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 3dhm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKP 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 0.000 176.297 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.309 55.300 0.014 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 1 I N 1.643 122.244 120.570 0.052 0.000 2.686 1 I HA 0.750 4.921 4.170 0.001 0.000 0.295 1 I C -1.692 174.562 176.117 0.228 0.000 1.114 1 I CA -0.176 61.152 61.300 0.047 0.000 1.038 1 I CB 2.117 40.046 38.000 -0.119 0.000 1.238 1 I HN 0.975 nan 8.210 nan 0.000 0.420 2 Q N 6.986 126.887 119.800 0.168 0.000 2.372 2 Q HA 0.689 5.030 4.340 0.001 0.000 0.273 2 Q C -1.648 174.467 176.000 0.191 0.000 1.078 2 Q CA -1.091 54.844 55.803 0.221 0.000 0.806 2 Q CB 2.621 31.449 28.738 0.150 0.000 1.332 2 Q HN 0.598 nan 8.270 nan 0.000 0.435 3 R N 1.134 121.782 120.500 0.246 0.000 2.564 3 R HA 0.410 4.750 4.340 0.001 0.000 0.284 3 R C -1.051 175.334 176.300 0.142 0.000 1.031 3 R CA -0.742 55.464 56.100 0.176 0.000 0.904 3 R CB 2.535 32.938 30.300 0.172 0.000 1.199 3 R HN 0.671 nan 8.270 nan 0.000 0.443 4 T N 4.966 119.569 114.554 0.082 0.000 2.901 4 T HA 0.155 4.506 4.350 0.001 0.000 0.301 4 T C -1.945 172.727 174.700 -0.046 0.000 1.012 4 T CA -0.901 61.202 62.100 0.005 0.000 1.135 4 T CB 0.515 69.399 68.868 0.027 0.000 0.936 4 T HN 0.319 nan 8.240 nan 0.000 0.539 5 P HA 0.194 nan 4.420 nan 0.000 0.271 5 P C -0.459 176.805 177.300 -0.061 0.000 1.218 5 P CA -0.571 62.465 63.100 -0.105 0.000 0.780 5 P CB 0.739 32.252 31.700 -0.313 0.000 0.901 6 K N 2.676 123.062 120.400 -0.024 0.000 2.174 6 K HA 0.448 4.769 4.320 0.001 0.000 0.275 6 K C -0.829 175.761 176.600 -0.017 0.000 1.015 6 K CA -0.546 55.740 56.287 -0.001 0.000 0.933 6 K CB 0.250 32.770 32.500 0.032 0.000 1.025 6 K HN 0.386 nan 8.250 nan 0.000 0.463 7 I N 3.741 124.324 120.570 0.020 0.000 2.447 7 I HA 0.209 4.380 4.170 0.001 0.000 0.287 7 I C -0.861 175.329 176.117 0.122 0.000 1.023 7 I CA -0.680 60.646 61.300 0.043 0.000 1.083 7 I CB 2.066 40.076 38.000 0.016 0.000 1.245 7 I HN 0.613 nan 8.210 nan 0.000 0.434 8 Q N 5.310 125.233 119.800 0.205 0.000 2.337 8 Q HA 0.685 5.026 4.340 0.001 0.000 0.270 8 Q C -1.398 174.802 176.000 0.333 0.000 1.043 8 Q CA -0.835 55.151 55.803 0.306 0.000 0.794 8 Q CB 3.543 32.523 28.738 0.403 0.000 1.281 8 Q HN 0.393 nan 8.270 nan 0.000 0.446 9 V N 3.324 123.427 119.914 0.314 0.000 2.487 9 V HA 0.653 4.774 4.120 0.001 0.000 0.298 9 V C -1.088 175.229 176.094 0.372 0.000 1.028 9 V CA -0.765 61.653 62.300 0.197 0.000 0.860 9 V CB 0.349 32.292 31.823 0.201 0.000 0.991 9 V HN 0.771 nan 8.190 nan 0.000 0.427 10 Y N 1.695 122.089 120.300 0.157 0.000 2.689 10 Y HA 0.825 5.378 4.550 0.004 0.000 0.333 10 Y C -0.387 175.509 175.900 -0.007 0.000 1.208 10 Y CA -1.129 57.099 58.100 0.213 0.000 1.055 10 Y CB 1.373 39.924 38.460 0.152 0.000 1.304 10 Y HN 0.549 nan 8.280 nan 0.000 0.455 11 S N 1.830 117.720 115.700 0.316 0.000 2.532 11 S HA 0.895 5.366 4.470 0.001 0.000 0.301 11 S C -1.084 173.612 174.600 0.160 0.000 1.083 11 S CA -0.936 57.317 58.200 0.089 0.000 1.025 11 S CB 2.070 65.369 63.200 0.164 0.000 1.056 11 S HN 0.724 nan 8.310 nan 0.000 0.494 12 R N 1.171 121.688 120.500 0.029 0.000 2.604 12 R HA 0.362 4.703 4.340 0.001 0.000 0.281 12 R C -1.695 174.565 176.300 -0.067 0.000 1.020 12 R CA -0.494 55.612 56.100 0.009 0.000 