8.360 nan 0.000 0.507 83 N N 1.449 120.223 118.700 0.125 0.000 2.313 83 N HA -0.034 4.706 4.740 0.000 0.000 0.207 83 N C -0.201 175.203 175.510 -0.177 0.000 1.141 83 N CA 0.298 53.348 53.050 0.000 0.000 0.830 83 N CB 0.058 38.549 38.487 0.007 0.000 1.008 83 N HN 0.195 nan 8.380 nan 0.000 0.481 84 N N 1.353 119.861 118.700 -0.319 0.000 2.721 84 N HA -0.226 4.514 4.740 0.000 0.000 0.249 84 N C -1.004 174.352 175.510 -0.257 0.000 1.072 84 N CA 0.674 53.346 53.050 -0.630 0.000 0.710 84 N CB -1.182 36.572 38.487 -1.222 0.000 0.993 84 N HN 0.461 nan 8.380 nan 0.000 0.547 85 Q N 0.036 119.798 119.800 -0.064 0.000 2.271 85 Q HA 0.388 4.728 4.340 0.000 0.000 0.258 85 Q C -0.187 175.812 176.000 -0.003 0.000 0.936 85 Q CA -1.022 54.760 55.803 -0.036 0.000 0.909 85 Q CB 1.448 30.184 28.738 -0.003 0.000 1.253 85 Q HN 0.328 nan 8.270 nan 0.000 0.440 86 L N 2.356 123.546 121.223 -0.055 0.000 2.369 86 L HA 0.207 4.547 4.340 0.000 0.000 0.279 86 L C 0.448 177.208 176.870 -0.184 0.000 1.108 86 L CA 0.656 55.437 54.840 -0.098 0.000 0.852 86 L CB 0.473 42.467 42.059 -0.109 0.000 1.169 86 L HN 0.829 nan 8.230 nan 0.000 0.452 87 A N 3.933 126.537 122.820 -0.360 0.000 1.903 87 A HA 0.602 4.922 4.320 0.000 0.000 0.213 87 A C 1.021 178.076 177.584 -0.883 0.000 1.185 87 A CA 0.981 52.546 52.037 -0.787 0.000 0.628 87 A CB -0.563 17.619 19.000 -1.363 0.000 0.830 87 A HN 0.996 nan 8.150 nan 0.000 0.446 88 G N -2.870 105.520 108.800 -0.683 0.000 2.349 88 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 88 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 88 G C -1.826 172.838 174.900 -0.393 0.000 1.380 88 G CA -0.007 44.880 45.100 -0.356 0.000 0.811 88 G HN 0.539 nan 8.290 nan 0.000 0.519 89 V N 1.324 121.038 119.914 -0.335 0.000 2.444 89 V HA 0.710 4.831 4.120 0.000 0.000 0.294 89 V C 0.334 176.238 176.094 -0.316 0.000 1.022 89 V CA -0.542 61.525 62.300 -0.389 0.000 0.850 89 V CB 0.910 32.407 31.823 -0.543 0.000 0.992 89 V HN 0.913 nan 8.190 nan 0.000 0.426 90 I N 1.376 121.722 120.570 -0.373 0.000 3.108 90 I HA 0.955 5.125 4.170 0.000 0.000 0.312 90 I C -0.599 175.440 176.117 -0.130 0.000 1.095 90 I CA -0.564 60.524 61.300 -0.354 0.000 1.000 90 I CB 2.713 40.318 38.000 -0.659 0.000 1.229 90 I HN 0.568 nan 8.210 nan 0.000 0.454 91 T N -0.448 114.165 114.554 0.099 0.000 2.932 91 T HA 0.374 4.725 4.350 0.000 0.000 0.318 91 T C 0.099 174.994 174.700 0.325 0.000 1.265 91 T CA -0.384 61.850 62.100 0.223 0.000 1.036 91 T CB 1.208 70.161 68.868 0.142 0.000 1.209 91 T HN 0.732 nan 8.240 nan 0.000 0.484 92 H N 1.849 121.079 119.070 0.266 0.000 2.529 92 H HA 0.138 4.694 4.556 0.000 0.000 0.277 92 H C 0.764 176.126 175.328 0.058 0.000 0.999 92 H CA 0.714 56.780 56.048 0.029 0.000 1.256 92 H CB 0.081 29.786 29.762 -0.094 0.000 1.402 92 H HN 0.478 nan 8.280 nan 0.000 0.566 93 T N 0.368 115.036 114.554 0.190 0.000 2.769 93 T HA 0.301 4.651 4.350 0.000 0.000 0.293 93 T C 1.244 176.010 174.700 0.110 0.000 0.931 93 T CA 0.716 62.889 62.100 0.123 0.000 1.139 93 T CB 0.604 69.528 68.868 0.094 0.000 0.881 