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 2h7w_1_A DATA FIRST_RESID 3 DATA SEQUENCE HKVTKAHNGA TLTVAVGELV EIQLPSNPTT GFAWYFEGGT KESPNESMFT DATA SEQUENCE VENKYFPPDS KLLGAGGTEH FHVTVKAAGT HAVNLTYMRP WTGPSHDSER DATA SEQUENCE FIVYLKAN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.246 175.328 -0.137 0.000 0.993 3 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 3 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 4 K N 1.630 121.934 120.400 -0.160 0.000 2.394 4 K HA 0.621 4.942 4.320 0.001 0.000 0.260 4 K C -1.464 174.964 176.600 -0.286 0.000 0.967 4 K CA -0.411 55.770 56.287 -0.176 0.000 0.855 4 K CB 2.318 34.743 32.500 -0.124 0.000 1.101 4 K HN 0.355 nan 8.250 nan 0.000 0.433 5 V N 2.484 122.236 119.914 -0.270 0.000 2.540 5 V HA 0.412 4.533 4.120 0.001 0.000 0.302 5 V C 0.278 176.299 176.094 -0.122 0.000 1.035 5 V CA -0.682 61.419 62.300 -0.331 0.000 0.873 5 V CB 1.826 33.545 31.823 -0.173 0.000 0.992 5 V HN 0.965 nan 8.190 nan 0.000 0.428 6 T N 0.803 115.475 114.554 0.197 0.000 2.773 6 T HA 0.461 4.812 4.350 0.001 0.000 0.278 6 T C 0.798 175.539 174.700 0.067 0.000 1.011 6 T CA -0.622 61.486 62.100 0.013 0.000 1.014 6 T CB 1.741 70.625 68.868 0.026 0.000 1.293 6 T HN 0.335 nan 8.240 nan 0.000 0.554 7 K N 0.220 120.561 120.400 -0.098 0.000 2.152 7 K HA 0.037 4.358 4.320 0.001 0.000 0.206 7 K C 2.359 179.050 176.600 0.151 0.000 1.048 7 K CA 1.548 57.865 56.287 0.051 0.000 0.933 7 K CB -0.989 31.489 32.500 -0.035 0.000 0.721 7 K HN 0.679 nan 8.250 nan 0.000 0.447 8 A N 0.245 123.067 122.820 0.004 0.000 2.032 8 A HA -0.192 4.129 4.320 0.001 0.000 0.221 8 A C 1.197 178.644 177.584 -0.228 0.000 1.165 8 A CA 1.618 53.557 52.037 -0.162 0.000 0.645 8 A CB -0.665 18.143 19.000 -0.319 0.000 0.807 8 A HN 0.450 nan 8.150 nan 0.000 0.453 9 H N -1.040 118.093 119.070 0.104 0.000 2.529 9 H HA 0.073 4.630 4.556 0.002 0.000 0.277 9 H C 0.093 175.398 175.328 -0.038 0.000 1.004 9 H CA -0.265 55.820 56.048 0.062 0.000 1.167 9 H CB -0.251 29.559 29.762 0.080 0.000 1.445 9 H HN 0.375 nan 8.280 nan 0.000 0.554 10 N N 1.185 119.900 118.700 0.025 0.000 2.301 10 N HA -0.080 4.661 4.740 0.001 0.000 0.267 10 N C 1.384 176.764 175.510 -0.218 0.000 1.304 10 N CA 1.465 54.315 53.050 -0.333 0.000 0.851 10 N CB 0.229 38.646 38.487 -0.116 0.000 1.070 10 N HN 0.630 nan 8.380 nan 0.000 0.483 11 G N 1.329 109.955 108.800 -0.290 0.000 2.199 11 G HA2 -0.213 3.748 3.960 0.001 0.000 0.254 11 G HA3 -0.213 3.748 3.960 0.001 0.000 0.254 11 G C 0.310 175.253 174.900 0.071 0.000 0.982 11 G CA 0.463 45.532 45.100 -0.052 0.000 0.632 11 G HN 0.975 nan 8.290 nan 0.000 0.529 12 A N -0.162 122.667 122.820 0.015 0.000 2.366 12 A HA 0.670 4.991 4.320 0.001 0.000 0.249 12 A C 0.580 178.238 177.584 0.123 0.000 1.084 12 A CA 1.237 53.318 52.037 0.073 0.000 0.794 12 A CB 0.463 19.526 19.000 0.105 0.000 1.034 12 A HN 0.735 nan 8.150 nan 0.000 0.491 13 T N 1.906 116.520 114.554 0.100 0.000 2.771 13 T HA 0.505 4.856 4.350 0.001 0.000 0.281 13 T C -0.675 174.057 174.700 0.052 0.000 0.982 13 T CA -0.120 62.041 62.100 0.101 0.000 0.978 13 T CB 0.443 69.343 68.868 0.055 0.000 0.930 13 T HN 0.346 nan 8.240 nan 0.000 0.447 14 L N 3.280 124.527 121.223 0.039 0.000 2.295 14 L HA 0.438 4.779 4.340 0.001 0.000 0.285 14 L C 0.754 177.635 176.870 0.017 0.000 1.035 14 L CA -0.174 54.671 54.840 0.009 0.000 0.806 14 L CB 1.448 43.493 42.059 -0.024 0.000 1.214 14 L HN 0.581 nan 8.230 nan 0.000 0.426 15 T N 3.564 118.123 114.554 0.009 0.000 2.743 15 T HA 0.626 4.977 4.350 0.001 0.000 0.293 15 T C -0.143 174.563 174.700 0.010 0.000 0.945 15 T CA -0.400 61.708 62.100 0.013 0.000 1.030 15 T CB 0.728 69.600 68.868 0.008 0.000 0.912 