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 1jf1_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.279 176.300 -0.035 0.000 1.140 0 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 1 I N 2.613 123.160 120.570 -0.038 0.000 2.686 1 I HA 0.539 4.709 4.170 0.000 0.000 0.295 1 I C -1.283 174.868 176.117 0.055 0.000 1.114 1 I CA -0.311 60.970 61.300 -0.032 0.000 1.038 1 I CB 2.321 40.241 38.000 -0.134 0.000 1.238 1 I HN 0.766 nan 8.210 nan 0.000 0.420 2 Q N 4.756 124.615 119.800 0.098 0.000 2.304 2 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 2 Q C -1.072 175.046 176.000 0.196 0.000 1.035 2 Q CA -0.642 55.275 55.803 0.190 0.000 0.781 2 Q CB 3.169 31.999 28.738 0.153 0.000 1.261 2 Q HN 0.410 nan 8.270 nan 0.000 0.444 3 R N 0.887 121.557 120.500 0.283 0.000 2.561 3 R HA 0.504 4.844 4.340 0.000 0.000 0.297 3 R C -0.730 175.699 176.300 0.215 0.000 0.969 3 R CA -0.715 55.514 56.100 0.214 0.000 0.879 3 R CB 2.241 32.660 30.300 0.198 0.000 1.178 3 R HN 0.419 nan 8.270 nan 0.000 0.445 4 T N 3.854 118.492 114.554 0.139 0.000 2.897 4 T HA 0.295 4.646 4.350 0.000 0.000 0.294 4 T C -2.135 172.578 174.700 0.022 0.000 1.004 4 T CA -1.747 60.395 62.100 0.070 0.000 1.106 4 T CB 0.730 69.647 68.868 0.081 0.000 0.949 4 T HN 0.330 nan 8.240 nan 0.000 0.520 5 P HA 0.242 nan 4.420 nan 0.000 0.271 5 P C -0.915 176.389 177.300 0.006 0.000 1.216 5 P CA -0.321 62.758 63.100 -0.033 0.000 0.776 5 P CB 0.604 32.144 31.700 -0.268 0.000 0.881 6 K N 2.805 123.235 120.400 0.050 0.000 2.172 6 K HA 0.569 4.889 4.320 0.000 0.000 0.276 6 K C -0.085 176.538 176.600 0.039 0.000 1.013 6 K CA -0.621 55.697 56.287 0.050 0.000 0.913 6 K CB 0.907 33.449 32.500 0.070 0.000 1.055 6 K HN 0.450 nan 8.250 nan 0.000 0.461 7 I N 2.416 123.021 120.570 0.058 0.000 2.499 7 I HA 0.204 4.374 4.170 0.000 0.000 0.288 7 I C -0.676 175.532 176.117 0.151 0.000 1.048 7 I CA -0.699 60.647 61.300 0.078 0.000 1.062 7 I CB 2.033 40.056 38.000 0.037 0.000 1.238 7 I HN 0.404 nan 8.210 nan 0.000 0.426 8 Q N 5.107 125.058 119.800 0.253 0.000 2.356 8 Q HA 0.682 5.023 4.340 0.000 0.000 0.270 8 Q C -1.414 174.860 176.000 0.456 0.000 1.058 8 Q CA -0.901 55.104 55.803 0.337 0.000 0.802 8 Q CB 3.646 32.581 28.738 0.328 0.000 1.303 8 Q HN 0.386 nan 8.270 nan 0.000 0.444 9 V N 3.578 123.747 119.914 0.424 0.000 2.444 9 V HA 0.611 4.731 4.120 0.000 0.000 0.294 9 V C -1.201 175.164 176.094 0.451 0.000 1.022 9 V CA -0.674 61.803 62.300 0.295 0.000 0.850 9 V CB 0.485 32.442 31.823 0.223 0.000 0.992 9 V HN 0.756 nan 8.190 nan 0.000 0.426 10 Y N 1.697 122.016 120.300 0.032 0.000 2.713 10 Y HA 0.767 5.318 4.550 0.000 0.000 0.335 10 Y C -0.300 175.533 175.900 -0.112 0.000 1.222 10 Y CA -1.331 56.833 58.100 0.106 0.000 1.061 10 Y CB 0.869 39.420 38.460 0.153 0.000 1.314 10 Y HN 0.532 nan 8.280 nan 0.000 0.453 11 S N 0.853 116.637 115.700 0.140 0.000 2.654 11 S HA 0.446 4.916 4.470 0.000 0.000 0.283 11 S C 0.835 175.494 174.600 0.099 0.000 1.180 11 S CA -0.479 57.725 58.200 0.007 0.000 1.021 11 S CB 2.177 65.510 63.200 0.222 0.000 1.018 11 S HN 1.025 nan 8.310 nan 0.000 0.532 12 R N 0.597 121.095 120.500 -0.003 0.000 2.073 12 R HA -0.057 4.283 4.340 0.000 0.000 0.234 12 R C 0.089 176.232 176.300 -0.262 0.000 1.134 12 R CA 1.216 57.218 56.100 -0.162 0.000 0.952 12 R CB -0.182 29.944 30.300 -0.290 0.000 0.850 12 R HN 0.777 nan 8.270 nan 0.000 0.433 13 