0.899 12 R CB 1.370 31.684 30.300 0.023 0.000 1.205 12 R HN 0.874 nan 8.270 nan 0.000 0.450 13 H N 2.122 121.285 119.070 0.155 0.000 2.519 13 H HA 0.323 4.880 4.556 0.003 0.000 0.316 13 H C -1.865 173.513 175.328 0.084 0.000 1.065 13 H CA -1.606 54.540 56.048 0.162 0.000 1.264 13 H CB 0.877 30.710 29.762 0.119 0.000 1.413 13 H HN 0.206 nan 8.280 nan 0.000 0.465 14 P HA 0.037 nan 4.420 nan 0.000 0.271 14 P C 0.411 177.758 177.300 0.077 0.000 1.220 14 P CA -0.237 62.892 63.100 0.050 0.000 0.768 14 P CB 1.280 32.983 31.700 0.005 0.000 0.848 15 A N 3.906 126.747 122.820 0.036 0.000 2.024 15 A HA -0.210 4.111 4.320 0.001 0.000 0.220 15 A C 1.613 179.215 177.584 0.029 0.000 1.164 15 A CA 1.588 53.644 52.037 0.031 0.000 0.643 15 A CB -0.755 18.251 19.000 0.009 0.000 0.806 15 A HN 0.585 nan 8.150 nan 0.000 0.451 16 E N -0.508 119.707 120.200 0.026 0.000 2.427 16 E HA 0.027 4.378 4.350 0.001 0.000 0.196 16 E C 0.393 177.018 176.600 0.043 0.000 1.028 16 E CA 0.702 57.117 56.400 0.025 0.000 0.864 16 E CB -0.040 29.670 29.700 0.016 0.000 0.813 16 E HN 0.499 nan 8.360 nan 0.000 0.514 17 N N -0.238 118.503 118.700 0.068 0.000 2.751 17 N HA 0.162 4.903 4.740 0.001 0.000 0.234 17 N C 0.281 175.862 175.510 0.118 0.000 1.403 17 N CA 0.030 53.133 53.050 0.088 0.000 0.747 17 N CB 0.672 39.225 38.487 0.110 0.000 1.326 17 N HN 0.033 nan 8.380 nan 0.000 0.532 18 G N 0.642 109.490 108.800 0.080 0.000 2.534 18 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 18 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 18 G C 1.127 176.064 174.900 0.061 0.000 1.128 18 G CA 0.459 45.602 45.100 0.072 0.000 0.784 18 G HN 0.419 nan 8.290 nan 0.000 0.542 19 K N 0.741 121.181 120.400 0.066 0.000 2.365 19 K HA 0.041 4.362 4.320 0.001 0.000 0.199 19 K C 1.421 178.096 176.600 0.126 0.000 1.045 19 K CA 0.490 56.814 56.287 0.062 0.000 0.962 19 K CB 0.130 32.651 32.500 0.034 0.000 0.759 19 K HN 0.382 nan 8.250 nan 0.000 0.469 20 S N 0.467 116.274 115.700 0.179 0.000 2.610 20 S HA 0.215 4.685 4.470 0.001 0.000 0.273 20 S C -0.498 174.266 174.600 0.273 0.000 1.274 20 S CA -0.813 57.486 58.200 0.165 0.000 1.023 20 S CB 1.276 64.585 63.200 0.182 0.000 0.962 20 S HN 0.226 nan 8.310 nan 0.000 0.523 21 N N 0.922 119.662 118.700 0.067 0.000 2.260 21 N HA 0.552 5.293 4.740 0.001 0.000 0.293 21 N C -2.053 173.462 175.510 0.009 0.000 1.058 21 N CA -0.684 52.387 53.050 0.035 0.000 0.824 21 N CB 1.178 39.614 38.487 -0.085 0.000 1.551 21 N HN 0.607 nan 8.380 nan 0.000 0.475 22 F N 2.160 122.134 119.950 0.039 0.000 2.520 22 F HA 0.436 4.964 4.527 0.001 0.000 0.322 22 F C -0.392 175.162 175.800 -0.409 0.000 1.103 22 F CA -0.933 57.031 58.000 -0.061 0.000 0.926 22 F CB 1.588 40.595 39.000 0.010 0.000 1.154 22 F HN 0.246 nan 8.300 nan 0.000 0.453 23 L N 4.002 124.762 121.223 -0.772 0.000 2.264 23 L HA 0.491 4.832 4.340 0.001 0.000 0.289 23 L C -1.092 175.432 176.870 -0.576 0.000 1.044 23 L CA -0.340 53.786 54.840 -1.189 0.000 0.807 23 L CB 0.450 41.370 42.059 -1.898 0.000 1.192 23 L HN 0.523 nan 8.230 nan 0.000 0.425 24 N N 3.495 121.828 118.700 -0.611 0.000 2.321 24 N HA 0.540 5.281 4.740 0.001 0.000 0.299 24 N C -1.490 173.725 175.510 -0.491 0.000 1.048 24 N CA -0.392 52.322 53.050 -0.559 0.000 0.836 24 N CB 1.784 39.641 38.487 -1.050 0.000 1.269 24 N HN 0.633 nan 8.380 nan 0.000 0.486 25 c N 3.199 121.709 118.600 -0.149 0.000 2.322 25 