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 1wz1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGNQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE FTFGSGTKLE IKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N 1.214 121.124 119.914 -0.007 0.000 2.446 2 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 2 V C 0.344 176.443 176.094 0.009 0.000 1.030 2 V CA -0.340 61.946 62.300 -0.023 0.000 1.033 2 V CB 0.921 32.731 31.823 -0.021 0.000 0.993 2 V HN 0.342 nan 8.190 nan 0.000 0.477 3 V N 7.351 127.271 119.914 0.009 0.000 2.455 3 V HA 0.292 4.412 4.120 -0.000 0.000 0.273 3 V C 0.362 176.475 176.094 0.031 0.000 1.045 3 V CA -0.318 61.998 62.300 0.027 0.000 0.976 3 V CB 1.107 32.946 31.823 0.027 0.000 0.993 3 V HN 0.698 nan 8.190 nan 0.000 0.475 4 M N 5.030 124.654 119.600 0.039 0.000 2.180 4 M HA 0.445 4.925 4.480 -0.000 0.000 0.350 4 M C -0.011 176.325 176.300 0.061 0.000 1.125 4 M CA -0.248 55.072 55.300 0.032 0.000 1.031 4 M CB 1.390 33.994 32.600 0.007 0.000 1.623 4 M HN 0.769 nan 8.290 nan 0.000 0.451 5 T N 1.232 115.825 114.554 0.064 0.000 2.824 5 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 5 T C -0.411 174.348 174.700 0.099 0.000 0.993 5 T CA -0.912 61.236 62.100 0.080 0.000 0.967 5 T CB 2.146 71.057 68.868 0.072 0.000 0.960 5 T HN 0.602 nan 8.240 nan 0.000 0.441 6 Q N 1.324 121.190 119.800 0.109 0.000 2.345 6 Q HA 0.729 5.069 4.340 -0.000 0.000 0.268 6 Q C -0.685 175.381 176.000 0.111 0.000 1.054 6 Q CA -0.987 54.899 55.803 0.138 0.000 0.835 6 Q CB 2.365 31.196 28.738 0.155 0.000 1.339 6 Q HN 0.960 nan 8.270 nan 0.000 0.447 7 T N -1.093 113.533 114.554 0.121 0.000 3.041 7 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 7 T C -2.888 171.860 174.700 0.081 0.000 1.184 7 T CA -1.616 60.535 62.100 0.085 0.000 1.050 7 T CB 1.998 70.908 68.868 0.069 0.000 1.159 7 T HN 0.291 nan 8.240 nan 0.000 0.469 8 P HA 0.329 nan 4.420 nan 0.000 0.281 8 P C 0.864 178.190 177.300 0.044 0.000 1.281 8 P CA -0.964 62.161 63.100 0.042 0.000 0.811 8 P CB 1.664 33.379 31.700 0.025 0.000 1.154 9 L N -0.356 120.888 121.223 0.036 0.000 2.109 9 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 9 L C 0.927 177.812 176.870 0.025 0.000 1.086 9 L CA 1.428 56.286 54.840 0.031 0.000 0.760 9 L CB -0.113 41.963 42.059 0.029 0.000 0.910 9 L HN 0.391 nan 8.230 nan 0.000 0.437 10 S N -0.706 115.008 115.700 0.024 0.000 2.547 10 S HA 0.498 4.968 4.470 -0.000 0.000 0.281 10 S C -1.100 173.511 174.600 0.019 0.000 1.118 10 S CA -0.729 57.485 58.200 0.023 0.000 0.947 10 S CB 1.704 64.916 63.200 0.021 0.000 1.053 10 S HN 0.129 nan 8.310 nan 0.000 0.482 11 L N 6.043 127.277 121.223 0.019 0.000 2.470 11 L HA 0.601 4.941 4.340 -0.000 0.000 0.253 11 L C -2.833 174.040 176.870 0.005 0.000 1.163 11 L CA -1.661 53.181 54.840 0.004 0.000 0.932 11 L CB 1.257 43.307 42.059 -0.015 0.000 1.213 11 L HN 0.368 nan 8.230 nan 0.000 0.485 12 P HA 0.354 nan 4.420 nan 0.000 0.276 12 P C -1.032 176.266 177.300 -0.003 0.000 1.243 12 P CA -0.014 63.090 63.100 0.007 0.000 0.768 12 P CB 1.215 32.919 31.700 0.007 0.000 0.856 13 V N 0.225 120.138 119.914 -0.003 0.000 3.130 13 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 13 V C -0.529 175.560 176.094 -0.008 0.000 1.158 13 V CA -0.966 61.327 62.300 -0.013 0.000 1.029 13 V CB 2.078 33.885 31.823 -0.027 0.000 1.057 13 V HN 0.367 nan 8.190 nan 0.000 0.436 14 S N 1.489 117.181 115.700 -0.014 0.000 2.489 14 S HA 0.681 5.150 4.470 -0.000 0.000 0.291 14 S C -0.179 174.411 174.600 -0.016 0.000 1.151 14 S CA -0.724 57.469 58.200 -0.011 0.000 1.082 14 S CB 0.568 63.761 63.200 -0.011 0.000 1.019 14 S HN 0.788 nan 8.310 nan 0.000 0.492 15 L N 3.842 125.059 121.223 -0.010 0.000 2.573 15 L HA 0.171 4.511 4.340 -0.000 0.000 0.290 15 L C 1.762 178.617 176.870 -0.024 0.000 1.247 15 L CA 0.958 55.789 54.840 -0.015 0.000 0.876 15 L CB -0.335 41.720 42.059 -0.007 0.000 1.123 15 L HN 