H N -0.072 119.094 119.070 0.160 0.000 2.670 13 H HA 0.340 4.896 4.556 0.000 0.000 0.361 13 H C -2.294 173.128 175.328 0.157 0.000 1.169 13 H CA -2.760 53.367 56.048 0.131 0.000 1.198 13 H CB 1.312 31.137 29.762 0.106 0.000 1.700 13 H HN 0.145 nan 8.280 nan 0.000 0.542 14 P HA 0.024 nan 4.420 nan 0.000 0.264 14 P C -0.490 176.941 177.300 0.219 0.000 1.183 14 P CA -0.076 63.151 63.100 0.212 0.000 0.763 14 P CB 0.372 32.160 31.700 0.146 0.000 0.807 15 A N 2.944 125.921 122.820 0.260 0.000 2.409 15 A HA 0.264 4.584 4.320 0.000 0.000 0.262 15 A C 0.269 177.940 177.584 0.145 0.000 1.113 15 A CA -0.174 52.019 52.037 0.261 0.000 0.790 15 A CB -0.117 19.182 19.000 0.498 0.000 1.046 15 A HN 0.623 nan 8.150 nan 0.000 0.496 16 E N 2.991 123.241 120.200 0.083 0.000 2.244 16 E HA 0.190 4.540 4.350 0.000 0.000 0.260 16 E C -0.925 175.681 176.600 0.011 0.000 0.884 16 E CA -0.840 55.584 56.400 0.041 0.000 0.777 16 E CB 0.724 30.438 29.700 0.023 0.000 1.197 16 E HN 0.756 nan 8.360 nan 0.000 0.416 17 N N 2.186 120.899 118.700 0.021 0.000 2.412 17 N HA 0.058 4.799 4.740 0.000 0.000 0.254 17 N C 0.921 176.422 175.510 -0.016 0.000 1.232 17 N CA 1.667 54.722 53.050 0.009 0.000 0.880 17 N CB 1.041 39.544 38.487 0.026 0.000 1.076 17 N HN 0.911 nan 8.380 nan 0.000 0.458 18 G N 0.967 109.744 108.800 -0.037 0.000 2.176 18 G HA2 -0.275 3.686 3.960 0.000 0.000 0.253 18 G HA3 -0.275 3.686 3.960 0.000 0.000 0.253 18 G C -0.059 174.804 174.900 -0.062 0.000 0.979 18 G CA 0.088 45.163 45.100 -0.041 0.000 0.641 18 G HN 0.540 nan 8.290 nan 0.000 0.530 19 K N 1.402 121.751 120.400 -0.085 0.000 2.274 19 K HA 0.527 4.848 4.320 0.000 0.000 0.262 19 K C 0.674 177.185 176.600 -0.149 0.000 0.961 19 K CA 0.101 56.335 56.287 -0.088 0.000 0.833 19 K CB 1.784 34.251 32.500 -0.054 0.000 1.102 19 K HN 0.467 nan 8.250 nan 0.000 0.436 20 S N 2.803 118.425 115.700 -0.129 0.000 2.563 20 S HA 0.090 4.560 4.470 0.000 0.000 0.284 20 S C 0.171 174.691 174.600 -0.133 0.000 1.331 20 S CA -0.095 58.002 58.200 -0.170 0.000 1.047 20 S CB 0.600 63.730 63.200 -0.117 0.000 0.859 20 S HN 0.739 nan 8.310 nan 0.000 0.514 21 N N 0.157 118.740 118.700 -0.194 0.000 3.449 21 N HA 0.522 5.262 4.740 0.000 0.000 0.312 21 N C -2.162 173.370 175.510 0.035 0.000 1.582 21 N CA -0.670 52.409 53.050 0.048 0.000 0.850 21 N CB 0.907 39.378 38.487 -0.027 0.000 1.822 21 N HN 0.604 nan 8.380 nan 0.000 0.577 22 F N 0.796 120.900 119.950 0.257 0.000 2.556 22 F HA 0.526 5.053 4.527 0.000 0.000 0.314 22 F C -0.225 175.530 175.800 -0.074 0.000 1.106 22 F CA -0.730 57.362 58.000 0.153 0.000 0.911 22 F CB 1.686 40.705 39.000 0.032 0.000 1.190 22 F HN 0.229 nan 8.300 nan 0.000 0.448 23 L N 4.662 125.653 121.223 -0.387 0.000 2.282 23 L HA 0.566 4.907 4.340 0.000 0.000 0.288 23 L C -1.008 175.574 176.870 -0.480 0.000 1.033 23 L CA -0.235 54.054 54.840 -0.918 0.000 0.807 23 L CB 0.605 41.631 42.059 -1.722 0.000 1.209 23 L HN 0.460 nan 8.230 nan 0.000 0.423 24 N N 3.569 121.923 118.700 -0.578 0.000 2.314 24 N HA 0.444 5.184 4.740 0.000 0.000 0.304 24 N C -1.491 173.780 175.510 -0.399 0.000 1.073 24 N CA -0.341 52.415 53.050 -0.490 0.000 0.822 24 N CB 1.967 39.883 38.487 -0.952 0.000 1.280 24 N HN 0.646 nan 8.380 nan 0.000 0.489 25 c N 3.304 121.864 118.600 -0.067 0.000 2.356 25 c HA 0.425 4.995 4.570 0.000 0.000 0.324 25 c C -1.111 173.152 174.090 0.288 0.000 1.167 25 c CA -0.753 