c HA 0.486 5.057 4.570 0.001 0.000 0.324 25 c C -1.352 172.850 174.090 0.187 0.000 1.249 25 c CA -0.688 55.652 56.329 0.017 0.000 1.453 25 c CB -1.055 41.523 42.510 0.114 0.000 2.145 25 c HN 0.751 nan 8.230 nan 0.000 0.466 26 Y N 5.835 126.198 120.300 0.104 0.000 2.369 26 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 26 Y C -0.652 175.364 175.900 0.193 0.000 0.961 26 Y CA -0.695 57.530 58.100 0.208 0.000 1.186 26 Y CB 1.222 39.877 38.460 0.325 0.000 1.139 26 Y HN 0.509 nan 8.280 nan 0.000 0.494 27 V N 6.507 126.371 119.914 -0.084 0.000 2.334 27 V HA 0.487 4.608 4.120 0.001 0.000 0.281 27 V C -0.553 175.470 176.094 -0.118 0.000 1.016 27 V CA -0.490 61.733 62.300 -0.130 0.000 0.832 27 V CB 0.885 32.622 31.823 -0.143 0.000 0.999 27 V HN 0.825 nan 8.190 nan 0.000 0.439 28 S N 2.426 118.023 115.700 -0.170 0.000 2.526 28 S HA 0.786 5.257 4.470 0.001 0.000 0.293 28 S C 0.616 175.130 174.600 -0.144 0.000 1.092 28 S CA -0.049 58.024 58.200 -0.211 0.000 0.980 28 S CB 1.834 64.871 63.200 -0.273 0.000 1.048 28 S HN 2.067 nan 8.310 nan 0.000 0.483 29 G N 1.267 109.709 108.800 -0.597 0.000 2.176 29 G HA2 -0.200 3.761 3.960 0.001 0.000 0.252 29 G HA3 -0.200 3.761 3.960 0.001 0.000 0.252 29 G C -0.280 174.523 174.900 -0.162 0.000 1.024 29 G CA 0.405 45.264 45.100 -0.401 0.000 0.755 29 G HN 1.494 nan 8.290 nan 0.000 0.507 30 F N -0.537 119.287 119.950 -0.211 0.000 2.403 30 F HA 0.903 5.434 4.527 0.008 0.000 0.326 30 F C 0.113 176.007 175.800 0.157 0.000 1.081 30 F CA -1.656 56.285 58.000 -0.100 0.000 1.041 30 F CB 1.369 40.175 39.000 -0.322 0.000 1.234 30 F HN 0.223 nan 8.300 nan 0.000 0.503 31 H N 1.398 120.626 119.070 0.264 0.000 3.123 31 H HA 0.298 4.855 4.556 0.002 0.000 0.346 31 H C -3.070 172.466 175.328 0.347 0.000 1.138 31 H CA -1.677 54.529 56.048 0.264 0.000 1.273 31 H CB 2.995 32.899 29.762 0.237 0.000 1.926 31 H HN 0.488 nan 8.280 nan 0.000 0.524 32 P HA 0.002 nan 4.420 nan 0.000 0.274 32 P C 0.667 177.838 177.300 -0.215 0.000 1.260 32 P CA -0.112 62.600 63.100 -0.645 0.000 0.793 32 P CB 0.848 32.274 31.700 -0.457 0.000 1.048 33 S N -1.886 113.497 115.700 -0.528 0.000 2.481 33 S HA -0.066 4.405 4.470 0.001 0.000 0.231 33 S C 0.220 174.772 174.600 -0.081 0.000 0.996 33 S CA 0.222 58.094 58.200 -0.547 0.000 0.942 33 S CB -1.129 61.247 63.200 -1.373 0.000 0.768 33 S HN 0.366 nan 8.310 nan 0.000 0.520 34 D N 1.442 121.769 120.400 -0.122 0.000 2.487 34 D HA 0.525 5.166 4.640 0.001 0.000 0.243 34 D C -0.410 175.872 176.300 -0.030 0.000 1.154 34 D CA 0.677 54.622 54.000 -0.092 0.000 0.876 34 D CB 0.423 41.136 40.800 -0.145 0.000 1.161 34 D HN 0.405 nan 8.370 nan 0.000 0.478 35 I N 0.637 121.174 120.570 -0.054 0.000 2.947 35 I HA 0.214 4.385 4.170 0.001 0.000 0.301 35 I C -1.722 174.318 176.117 -0.127 0.000 1.453 35 I CA -0.663 60.579 61.300 -0.097 0.000 0.984 35 I CB 1.983 39.830 38.000 -0.255 0.000 1.333 35 I HN 0.266 nan 8.210 nan 0.000 0.475 36 E N 5.209 125.320 120.200 -0.148 0.000 2.246 36 E HA 0.687 5.038 4.350 0.001 0.000 0.266 36 E C -2.095 174.383 176.600 -0.203 0.000 0.880 36 E CA -0.567 55.740 56.400 -0.154 0.000 0.762 36 E CB 2.200 31.836 29.700 -0.106 0.000 1.180 36 E HN 0.364 nan 8.360 nan 0.000 0.416 37 V N 4.340 124.082 119.914 -0.287 0.000 2.686 37 V HA 0.433 4.554 4.120 0.001 0.000 0.306 37 V C -0.883 174.968 176.094 -0.406 0.000 1.065 37 V CA -0.884 61.197 62.300 -0.366 