15 T HN 0.457 nan 8.240 nan 0.000 0.483 16 V N 0.487 120.413 119.914 0.021 0.000 3.130 16 V HA 1.020 5.141 4.120 0.001 0.000 0.310 16 V C -0.308 175.803 176.094 0.029 0.000 1.158 16 V CA -1.649 60.661 62.300 0.017 0.000 1.029 16 V CB 1.552 33.383 31.823 0.015 0.000 1.057 16 V HN 0.904 nan 8.190 nan 0.000 0.436 17 A N 1.260 124.094 122.820 0.022 0.000 2.304 17 A HA 0.756 5.077 4.320 0.001 0.000 0.301 17 A C 0.054 177.661 177.584 0.037 0.000 1.132 17 A CA -0.632 51.421 52.037 0.028 0.000 0.819 17 A CB 1.020 20.030 19.000 0.017 0.000 1.094 17 A HN 1.452 nan 8.150 nan 0.000 0.492 18 V N 1.765 121.707 119.914 0.047 0.000 2.644 18 V HA 0.348 4.469 4.120 0.001 0.000 0.305 18 V C 1.644 177.757 176.094 0.031 0.000 1.053 18 V CA 2.024 64.353 62.300 0.047 0.000 1.186 18 V CB 0.020 31.874 31.823 0.052 0.000 0.895 18 V HN 1.951 nan 8.190 nan 0.000 0.490 19 G N 3.400 112.217 108.800 0.028 0.000 2.217 19 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 19 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 19 G C 0.248 175.157 174.900 0.015 0.000 0.990 19 G CA 0.271 45.384 45.100 0.022 0.000 0.627 19 G HN 0.805 nan 8.290 nan 0.000 0.522 20 E N 0.399 120.605 120.200 0.010 0.000 2.360 20 E HA 0.466 4.817 4.350 0.001 0.000 0.269 20 E C 0.104 176.696 176.600 -0.013 0.000 1.022 20 E CA -0.722 55.675 56.400 -0.005 0.000 0.887 20 E CB 0.489 30.185 29.700 -0.006 0.000 0.990 20 E HN 0.378 nan 8.360 nan 0.000 0.426 21 L N 5.330 126.531 121.223 -0.037 0.000 2.305 21 L HA 0.293 4.633 4.340 0.001 0.000 0.281 21 L C -1.240 175.570 176.870 -0.100 0.000 1.085 21 L CA -0.376 54.423 54.840 -0.068 0.000 0.813 21 L CB 1.381 43.368 42.059 -0.119 0.000 1.157 21 L HN 0.339 nan 8.230 nan 0.000 0.436 22 V N 5.158 125.023 119.914 -0.083 0.000 2.384 22 V HA 0.363 4.484 4.120 0.001 0.000 0.287 22 V C -0.197 175.848 176.094 -0.082 0.000 1.020 22 V CA -0.661 61.587 62.300 -0.087 0.000 0.850 22 V CB 1.484 33.268 31.823 -0.064 0.000 0.987 22 V HN 0.803 nan 8.190 nan 0.000 0.436 23 E N 5.190 125.320 120.200 -0.117 0.000 2.146 23 E HA 0.522 4.873 4.350 0.001 0.000 0.282 23 E C -1.120 175.453 176.600 -0.045 0.000 0.989 23 E CA -0.481 55.900 56.400 -0.031 0.000 0.799 23 E CB 1.020 30.677 29.700 -0.072 0.000 1.088 23 E HN 0.637 nan 8.360 nan 0.000 0.397 24 I N 4.383 124.963 120.570 0.017 0.000 2.354 24 I HA 0.199 4.369 4.170 0.001 0.000 0.292 24 I C -0.134 175.862 176.117 -0.203 0.000 0.989 24 I CA -0.580 60.647 61.300 -0.123 0.000 1.188 24 I CB 1.597 39.520 38.000 -0.129 0.000 1.342 24 I HN 0.442 nan 8.210 nan 0.000 0.457 25 Q N 7.117 126.697 119.800 -0.365 0.000 2.331 25 Q HA 0.686 5.027 4.340 0.001 0.000 0.267 25 Q C -1.315 174.421 176.000 -0.440 0.000 1.006 25 Q CA -0.653 54.874 55.803 -0.459 0.000 0.818 25 Q CB 2.895 31.289 28.738 -0.574 0.000 1.276 25 Q HN 0.542 nan 8.270 nan 0.000 0.450 26 L N 3.563 124.557 121.223 -0.383 0.000 2.408 26 L HA 0.532 4.873 4.340 0.001 0.000 0.268 26 L C -2.456 174.354 176.870 -0.099 0.000 0.986 26 L CA -2.491 52.067 54.840 -0.471 0.000 0.820 26 L CB 2.240 43.599 42.059 -1.166 0.000 1.303 26 L HN 0.354 nan 8.230 nan 0.000 0.411 27 P HA 0.071 nan 4.420 nan 0.000 0.266 27 P C -0.857 176.605 177.300 0.270 0.000 1.195 27 P CA 0.069 63.228 63.100 0.099 0.000 0.768 27 P CB 0.992 32.706 31.700 0.023 0.000 0.838 28 S N 2.368 118.267 115.700 0.332 0.000 2.566 28 S HA 0.431 4.902 4.470 0.001 0.000 0.273 28 S C -1.499 173.355 174.600 0.425 0.000 1.157 28 S CA -0.619 57.865 58.200 0.472 0.000 0.938 28 S CB 0.389 63.975 63.200 0.644 0.000 1.087 28 S HN 0.349 nan 8.310 nan 0.000 0.474 29 N N 4.674 123.599 118.700 0.375 0.000 2.623 29 N HA 0.420 5.160 4.740 0.001 0.000 0.256 29 N C -1.935 173.652 