55.624 56.329 0.081 0.000 1.420 25 c CB -1.328 41.211 42.510 0.048 0.000 2.036 25 c HN 0.677 nan 8.230 nan 0.000 0.435 26 Y N 6.569 127.012 120.300 0.238 0.000 2.335 26 Y HA 0.591 5.141 4.550 0.000 0.000 0.339 26 Y C -0.142 175.917 175.900 0.264 0.000 0.987 26 Y CA -0.617 57.667 58.100 0.308 0.000 1.140 26 Y CB 1.342 40.045 38.460 0.405 0.000 1.173 26 Y HN 0.668 nan 8.280 nan 0.000 0.486 27 V N 3.888 123.741 119.914 -0.101 0.000 2.409 27 V HA 0.912 5.033 4.120 0.000 0.000 0.291 27 V C -0.550 175.504 176.094 -0.067 0.000 1.020 27 V CA -0.223 62.021 62.300 -0.094 0.000 0.848 27 V CB 0.706 32.467 31.823 -0.105 0.000 0.990 27 V HN 0.840 nan 8.190 nan 0.000 0.430 28 S N 2.212 117.900 115.700 -0.020 0.000 2.651 28 S HA 0.880 5.350 4.470 0.000 0.000 0.279 28 S C 0.697 175.435 174.600 0.231 0.000 1.148 28 S CA -0.089 58.168 58.200 0.095 0.000 0.837 28 S CB 1.306 64.406 63.200 -0.167 0.000 1.138 28 S HN 2.621 nan 8.310 nan 0.000 0.478 29 G N 0.318 109.216 108.800 0.164 0.000 2.179 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 29 G C -0.245 174.762 174.900 0.179 0.000 1.010 29 G CA 0.684 45.862 45.100 0.131 0.000 0.736 29 G HN 1.588 nan 8.290 nan 0.000 0.513 30 F N -1.033 118.974 119.950 0.095 0.000 2.497 30 F HA 0.923 5.451 4.527 0.001 0.000 0.331 30 F C 0.054 176.026 175.800 0.286 0.000 1.060 30 F CA -2.054 55.982 58.000 0.060 0.000 0.989 30 F CB 1.492 40.365 39.000 -0.212 0.000 1.245 30 F HN 0.191 nan 8.300 nan 0.000 0.486 31 H N 1.120 120.450 119.070 0.433 0.000 3.151 31 H HA 0.298 4.854 4.556 0.000 0.000 0.333 31 H C -3.069 172.557 175.328 0.496 0.000 1.093 31 H CA -1.371 54.945 56.048 0.446 0.000 1.342 31 H CB 3.038 32.912 29.762 0.188 0.000 1.983 31 H HN 0.517 nan 8.280 nan 0.000 0.503 32 P HA 0.032 nan 4.420 nan 0.000 0.286 32 P C 0.646 178.102 177.300 0.260 0.000 1.293 32 P CA -0.076 63.168 63.100 0.241 0.000 0.770 32 P CB 0.917 32.723 31.700 0.175 0.000 1.206 33 S N -2.520 113.100 115.700 -0.133 0.000 2.489 33 S HA -0.054 4.416 4.470 0.000 0.000 0.228 33 S C 0.709 175.345 174.600 0.059 0.000 0.995 33 S CA 0.276 58.284 58.200 -0.321 0.000 0.934 33 S CB -0.980 61.542 63.200 -1.130 0.000 0.771 33 S HN 0.442 nan 8.310 nan 0.000 0.522 34 D N 1.345 121.762 120.400 0.027 0.000 2.434 34 D HA 0.388 5.028 4.640 0.000 0.000 0.252 34 D C -0.593 175.743 176.300 0.059 0.000 1.185 34 D CA 0.292 54.295 54.000 0.005 0.000 0.886 34 D CB 0.085 40.860 40.800 -0.042 0.000 1.148 34 D HN 0.471 nan 8.370 nan 0.000 0.483 35 I N 2.028 122.596 120.570 -0.003 0.000 2.841 35 I HA 0.268 4.438 4.170 0.000 0.000 0.298 35 I C -1.311 174.727 176.117 -0.132 0.000 1.304 35 I CA -0.680 60.575 61.300 -0.076 0.000 1.019 35 I CB 1.763 39.564 38.000 -0.331 0.000 1.282 35 I HN 0.264 nan 8.210 nan 0.000 0.432 36 E N 5.680 125.784 120.200 -0.160 0.000 2.158 36 E HA 0.596 4.946 4.350 0.000 0.000 0.271 36 E C -1.518 174.908 176.600 -0.289 0.000 0.911 36 E CA -0.734 55.556 56.400 -0.184 0.000 0.767 36 E CB 2.636 32.259 29.700 -0.129 0.000 1.120 36 E HN 0.271 nan 8.360 nan 0.000 0.405 37 V N 3.483 123.132 119.914 -0.442 0.000 2.577 37 V HA 0.350 4.470 4.120 0.000 0.000 0.303 37 V C -0.728 175.046 176.094 -0.532 0.000 1.042 37 V CA -0.849 61.069 62.300 -0.637 0.000 0.872 37 V CB 1.986 33.033 31.823 -1.293 0.000 0.998 37 V HN 0.686 nan 8.190 nan 0.000 0.423 38 D N 3.592 123.802 120.400 -0.316 0.000 2.780 38 D HA 0.535 5.175 