0.000 0.894 37 V CB 2.058 33.574 31.823 -0.513 0.000 1.004 37 V HN 0.730 nan 8.190 nan 0.000 0.424 38 D N 3.315 123.622 120.400 -0.155 0.000 2.671 38 D HA 0.576 5.217 4.640 0.001 0.000 0.232 38 D C -0.818 175.579 176.300 0.162 0.000 1.114 38 D CA -0.382 53.649 54.000 0.052 0.000 0.858 38 D CB 2.980 43.803 40.800 0.037 0.000 1.544 38 D HN 0.303 nan 8.370 nan 0.000 0.471 39 L N 1.589 122.974 121.223 0.270 0.000 2.312 39 L HA 0.465 4.805 4.340 0.001 0.000 0.281 39 L C -0.218 176.719 176.870 0.112 0.000 1.070 39 L CA -0.580 54.350 54.840 0.149 0.000 0.805 39 L CB 0.807 42.905 42.059 0.064 0.000 1.174 39 L HN 0.118 nan 8.230 nan 0.000 0.434 40 L N 3.495 124.786 121.223 0.113 0.000 2.346 40 L HA 0.552 4.893 4.340 0.001 0.000 0.276 40 L C -0.399 176.527 176.870 0.093 0.000 1.006 40 L CA -0.673 54.219 54.840 0.087 0.000 0.817 40 L CB 2.020 44.116 42.059 0.062 0.000 1.272 40 L HN 0.505 nan 8.230 nan 0.000 0.421 41 K N 2.620 123.027 120.400 0.011 0.000 2.394 41 K HA 0.326 4.647 4.320 0.001 0.000 0.260 41 K C -0.314 176.192 176.600 -0.156 0.000 0.967 41 K CA -0.471 55.704 56.287 -0.186 0.000 0.855 41 K CB 0.669 33.110 32.500 -0.099 0.000 1.101 41 K HN 0.673 nan 8.250 nan 0.000 0.433 42 N N 3.387 121.969 118.700 -0.197 0.000 2.714 42 N HA -0.268 4.472 4.740 0.001 0.000 0.252 42 N C 0.487 175.968 175.510 -0.048 0.000 1.014 42 N CA 0.699 53.688 53.050 -0.103 0.000 0.735 42 N CB -0.845 37.586 38.487 -0.094 0.000 0.924 42 N HN 1.071 nan 8.380 nan 0.000 0.540 43 G N -1.489 107.294 108.800 -0.028 0.000 2.205 43 G HA2 -0.334 3.627 3.960 0.001 0.000 0.261 43 G HA3 -0.334 3.627 3.960 0.001 0.000 0.261 43 G C -0.214 174.686 174.900 -0.001 0.000 0.980 43 G CA 0.512 45.608 45.100 -0.006 0.000 0.632 43 G HN 0.472 nan 8.290 nan 0.000 0.533 44 E N 0.426 120.622 120.200 -0.006 0.000 2.191 44 E HA 0.367 4.718 4.350 0.001 0.000 0.278 44 E C 0.453 177.064 176.600 0.018 0.000 0.972 44 E CA -0.895 55.507 56.400 0.003 0.000 0.804 44 E CB 1.544 31.242 29.700 -0.002 0.000 1.110 44 E HN 0.408 nan 8.360 nan 0.000 0.394 45 R N 3.045 123.558 120.500 0.022 0.000 2.522 45 R HA 0.080 4.421 4.340 0.001 0.000 0.284 45 R C -0.084 176.239 176.300 0.039 0.000 1.032 45 R CA -0.017 56.105 56.100 0.036 0.000 1.049 45 R CB 0.181 30.498 30.300 0.030 0.000 0.956 45 R HN 0.471 nan 8.270 nan 0.000 0.422 46 I N 5.080 125.683 120.570 0.054 0.000 2.379 46 I HA -0.010 4.161 4.170 0.001 0.000 0.290 46 I C 1.300 177.436 176.117 0.032 0.000 1.063 46 I CA 0.076 61.401 61.300 0.042 0.000 1.351 46 I CB 1.405 39.429 38.000 0.041 0.000 1.410 46 I HN 0.733 nan 8.210 nan 0.000 0.505 47 E N 4.742 124.952 120.200 0.016 0.000 2.122 47 E HA -0.079 4.272 4.350 0.001 0.000 0.190 47 E C 0.826 177.421 176.600 -0.008 0.000 0.977 47 E CA 0.672 57.079 56.400 0.012 0.000 0.820 47 E CB 0.296 30.000 29.700 0.006 0.000 0.770 47 E HN 0.430 nan 8.360 nan 0.000 0.462 48 K N 1.787 122.167 120.400 -0.034 0.000 2.266 48 K HA 0.229 4.550 4.320 0.001 0.000 0.274 48 K C -1.281 175.242 176.600 -0.128 0.000 1.090 48 K CA -0.072 56.172 56.287 -0.071 0.000 0.925 48 K CB 0.790 33.249 32.500 -0.068 0.000 1.225 48 K HN -0.205 nan 8.250 nan 0.000 0.458 49 V N 5.867 125.676 119.914 -0.176 0.000 2.350 49 V HA 0.087 4.208 4.120 0.001 0.000 0.285 49 V C 0.984 176.858 176.094 -0.366 0.000 1.014 49 V CA -0.584 61.509 62.300 -0.344 0.000 0.831 49 V CB 1.229 32.673 31.823 -0.631 0.000 1.000 