175.510 0.129 0.000 1.045 29 N CA -2.141 51.052 53.050 0.240 0.000 0.863 29 N CB 1.785 40.394 38.487 0.204 0.000 1.182 29 N HN 0.333 nan 8.380 nan 0.000 0.523 30 P HA -0.091 nan 4.420 nan 0.000 0.225 30 P C 1.016 178.322 177.300 0.010 0.000 1.148 30 P CA 1.061 64.096 63.100 -0.108 0.000 0.779 30 P CB -0.001 31.486 31.700 -0.354 0.000 0.780 31 T N -3.164 111.419 114.554 0.048 0.000 3.072 31 T HA -0.075 4.276 4.350 0.001 0.000 0.266 31 T C 1.613 176.381 174.700 0.112 0.000 1.127 31 T CA 1.620 63.763 62.100 0.072 0.000 1.107 31 T CB -1.468 67.443 68.868 0.071 0.000 0.910 31 T HN 0.233 nan 8.240 nan 0.000 0.513 32 T N -2.568 112.075 114.554 0.150 0.000 3.067 32 T HA 0.408 4.759 4.350 0.001 0.000 0.261 32 T C 2.108 176.974 174.700 0.278 0.000 1.110 32 T CA 0.793 63.035 62.100 0.237 0.000 1.113 32 T CB -0.591 68.450 68.868 0.289 0.000 0.917 32 T HN 0.866 nan 8.240 nan 0.000 0.499 33 G N 0.851 109.762 108.800 0.185 0.000 2.267 33 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 33 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 33 G C -0.034 174.743 174.900 -0.205 0.000 0.998 33 G CA 0.023 45.227 45.100 0.174 0.000 0.620 33 G HN 0.558 nan 8.290 nan 0.000 0.529 34 F N 1.859 121.594 119.950 -0.358 0.000 2.471 34 F HA 0.611 5.140 4.527 0.003 0.000 0.353 34 F C 0.861 176.292 175.800 -0.616 0.000 1.113 34 F CA 0.663 58.228 58.000 -0.725 0.000 1.262 34 F CB 1.342 39.524 39.000 -1.363 0.000 1.146 34 F HN 0.510 nan 8.300 nan 0.000 0.578 35 A N 2.220 124.796 122.820 -0.407 0.000 2.567 35 A HA 0.662 4.983 4.320 0.001 0.000 0.289 35 A C -2.117 175.186 177.584 -0.469 0.000 1.177 35 A CA -0.881 50.954 52.037 -0.337 0.000 0.694 35 A CB 0.403 19.210 19.000 -0.321 0.000 1.292 35 A HN 0.696 nan 8.150 nan 0.000 0.425 36 W N 0.105 121.315 121.300 -0.150 0.000 2.316 36 W HA 0.622 5.282 4.660 -0.000 0.000 0.311 36 W C -0.891 175.381 176.519 -0.411 0.000 1.217 36 W CA 0.867 58.176 57.345 -0.061 0.000 1.199 36 W CB 0.706 30.268 29.460 0.170 0.000 1.202 36 W HN 0.538 nan 8.180 nan 0.000 0.528 37 Y N 1.785 122.223 120.300 0.231 0.000 2.562 37 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 37 Y C -0.178 175.701 175.900 -0.035 0.000 1.045 37 Y CA -1.718 56.448 58.100 0.110 0.000 1.028 37 Y CB 1.159 39.677 38.460 0.096 0.000 1.297 37 Y HN 0.145 nan 8.280 nan 0.000 0.463 38 F N 0.796 120.950 119.950 0.340 0.000 2.440 38 F HA 0.113 4.640 4.527 0.001 0.000 0.323 38 F C 0.989 176.903 175.800 0.190 0.000 1.192 38 F CA -0.287 57.848 58.000 0.225 0.000 1.252 38 F CB 0.414 39.535 39.000 0.202 0.000 1.214 38 F HN 0.461 nan 8.300 nan 0.000 0.578 39 E N 0.546 120.954 120.200 0.347 0.000 2.604 39 E HA 0.102 4.453 4.350 0.001 0.000 0.267 39 E C 1.040 177.735 176.600 0.158 0.000 0.970 39 E CA 1.095 57.613 56.400 0.197 0.000 0.956 39 E CB 0.114 29.911 29.700 0.160 0.000 0.939 39 E HN 0.839 nan 8.360 nan 0.000 0.465 40 G N 2.513 111.359 108.800 0.076 0.000 2.199 40 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 40 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 40 G C 0.774 175.655 174.900 -0.032 0.000 0.982 40 G CA 0.259 45.376 45.100 0.028 0.000 0.632 40 G HN 1.575 nan 8.290 nan 0.000 0.529 41 G N -0.902 107.872 108.800 -0.043 0.000 2.204 41 G HA2 0.272 4.233 3.960 0.001 0.000 0.244 41 G HA3 0.272 4.233 3.960 0.001 0.000 0.244 41 G C 0.396 175.160 174.900 -0.227 0.000 1.062 41 G CA 1.326 46.209 45.100 -0.361 0.000 0.798 41 G HN 2.509 nan 8.290 nan 0.000 0.496 42 T N -3.566 111.114 114.554 0.211 0.000 2.924 42 T HA 0.745 5.096 4.350 0.001 0.000 0.291 42 T C 0.666 175.760 174.700 0.657 0.000 1.045 42 T CA -0.772 61.552 62.100 0.373 0.000 1.015 42 T CB 2.129 71.142 68.868 0.242 0.000 1.103 42 T