4.640 0.000 0.000 0.242 38 D C -1.221 175.005 176.300 -0.124 0.000 1.135 38 D CA -0.453 53.438 54.000 -0.181 0.000 0.859 38 D CB 3.072 43.803 40.800 -0.115 0.000 1.530 38 D HN 0.200 nan 8.370 nan 0.000 0.493 39 L N 1.888 123.068 121.223 -0.071 0.000 2.307 39 L HA 0.488 4.828 4.340 0.000 0.000 0.282 39 L C -0.206 176.663 176.870 -0.001 0.000 1.051 39 L CA -0.341 54.479 54.840 -0.034 0.000 0.804 39 L CB 1.102 43.140 42.059 -0.035 0.000 1.197 39 L HN 0.208 nan 8.230 nan 0.000 0.431 40 L N 3.012 124.251 121.223 0.027 0.000 2.354 40 L HA 0.616 4.956 4.340 0.000 0.000 0.269 40 L C -0.305 176.567 176.870 0.004 0.000 1.005 40 L CA -0.815 54.032 54.840 0.012 0.000 0.819 40 L CB 1.971 44.026 42.059 -0.006 0.000 1.311 40 L HN 0.499 nan 8.230 nan 0.000 0.423 41 K N 2.773 123.120 120.400 -0.088 0.000 2.535 41 K HA 0.296 4.616 4.320 0.000 0.000 0.253 41 K C -0.532 175.929 176.600 -0.232 0.000 0.953 41 K CA -0.479 55.607 56.287 -0.334 0.000 0.863 41 K CB 0.740 33.094 32.500 -0.244 0.000 1.111 41 K HN 0.674 nan 8.250 nan 0.000 0.431 42 N N 3.227 121.777 118.700 -0.249 0.000 2.727 42 N HA -0.220 4.521 4.740 0.000 0.000 0.249 42 N C 0.544 176.008 175.510 -0.077 0.000 1.048 42 N CA 1.523 54.494 53.050 -0.131 0.000 0.714 42 N CB -1.248 37.170 38.487 -0.114 0.000 0.959 42 N HN 1.125 nan 8.380 nan 0.000 0.544 43 G N -1.120 107.642 108.800 -0.064 0.000 2.179 43 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 43 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 43 G C -0.191 174.689 174.900 -0.034 0.000 0.977 43 G CA 0.802 45.880 45.100 -0.037 0.000 0.641 43 G HN 0.596 nan 8.290 nan 0.000 0.533 44 E N 0.460 120.635 120.200 -0.041 0.000 2.179 44 E HA 0.483 4.834 4.350 0.000 0.000 0.275 44 E C 0.592 177.179 176.600 -0.022 0.000 0.945 44 E CA -0.992 55.392 56.400 -0.028 0.000 0.792 44 E CB 1.134 30.819 29.700 -0.026 0.000 1.125 44 E HN 0.578 nan 8.360 nan 0.000 0.397 45 R N 2.768 123.257 120.500 -0.017 0.000 2.590 45 R HA 0.199 4.539 4.340 0.000 0.000 0.274 45 R C -0.555 175.744 176.300 -0.001 0.000 1.061 45 R CA -0.135 55.958 56.100 -0.013 0.000 1.081 45 R CB 0.295 30.583 30.300 -0.019 0.000 0.984 45 R HN 0.464 nan 8.270 nan 0.000 0.448 46 I N 3.118 123.693 120.570 0.009 0.000 2.342 46 I HA 0.046 4.216 4.170 0.000 0.000 0.291 46 I C 0.993 177.118 176.117 0.013 0.000 1.010 46 I CA -0.270 61.042 61.300 0.022 0.000 1.308 46 I CB 1.778 39.801 38.000 0.038 0.000 1.400 46 I HN 0.808 nan 8.210 nan 0.000 0.488 47 E N 3.865 124.073 120.200 0.013 0.000 2.086 47 E HA -0.121 4.229 4.350 0.000 0.000 0.190 47 E C 0.786 177.393 176.600 0.011 0.000 0.975 47 E CA 0.673 57.080 56.400 0.012 0.000 0.813 47 E CB 0.135 29.840 29.700 0.010 0.000 0.768 47 E HN 0.337 nan 8.360 nan 0.000 0.457 48 K N 2.070 122.474 120.400 0.008 0.000 2.278 48 K HA 0.119 4.439 4.320 0.000 0.000 0.237 48 K C -1.364 175.224 176.600 -0.020 0.000 1.229 48 K CA -0.027 56.258 56.287 -0.003 0.000 1.155 48 K CB 0.003 32.503 32.500 0.000 0.000 1.590 48 K HN -0.169 nan 8.250 nan 0.000 0.290 49 V N 2.745 122.647 119.914 -0.020 0.000 2.604 49 V HA 0.331 4.451 4.120 0.000 0.000 0.305 49 V C -0.223 175.805 176.094 -0.109 0.000 1.043 49 V CA -0.890 61.382 62.300 -0.046 0.000 0.888 49 V CB 1.821 33.677 31.823 0.054 0.000 0.995 49 V HN 0.585 nan 8.190 nan 0.000 0.429 50 E N 3.447 123.417 120.200 -0.383 0.000 2.232 50 E HA 0.640 4.990 4.350 0.000 0.000 0.264 