1.131 nan 8.230 nan 0.000 0.505 16 G N 1.858 110.636 108.800 -0.035 0.000 2.217 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 16 G C 0.372 175.242 174.900 -0.050 0.000 0.990 16 G CA 0.174 45.249 45.100 -0.041 0.000 0.627 16 G HN 0.716 nan 8.290 nan 0.000 0.522 17 N N 0.026 118.696 118.700 -0.050 0.000 2.285 17 N HA 0.396 5.136 4.740 -0.000 0.000 0.262 17 N C 0.219 175.683 175.510 -0.078 0.000 1.299 17 N CA -0.128 52.889 53.050 -0.056 0.000 0.930 17 N CB 0.287 38.745 38.487 -0.048 0.000 1.157 17 N HN 0.386 nan 8.380 nan 0.000 0.532 18 Q N -0.310 119.444 119.800 -0.078 0.000 2.226 18 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 18 Q C -1.501 174.434 176.000 -0.109 0.000 0.962 18 Q CA -0.753 54.992 55.803 -0.097 0.000 0.887 18 Q CB 1.630 30.320 28.738 -0.080 0.000 1.282 18 Q HN 0.619 nan 8.270 nan 0.000 0.449 19 A N 1.348 124.082 122.820 -0.142 0.000 2.455 19 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 19 A C -1.400 176.075 177.584 -0.182 0.000 1.040 19 A CA -0.476 51.466 52.037 -0.159 0.000 0.697 19 A CB 2.086 20.966 19.000 -0.201 0.000 1.265 19 A HN 0.463 nan 8.150 nan 0.000 0.407 20 S N 2.078 117.686 115.700 -0.153 0.000 2.614 20 S HA 0.738 5.207 4.470 -0.000 0.000 0.288 20 S C -0.987 173.532 174.600 -0.136 0.000 1.137 20 S CA -0.453 57.657 58.200 -0.151 0.000 0.992 20 S CB 0.280 63.423 63.200 -0.096 0.000 1.026 20 S HN 0.567 nan 8.310 nan 0.000 0.486 21 I N 3.227 123.686 120.570 -0.184 0.000 2.474 21 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 21 I C 0.087 176.237 176.117 0.055 0.000 1.005 21 I CA -0.716 60.527 61.300 -0.095 0.000 1.113 21 I CB 2.187 40.070 38.000 -0.194 0.000 1.289 21 I HN 0.583 nan 8.210 nan 0.000 0.436 22 S N 4.982 120.788 115.700 0.177 0.000 2.509 22 S HA 0.639 5.109 4.470 -0.000 0.000 0.297 22 S C -1.004 173.814 174.600 0.364 0.000 1.118 22 S CA -0.430 57.923 58.200 0.256 0.000 1.074 22 S CB 1.532 64.818 63.200 0.144 0.000 1.038 22 S HN 0.805 nan 8.310 nan 0.000 0.498 23 c N 5.293 124.129 118.600 0.393 0.000 2.608 23 c HA 0.768 5.337 4.570 -0.000 0.000 0.325 23 c C -0.926 173.318 174.090 0.257 0.000 1.147 23 c CA -0.486 56.000 56.329 0.262 0.000 1.359 23 c CB 0.519 43.067 42.510 0.063 0.000 1.912 23 c HN 1.107 nan 8.230 nan 0.000 0.466 24 R N 2.977 123.579 120.500 0.171 0.000 2.750 24 R HA 0.737 5.077 4.340 -0.000 0.000 0.281 24 R C -0.623 175.752 176.300 0.125 0.000 0.972 24 R CA -0.278 55.923 56.100 0.168 0.000 0.912 24 R CB 2.463 32.828 30.300 0.108 0.000 1.187 24 R HN 0.882 nan 8.270 nan 0.000 0.464 25 S N -0.578 115.209 115.700 0.144 0.000 2.578 25 S HA 0.173 4.642 4.470 -0.000 0.000 0.301 25 S C 0.867 175.505 174.600 0.064 0.000 1.091 25 S CA -0.700 57.557 58.200 0.094 0.000 1.032 25 S CB 1.858 65.132 63.200 0.123 0.000 1.064 25 S HN 0.676 nan 8.310 nan 0.000 0.508 26 S N 0.069 115.788 115.700 0.032 0.000 2.515 26 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 26 S C 0.544 175.143 174.600 -0.001 0.000 0.987 26 S CA 0.364 58.571 58.200 0.012 0.000 0.936 26 S CB -0.840 62.358 63.200 -0.004 0.000 0.766 26 S HN 0.985 nan 8.310 nan 0.000 0.528 27 Q N -0.270 119.532 119.800 0.003 0.000 2.575 27 Q HA 0.537 4.876 4.340 -0.000 0.000 0.290 27 Q C -0.949 175.093 176.000 0.070 0.000 0.963 27 Q CA -0.855 54.947 55.803 -0.002 0.000 0.783 27 Q CB 0.923 29.608 28.738 -0.088 0.000 1.467 27 Q HN -0.003 nan 8.270 nan 0.000 0.402 28 S N 0.521 116.277 115.700 0.092 0.000 2.573 28 S HA 0.046 4.516 4.470 -0.000 0.000 0.297 28 S C 0.519 175.281 174.600 0.272 0.000 1.280 28 S CA -0.079 58.214 58.200 0.155 0.000 1.061 28 S CB -0.038 63.231 63.200 0.116 0.000 0.812 28 S HN 0.548 nan 8.310 nan 0.000 0.500 29 L N 5.031 126.411 121.223 0.261 0.000 2.741 29 L HA 0.247 4.587 4.340 -0.000 0.000 0.237 29 L C -0.278 176.665 176.870 0.121 0.000 1.178 29 L CA -0.306 54.656 54.840 0.204 0.000 0.973 29 L CB 0.271 42.383 42.059 0.087 0.000 1.255 29 L HN 0.406 nan 