93 T HN 0.598 nan 8.240 nan 0.000 0.532 94 G N 2.349 111.203 108.800 0.090 0.000 2.194 94 G HA2 -0.081 3.879 3.960 0.000 0.000 0.236 94 G HA3 -0.081 3.879 3.960 0.000 0.000 0.236 94 G C 0.295 175.252 174.900 0.094 0.000 0.987 94 G CA -0.182 44.967 45.100 0.081 0.000 0.635 94 G HN 1.110 nan 8.290 nan 0.000 0.520 95 A N 0.349 123.240 122.820 0.118 0.000 2.304 95 A HA 0.793 5.113 4.320 0.000 0.000 0.271 95 A C 0.902 178.531 177.584 0.076 0.000 1.091 95 A CA 0.908 53.021 52.037 0.127 0.000 0.812 95 A CB 0.602 19.711 19.000 0.181 0.000 1.056 95 A HN 1.908 nan 8.150 nan 0.000 0.489 96 S N 0.876 116.615 115.700 0.065 0.000 2.586 96 S HA 0.601 5.071 4.470 0.000 0.000 0.274 96 S C 1.003 175.609 174.600 0.009 0.000 1.281 96 S CA 0.092 58.310 58.200 0.030 0.000 1.035 96 S CB 0.685 63.900 63.200 0.026 0.000 0.962 96 S HN 2.577 nan 8.310 nan 0.000 0.512 97 G N 2.815 111.607 108.800 -0.014 0.000 2.672 97 G HA2 -0.403 3.557 3.960 0.000 0.000 0.324 97 G HA3 -0.403 3.557 3.960 0.000 0.000 0.324 97 G C 0.372 175.232 174.900 -0.066 0.000 1.286 97 G CA 0.847 45.923 45.100 -0.040 0.000 1.004 97 G HN 1.097 nan 8.290 nan 0.000 0.548 98 N N 1.744 120.395 118.700 -0.082 0.000 2.321 98 N HA 0.176 4.916 4.740 0.000 0.000 0.242 98 N C 0.492 175.954 175.510 -0.080 0.000 1.141 98 N CA 0.233 53.201 53.050 -0.137 0.000 0.864 98 N CB -0.154 38.254 38.487 -0.131 0.000 1.100 98 N HN 0.477 nan 8.380 nan 0.000 0.510 99 N N -0.559 118.140 118.700 -0.002 0.000 2.514 99 N HA 0.325 5.065 4.740 0.000 0.000 0.299 99 N C -0.779 174.785 175.510 0.090 0.000 1.292 99 N CA 0.107 53.209 53.050 0.086 0.000 0.963 99 N CB 0.380 38.934 38.487 0.113 0.000 1.124 99 N HN -0.052 nan 8.380 nan 0.000 0.580 100 F N -0.667 119.481 119.950 0.330 0.000 2.631 100 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 100 F C -0.057 176.006 175.800 0.438 0.000 1.067 100 F CA -0.829 57.376 58.000 0.340 0.000 0.969 100 F CB 1.516 40.780 39.000 0.439 0.000 1.332 100 F HN 0.098 nan 8.300 nan 0.000 0.490 101 V N -1.372 118.892 119.914 0.584 0.000 3.007 101 V HA 0.599 4.719 4.120 0.000 0.000 0.311 101 V C -0.897 175.260 176.094 0.105 0.000 1.120 101 V CA -1.084 61.461 62.300 0.408 0.000 0.980 101 V CB 1.611 33.578 31.823 0.239 0.000 1.033 101 V HN 0.768 nan 8.190 nan 0.000 0.429 102 E N 1.209 121.355 120.200 -0.089 0.000 2.354 102 E HA 0.391 4.741 4.350 0.000 0.000 0.269 102 E C -0.524 176.030 176.600 -0.076 0.000 1.036 102 E CA -0.379 55.833 56.400 -0.313 0.000 0.876 102 E CB 1.007 30.505 29.700 -0.335 0.000 1.009 102 E HN 0.938 nan 8.360 nan 0.000 0.416 103 c N 3.516 122.086 118.600 -0.050 0.000 2.652 103 c HA 0.250 4.820 4.570 0.000 0.000 0.412 103 c C 0.900 175.034 174.090 0.074 0.000 1.294 103 c CA -0.590 55.771 56.329 0.053 0.000 2.127 103 c CB -0.245 42.338 42.510 0.122 0.000 2.691 103 c HN 0.806 nan 8.230 nan 0.000 0.615 104 T N 0.000 114.588 114.554 0.057 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.114 62.100 0.024 0.000 1.349 104 T CB 0.000 68.874 68.868 0.010 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658