50 E C -1.182 175.068 176.600 -0.584 0.000 0.973 50 E CA -0.743 55.334 56.400 -0.539 0.000 0.849 50 E CB 1.986 31.209 29.700 -0.796 0.000 1.198 50 E HN 0.906 nan 8.360 nan 0.000 0.407 51 H N -1.774 117.016 119.070 -0.466 0.000 3.016 51 H HA 0.369 4.925 4.556 0.000 0.000 0.362 51 H C -0.834 174.406 175.328 -0.148 0.000 1.233 51 H CA -1.003 54.754 56.048 -0.485 0.000 1.124 51 H CB 1.000 30.086 29.762 -1.126 0.000 1.850 51 H HN 0.535 nan 8.280 nan 0.000 0.549 52 S N 1.104 116.825 115.700 0.036 0.000 2.624 52 S HA 0.102 4.572 4.470 0.000 0.000 0.263 52 S C -0.162 174.463 174.600 0.041 0.000 1.287 52 S CA -0.727 57.510 58.200 0.061 0.000 0.990 52 S CB 0.619 63.910 63.200 0.152 0.000 0.950 52 S HN 0.592 nan 8.310 nan 0.000 0.561 53 D N 1.018 121.430 120.400 0.020 0.000 2.308 53 D HA 0.208 4.849 4.640 0.000 0.000 0.251 53 D C 0.067 176.373 176.300 0.011 0.000 1.127 53 D CA -0.349 53.662 54.000 0.018 0.000 0.876 53 D CB 0.800 41.597 40.800 -0.005 0.000 1.176 53 D HN 0.500 nan 8.370 nan 0.000 0.446 54 L N 2.361 123.598 121.223 0.023 0.000 2.601 54 L HA 0.002 4.342 4.340 0.000 0.000 0.277 54 L C 0.203 177.039 176.870 -0.056 0.000 1.219 54 L CA 1.093 55.924 54.840 -0.015 0.000 0.915 54 L CB 0.139 42.180 42.059 -0.031 0.000 1.160 54 L HN 0.267 nan 8.230 nan 0.000 0.494 55 S N 3.716 119.271 115.700 -0.242 0.000 2.806 55 S HA 0.899 5.369 4.470 0.000 0.000 0.306 55 S C -1.133 173.263 174.600 -0.340 0.000 1.167 55 S CA -0.406 57.567 58.200 -0.378 0.000 0.847 55 S CB 0.935 63.809 63.200 -0.545 0.000 1.216 55 S HN 0.568 nan 8.310 nan 0.000 0.532 56 F N -0.760 119.047 119.950 -0.238 0.000 2.662 56 F HA 0.823 5.350 4.527 0.000 0.000 0.312 56 F C -0.259 175.618 175.800 0.128 0.000 1.113 56 F CA -0.925 57.011 58.000 -0.106 0.000 0.951 56 F CB 0.857 39.710 39.000 -0.246 0.000 1.344 56 F HN 0.386 nan 8.300 nan 0.000 0.462 57 S N 0.502 116.438 115.700 0.393 0.000 2.713 57 S HA 0.269 4.740 4.470 0.000 0.000 0.277 57 S C 1.078 175.701 174.600 0.039 0.000 1.168 57 S CA -0.687 57.635 58.200 0.204 0.000 0.994 57 S CB 1.324 64.608 63.200 0.140 0.000 1.054 57 S HN 0.831 nan 8.310 nan 0.000 0.555 58 K N 0.960 121.311 120.400 -0.081 0.000 2.152 58 K HA -0.185 4.135 4.320 0.000 0.000 0.206 58 K C 0.681 177.036 176.600 -0.409 0.000 1.048 58 K CA 1.862 58.004 56.287 -0.242 0.000 0.933 58 K CB -0.322 32.078 32.500 -0.165 0.000 0.721 58 K HN 0.674 nan 8.250 nan 0.000 0.447 59 D N -1.699 118.563 120.400 -0.230 0.000 2.325 59 D HA -0.108 4.532 4.640 0.000 0.000 0.234 59 D C -0.269 175.979 176.300 -0.085 0.000 1.122 59 D CA -0.024 53.864 54.000 -0.186 0.000 0.850 59 D CB -0.700 40.074 40.800 -0.044 0.000 0.921 59 D HN 0.478 nan 8.370 nan 0.000 0.513 60 W N 0.106 121.353 121.300 -0.088 0.000 2.062 60 W HA -0.291 4.369 4.660 0.000 0.000 0.257 60 W C 0.386 176.661 176.519 -0.408 0.000 1.024 60 W CA 0.460 57.610 57.345 -0.325 0.000 0.471 60 W CB -2.471 26.749 29.460 -0.400 0.000 2.039 60 W HN 0.211 nan 8.180 nan 0.000 1.321 61 S N 0.507 116.185 115.700 -0.037 0.000 2.580 61 S HA 0.613 5.084 4.470 0.000 0.000 0.274 61 S C -0.198 174.260 174.600 -0.236 0.000 1.329 61 S CA -0.653 57.481 58.200 -0.110 0.000 1.036 61 S CB 0.882 64.094 63.200 0.019 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.751 121.500 119.950 -0.335 0.000 2.371 62 F HA 0.568 5.095 4.527 0.000 0.000 0.329 62 F C 0.216 175.690 175.800 -0.543 0.000 1.107 62 F