8.230 nan 0.000 0.498 30 V N 0.728 120.725 119.914 0.139 0.000 2.427 30 V HA 0.051 4.171 4.120 -0.000 0.000 0.268 30 V C 0.617 176.770 176.094 0.099 0.000 1.046 30 V CA -0.382 61.978 62.300 0.100 0.000 0.970 30 V CB 0.349 32.223 31.823 0.085 0.000 1.001 30 V HN 0.228 nan 8.190 nan 0.000 0.476 31 H N 3.253 122.338 119.070 0.025 0.000 2.679 31 H HA 0.098 4.654 4.556 -0.000 0.000 0.369 31 H C 1.451 176.814 175.328 0.058 0.000 1.178 31 H CA 0.706 56.788 56.048 0.057 0.000 1.419 31 H CB 1.539 31.440 29.762 0.231 0.000 1.458 31 H HN 0.638 nan 8.280 nan 0.000 0.605 32 S N 1.578 117.223 115.700 -0.092 0.000 2.419 32 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 32 S C 1.399 176.146 174.600 0.246 0.000 1.016 32 S CA 1.388 59.620 58.200 0.053 0.000 0.974 32 S CB -0.212 62.946 63.200 -0.070 0.000 0.786 32 S HN 0.798 nan 8.310 nan 0.000 0.492 33 N N 0.163 119.204 118.700 0.569 0.000 2.449 33 N HA 0.210 4.950 4.740 -0.000 0.000 0.191 33 N C 1.096 176.695 175.510 0.148 0.000 1.161 33 N CA 1.050 54.261 53.050 0.269 0.000 0.863 33 N CB -0.347 38.233 38.487 0.155 0.000 0.980 33 N HN 0.394 nan 8.380 nan 0.000 0.458 34 G N -0.767 108.125 108.800 0.154 0.000 2.258 34 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 34 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 34 G C -0.176 174.727 174.900 0.006 0.000 1.006 34 G CA 0.004 45.143 45.100 0.066 0.000 0.620 34 G HN 0.555 nan 8.290 nan 0.000 0.511 35 N N 0.484 119.152 118.700 -0.053 0.000 2.445 35 N HA 0.553 5.293 4.740 -0.000 0.000 0.264 35 N C -0.446 174.866 175.510 -0.330 0.000 1.227 35 N CA 0.667 53.547 53.050 -0.283 0.000 0.963 35 N CB 0.825 38.957 38.487 -0.592 0.000 1.188 35 N HN 0.100 nan 8.380 nan 0.000 0.491 36 T N 1.707 116.012 114.554 -0.414 0.000 2.864 36 T HA 0.214 4.564 4.350 -0.000 0.000 0.310 36 T C -0.893 173.542 174.700 -0.441 0.000 1.040 36 T CA -0.321 61.621 62.100 -0.263 0.000 0.977 36 T CB -0.158 68.686 68.868 -0.040 0.000 0.976 36 T HN 0.329 nan 8.240 nan 0.000 0.459 37 Y N 3.844 124.041 120.300 -0.172 0.000 2.667 37 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 37 Y C 0.330 175.723 175.900 -0.845 0.000 1.303 37 Y CA -0.792 57.123 58.100 -0.309 0.000 1.769 37 Y CB 0.160 38.513 38.460 -0.178 0.000 1.804 37 Y HN 0.324 nan 8.280 nan 0.000 0.451 38 L N 4.463 125.189 121.223 -0.828 0.000 2.325 38 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 38 L C -1.177 175.145 176.870 -0.914 0.000 1.004 38 L CA -0.360 53.871 54.840 -1.015 0.000 0.823 38 L CB 0.794 42.140 42.059 -1.188 0.000 1.236 38 L HN 0.440 nan 8.230 nan 0.000 0.415 39 H N 3.062 121.884 119.070 -0.413 0.000 2.797 39 H HA 0.399 4.955 4.556 -0.000 0.000 0.372 39 H C -1.614 173.454 175.328 -0.433 0.000 1.168 39 H CA -0.548 55.303 56.048 -0.329 0.000 1.163 39 H CB 1.349 30.930 29.762 -0.302 0.000 1.778 39 H HN 0.594 nan 8.280 nan 0.000 0.551 40 W N 1.168 122.418 121.300 -0.083 0.000 2.656 40 W HA 0.445 5.104 4.660 -0.000 0.000 0.327 40 W C -0.977 175.461 176.519 -0.136 0.000 1.041 40 W CA -0.515 56.841 57.345 0.018 0.000 1.229 40 W CB 1.049 30.569 29.460 0.101 0.000 1.397 40 W HN 0.390 nan 8.180 nan 0.000 0.479 41 Y N 2.710 123.268 120.300 0.430 0.000 2.549 41 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 41 Y C -0.491 175.540 175.900 0.218 0.000 1.053 41 Y CA -1.462 56.801 58.100 0.271 0.000 1.105 41 Y CB 1.629 40.230 38.460 0.234 0.000 1.258 41 Y HN 0.176 nan 8.280 nan 0.000 0.478 42 L N 2.621 123.951 121.223 0.177 0.000 2.381 42 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 42 L C -1.130 175.733 176.870 -0.012 0.000 0.988 42 L CA -0.594 54.140 54.840 -0.177 0.000 0.824 42 L CB 1.870 43.696 42.059 -0.387 0.000 1.263 42 L HN 0.739 nan 8.230 nan 0.000 0.410 43 Q N 4.285 124.088 119.800 0.006 0.000 2.310 43 Q HA 0.463 4.803 4.340 -0.000 0.000 0.270 43 Q C -1.272 174.742 176.000 0.024 0.000 1.025 43 Q CA -0.723 55.125 55.803 0.075 0.000 0.772 43 Q