49 V HN 0.894 nan 8.190 nan 0.000 0.433 50 E N 3.654 123.597 120.200 -0.429 0.000 2.427 50 E HA -0.034 4.317 4.350 0.001 0.000 0.196 50 E C -0.161 175.928 176.600 -0.853 0.000 1.028 50 E CA 0.542 56.598 56.400 -0.574 0.000 0.864 50 E CB 0.285 29.631 29.700 -0.590 0.000 0.813 50 E HN 0.745 nan 8.360 nan 0.000 0.514 51 H N 0.297 119.094 119.070 -0.455 0.000 2.689 51 H HA 0.382 4.939 4.556 0.001 0.000 0.346 51 H C -1.323 173.851 175.328 -0.258 0.000 1.037 51 H CA -0.696 55.067 56.048 -0.475 0.000 1.234 51 H CB 2.054 31.152 29.762 -1.106 0.000 1.572 51 H HN -0.073 nan 8.280 nan 0.000 0.524 52 S N 3.166 118.924 115.700 0.096 0.000 2.620 52 S HA 0.203 4.674 4.470 0.001 0.000 0.244 52 S C -1.431 173.310 174.600 0.235 0.000 1.192 52 S CA -0.759 57.597 58.200 0.262 0.000 1.148 52 S CB 0.145 63.545 63.200 0.333 0.000 1.106 52 S HN 0.455 nan 8.310 nan 0.000 0.474 53 D N 3.588 124.150 120.400 0.270 0.000 2.381 53 D HA 0.369 5.010 4.640 0.001 0.000 0.235 53 D C -0.673 175.785 176.300 0.263 0.000 1.068 53 D CA -0.286 53.855 54.000 0.235 0.000 0.832 53 D CB 1.654 42.588 40.800 0.223 0.000 1.101 53 D HN 0.419 nan 8.370 nan 0.000 0.515 54 L N 2.266 123.634 121.223 0.243 0.000 2.317 54 L HA 0.561 4.902 4.340 0.001 0.000 0.281 54 L C -0.244 176.773 176.870 0.245 0.000 1.024 54 L CA -0.109 54.908 54.840 0.295 0.000 0.810 54 L CB 1.411 43.661 42.059 0.318 0.000 1.240 54 L HN 0.438 nan 8.230 nan 0.000 0.427 55 S N 3.065 118.922 115.700 0.261 0.000 2.651 55 S HA 0.843 5.313 4.470 0.001 0.000 0.279 55 S C -0.830 173.820 174.600 0.083 0.000 1.148 55 S CA -0.732 57.526 58.200 0.096 0.000 0.837 55 S CB 1.583 64.783 63.200 -0.000 0.000 1.138 55 S HN 0.591 nan 8.310 nan 0.000 0.478 56 F N -0.519 119.313 119.950 -0.197 0.000 2.599 56 F HA 0.865 5.392 4.527 0.000 0.000 0.311 56 F C 0.597 176.268 175.800 -0.215 0.000 1.076 56 F CA -0.465 57.299 58.000 -0.392 0.000 0.937 56 F CB 1.270 39.666 39.000 -1.008 0.000 1.282 56 F HN 0.756 nan 8.300 nan 0.000 0.460 57 S N 0.234 115.951 115.700 0.027 0.000 2.755 57 S HA 0.356 4.827 4.470 0.001 0.000 0.165 57 S C 0.284 174.809 174.600 -0.125 0.000 0.723 57 S CA -0.292 57.851 58.200 -0.095 0.000 0.867 57 S CB -0.388 62.781 63.200 -0.051 0.000 0.740 57 S HN 0.524 nan 8.310 nan 0.000 0.568 58 K N 2.495 122.698 120.400 -0.328 0.000 2.336 58 K HA 0.236 4.557 4.320 0.001 0.000 0.262 58 K C -1.919 174.260 176.600 -0.703 0.000 0.992 58 K CA -1.727 54.117 56.287 -0.739 0.000 0.927 58 K CB -0.445 31.146 32.500 -1.514 0.000 0.956 58 K HN 0.113 nan 8.250 nan 0.000 0.495 59 P HA -0.179 nan 4.420 nan 0.000 0.218 59 P C 0.350 177.448 177.300 -0.338 0.000 1.150 59 P CA 1.739 64.576 63.100 -0.438 0.000 0.841 59 P CB -0.003 31.632 31.700 -0.109 0.000 0.784 60 W N -3.785 117.391 121.300 -0.207 0.000 2.684 60 W HA 0.595 5.255 4.660 0.000 0.000 0.381 60 W C -0.306 176.122 176.519 -0.152 0.000 0.975 60 W CA -0.472 56.620 57.345 -0.422 0.000 1.789 60 W CB -0.536 28.617 29.460 -0.511 0.000 1.161 60 W HN -0.264 nan 8.180 nan 0.000 0.564 61 S N 1.337 116.884 115.700 -0.255 0.000 2.756 61 S HA 0.614 5.085 4.470 0.001 0.000 0.303 61 S C -1.356 172.998 174.600 -0.410 0.000 1.135 61 S CA -0.445 57.628 58.200 -0.211 0.000 1.066 61 S CB 0.003 63.089 63.200 -0.190 0.000 1.008 61 S HN 0.053 nan 8.310 nan 0.000 0.482 62 F N 3.387 122.899 119.950 -0.729 0.000 2.483 62 F HA 0.686 5.214 4.527 0.002 0.000 0.329 62 