HN -0.034 nan 8.240 nan 0.000 0.496 43 K N 0.388 121.143 120.400 0.591 0.000 2.393 43 K HA 0.309 4.630 4.320 0.001 0.000 0.193 43 K C 1.141 178.145 176.600 0.673 0.000 1.026 43 K CA 0.537 57.227 56.287 0.671 0.000 1.064 43 K CB -0.256 32.502 32.500 0.431 0.000 0.833 43 K HN 0.881 nan 8.250 nan 0.000 0.521 44 E N 0.721 121.171 120.200 0.417 0.000 2.373 44 E HA 0.181 4.532 4.350 0.001 0.000 0.267 44 E C -0.241 176.297 176.600 -0.104 0.000 1.032 44 E CA -0.170 56.337 56.400 0.178 0.000 0.889 44 E CB 0.603 30.358 29.700 0.093 0.000 0.984 44 E HN 0.171 nan 8.360 nan 0.000 0.425 45 S N 2.647 118.195 115.700 -0.254 0.000 2.558 45 S HA 0.114 4.585 4.470 0.001 0.000 0.293 45 S C -1.464 172.791 174.600 -0.575 0.000 1.292 45 S CA -0.449 57.361 58.200 -0.650 0.000 1.063 45 S CB 0.519 63.382 63.200 -0.562 0.000 0.831 45 S HN 0.468 nan 8.310 nan 0.000 0.499 46 P HA 0.064 nan 4.420 nan 0.000 0.226 46 P C -0.155 176.948 177.300 -0.328 0.000 1.153 46 P CA 0.795 63.685 63.100 -0.350 0.000 0.777 46 P CB 0.062 31.626 31.700 -0.226 0.000 0.794 47 N N -0.485 117.908 118.700 -0.513 0.000 2.664 47 N HA 0.020 4.761 4.740 0.001 0.000 0.268 47 N C 0.593 175.834 175.510 -0.448 0.000 1.222 47 N CA -0.082 52.737 53.050 -0.385 0.000 0.805 47 N CB 0.739 39.054 38.487 -0.287 0.000 1.399 47 N HN -0.292 nan 8.380 nan 0.000 0.547 48 E N 0.614 120.642 120.200 -0.288 0.000 2.209 48 E HA -0.085 4.266 4.350 0.001 0.000 0.196 48 E C 0.894 177.395 176.600 -0.164 0.000 0.993 48 E CA 1.075 57.348 56.400 -0.212 0.000 0.819 48 E CB 0.209 29.837 29.700 -0.119 0.000 0.745 48 E HN 0.505 nan 8.360 nan 0.000 0.477 49 S N 0.198 115.813 115.700 -0.140 0.000 2.428 49 S HA -0.057 4.414 4.470 0.001 0.000 0.230 49 S C 1.820 176.368 174.600 -0.087 0.000 1.014 49 S CA 0.772 58.922 58.200 -0.083 0.000 0.957 49 S CB 0.051 63.221 63.200 -0.049 0.000 0.784 49 S HN 0.168 nan 8.310 nan 0.000 0.499 50 M N 0.462 119.961 119.600 -0.169 0.000 2.276 50 M HA 0.335 4.816 4.480 0.001 0.000 0.262 50 M C 0.224 176.365 176.300 -0.264 0.000 1.098 50 M CA 0.891 56.076 55.300 -0.192 0.000 1.167 50 M CB -0.820 31.730 32.600 -0.083 0.000 1.337 50 M HN 0.382 nan 8.290 nan 0.000 0.446 51 F N -2.831 116.974 119.950 -0.241 0.000 2.654 51 F HA 0.640 5.169 4.527 0.003 0.000 0.308 51 F C -0.703 175.039 175.800 -0.096 0.000 1.108 51 F CA -1.347 56.542 58.000 -0.185 0.000 0.957 51 F CB 0.616 39.501 39.000 -0.193 0.000 1.309 51 F HN -0.338 nan 8.300 nan 0.000 0.446 52 T N 2.078 116.731 114.554 0.164 0.000 2.902 52 T HA 0.700 5.051 4.350 0.001 0.000 0.283 52 T C -0.954 173.903 174.700 0.263 0.000 1.009 52 T CA -0.564 61.608 62.100 0.120 0.000 1.051 52 T CB 1.755 70.675 68.868 0.085 0.000 0.999 52 T HN 0.572 nan 8.240 nan 0.000 0.474 53 V N 3.134 123.196 119.914 0.246 0.000 2.577 53 V HA 0.449 4.570 4.120 0.001 0.000 0.303 53 V C -0.277 175.990 176.094 0.288 0.000 1.042 53 V CA -0.858 61.662 62.300 0.366 0.000 0.872 53 V CB 1.928 34.080 31.823 0.549 0.000 0.998 53 V HN 0.847 nan 8.190 nan 0.000 0.423 54 E N 3.575 123.939 120.200 0.273 0.000 2.227 54 E HA 0.487 4.838 4.350 0.001 0.000 0.268 54 E C -0.942 175.710 176.600 0.087 0.000 0.907 54 E CA -0.716 55.779 56.400 0.157 0.000 0.786 54 E CB 2.602 32.366 29.700 0.107 0.000 1.191 54 E HN 0.696 nan 8.360 nan 0.000 0.411 55 N N 2.350 121.021 118.700 -0.050 0.000 2.235 55 N HA 0.301 5.042 4.740 0.001 0.000 0.293 55 N C -1.720 173.648 175.510 -0.236 0.000 1.083 55 N CA -0.461 52.414 53.050 -0.293 0.000 0.801 55 N CB 2.258 40.469 38.487 -0.459 0.000 1.559 55 N HN 0.393 nan 8.380 nan 0.000 0.472 56 K N 2.345 122.590 120.400 -0.258 0.000 2.498 56 K HA 0.223 4.544 4.320 0.001 0.000 0.254 56 K C -1.873 174.640 176.600 -0.145 