CB 1.551 30.420 28.738 0.219 0.000 1.253 43 Q HN 0.700 nan 8.270 nan 0.000 0.450 44 K N 3.767 124.178 120.400 0.019 0.000 2.098 44 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 44 K C -2.465 174.153 176.600 0.031 0.000 0.999 44 K CA -1.872 54.427 56.287 0.020 0.000 0.924 44 K CB 0.674 33.187 32.500 0.023 0.000 1.028 44 K HN 0.443 nan 8.250 nan 0.000 0.466 45 P HA -0.104 nan 4.420 nan 0.000 0.264 45 P C 0.474 177.788 177.300 0.023 0.000 1.183 45 P CA 1.052 64.170 63.100 0.030 0.000 0.763 45 P CB 0.333 32.050 31.700 0.028 0.000 0.807 46 G N 1.489 110.301 108.800 0.020 0.000 2.186 46 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.266 46 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.266 46 G C 0.097 175.001 174.900 0.008 0.000 0.982 46 G CA 0.129 45.236 45.100 0.011 0.000 0.670 46 G HN 0.599 nan 8.290 nan 0.000 0.533 47 Q N -0.320 119.487 119.800 0.012 0.000 2.378 47 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 47 Q C 0.297 176.296 176.000 -0.001 0.000 1.083 47 Q CA -0.206 55.602 55.803 0.008 0.000 0.856 47 Q CB 1.779 30.526 28.738 0.016 0.000 1.383 47 Q HN 0.515 nan 8.270 nan 0.000 0.458 48 S N -0.114 115.580 115.700 -0.010 0.000 2.646 48 S HA 0.550 5.020 4.470 -0.000 0.000 0.276 48 S C -2.512 172.077 174.600 -0.017 0.000 1.222 48 S CA -1.378 56.802 58.200 -0.034 0.000 1.014 48 S CB 0.706 63.880 63.200 -0.044 0.000 0.991 48 S HN 0.254 nan 8.310 nan 0.000 0.533 49 P HA 0.220 nan 4.420 nan 0.000 0.266 49 P C -0.748 176.602 177.300 0.083 0.000 1.195 49 P CA -0.036 63.062 63.100 -0.002 0.000 0.768 49 P CB 0.310 31.897 31.700 -0.188 0.000 0.838 50 K N 2.309 122.813 120.400 0.172 0.000 2.345 50 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 50 K C -0.700 176.040 176.600 0.233 0.000 0.934 50 K CA -1.104 55.284 56.287 0.167 0.000 0.801 50 K CB 1.779 34.336 32.500 0.095 0.000 1.137 50 K HN 0.302 nan 8.250 nan 0.000 0.424 51 L N 3.597 124.888 121.223 0.113 0.000 2.410 51 L HA 0.070 4.409 4.340 -0.000 0.000 0.273 51 L C 0.373 177.189 176.870 -0.091 0.000 1.144 51 L CA 0.290 54.988 54.840 -0.237 0.000 0.863 51 L CB 0.250 41.904 42.059 -0.675 0.000 1.140 51 L HN 0.615 nan 8.230 nan 0.000 0.463 52 L N 5.628 126.786 121.223 -0.107 0.000 2.433 52 L HA 0.441 4.781 4.340 -0.000 0.000 0.200 52 L C 0.239 177.151 176.870 0.070 0.000 1.059 52 L CA 0.799 55.618 54.840 -0.035 0.000 0.835 52 L CB 0.155 42.145 42.059 -0.114 0.000 1.076 52 L HN 0.513 nan 8.230 nan 0.000 0.481 53 I N -0.831 119.795 120.570 0.094 0.000 2.619 53 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 53 I C -1.449 174.779 176.117 0.185 0.000 1.100 53 I CA -0.959 60.440 61.300 0.166 0.000 1.043 53 I CB 2.210 40.329 38.000 0.199 0.000 1.239 53 I HN -0.002 nan 8.210 nan 0.000 0.420 54 Y N 2.699 123.039 120.300 0.067 0.000 2.524 54 Y HA 0.589 5.139 4.550 -0.000 0.000 0.344 54 Y C -0.044 175.961 175.900 0.176 0.000 1.012 54 Y CA -2.134 56.030 58.100 0.107 0.000 1.068 54 Y CB 0.982 39.371 38.460 -0.118 0.000 1.249 54 Y HN 0.520 nan 8.280 nan 0.000 0.468 55 K N 2.462 123.055 120.400 0.320 0.000 3.257 55 K HA -0.220 4.100 4.320 -0.000 0.000 0.270 55 K C 0.237 176.787 176.600 -0.083 0.000 0.984 55 K CA 0.761 57.047 56.287 -0.003 0.000 0.739 55 K CB -1.604 30.861 32.500 -0.058 0.000 1.351 55 K HN 0.859 nan 8.250 nan 0.000 0.463 56 V N -3.198 116.694 119.914 -0.036 0.000 0.516 56 V HA -0.463 3.657 4.120 -0.000 0.000 0.092 56 V C 1.258 177.420 176.094 0.114 0.000 2.243 56 V CA 2.589 64.938 62.300 0.081 0.000 3.573 56 V CB -1.401 30.498 31.823 0.127 0.000 0.862 56 V HN 0.904 nan 8.190 nan 0.000 0.902 57 S N -1.324 114.375 115.700 -0.002 0.000 2.847 57 S HA 0.278 4.748 4.470 -0.000 0.000 0.254 57 S C 0.088 174.626 174.600 -0.103 0.000 1.039 57 S CA -0.027 58.163 58.200 -0.016 0.000 1.113 57 S CB 0.127 63.324 63.200 -0.006 0.000 1.092 57 S HN 0.675 nan 8.310 nan 0.000 0.620 58 N N 2.761 121.293 118.700 -0.280 0.000 2.408 58 