F C -0.508 174.539 175.800 -1.255 0.000 1.064 62 F CA -0.615 56.875 58.000 -0.850 0.000 0.986 62 F CB 1.293 39.654 39.000 -1.064 0.000 1.218 62 F HN 0.481 nan 8.300 nan 0.000 0.484 63 Y N 1.828 122.097 120.300 -0.052 0.000 2.433 63 Y HA 0.584 5.135 4.550 0.001 0.000 0.337 63 Y C -1.245 174.838 175.900 0.304 0.000 1.026 63 Y CA -0.997 57.178 58.100 0.125 0.000 1.037 63 Y CB 1.982 40.519 38.460 0.129 0.000 1.245 63 Y HN 0.402 nan 8.280 nan 0.000 0.443 64 L N 4.689 126.203 121.223 0.484 0.000 2.406 64 L HA 0.690 5.031 4.340 0.001 0.000 0.272 64 L C -2.042 175.102 176.870 0.456 0.000 0.980 64 L CA -0.770 54.330 54.840 0.433 0.000 0.831 64 L CB 1.542 43.816 42.059 0.358 0.000 1.253 64 L HN 0.645 nan 8.230 nan 0.000 0.406 65 L N 5.662 127.167 121.223 0.471 0.000 2.287 65 L HA 0.504 4.845 4.340 0.001 0.000 0.287 65 L C -1.729 175.430 176.870 0.481 0.000 1.022 65 L CA -0.145 54.981 54.840 0.477 0.000 0.814 65 L CB 1.131 43.412 42.059 0.371 0.000 1.217 65 L HN 0.655 nan 8.230 nan 0.000 0.420 66 Y N 6.644 127.103 120.300 0.265 0.000 2.338 66 Y HA 0.589 5.136 4.550 -0.005 0.000 0.328 66 Y C -1.417 174.600 175.900 0.196 0.000 0.965 66 Y CA -0.774 57.433 58.100 0.178 0.000 1.208 66 Y CB 0.896 39.409 38.460 0.088 0.000 1.132 66 Y HN 0.617 nan 8.280 nan 0.000 0.469 67 Y N 1.957 122.146 120.300 -0.184 0.000 2.609 67 Y HA 0.816 5.366 4.550 -0.000 0.000 0.336 67 Y C -1.408 174.439 175.900 -0.088 0.000 1.129 67 Y CA -1.004 56.994 58.100 -0.170 0.000 1.040 67 Y CB 2.010 40.419 38.460 -0.085 0.000 1.310 67 Y HN 0.497 nan 8.280 nan 0.000 0.460 68 T N 1.206 115.771 114.554 0.018 0.000 2.885 68 T HA 0.195 4.546 4.350 0.001 0.000 0.322 68 T C -1.719 172.894 174.700 -0.144 0.000 1.387 68 T CA -0.741 61.327 62.100 -0.052 0.000 1.041 68 T CB 1.702 70.418 68.868 -0.254 0.000 1.287 68 T HN 0.910 nan 8.240 nan 0.000 0.491 69 E N 2.109 122.055 120.200 -0.424 0.000 2.414 69 E HA 0.425 4.776 4.350 0.001 0.000 0.263 69 E C -0.735 175.721 176.600 -0.240 0.000 1.000 69 E CA -0.083 55.856 56.400 -0.768 0.000 0.914 69 E CB 0.287 29.520 29.700 -0.777 0.000 0.948 69 E HN 0.390 nan 8.360 nan 0.000 0.444 70 F N 0.397 120.071 119.950 -0.459 0.000 2.715 70 F HA 0.559 5.084 4.527 -0.003 0.000 0.318 70 F C -1.159 174.484 175.800 -0.262 0.000 1.141 70 F CA -1.432 56.368 58.000 -0.334 0.000 0.950 70 F CB 1.024 39.762 39.000 -0.437 0.000 1.374 70 F HN 0.214 nan 8.300 nan 0.000 0.477 71 T N 0.624 114.971 114.554 -0.345 0.000 3.209 71 T HA 0.507 4.858 4.350 0.001 0.000 0.366 71 T C -2.961 171.522 174.700 -0.362 0.000 1.293 71 T CA -1.214 60.659 62.100 -0.378 0.000 1.417 71 T CB 0.383 69.163 68.868 -0.147 0.000 1.013 71 T HN 0.654 nan 8.240 nan 0.000 0.572 72 P HA 0.344 nan 4.420 nan 0.000 0.275 72 P C 0.033 177.342 177.300 0.015 0.000 1.228 72 P CA 0.022 62.999 63.100 -0.206 0.000 0.786 72 P CB 1.122 32.638 31.700 -0.307 0.000 0.927 73 T N -2.039 112.603 114.554 0.146 0.000 2.942 73 T HA 0.299 4.650 4.350 0.001 0.000 0.289 73 T C 1.045 175.827 174.700 0.136 0.000 1.044 73 T CA -0.660 61.502 62.100 0.102 0.000 1.023 73 T CB 1.492 70.402 68.868 0.070 0.000 1.123 73 T HN 0.286 nan 8.240 nan 0.000 0.512 74 E N 0.259 120.511 120.200 0.086 0.000 2.209 74 E HA -0.098 4.253 4.350 0.001 0.000 0.196 74 E C 1.513 178.151 176.600 0.064 0.000 0.993 74 E CA 1.159 57.600 56.400 0.069 0.000 0.819 74 E CB -0.073 29.650 29.700 0.038 0.000 0.745 74 E HN 