0.000 0.933 56 K CA -0.660 55.484 56.287 -0.238 0.000 0.806 56 K CB 1.765 34.050 32.500 -0.358 0.000 1.301 56 K HN 0.506 nan 8.250 nan 0.000 0.432 57 Y N 3.468 123.606 120.300 -0.271 0.000 2.320 57 Y HA 0.458 5.008 4.550 0.001 0.000 0.334 57 Y C -1.589 174.132 175.900 -0.298 0.000 1.055 57 Y CA -0.624 57.392 58.100 -0.140 0.000 1.143 57 Y CB 0.657 39.074 38.460 -0.072 0.000 1.193 57 Y HN 0.424 nan 8.280 nan 0.000 0.477 58 F N 8.301 127.713 119.950 -0.897 0.000 2.375 58 F HA 0.437 4.966 4.527 0.003 0.000 0.361 58 F C -2.048 173.142 175.800 -1.017 0.000 1.117 58 F CA -2.562 54.992 58.000 -0.743 0.000 1.037 58 F CB 0.945 39.653 39.000 -0.487 0.000 1.192 58 F HN 0.434 nan 8.300 nan 0.000 0.452 59 P HA 0.099 nan 4.420 nan 0.000 0.271 59 P C -2.588 174.663 177.300 -0.081 0.000 1.233 59 P CA -1.301 61.648 63.100 -0.253 0.000 0.789 59 P CB -0.098 31.623 31.700 0.035 0.000 0.951 60 P HA 0.048 nan 4.420 nan 0.000 0.271 60 P C 0.391 177.705 177.300 0.023 0.000 1.216 60 P CA 0.142 63.260 63.100 0.029 0.000 0.776 60 P CB 0.572 32.308 31.700 0.061 0.000 0.881 61 D N 1.268 121.677 120.400 0.015 0.000 2.158 61 D HA -0.152 4.489 4.640 0.001 0.000 0.197 61 D C 1.892 178.203 176.300 0.018 0.000 0.995 61 D CA 1.901 55.909 54.000 0.014 0.000 0.846 61 D CB -0.408 40.396 40.800 0.007 0.000 0.941 61 D HN 0.481 nan 8.370 nan 0.000 0.456 62 S N 0.039 115.752 115.700 0.021 0.000 2.442 62 S HA -0.161 4.310 4.470 0.001 0.000 0.236 62 S C 1.600 176.217 174.600 0.027 0.000 1.007 62 S CA 2.314 60.528 58.200 0.023 0.000 0.965 62 S CB -0.560 62.655 63.200 0.025 0.000 0.773 62 S HN 0.421 nan 8.310 nan 0.000 0.504 63 K N -0.271 120.149 120.400 0.034 0.000 3.130 63 K HA -0.169 4.152 4.320 0.001 0.000 0.282 63 K C 0.129 176.754 176.600 0.042 0.000 1.145 63 K CA 1.585 57.895 56.287 0.039 0.000 0.831 63 K CB -2.780 29.738 32.500 0.029 0.000 1.226 63 K HN 0.689 nan 8.250 nan 0.000 0.478 64 L N 0.154 121.403 121.223 0.044 0.000 2.380 64 L HA 0.447 4.788 4.340 0.001 0.000 0.273 64 L C 1.285 178.185 176.870 0.050 0.000 1.138 64 L CA -0.960 53.905 54.840 0.041 0.000 0.832 64 L CB 1.177 43.258 42.059 0.037 0.000 1.124 64 L HN 0.376 nan 8.230 nan 0.000 0.454 65 L N 3.316 124.565 121.223 0.043 0.000 2.490 65 L HA 0.081 4.422 4.340 0.001 0.000 0.274 65 L C 1.347 178.248 176.870 0.051 0.000 1.201 65 L CA 0.849 55.717 54.840 0.047 0.000 0.869 65 L CB 0.201 42.282 42.059 0.037 0.000 1.123 65 L HN 0.996 nan 8.230 nan 0.000 0.484 66 G N 2.066 110.903 108.800 0.061 0.000 2.205 66 G HA2 -0.271 3.690 3.960 0.001 0.000 0.261 66 G HA3 -0.271 3.690 3.960 0.001 0.000 0.261 66 G C 0.367 175.313 174.900 0.076 0.000 0.980 66 G CA 0.038 45.176 45.100 0.064 0.000 0.632 66 G HN 0.968 nan 8.290 nan 0.000 0.533 67 A N 0.477 123.346 122.820 0.082 0.000 2.354 67 A HA 0.729 5.050 4.320 0.001 0.000 0.269 67 A C 1.062 178.724 177.584 0.130 0.000 1.109 67 A CA 0.798 52.887 52.037 0.088 0.000 0.800 67 A CB 0.610 19.654 19.000 0.074 0.000 1.045 67 A HN 1.734 nan 8.150 nan 0.000 0.489 68 G N 0.433 109.310 108.800 0.129 0.000 2.503 68 G HA2 0.493 4.454 3.960 0.001 0.000 0.257 68 G HA3 0.493 4.454 3.960 0.001 0.000 0.257 68 G C 0.417 175.440 174.900 0.206 0.000 1.214 68 G CA 0.235 45.447 45.100 0.186 0.000 0.839 68 G HN 1.118 nan 8.290 nan 0.000 0.559 69 G N -0.852 108.148 108.800 0.334 0.000 3.099 69 G HA2 0.652 4.613 3.960 0.001 0.000 0.151 69 G HA3 0.652 4.613 3.960 0.001 0.000 0.151 69 G C -0.739 174.272 174.900 0.184 0.000 1.265 69 G CA -0.312 44.891 45.100 0.171 0.000 0.981 69 G HN 0.763 nan 8.290 nan 0.000 0.601 70 T N 0.730 115.323 114.554 0.066 0.000 2.971 70 T HA 0.450 4.801 4.350 0.001 0.000 0.304 70 T C -1.072 173.810 174.700 0.303 0.000 1.038 