N HA 0.275 5.015 4.740 -0.000 0.000 0.257 58 N C -0.683 174.669 175.510 -0.263 0.000 1.064 58 N CA -0.149 52.630 53.050 -0.452 0.000 0.952 58 N CB 1.002 38.806 38.487 -1.138 0.000 1.093 58 N HN 0.337 nan 8.380 nan 0.000 0.490 59 R N 1.465 121.953 120.500 -0.020 0.000 2.347 59 R HA 0.156 4.496 4.340 -0.000 0.000 0.304 59 R C 0.185 176.667 176.300 0.304 0.000 1.072 59 R CA -0.341 55.836 56.100 0.127 0.000 0.980 59 R CB 0.407 30.766 30.300 0.099 0.000 0.986 59 R HN 0.401 nan 8.270 nan 0.000 0.448 60 F N 1.239 121.302 119.950 0.188 0.000 2.440 60 F HA 0.068 4.595 4.527 -0.000 0.000 0.323 60 F C 0.447 176.297 175.800 0.084 0.000 1.192 60 F CA -0.209 57.899 58.000 0.181 0.000 1.252 60 F CB 0.838 39.885 39.000 0.079 0.000 1.214 60 F HN 0.432 nan 8.300 nan 0.000 0.578 61 S N 2.158 117.380 115.700 -0.796 0.000 2.593 61 S HA 0.314 4.784 4.470 -0.000 0.000 0.300 61 S C 1.026 175.472 174.600 -0.257 0.000 1.267 61 S CA 0.804 58.685 58.200 -0.532 0.000 1.065 61 S CB -0.185 62.579 63.200 -0.726 0.000 0.807 61 S HN 1.305 nan 8.310 nan 0.000 0.499 62 G N 1.694 110.424 108.800 -0.117 0.000 2.245 62 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 62 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 62 G C 0.201 175.110 174.900 0.016 0.000 0.985 62 G CA 0.097 45.175 45.100 -0.037 0.000 0.625 62 G HN 0.791 nan 8.290 nan 0.000 0.536 63 V N 4.326 124.256 119.914 0.028 0.000 2.479 63 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 63 V C -0.658 175.505 176.094 0.115 0.000 1.031 63 V CA -0.779 61.550 62.300 0.048 0.000 1.038 63 V CB 0.864 32.703 31.823 0.027 0.000 0.981 63 V HN 0.354 nan 8.190 nan 0.000 0.478 64 P HA 0.084 nan 4.420 nan 0.000 0.269 64 P C 0.006 177.447 177.300 0.235 0.000 1.215 64 P CA -0.237 62.988 63.100 0.209 0.000 0.780 64 P CB 0.703 32.543 31.700 0.235 0.000 0.898 65 D N 1.256 121.734 120.400 0.131 0.000 2.378 65 D HA -0.148 4.492 4.640 -0.000 0.000 0.227 65 D C 1.425 177.763 176.300 0.064 0.000 1.012 65 D CA 0.594 54.652 54.000 0.097 0.000 0.905 65 D CB -0.599 40.231 40.800 0.050 0.000 0.895 65 D HN 0.483 nan 8.370 nan 0.000 0.532 66 R N -0.628 119.894 120.500 0.037 0.000 2.280 66 R HA 0.084 4.424 4.340 -0.000 0.000 0.207 66 R C -0.181 175.989 176.300 -0.216 0.000 1.043 66 R CA 0.132 56.161 56.100 -0.119 0.000 1.006 66 R CB -0.492 29.681 30.300 -0.211 0.000 0.885 66 R HN 0.061 nan 8.270 nan 0.000 0.467 67 F N 1.730 121.670 119.950 -0.016 0.000 2.404 67 F HA 0.362 4.889 4.527 -0.000 0.000 0.339 67 F C 0.313 176.084 175.800 -0.048 0.000 1.105 67 F CA -0.430 57.548 58.000 -0.037 0.000 1.087 67 F CB 1.850 40.856 39.000 0.009 0.000 1.143 67 F HN 0.062 nan 8.300 nan 0.000 0.491 68 S N 1.341 117.094 115.700 0.087 0.000 2.541 68 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 68 S C -0.809 173.772 174.600 -0.033 0.000 1.133 68 S CA -0.847 57.368 58.200 0.025 0.000 0.876 68 S CB 1.656 64.852 63.200 -0.007 0.000 1.105 68 S HN 0.950 nan 8.310 nan 0.000 0.470 69 G N 0.422 109.222 108.800 -0.001 0.000 2.519 69 G HA2 0.791 4.750 3.960 -0.000 0.000 0.307 69 G HA3 0.791 4.750 3.960 -0.000 0.000 0.307 69 G C -0.640 174.311 174.900 0.085 0.000 1.266 69 G CA -0.377 44.737 45.100 0.024 0.000 0.970 69 G HN 1.671 nan 8.290 nan 0.000 0.481 70 S N -0.757 115.032 115.700 0.149 0.000 2.688 70 S HA 0.962 5.432 4.470 -0.000 0.000 0.275 70 S C -0.011 174.714 174.600 0.207 0.000 1.175 70 S CA 0.230 58.510 58.200 0.133 0.000 0.818 70 S CB 1.562 64.792 63.200 0.050 0.000 1.157 70 S HN 2.672 nan 8.310 nan 0.000 0.482 71 G N -0.154 108.687 108.800 0.069 0.000 2.371 71 G HA2 0.470 4.430 3.960 -0.000 0.000 0.663 71 G HA3 0.470 4.430 3.960 -0.000 0.000 0.663 71 G C -0.572 174.175 174.900 -0.255 0.000 1.311 71 G CA 0.271 45.280 45.100 -0.152 0.000 0.985 71 G HN 2.507 nan 8.290 nan 0.000 0.566 72 S N -1.490 113.802 115.700 -0.681 0.000 2.586 72 S HA 0.843 5.313 4.470 -0.000 0.000 0.277 72 S C 1.119 175.445 174.600 -0.456 0.000 1.131 72 S CA 0.759 58.738 58.200 -0.369 0.000 0.848 72 S CB 1.197 64.313 63.200 -0.140 0.000 1.091 72 S HN 3.148 nan 8.310 nan 0.000 0.453 73 G N 2.046 110.791 108.800 -0.092 0.000 3.181 73 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.322 73 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.322 73 G C 0.869 175.822 174.900 0.088 0.000 1.246 73 G CA 1.542 46.642 45.100 -0.001 0.000 0.989 73 G HN 2.379 nan 8.290 nan 0.000 0.607 74 T N -2.062 112.461 114.554 -0.052 0.000 3.091 74 T HA 0.514 4.864 4.350 -0.000 0.000 0.277 74 T C -0.060 174.641 174.700 0.002 0.000 0.996 74 T CA 1.119 63.276 62.100 0.095 0.000 0.897 74 T CB 0.756 69.661 68.868 0.061 0.000 1.109 74 T HN 0.680 nan 8.240 nan 0.000 0.534 75 D N 0.104 120.244 120.400 -0.433 0.000 2.696 75 D HA 0.604 5.244 4.640 -0.000 0.000 0.251 75 D C -1.346 174.503 176.300 -0.752 0.000 1.188 75 D CA -0.573 53.227 54.000 -0.334 0.000 0.876 75 D CB 1.210 41.897 40.800 -0.188 0.000 1.334 75 D HN 0.128 nan 8.370 nan 0.000 0.540 76 F N 0.838 120.853 119.950 0.108 0.000 2.650 76 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 76 F C -0.030 175.936 175.800 0.278 0.000 1.091 76 F CA -0.697 57.415 58.000 0.186 0.000 0.962 76 F CB 2.579 41.707 39.000 0.214 0.000 1.363 76 F HN 0.038 nan 8.300 nan 0.000 0.482 77 T N 2.142 116.970 114.554 0.457 0.000 3.041 77 T HA 0.510 4.860 4.350 -0.000 0.000 0.321 77 T C -1.896 172.778 174.700 -0.043 0.000 1.184 77 T CA -0.432 61.800 62.100 0.220 0.000 1.050 77 T CB 1.922 70.833 68.868 0.072 0.000 1.159 77 T HN 0.509 nan 8.240 nan 0.000 0.469 78 L N 3.134 124.058 121.223 -0.497 0.000 2.317 78 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 78 L C -0.825 175.773 176.870 -0.453 0.000 1.024 78 L CA -0.106 54.252 54.840 -0.803 0.000 0.810 78 L CB 0.867 41.897 42.059 -1.714 0.000 1.240 78 L HN 0.548 nan 8.230 nan 0.000 0.427 79 K N 5.720 125.940 120.400 -0.301 0.000 2.426 79 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 79 K C -1.465 174.993 176.600 -0.237 0.000 0.941 79 K CA -0.612 55.535 56.287 -0.234 0.000 0.808 79 K CB 2.481 34.888 32.500 -0.156 0.000 1.265 79 K HN 0.517 nan 8.250 nan 0.000 0.432 80 I N 1.821 122.224 120.570 -0.278 0.000 2.447 80 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 80 I C 1.266 177.229 176.117 -0.257 0.000 1.023 80 I CA -0.472 60.605 61.300 -0.372 0.000 1.083 80 I CB 2.008 39.718 38.000 -0.483 0.000 1.245 80 I HN 0.790 nan 8.210 nan 0.000 0.434 81 S N 5.769 121.336 115.700 -0.222 0.000 2.353 81 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 81 S C 0.921 175.438 174.600 -0.138 0.000 1.035 81 S CA 0.811 58.921 58.200 -0.149 0.000 1.025 81 S CB -0.055 63.075 63.200 -0.117 0.000 0.902 81 S HN 0.704 nan 8.310 nan 0.000 0.440 82 R N 0.771 121.176 120.500 -0.159 0.000 2.713 82 R HA 0.464 4.804 4.340 -0.000 0.000 0.282 82 R C -1.578 174.637 176.300 -0.141 0.000 1.472 82 R CA -0.393 55.633 56.100 -0.123 0.000 1.060 82 R CB 1.860 32.109 30.300 -0.086 0.000 1.237 82 R HN 0.096 nan 8.270 nan 0.000 0.484 83 V N 2.749 122.580 119.914 -0.138 0.000 2.814 83 V HA -0.102 4.017 4.120 -0.000 0.000 0.307 83 V C 0.714 176.770 176.094 -0.062 0.000 1.089 83 V CA 0.855 63.084 62.300 -0.118 0.000 1.212 83 V CB 0.300 32.075 31.823 -0.081 0.000 0.912 83 V HN 0.673 nan 8.190 nan 0.000 0.497 84 E N 2.186 122.367 120.200 -0.032 0.000 2.378 84 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 84 E C 0.898 177.524 176.600 0.044 0.000 0.932 84 E CA -0.375 56.030 56.400 0.007 0.000 0.795 84 E CB 1.853 31.563 29.700 0.016 0.000 1.296 84 E HN 0.567 nan 8.360 nan 0.000 0.438 85 A N 1.301 124.148 122.820 0.044 0.000 1.883 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 85 A C 1.826 179.456 177.584 0.077 0.000 1.186 85 A CA 2.255 54.324 52.037 0.054 0.000 0.624 85 A CB -0.851 18.174 19.000 0.041 0.000 0.822 85 A HN 0.773 nan 8.150 nan 0.000 0.444 86 E N -0.406 119.847 120.200 