CA -0.666 56.981 58.000 -0.588 0.000 1.137 62 F CB 0.799 39.117 39.000 -1.137 0.000 1.214 62 F HN 0.751 nan 8.300 nan 0.000 0.536 63 Y N -0.315 119.995 120.300 0.017 0.000 2.562 63 Y HA 0.853 5.403 4.550 0.000 0.000 0.345 63 Y C -1.970 174.092 175.900 0.270 0.000 1.045 63 Y CA -1.831 56.346 58.100 0.127 0.000 1.028 63 Y CB 1.269 39.780 38.460 0.084 0.000 1.297 63 Y HN 0.476 nan 8.280 nan 0.000 0.463 64 L N 3.362 124.876 121.223 0.486 0.000 2.466 64 L HA 0.537 4.878 4.340 0.000 0.000 0.258 64 L C -1.753 175.410 176.870 0.488 0.000 0.973 64 L CA -1.032 54.064 54.840 0.428 0.000 0.826 64 L CB 2.691 45.010 42.059 0.433 0.000 1.372 64 L HN 0.764 nan 8.230 nan 0.000 0.409 65 L N 1.977 123.463 121.223 0.438 0.000 2.333 65 L HA 0.584 4.925 4.340 0.000 0.000 0.280 65 L C -1.551 175.512 176.870 0.322 0.000 1.004 65 L CA 0.027 55.151 54.840 0.474 0.000 0.820 65 L CB 1.256 43.543 42.059 0.381 0.000 1.247 65 L HN 0.288 nan 8.230 nan 0.000 0.416 66 Y N 5.209 125.689 120.300 0.299 0.000 2.377 66 Y HA 0.655 5.206 4.550 0.001 0.000 0.339 66 Y C -0.690 175.348 175.900 0.230 0.000 1.011 66 Y CA -0.167 58.060 58.100 0.211 0.000 1.093 66 Y CB 1.605 40.110 38.460 0.074 0.000 1.201 66 Y HN 0.600 nan 8.280 nan 0.000 0.455 67 Y N -0.914 119.449 120.300 0.106 0.000 2.609 67 Y HA 0.788 5.338 4.550 0.000 0.000 0.336 67 Y C -1.018 174.936 175.900 0.091 0.000 1.129 67 Y CA -1.460 56.666 58.100 0.043 0.000 1.040 67 Y CB 1.716 40.187 38.460 0.018 0.000 1.310 67 Y HN 0.496 nan 8.280 nan 0.000 0.460 68 T N 0.739 115.392 114.554 0.165 0.000 2.932 68 T HA 0.293 4.643 4.350 0.000 0.000 0.318 68 T C -1.755 172.934 174.700 -0.020 0.000 1.265 68 T CA -0.629 61.498 62.100 0.046 0.000 1.036 68 T CB 1.625 70.450 68.868 -0.073 0.000 1.209 68 T HN 0.886 nan 8.240 nan 0.000 0.484 69 E N 2.873 122.955 120.200 -0.196 0.000 2.289 69 E HA 0.552 4.903 4.350 0.000 0.000 0.278 69 E C -0.853 175.660 176.600 -0.144 0.000 1.032 69 E CA -0.501 55.528 56.400 -0.618 0.000 0.854 69 E CB 0.393 29.695 29.700 -0.663 0.000 1.046 69 E HN 0.438 nan 8.360 nan 0.000 0.409 70 F N 0.434 120.132 119.950 -0.420 0.000 2.711 70 F HA 0.523 5.050 4.527 0.000 0.000 0.313 70 F C -1.454 174.229 175.800 -0.196 0.000 1.141 70 F CA -1.337 56.508 58.000 -0.259 0.000 0.941 70 F CB 1.262 40.063 39.000 -0.331 0.000 1.349 70 F HN 0.107 nan 8.300 nan 0.000 0.464 71 T N 4.045 118.362 114.554 -0.394 0.000 2.864 71 T HA 0.459 4.810 4.350 0.000 0.000 0.310 71 T C -2.808 171.635 174.700 -0.428 0.000 1.040 71 T CA -1.108 60.714 62.100 -0.463 0.000 0.977 71 T CB 1.257 70.014 68.868 -0.185 0.000 0.976 71 T HN 0.472 nan 8.240 nan 0.000 0.459 72 P HA 0.235 nan 4.420 nan 0.000 0.269 72 P C -0.231 177.099 177.300 0.049 0.000 1.215 72 P CA -0.104 62.913 63.100 -0.138 0.000 0.780 72 P CB 0.655 32.349 31.700 -0.010 0.000 0.898 73 T N -2.592 112.077 114.554 0.192 0.000 2.865 73 T HA 0.273 4.623 4.350 0.000 0.000 0.294 73 T C 0.895 175.677 174.700 0.136 0.000 1.119 73 T CA -0.516 61.659 62.100 0.125 0.000 1.007 73 T CB 1.808 70.742 68.868 0.109 0.000 1.225 73 T HN 0.228 nan 8.240 nan 0.000 0.515 74 E N 0.790 121.039 120.200 0.081 0.000 2.106 74 E HA -0.103 4.247 4.350 0.000 0.000 0.192 74 E C 1.917 178.557 176.600 0.066 0.000 0.984 74 E CA 1.531 57.969 56.400 0.062 0.000 0.806 74 E CB -0.066 29.655 29.700 0.035 0.000 0.750 74 E HN 0.638 nan 8.360 nan 0.000 0.458 75 K N 0.182 120.622 120.400 