0.599 nan 8.360 nan 0.000 0.477 75 K N 0.463 120.898 120.400 0.058 0.000 2.404 75 K HA 0.045 4.366 4.320 0.001 0.000 0.194 75 K C -0.406 176.215 176.600 0.036 0.000 1.023 75 K CA 0.064 56.375 56.287 0.039 0.000 1.094 75 K CB 0.521 33.035 32.500 0.024 0.000 0.841 75 K HN 0.005 nan 8.250 nan 0.000 0.523 76 D N 1.713 122.156 120.400 0.072 0.000 2.210 76 D HA 0.105 4.746 4.640 0.001 0.000 0.249 76 D C -0.518 175.797 176.300 0.024 0.000 1.078 76 D CA 0.068 54.070 54.000 0.002 0.000 0.875 76 D CB 1.226 42.055 40.800 0.049 0.000 1.175 76 D HN 0.006 nan 8.370 nan 0.000 0.440 77 E N 1.659 121.795 120.200 -0.105 0.000 2.151 77 E HA 0.265 4.616 4.350 0.001 0.000 0.275 77 E C -0.946 175.573 176.600 -0.135 0.000 0.936 77 E CA -0.580 55.819 56.400 -0.001 0.000 0.777 77 E CB 1.085 30.791 29.700 0.010 0.000 1.108 77 E HN 0.344 nan 8.360 nan 0.000 0.401 78 Y N 0.603 121.097 120.300 0.323 0.000 2.509 78 Y HA 0.680 5.240 4.550 0.017 0.000 0.341 78 Y C 0.200 176.249 175.900 0.247 0.000 1.038 78 Y CA -0.642 57.627 58.100 0.281 0.000 1.089 78 Y CB 2.226 40.879 38.460 0.322 0.000 1.241 78 Y HN 0.551 nan 8.280 nan 0.000 0.468 79 A N 0.500 123.498 122.820 0.297 0.000 2.610 79 A HA 0.667 4.988 4.320 0.001 0.000 0.291 79 A C -1.901 175.766 177.584 0.139 0.000 1.086 79 A CA -0.743 51.416 52.037 0.202 0.000 0.677 79 A CB 1.110 20.193 19.000 0.139 0.000 1.278 79 A HN 0.827 nan 8.150 nan 0.000 0.414 80 c N 0.674 119.340 118.600 0.110 0.000 2.379 80 c HA 0.853 5.424 4.570 0.001 0.000 0.323 80 c C -0.038 174.080 174.090 0.046 0.000 1.262 80 c CA -0.432 55.943 56.329 0.077 0.000 1.581 80 c CB 0.490 43.041 42.510 0.070 0.000 2.221 80 c HN 0.883 nan 8.230 nan 0.000 0.497 81 R N 4.602 125.115 120.500 0.022 0.000 2.393 81 R HA 0.779 5.120 4.340 0.001 0.000 0.315 81 R C -1.750 174.521 176.300 -0.049 0.000 0.952 81 R CA -0.330 55.767 56.100 -0.005 0.000 0.842 81 R CB 1.453 31.754 30.300 0.002 0.000 1.163 81 R HN 0.650 nan 8.270 nan 0.000 0.450 82 V N 4.451 124.329 119.914 -0.060 0.000 2.656 82 V HA 0.453 4.574 4.120 0.001 0.000 0.307 82 V C -0.614 175.434 176.094 -0.076 0.000 1.051 82 V CA -0.978 61.260 62.300 -0.103 0.000 0.893 82 V CB 2.103 33.844 31.823 -0.138 0.000 0.999 82 V HN 0.796 nan 8.190 nan 0.000 0.426 83 N N 2.281 120.932 118.700 -0.083 0.000 2.284 83 N HA 0.631 5.372 4.740 0.001 0.000 0.300 83 N C -1.308 174.191 175.510 -0.019 0.000 1.047 83 N CA -0.467 52.554 53.050 -0.048 0.000 0.821 83 N CB 2.490 40.944 38.487 -0.056 0.000 1.337 83 N HN 0.956 nan 8.380 nan 0.000 0.482 84 H N -0.970 118.027 119.070 -0.123 0.000 3.068 84 H HA 0.139 4.695 4.556 -0.001 0.000 0.342 84 H C 0.849 176.129 175.328 -0.080 0.000 1.284 84 H CA -0.730 55.242 56.048 -0.127 0.000 1.181 84 H CB 0.871 30.532 29.762 -0.168 0.000 1.898 84 H HN 0.148 nan 8.280 nan 0.000 0.540 85 V N 0.603 120.188 119.914 -0.548 0.000 2.568 85 V HA -0.177 3.944 4.120 0.001 0.000 0.253 85 V C 1.682 177.711 176.094 -0.109 0.000 1.072 85 V CA 2.311 64.432 62.300 -0.297 0.000 1.084 85 V CB -1.440 30.189 31.823 -0.324 0.000 0.676 85 V HN 0.894 nan 8.190 nan 0.000 0.469 86 T N -1.688 112.889 114.554 0.038 0.000 3.085 86 T HA 0.233 4.584 4.350 0.001 0.000 0.263 86 T C 0.572 175.323 174.700 0.084 0.000 1.127 86 T CA 0.340 62.520 62.100 0.132 0.000 1.103 86 T CB -0.570 68.454 68.868 0.261 0.000 0.921 86 T HN 0.476 nan 8.240 nan 0.000 0.510 87 L N 2.553 123.817 121.223 