70 T CA -0.443 61.765 62.100 0.180 0.000 1.007 70 T CB 2.245 71.190 68.868 0.129 0.000 1.055 70 T HN 0.408 nan 8.240 nan 0.000 0.451 71 E N 1.899 122.310 120.200 0.351 0.000 2.249 71 E HA 0.263 4.614 4.350 0.001 0.000 0.280 71 E C -0.411 176.331 176.600 0.236 0.000 1.016 71 E CA -0.611 55.964 56.400 0.292 0.000 0.830 71 E CB 0.942 30.787 29.700 0.242 0.000 1.081 71 E HN 0.577 nan 8.360 nan 0.000 0.395 72 H N 2.608 121.649 119.070 -0.050 0.000 2.466 72 H HA 0.281 4.838 4.556 0.001 0.000 0.338 72 H C -0.912 174.276 175.328 -0.234 0.000 1.091 72 H CA -0.688 55.332 56.048 -0.047 0.000 1.207 72 H CB 0.923 30.709 29.762 0.039 0.000 1.466 72 H HN 0.333 nan 8.280 nan 0.000 0.493 73 F N 1.636 121.647 119.950 0.101 0.000 2.444 73 F HA 0.227 4.754 4.527 0.000 0.000 0.342 73 F C 0.490 176.448 175.800 0.264 0.000 1.121 73 F CA -0.527 57.551 58.000 0.129 0.000 0.997 73 F CB 1.135 40.168 39.000 0.054 0.000 1.130 73 F HN 0.474 nan 8.300 nan 0.000 0.454 74 H N 2.929 122.144 119.070 0.242 0.000 2.597 74 H HA 0.489 5.046 4.556 0.002 0.000 0.303 74 H C -0.907 174.539 175.328 0.197 0.000 1.057 74 H CA -0.818 55.333 56.048 0.172 0.000 1.261 74 H CB 1.463 31.303 29.762 0.130 0.000 1.397 74 H HN 0.283 nan 8.280 nan 0.000 0.461 75 V N 4.401 124.459 119.914 0.239 0.000 2.370 75 V HA 0.157 4.278 4.120 0.001 0.000 0.283 75 V C 0.275 176.432 176.094 0.105 0.000 1.023 75 V CA -0.490 61.920 62.300 0.184 0.000 0.857 75 V CB 1.583 33.433 31.823 0.045 0.000 0.985 75 V HN 0.780 nan 8.190 nan 0.000 0.443 76 T N 4.516 119.155 114.554 0.142 0.000 2.791 76 T HA 0.415 4.766 4.350 0.001 0.000 0.288 76 T C -0.113 174.645 174.700 0.096 0.000 0.999 76 T CA -0.327 61.826 62.100 0.088 0.000 0.952 76 T CB 1.378 70.296 68.868 0.083 0.000 0.938 76 T HN 0.331 nan 8.240 nan 0.000 0.444 77 V N 4.851 124.793 119.914 0.047 0.000 2.572 77 V HA 0.193 4.314 4.120 0.001 0.000 0.291 77 V C 1.086 177.186 176.094 0.011 0.000 1.039 77 V CA -0.018 62.289 62.300 0.012 0.000 1.055 77 V CB 0.999 32.825 31.823 0.006 0.000 0.969 77 V HN 0.760 nan 8.190 nan 0.000 0.482 78 K N 2.697 123.083 120.400 -0.023 0.000 2.391 78 K HA 0.462 4.782 4.320 0.001 0.000 0.197 78 K C 0.243 176.854 176.600 0.018 0.000 1.087 78 K CA 0.445 56.731 56.287 -0.002 0.000 1.012 78 K CB 1.378 33.867 32.500 -0.017 0.000 0.925 78 K HN 0.707 nan 8.250 nan 0.000 0.547 79 A N 0.689 123.530 122.820 0.036 0.000 2.475 79 A HA 0.746 5.066 4.320 0.001 0.000 0.301 79 A C -0.867 176.887 177.584 0.284 0.000 1.059 79 A CA -0.597 51.521 52.037 0.135 0.000 0.710 79 A CB 1.329 20.420 19.000 0.152 0.000 1.288 79 A HN 0.091 nan 8.150 nan 0.000 0.408 80 A N 0.251 123.185 122.820 0.190 0.000 2.466 80 A HA 0.674 4.994 4.320 0.001 0.000 0.238 80 A C 0.950 178.619 177.584 0.142 0.000 1.074 80 A CA 0.957 53.091 52.037 0.163 0.000 0.774 80 A CB -0.187 18.861 19.000 0.080 0.000 1.015 80 A HN 2.868 nan 8.150 nan 0.000 0.498 81 G N -0.581 108.228 108.800 0.015 0.000 2.353 81 G HA2 0.366 4.327 3.960 0.001 0.000 0.424 81 G HA3 0.366 4.327 3.960 0.001 0.000 0.424 81 G C -0.613 174.085 174.900 -0.336 0.000 1.320 81 G CA -0.312 44.672 45.100 -0.194 0.000 0.995 81 G HN 1.142 nan 8.290 nan 0.000 0.580 82 T N 2.085 116.448 114.554 -0.319 0.000 2.753 82 T HA 0.591 4.942 4.350 0.001 0.000 0.297 82 T C -0.395 174.178 174.700 -0.212 0.000 0.981 82 T CA -0.314 61.683 62.100 -0.172 0.000 0.956 82 T CB 0.379 69.210 68.868 -0.063 0.000 0.936 82 T HN 0.498 nan 8.240 nan 0.000 0.463 83 H N 1.662 120.819 119.070 0.146 0.000 2.476 83 H HA 0.548 5.105 4.556 0.002 0.000 0.328 83 H C -0.098 175.276 175.328 0.077 0.000 1.073 83 H CA -0.700 55.447 56.048 0.165 0.000 1.229 83 H CB 1.411 31.288 29.762 0.191 0.000 1.432 83 H