0.066 0.000 2.314 75 K HA 0.002 4.322 4.320 0.000 0.000 0.198 75 K C -0.359 176.274 176.600 0.055 0.000 1.045 75 K CA 0.347 56.664 56.287 0.049 0.000 0.988 75 K CB -0.168 32.351 32.500 0.031 0.000 0.783 75 K HN -0.018 nan 8.250 nan 0.000 0.484 76 D N 3.206 123.664 120.400 0.098 0.000 2.383 76 D HA 0.093 4.734 4.640 0.000 0.000 0.252 76 D C -0.299 176.051 176.300 0.083 0.000 1.166 76 D CA 0.365 54.392 54.000 0.046 0.000 0.879 76 D CB 0.944 41.811 40.800 0.113 0.000 1.164 76 D HN 0.110 nan 8.370 nan 0.000 0.462 77 E N 2.224 122.382 120.200 -0.071 0.000 2.175 77 E HA 0.302 4.652 4.350 0.000 0.000 0.278 77 E C -0.574 175.965 176.600 -0.103 0.000 0.969 77 E CA -0.541 55.879 56.400 0.033 0.000 0.796 77 E CB 1.276 30.982 29.700 0.010 0.000 1.104 77 E HN 0.351 nan 8.360 nan 0.000 0.395 78 Y N 0.165 120.621 120.300 0.260 0.000 2.524 78 Y HA 0.675 5.226 4.550 0.000 0.000 0.344 78 Y C 0.204 176.199 175.900 0.158 0.000 1.012 78 Y CA -0.756 57.450 58.100 0.177 0.000 1.068 78 Y CB 2.274 40.808 38.460 0.124 0.000 1.249 78 Y HN 0.614 nan 8.280 nan 0.000 0.468 79 A N 0.348 123.304 122.820 0.226 0.000 2.599 79 A HA 0.661 4.981 4.320 0.000 0.000 0.290 79 A C -1.934 175.690 177.584 0.068 0.000 1.101 79 A CA -0.734 51.390 52.037 0.144 0.000 0.674 79 A CB 1.074 20.130 19.000 0.093 0.000 1.277 79 A HN 0.818 nan 8.150 nan 0.000 0.419 80 c N 0.736 119.360 118.600 0.041 0.000 2.379 80 c HA 0.822 5.393 4.570 0.000 0.000 0.323 80 c C 0.037 174.107 174.090 -0.033 0.000 1.262 80 c CA -0.481 55.839 56.329 -0.015 0.000 1.581 80 c CB 0.497 42.998 42.510 -0.014 0.000 2.221 80 c HN 0.876 nan 8.230 nan 0.000 0.497 81 R N 4.693 125.150 120.500 -0.072 0.000 2.295 81 R HA 0.754 5.094 4.340 0.000 0.000 0.324 81 R C -1.675 174.551 176.300 -0.124 0.000 0.968 81 R CA -0.289 55.766 56.100 -0.076 0.000 0.837 81 R CB 1.223 31.482 30.300 -0.068 0.000 1.133 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.384 124.232 119.914 -0.109 0.000 2.588 82 V HA 0.384 4.504 4.120 0.000 0.000 0.304 82 V C -0.671 175.363 176.094 -0.101 0.000 1.042 82 V CA -0.951 61.261 62.300 -0.146 0.000 0.877 82 V CB 1.888 33.617 31.823 -0.157 0.000 0.996 82 V HN 0.746 nan 8.190 nan 0.000 0.425 83 N N 2.336 120.974 118.700 -0.103 0.000 2.238 83 N HA 0.563 5.303 4.740 0.000 0.000 0.302 83 N C -1.309 174.204 175.510 0.004 0.000 1.072 83 N CA -0.433 52.589 53.050 -0.046 0.000 0.792 83 N CB 1.814 40.270 38.487 -0.052 0.000 1.425 83 N HN 0.917 nan 8.380 nan 0.000 0.478 84 H N 1.385 120.400 119.070 -0.091 0.000 3.042 84 H HA 0.174 4.731 4.556 0.000 0.000 0.346 84 H C -0.126 175.186 175.328 -0.025 0.000 1.294 84 H CA -0.496 55.507 56.048 -0.074 0.000 1.141 84 H CB 1.653 31.362 29.762 -0.089 0.000 1.872 84 H HN 0.268 nan 8.280 nan 0.000 0.541 85 V N 2.709 122.303 119.914 -0.534 0.000 2.720 85 V HA -0.191 3.929 4.120 0.000 0.000 0.256 85 V C 1.978 178.031 176.094 -0.067 0.000 1.082 85 V CA 2.885 65.028 62.300 -0.262 0.000 1.101 85 V CB -0.625 31.029 31.823 -0.281 0.000 0.693 85 V HN 0.876 nan 8.190 nan 0.000 0.479 86 T N -2.079 112.541 114.554 0.110 0.000 3.148 86 T HA 0.198 4.548 4.350 0.000 0.000 0.253 86 T C 0.492 175.268 174.700 0.127 0.000 1.134 86 T CA 0.123 62.337 62.100 0.190 0.000 1.051 86 T CB -0.388 68.673 68.868 0.322 0.000 0.959 86 T HN 0.358 nan 8.240 nan 0.000 0.525 87 L N 2.210 123.493 121.223 0.100 0.000 2.307 87 L HA 0.396 4.736 4.340 0.000 