0.067 0.000 2.294 87 L HA 0.395 4.736 4.340 0.001 0.000 0.283 87 L C 1.435 178.309 176.870 0.008 0.000 1.015 87 L CA -0.700 54.160 54.840 0.034 0.000 0.831 87 L CB 1.691 43.769 42.059 0.032 0.000 1.217 87 L HN 0.168 nan 8.230 nan 0.000 0.420 88 S N 1.602 117.305 115.700 0.005 0.000 2.423 88 S HA -0.100 4.371 4.470 0.001 0.000 0.231 88 S C 0.515 175.111 174.600 -0.007 0.000 1.014 88 S CA 0.311 58.508 58.200 -0.004 0.000 0.965 88 S CB -0.177 63.022 63.200 -0.002 0.000 0.785 88 S HN 0.747 nan 8.310 nan 0.000 0.495 89 Q N 0.165 119.962 119.800 -0.004 0.000 2.484 89 Q HA 0.665 5.006 4.340 0.001 0.000 0.285 89 Q C -3.418 172.578 176.000 -0.007 0.000 1.097 89 Q CA -2.738 53.061 55.803 -0.006 0.000 0.802 89 Q CB 0.803 29.539 28.738 -0.003 0.000 1.444 89 Q HN -0.064 nan 8.270 nan 0.000 0.429 90 P HA -0.003 nan 4.420 nan 0.000 0.265 90 P C -1.288 176.008 177.300 -0.007 0.000 1.193 90 P CA 0.135 63.226 63.100 -0.013 0.000 0.765 90 P CB 0.435 32.127 31.700 -0.014 0.000 0.823 91 K N 3.697 124.090 120.400 -0.011 0.000 2.234 91 K HA 0.425 4.746 4.320 0.001 0.000 0.277 91 K C -0.682 175.919 176.600 0.002 0.000 1.038 91 K CA -0.490 55.795 56.287 -0.004 0.000 0.888 91 K CB 0.292 32.786 32.500 -0.009 0.000 1.091 91 K HN 0.409 nan 8.250 nan 0.000 0.467 92 I N 4.625 125.205 120.570 0.016 0.000 2.362 92 I HA 0.245 4.416 4.170 0.001 0.000 0.289 92 I C -0.792 175.352 176.117 0.046 0.000 0.994 92 I CA -1.137 60.181 61.300 0.030 0.000 1.158 92 I CB 1.934 39.953 38.000 0.032 0.000 1.315 92 I HN 0.234 nan 8.210 nan 0.000 0.451 93 V N 6.789 126.740 119.914 0.063 0.000 2.378 93 V HA 0.310 4.431 4.120 0.001 0.000 0.288 93 V C 0.115 176.282 176.094 0.122 0.000 1.016 93 V CA -0.917 61.434 62.300 0.084 0.000 0.840 93 V CB 1.596 33.471 31.823 0.085 0.000 0.994 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 3.073 123.549 120.400 0.127 0.000 2.237 94 K HA 0.190 4.511 4.320 0.001 0.000 0.270 94 K C -0.565 176.183 176.600 0.248 0.000 1.015 94 K CA -0.465 55.925 56.287 0.172 0.000 0.949 94 K CB 1.181 33.753 32.500 0.120 0.000 0.976 94 K HN 0.671 nan 8.250 nan 0.000 0.472 95 W N 4.460 125.834 121.300 0.124 0.000 2.356 95 W HA 0.015 4.669 4.660 -0.009 0.000 0.311 95 W C -0.196 176.406 176.519 0.139 0.000 1.328 95 W CA -0.428 56.999 57.345 0.137 0.000 1.251 95 W CB 0.273 29.835 29.460 0.169 0.000 1.280 95 W HN 0.446 nan 8.180 nan 0.000 0.524 96 D N 6.323 126.582 120.400 -0.236 0.000 2.358 96 D HA -0.035 4.605 4.640 0.001 0.000 0.258 96 D C 1.776 177.452 176.300 -1.039 0.000 1.223 96 D CA -0.001 53.748 54.000 -0.419 0.000 0.886 96 D CB 0.816 41.516 40.800 -0.167 0.000 1.120 96 D HN 0.703 nan 8.370 nan 0.000 0.482 97 R N 2.757 122.630 120.500 -1.044 0.000 2.261 97 R HA -0.199 4.142 4.340 0.001 0.000 0.236 97 R C 0.729 176.674 176.300 -0.592 0.000 1.141 97 R CA 1.198 56.541 56.100 -1.261 0.000 1.001 97 R CB -0.072 29.881 30.300 -0.579 0.000 0.866 97 R HN 0.242 nan 8.270 nan 0.000 0.468 98 D N -0.322 119.871 120.400 -0.345 0.000 2.289 98 D HA 0.053 4.694 4.640 0.001 0.000 0.207 98 D C 0.396 176.697 176.300 0.003 0.000 0.966 98 D CA 0.686 54.620 54.000 -0.110 0.000 0.868 98 D CB 0.300 41.054 40.800 -0.077 0.000 0.943 98 D HN 0.089 nan 8.370 nan 0.000 0.514 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.431 55.300 0.218 0.000 0.988 99 M CB 0.000 32.716 32.600 0.193 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411