HN 0.698 nan 8.280 nan 0.000 0.477 84 A N 3.658 126.602 122.820 0.206 0.000 2.320 84 A HA 0.377 4.698 4.320 0.001 0.000 0.287 84 A C 0.076 177.639 177.584 -0.036 0.000 1.181 84 A CA -0.569 51.428 52.037 -0.066 0.000 0.831 84 A CB 0.293 19.294 19.000 0.001 0.000 1.102 84 A HN 0.462 nan 8.150 nan 0.000 0.513 85 V N 4.177 123.962 119.914 -0.215 0.000 2.311 85 V HA 0.235 4.356 4.120 0.001 0.000 0.275 85 V C -0.268 175.801 176.094 -0.043 0.000 1.022 85 V CA -0.522 61.736 62.300 -0.071 0.000 0.830 85 V CB 0.720 32.413 31.823 -0.217 0.000 1.012 85 V HN 0.850 nan 8.190 nan 0.000 0.452 86 N N 5.007 123.799 118.700 0.153 0.000 2.518 86 N HA 0.651 5.392 4.740 0.001 0.000 0.254 86 N C -1.046 174.494 175.510 0.051 0.000 0.979 86 N CA -0.183 52.910 53.050 0.072 0.000 0.930 86 N CB 1.117 39.693 38.487 0.148 0.000 1.152 86 N HN 0.571 nan 8.380 nan 0.000 0.505 87 L N 1.129 122.355 121.223 0.005 0.000 2.319 87 L HA 0.682 5.023 4.340 0.001 0.000 0.267 87 L C -0.101 176.979 176.870 0.350 0.000 1.011 87 L CA -0.717 54.141 54.840 0.030 0.000 0.818 87 L CB 2.298 44.267 42.059 -0.150 0.000 1.316 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 T N -0.411 114.364 114.554 0.368 0.000 2.916 88 T HA 0.260 4.611 4.350 0.001 0.000 0.298 88 T C -1.301 173.426 174.700 0.045 0.000 1.031 88 T CA -0.450 61.801 62.100 0.252 0.000 0.993 88 T CB 1.238 70.196 68.868 0.150 0.000 1.045 88 T HN 0.332 nan 8.240 nan 0.000 0.454 89 Y N 5.838 125.804 120.300 -0.557 0.000 2.504 89 Y HA 0.558 5.109 4.550 0.002 0.000 0.351 89 Y C 0.087 175.909 175.900 -0.130 0.000 0.988 89 Y CA -0.650 56.931 58.100 -0.864 0.000 1.239 89 Y CB 0.083 37.766 38.460 -1.295 0.000 1.128 89 Y HN 0.619 nan 8.280 nan 0.000 0.525 90 M N 3.731 123.192 119.600 -0.231 0.000 2.578 90 M HA 0.570 5.051 4.480 0.001 0.000 0.276 90 M C -1.625 174.247 176.300 -0.713 0.000 1.245 90 M CA -1.171 53.932 55.300 -0.330 0.000 0.871 90 M CB 2.147 34.618 32.600 -0.216 0.000 1.722 90 M HN 0.328 nan 8.290 nan 0.000 0.473 91 R N 1.603 121.311 120.500 -1.320 0.000 2.347 91 R HA 0.296 4.637 4.340 0.001 0.000 0.304 91 R C -1.739 173.823 176.300 -1.229 0.000 1.072 91 R CA -1.379 53.772 56.100 -1.581 0.000 0.980 91 R CB 0.562 29.560 30.300 -2.169 0.000 0.986 91 R HN 0.443 nan 8.270 nan 0.000 0.448 92 P HA -0.147 nan 4.420 nan 0.000 0.223 92 P C 0.435 177.494 177.300 -0.402 0.000 1.151 92 P CA 1.032 63.712 63.100 -0.701 0.000 0.787 92 P CB 0.019 31.323 31.700 -0.661 0.000 0.788 93 W N -0.732 120.427 121.300 -0.235 0.000 2.800 93 W HA 0.191 4.851 4.660 -0.001 0.000 0.249 93 W C 1.059 177.483 176.519 -0.159 0.000 1.294 93 W CA 0.848 58.090 57.345 -0.172 0.000 1.402 93 W CB -1.722 27.652 29.460 -0.144 0.000 1.126 93 W HN -0.251 nan 8.180 nan 0.000 0.652 94 T N -0.241 114.018 114.554 -0.491 0.000 3.056 94 T HA 0.414 4.765 4.350 0.001 0.000 0.241 94 T C 1.214 175.766 174.700 -0.247 0.000 1.006 94 T CA 1.069 62.974 62.100 -0.326 0.000 1.115 94 T CB -0.469 68.109 68.868 -0.483 0.000 0.939 94 T HN 0.454 nan 8.240 nan 0.000 0.462 95 G N 2.654 111.261 108.800 -0.322 0.000 2.760 95 G HA2 -0.102 3.859 3.960 0.001 0.000 0.246 95 G HA3 -0.102 3.859 3.960 0.001 0.000 0.246 95 G C -2.907 171.895 174.900 -0.164 0.000 1.359 95 G CA -0.710 44.266 45.100 -0.207 0.000 0.861 95 G HN 0.334 nan 8.290 nan 0.000 0.541 96 P HA 0.539 nan 4.420 nan 0.000 0.276 96 P C 0.015 177.301 177.300 -0.024 0.000 1.244 96 P CA 0.510 63.587 63.100 -0.039 0.000 0.801 96 P CB 1.696 33.400 31.700 0.007 0.000 1.006 97 S N -0.566 115.122 115.700 -0.020 0.000 2.819 97 S HA 0.285 4.756 4.470 0.001 0.000 0.299 97 S C 1.242 175.830 174.600 -0.021 0.000 1.192 97 S CA -0.540 57.657 58.200 -0.006 0.000 0.847 97 S CB 0.366 