0.000 0.284 87 L C 1.581 178.469 176.870 0.030 0.000 1.023 87 L CA -0.754 54.121 54.840 0.059 0.000 0.810 87 L CB 1.789 43.879 42.059 0.052 0.000 1.231 87 L HN 0.168 nan 8.230 nan 0.000 0.423 88 S N 1.410 117.124 115.700 0.023 0.000 2.402 88 S HA -0.083 4.387 4.470 0.000 0.000 0.229 88 S C 0.557 175.160 174.600 0.006 0.000 1.021 88 S CA 0.555 58.763 58.200 0.013 0.000 0.974 88 S CB 0.035 63.243 63.200 0.013 0.000 0.800 88 S HN 0.672 nan 8.310 nan 0.000 0.484 89 Q N 0.440 120.244 119.800 0.006 0.000 2.462 89 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 89 Q C -3.225 172.773 176.000 -0.002 0.000 1.035 89 Q CA -2.049 53.754 55.803 -0.001 0.000 0.799 89 Q CB 1.735 30.472 28.738 -0.001 0.000 1.452 89 Q HN -0.018 nan 8.270 nan 0.000 0.404 90 P HA 0.073 nan 4.420 nan 0.000 0.266 90 P C -1.337 175.955 177.300 -0.015 0.000 1.195 90 P CA 0.061 63.149 63.100 -0.019 0.000 0.768 90 P CB 0.442 32.125 31.700 -0.028 0.000 0.838 91 K N 3.193 123.581 120.400 -0.020 0.000 2.213 91 K HA 0.407 4.728 4.320 0.000 0.000 0.270 91 K C -0.800 175.792 176.600 -0.014 0.000 1.002 91 K CA -0.532 55.748 56.287 -0.011 0.000 0.868 91 K CB 0.566 33.061 32.500 -0.010 0.000 1.093 91 K HN 0.344 nan 8.250 nan 0.000 0.454 92 I N 5.200 125.770 120.570 -0.001 0.000 2.355 92 I HA 0.234 4.404 4.170 0.000 0.000 0.288 92 I C -0.525 175.607 176.117 0.027 0.000 0.999 92 I CA -0.822 60.482 61.300 0.006 0.000 1.163 92 I CB 1.466 39.471 38.000 0.007 0.000 1.316 92 I HN 0.300 nan 8.210 nan 0.000 0.454 93 V N 7.290 127.228 119.914 0.039 0.000 2.384 93 V HA 0.336 4.456 4.120 0.000 0.000 0.287 93 V C 0.405 176.563 176.094 0.106 0.000 1.020 93 V CA -0.979 61.363 62.300 0.069 0.000 0.850 93 V CB 1.671 33.539 31.823 0.075 0.000 0.987 93 V HN 0.613 nan 8.190 nan 0.000 0.436 94 K N 3.024 123.495 120.400 0.118 0.000 2.154 94 K HA 0.208 4.528 4.320 0.000 0.000 0.264 94 K C -0.519 176.235 176.600 0.256 0.000 1.008 94 K CA -0.561 55.826 56.287 0.167 0.000 0.937 94 K CB 1.152 33.724 32.500 0.121 0.000 1.002 94 K HN 0.664 nan 8.250 nan 0.000 0.469 95 W N 4.206 125.565 121.300 0.099 0.000 2.419 95 W HA 0.016 4.677 4.660 0.001 0.000 0.312 95 W C -0.476 176.110 176.519 0.111 0.000 1.323 95 W CA -0.422 56.989 57.345 0.110 0.000 1.293 95 W CB 0.024 29.559 29.460 0.126 0.000 1.324 95 W HN 0.427 nan 8.180 nan 0.000 0.512 96 D N 5.825 126.240 120.400 0.025 0.000 2.396 96 D HA 0.157 4.797 4.640 0.000 0.000 0.225 96 D C 0.960 177.042 176.300 -0.363 0.000 1.121 96 D CA -0.143 53.776 54.000 -0.136 0.000 0.853 96 D CB 0.700 41.499 40.800 -0.003 0.000 1.043 96 D HN 0.561 nan 8.370 nan 0.000 0.500 97 R N 2.208 122.352 120.500 -0.594 0.000 2.307 97 R HA -0.010 4.330 4.340 0.000 0.000 0.199 97 R C 0.070 176.221 176.300 -0.247 0.000 1.000 97 R CA 0.302 56.030 56.100 -0.620 0.000 1.023 97 R CB 0.352 30.201 30.300 -0.751 0.000 0.908 97 R HN 0.230 nan 8.270 nan 0.000 0.473 98 D N 0.665 120.968 120.400 -0.162 0.000 3.088 98 D HA 0.200 4.840 4.640 0.000 0.000 0.310 98 D C -0.326 175.951 176.300 -0.038 0.000 1.351 98 D CA -0.013 53.939 54.000 -0.080 0.000 0.921 98 D CB 0.172 40.931 40.800 -0.070 0.000 1.045 98 D HN -0.036 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.590 119.600 -0.017 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.303 55.300 0.005 0.000 0.988 99 M CB 0.000 32.613 32.600 0.022 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411