0.088 0.000 2.472 86 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 86 E C 0.076 176.772 176.600 0.160 0.000 1.046 86 E CA 1.096 57.561 56.400 0.107 0.000 0.871 86 E CB -0.244 29.519 29.700 0.106 0.000 0.806 86 E HN 0.549 nan 8.360 nan 0.000 0.533 87 D N 0.834 121.353 120.400 0.198 0.000 2.349 87 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 87 D C 0.350 176.829 176.300 0.299 0.000 1.063 87 D CA 0.080 54.280 54.000 0.333 0.000 0.847 87 D CB 0.256 41.261 40.800 0.341 0.000 0.933 87 D HN 0.240 nan 8.370 nan 0.000 0.513 88 L N 0.723 122.053 121.223 0.179 0.000 2.367 88 L HA 0.488 4.827 4.340 -0.000 0.000 0.275 88 L C 1.182 178.115 176.870 0.104 0.000 1.129 88 L CA 0.112 55.044 54.840 0.153 0.000 0.839 88 L CB 1.071 43.189 42.059 0.097 0.000 1.133 88 L HN 0.061 nan 8.230 nan 0.000 0.453 89 G N 2.111 110.973 108.800 0.103 0.000 2.351 89 G HA2 0.219 4.179 3.960 -0.000 0.000 0.279 89 G HA3 0.219 4.179 3.960 -0.000 0.000 0.279 89 G C -1.785 173.118 174.900 0.005 0.000 1.297 89 G CA -0.784 44.328 45.100 0.019 0.000 0.886 89 G HN 0.290 nan 8.290 nan 0.000 0.493 90 V N 0.684 120.555 119.914 -0.071 0.000 2.435 90 V HA 0.582 4.702 4.120 -0.000 0.000 0.290 90 V C -0.900 175.048 176.094 -0.243 0.000 1.030 90 V CA -0.522 61.703 62.300 -0.125 0.000 0.881 90 V CB 1.064 32.766 31.823 -0.201 0.000 0.983 90 V HN 0.560 nan 8.190 nan 0.000 0.445 91 Y N 4.183 124.421 120.300 -0.103 0.000 2.330 91 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 91 Y C -0.289 175.612 175.900 0.002 0.000 1.036 91 Y CA -0.300 57.862 58.100 0.104 0.000 1.125 91 Y CB 1.396 39.978 38.460 0.203 0.000 1.194 91 Y HN 0.503 nan 8.280 nan 0.000 0.469 92 F N 2.213 122.447 119.950 0.474 0.000 2.540 92 F HA 0.558 5.085 4.527 0.000 0.000 0.317 92 F C -0.112 175.878 175.800 0.317 0.000 1.104 92 F CA -1.163 57.060 58.000 0.371 0.000 0.913 92 F CB 1.203 40.391 39.000 0.313 0.000 1.170 92 F HN 0.521 nan 8.300 nan 0.000 0.450 93 c N 0.448 119.146 118.600 0.164 0.000 2.358 93 c HA 0.933 5.503 4.570 -0.000 0.000 0.354 93 c C -0.049 173.956 174.090 -0.140 0.000 1.183 93 c CA -0.851 55.221 56.329 -0.428 0.000 2.150 93 c CB 1.103 42.958 42.510 -1.091 0.000 2.361 93 c HN 0.873 nan 8.230 nan 0.000 0.535 94 S N 0.796 116.306 115.700 -0.316 0.000 2.537 94 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 94 S C -1.522 172.783 174.600 -0.491 0.000 1.148 94 S CA -0.371 57.595 58.200 -0.390 0.000 0.868 94 S CB 1.600 64.504 63.200 -0.493 0.000 1.115 94 S HN 1.132 nan 8.310 nan 0.000 0.461 95 Q N 1.494 121.016 119.800 -0.463 0.000 2.342 95 Q HA 0.769 5.109 4.340 -0.000 0.000 0.267 95 Q C -0.199 175.525 176.000 -0.460 0.000 1.038 95 Q CA -0.556 54.978 55.803 -0.448 0.000 0.832 95 Q CB 1.668 30.250 28.738 -0.261 0.000 1.323 95 Q HN 0.527 nan 8.270 nan 0.000 0.448 96 S N 0.092 115.469 115.700 -0.538 0.000 2.952 96 S HA 0.167 4.637 4.470 -0.000 0.000 0.251 96 S C 0.352 174.664 174.600 -0.480 0.000 1.021 96 S CA -0.103 57.463 58.200 -1.055 0.000 1.067 96 S CB 0.185 62.488 63.200 -1.495 0.000 1.002 96 S HN 0.598 nan 8.310 nan 0.000 0.574 97 T N 2.141 116.573 114.554 -0.203 0.000 2.851 97 T HA 0.088 4.437 4.350 -0.000 0.000 0.262 97 T C 0.254 174.788 174.700 -0.276 0.000 1.043 97 T CA 0.935 62.948 62.100 -0.145 0.000 1.140 97 T CB -0.187 68.528 68.868 -0.255 0.000 0.872 97 T HN 0.598 nan 8.240 nan 0.000 0.446 98 H N 0.123 119.255 119.070 0.103 0.000 2.492 98 H HA 0.543 5.099 4.556 -0.000 0.000 0.345 98 H C -0.788 174.665 175.328 0.208 0.000 1.136 98 H CA -0.636 55.479 56.048 0.112 0.000 1.202 98 H CB 1.491 31.287 29.762 0.056 0.000 1.524 98 H HN -0.038 nan 8.280 nan 0.000 0.506 99 V N 4.995 125.057 119.914 0.247 0.000 2.481 99 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 99 V C -1.488 174.650 176.094 0.073 0.000 1.042 99 V CA -1.278 61.092 62.300 0.117 0.000 0.928 99 V CB 1.409 33.219 31.823 -0.022 0.000 0.986 99 V HN 0.697 nan 8.190 nan 0.000 