63.539 63.200 -0.046 0.000 1.224 97 S HN 0.671 nan 8.310 nan 0.000 0.537 98 H N 0.574 119.661 119.070 0.029 0.000 2.495 98 H HA 0.062 4.619 4.556 0.002 0.000 0.287 98 H C 0.022 175.372 175.328 0.035 0.000 1.033 98 H CA 1.558 57.625 56.048 0.031 0.000 1.307 98 H CB -0.612 29.166 29.762 0.025 0.000 1.401 98 H HN 0.716 nan 8.280 nan 0.000 0.555 99 D N 0.686 120.789 120.400 -0.495 0.000 2.368 99 D HA 0.087 4.728 4.640 0.001 0.000 0.218 99 D C 0.078 176.317 176.300 -0.103 0.000 1.112 99 D CA -0.376 53.475 54.000 -0.248 0.000 0.834 99 D CB -0.058 40.565 40.800 -0.296 0.000 0.953 99 D HN 0.025 nan 8.370 nan 0.000 0.505 100 S N 0.840 116.504 115.700 -0.059 0.000 2.549 100 S HA 0.010 4.480 4.470 0.001 0.000 0.283 100 S C 0.304 174.926 174.600 0.037 0.000 1.320 100 S CA -0.464 57.743 58.200 0.011 0.000 1.058 100 S CB 1.045 64.261 63.200 0.027 0.000 0.882 100 S HN 0.314 nan 8.310 nan 0.000 0.498 101 E N 2.339 122.563 120.200 0.040 0.000 2.360 101 E HA 0.159 4.510 4.350 0.001 0.000 0.269 101 E C -0.157 176.547 176.600 0.175 0.000 1.022 101 E CA -0.077 56.372 56.400 0.082 0.000 0.887 101 E CB 0.489 30.203 29.700 0.023 0.000 0.990 101 E HN 0.444 nan 8.360 nan 0.000 0.426 102 R N 3.044 123.708 120.500 0.272 0.000 2.854 102 R HA 0.543 4.883 4.340 0.001 0.000 0.271 102 R C -1.346 175.211 176.300 0.429 0.000 0.994 102 R CA -0.860 55.450 56.100 0.351 0.000 0.945 102 R CB 1.564 31.974 30.300 0.183 0.000 1.194 102 R HN 0.488 nan 8.270 nan 0.000 0.476 103 F N 1.997 122.063 119.950 0.192 0.000 2.581 103 F HA 0.624 5.152 4.527 0.001 0.000 0.311 103 F C -1.568 174.163 175.800 -0.115 0.000 1.113 103 F CA -0.797 57.178 58.000 -0.042 0.000 0.935 103 F CB 1.400 40.193 39.000 -0.345 0.000 1.232 103 F HN 0.437 nan 8.300 nan 0.000 0.445 104 I N 6.860 126.860 120.570 -0.950 0.000 2.619 104 I HA 0.721 4.892 4.170 0.001 0.000 0.292 104 I C -2.058 173.421 176.117 -1.062 0.000 1.100 104 I CA -0.827 60.007 61.300 -0.778 0.000 1.043 104 I CB 1.957 39.654 38.000 -0.506 0.000 1.239 104 I HN 0.554 nan 8.210 nan 0.000 0.420 105 V N 7.433 126.888 119.914 -0.765 0.000 2.789 105 V HA 0.551 4.672 4.120 0.001 0.000 0.311 105 V C -1.619 174.180 176.094 -0.491 0.000 1.073 105 V CA -0.318 61.678 62.300 -0.508 0.000 0.921 105 V CB 2.178 33.859 31.823 -0.238 0.000 1.009 105 V HN 0.626 nan 8.190 nan 0.000 0.426 106 Y N 5.698 125.931 120.300 -0.111 0.000 2.330 106 Y HA 0.624 5.175 4.550 0.002 0.000 0.336 106 Y C 0.133 176.002 175.900 -0.051 0.000 1.036 106 Y CA -0.650 57.410 58.100 -0.067 0.000 1.125 106 Y CB 1.596 40.023 38.460 -0.055 0.000 1.194 106 Y HN 0.401 nan 8.280 nan 0.000 0.469 107 L N 4.516 125.801 121.223 0.103 0.000 2.295 107 L HA 0.414 4.755 4.340 0.001 0.000 0.281 107 L C -0.249 176.698 176.870 0.129 0.000 1.018 107 L CA -0.698 54.189 54.840 0.078 0.000 0.841 107 L CB 1.186 43.258 42.059 0.022 0.000 1.218 107 L HN 0.517 nan 8.230 nan 0.000 0.424 108 K N 3.506 123.957 120.400 0.085 0.000 2.263 108 K HA 0.618 4.939 4.320 0.001 0.000 0.282 108 K C -0.530 176.109 176.600 0.064 0.000 1.089 108 K CA -0.223 56.096 56.287 0.053 0.000 0.907 108 K CB 0.892 33.406 32.500 0.024 0.000 1.148 108 K HN 0.671 nan 8.250 nan 0.000 0.470 109 A N 4.521 127.397 122.820 0.092 0.000 2.337 109 A HA 0.581 4.902 4.320 0.001 0.000 0.329 109 A C -1.046 176.589 177.584 0.085 0.000 1.146 109 A CA -0.772 51.337 52.037 0.119 0.000 0.800 109 A CB 0.970 20.110 19.000 0.233 0.000 1.220 109 A HN 0.907 nan 8.150 nan 0.000 0.472 110 N N 0.000 118.740 118.700 0.066 0.000 1.763 110 N HA 0.000 4.741 4.740 0.001 0.000 0.220 110 N CA 0.000 53.079 53.050 0.048 0.000 0.885 110 N CB 0.000 38.505 38.487 0.030 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667