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 2bnq_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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 1 I N 2.603 123.172 120.570 -0.003 0.000 2.342 1 I HA 0.453 4.839 4.170 0.360 0.000 0.291 1 I C -0.334 175.815 176.117 0.053 0.000 1.010 1 I CA 0.383 61.684 61.300 0.003 0.000 1.308 1 I CB 1.212 39.185 38.000 -0.045 0.000 1.400 1 I HN 0.491 nan 8.210 nan 0.000 0.488 2 Q N 6.480 126.341 119.800 0.102 0.000 2.323 2 Q HA 0.717 5.273 4.340 0.360 0.000 0.271 2 Q C -1.182 174.936 176.000 0.197 0.000 1.048 2 Q CA -1.038 54.886 55.803 0.201 0.000 0.792 2 Q CB 2.191 31.052 28.738 0.206 0.000 1.280 2 Q HN 0.468 nan 8.270 nan 0.000 0.441 3 R N 1.067 121.718 120.500 0.251 0.000 2.460 3 R HA 0.449 5.005 4.340 0.360 0.000 0.303 3 R C -0.361 176.038 176.300 0.165 0.000 0.968 3 R CA -0.733 55.476 56.100 0.183 0.000 0.889 3 R CB 2.047 32.440 30.300 0.156 0.000 1.123 3 R HN 0.610 nan 8.270 nan 0.000 0.455 4 T N 3.959 118.575 114.554 0.103 0.000 2.907 4 T HA 0.232 4.798 4.350 0.360 0.000 0.298 4 T C -2.049 172.647 174.700 -0.006 0.000 1.017 4 T CA -1.622 60.493 62.100 0.025 0.000 1.118 4 T CB 0.645 69.544 68.868 0.052 0.000 0.948 4 T HN 0.372 nan 8.240 nan 0.000 0.531 5 P HA 0.256 nan 4.420 nan 0.000 0.275 5 P C -0.808 176.485 177.300 -0.010 0.000 1.227 5 P CA -0.382 62.685 63.100 -0.055 0.000 0.781 5 P CB 0.731 32.227 31.700 -0.341 0.000 0.906 6 K N 2.488 122.914 120.400 0.043 0.000 2.118 6 K HA 0.567 5.103 4.320 0.360 0.000 0.267 6 K C -0.032 176.584 176.600 0.027 0.000 0.991 6 K CA -0.633 55.679 56.287 0.043 0.000 0.916 6 K CB 0.780 33.320 32.500 0.066 0.000 1.041 6 K HN 0.462 nan 8.250 nan 0.000 0.455 7 I N 2.048 122.647 120.570 0.049 0.000 2.533 7 I HA 0.237 4.623 4.170 0.360 0.000 0.290 7 I C -0.796 175.408 176.117 0.144 0.000 1.056 7 I CA -0.767 60.576 61.300 0.070 0.000 1.057 7 I CB 2.108 40.127 38.000 0.031 0.000 1.240 7 I HN 0.403 nan 8.210 nan 0.000 0.423 8 Q N 4.622 124.567 119.800 0.242 0.000 2.304 8 Q HA 0.535 5.091 4.340 0.360 0.000 0.270 8 Q C -1.457 174.815 176.000 0.454 0.000 1.035 8 Q CA -0.637 55.366 55.803 0.334 0.000 0.781 8 Q CB 3.775 32.725 28.738 0.353 0.000 1.261 8 Q HN 0.484 nan 8.270 nan 0.000 0.444 9 V N 5.058 125.215 119.914 0.406 0.000 2.417 9 V HA 0.732 5.068 4.120 0.360 0.000 0.291 9 V C -1.720 174.691 176.094 0.529 0.000 1.024 9 V CA -0.154 62.342 62.300 0.326 0.000 0.861 9 V CB 0.716 32.682 31.823 0.238 0.000 0.985 9 V HN 0.749 