0.462 100 P HA 0.350 nan 4.420 nan 0.000 0.278 100 P C -0.820 176.579 177.300 0.165 0.000 1.238 100 P CA -0.500 62.597 63.100 -0.005 0.000 0.794 100 P CB 0.566 32.256 31.700 -0.018 0.000 0.955 101 F N 1.114 121.049 119.950 -0.024 0.000 2.572 101 F HA 0.192 4.719 4.527 -0.000 0.000 0.370 101 F C 1.554 177.288 175.800 -0.110 0.000 1.103 101 F CA -0.170 57.773 58.000 -0.096 0.000 1.286 101 F CB -0.408 38.512 39.000 -0.133 0.000 1.105 101 F HN 0.280 nan 8.300 nan 0.000 0.583 102 T N 0.180 114.726 114.554 -0.014 0.000 2.916 102 T HA 0.812 5.162 4.350 -0.000 0.000 0.292 102 T C -0.956 173.598 174.700 -0.242 0.000 1.064 102 T CA -0.811 61.287 62.100 -0.004 0.000 1.011 102 T CB 1.873 70.772 68.868 0.052 0.000 1.152 102 T HN 0.136 nan 8.240 nan 0.000 0.510 103 F N -0.281 119.682 119.950 0.022 0.000 2.561 103 F HA 0.718 5.245 4.527 -0.000 0.000 0.321 103 F C 1.042 176.885 175.800 0.072 0.000 1.065 103 F CA -0.809 57.207 58.000 0.026 0.000 0.934 103 F CB 1.747 40.732 39.000 -0.025 0.000 1.215 103 F HN 1.012 nan 8.300 nan 0.000 0.471 104 G N -0.019 108.962 108.800 0.301 0.000 2.599 104 G HA2 0.306 4.266 3.960 -0.000 0.000 0.264 104 G HA3 0.306 4.266 3.960 -0.000 0.000 0.264 104 G C 0.427 175.529 174.900 0.337 0.000 1.200 104 G CA -0.493 44.746 45.100 0.233 0.000 0.896 104 G HN 0.639 nan 8.290 nan 0.000 0.536 105 S N -0.600 115.237 115.700 0.227 0.000 2.522 105 S HA 0.316 4.786 4.470 -0.000 0.000 0.227 105 S C 1.191 175.883 174.600 0.153 0.000 0.986 105 S CA 0.902 59.231 58.200 0.215 0.000 0.929 105 S CB -0.550 62.727 63.200 0.129 0.000 0.769 105 S HN 1.827 nan 8.310 nan 0.000 0.529 106 G N 0.360 109.183 108.800 0.039 0.000 2.692 106 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 106 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 106 G C -0.684 174.131 174.900 -0.141 0.000 1.243 106 G CA -0.775 44.109 45.100 -0.360 0.000 0.782 106 G HN 0.158 nan 8.290 nan 0.000 0.625 107 T N 1.792 116.287 114.554 -0.098 0.000 2.840 107 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 107 T C 0.178 174.906 174.700 0.048 0.000 0.991 107 T CA -0.605 61.510 62.100 0.026 0.000 0.964 107 T CB 1.589 70.520 68.868 0.104 0.000 0.954 107 T HN 0.702 nan 8.240 nan 0.000 0.438 108 K N 3.680 124.099 120.400 0.032 0.000 2.284 108 K HA 0.388 4.708 4.320 -0.000 0.000 0.287 108 K C -0.642 176.016 176.600 0.096 0.000 1.081 108 K CA -0.725 55.597 56.287 0.057 0.000 0.910 108 K CB 0.370 32.887 32.500 0.028 0.000 1.088 108 K HN 0.354 nan 8.250 nan 0.000 0.478 109 L N 5.999 127.327 121.223 0.175 0.000 2.261 109 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 109 L C -0.606 176.332 176.870 0.114 0.000 1.059 109 L CA 0.471 55.404 54.840 0.155 0.000 0.816 109 L CB 0.428 42.657 42.059 0.284 0.000 1.191 109 L HN 0.738 nan 8.230 nan 0.000 0.431 110 E N 4.677 124.917 120.200 0.067 0.000 2.392 110 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 110 E C -1.026 175.595 176.600 0.035 0.000 0.924 110 E CA -1.122 55.309 56.400 0.052 0.000 0.784 110 E CB 1.462 31.186 29.700 0.041 0.000 1.292 110 E HN 0.258 nan 8.360 nan 0.000 0.447 111 I N 1.453 122.041 120.570 0.031 0.000 2.588 111 I HA 0.055 4.225 4.170 -0.000 0.000 0.283 111 I C 0.558 176.684 176.117 0.015 0.000 1.119 111 I CA -0.028 61.285 61.300 0.021 0.000 1.419 111 I CB 0.475 38.487 38.000 0.020 0.000 1.394 111 I HN 0.658 nan 8.210 nan 0.000 0.562 112 K N 6.665 127.070 120.400 0.009 0.000 2.167 112 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 112 K C 0.182 176.786 176.600 0.006 0.000 1.103 112 K CA -0.459 55.832 56.287 0.006 0.000 0.963 112 K CB 0.194 32.695 32.500 0.001 0.000 1.243 112 K HN 0.403 nan 8.250 nan 0.000 0.407 113 R N 0.000 120.505 120.500 0.009 0.000 2.786 113 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 113 R CA 0.000 56.105 56.100 0.008 0.000 0.921 113 R CB 0.000 30.306 30.300 0.010 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535