nan 8.190 nan 0.000 0.436 10 Y N 2.558 122.969 120.300 0.185 0.000 2.750 10 Y HA 0.801 5.566 4.550 0.358 0.000 0.335 10 Y C -0.460 175.477 175.900 0.061 0.000 1.252 10 Y CA -0.867 57.397 58.100 0.275 0.000 1.064 10 Y CB 0.804 39.395 38.460 0.219 0.000 1.321 10 Y HN 0.606 nan 8.280 nan 0.000 0.451 11 S N 0.535 116.426 115.700 0.319 0.000 2.608 11 S HA 0.455 5.141 4.470 0.360 0.000 0.291 11 S C 0.712 175.426 174.600 0.190 0.000 1.146 11 S CA -0.547 57.744 58.200 0.152 0.000 1.043 11 S CB 2.221 65.636 63.200 0.359 0.000 1.037 11 S HN 1.016 nan 8.310 nan 0.000 0.520 12 R N 0.622 121.159 120.500 0.062 0.000 2.075 12 R HA -0.033 4.523 4.340 0.360 0.000 0.232 12 R C 0.101 176.269 176.300 -0.220 0.000 1.126 12 R CA 1.160 57.179 56.100 -0.135 0.000 0.963 12 R CB -0.147 29.945 30.300 -0.345 0.000 0.858 12 R HN 0.782 nan 8.270 nan 0.000 0.435 13 H N -0.639 118.542 119.070 0.185 0.000 2.710 13 H HA 0.358 5.128 4.556 0.356 0.000 0.361 13 H C -2.340 173.091 175.328 0.172 0.000 1.175 13 H CA -2.826 53.311 56.048 0.147 0.000 1.206 13 H CB 1.130 30.965 29.762 0.121 0.000 1.750 13 H HN 0.001 nan 8.280 nan 0.000 0.553 14 P HA 0.018 nan 4.420 nan 0.000 0.262 14 P C -0.584 176.847 177.300 0.219 0.000 1.182 14 P CA 0.077 63.304 63.100 0.212 0.000 0.761 14 P CB 0.265 32.052 31.700 0.144 0.000 0.795 15 A N 3.511 126.489 122.820 0.264 0.000 2.524 15 A HA 0.127 4.663 4.320 0.360 0.000 0.250 15 A C 0.352 178.031 177.584 0.157 0.000 1.078 15 A CA 0.385 52.590 52.037 0.279 0.000 0.761 15 A CB -0.413 18.848 19.000 0.435 0.000 1.012 15 A HN 0.601 nan 8.150 nan 0.000 0.500 16 E N 3.305 123.567 120.200 0.103 0.000 2.502 16 E HA 0.108 4.674 4.350 0.360 0.000 0.261 16 E C -0.949 175.667 176.600 0.027 0.000 0.974 16 E CA -0.749 55.685 56.400 0.057 0.000 0.795 16 E CB 0.365 30.087 29.700 0.037 0.000 1.385 16 E HN 0.801 nan 8.360 nan 0.000 0.400 17 N N 2.141 120.868 118.700 0.045 0.000 2.131 17 N HA -0.092 4.864 4.740 0.360 0.000 0.276 17 N C 1.020 176.529 175.510 -0.001 0.000 1.295 17 N CA 1.915 54.984 53.050 0.031 0.000 0.818 17 N CB 0.796 39.312 38.487 0.048 0.000 1.049 17 N HN 0.937 nan 8.380 nan 0.000 0.484 18 G N 0.381 109.165 108.800 -0.026 0.000 2.195 18 G HA2 -0.305 3.871 3.960 0.360 0.000 0.246 18 G HA3 -0.305 3.871 3.960 0.360 0.000 0.246 18 G C 0.196 175.061 174.900 -0.057 0.000 0.984 18 G CA 0.603 45.683 45.100 -0.034 0.000 0.633 18 G HN 0.660 nan 8.290 nan 0.000 0.525 19 K N 1.500 121.856 120.400 -0.074 0.000 2.185 19 K HA 0.673 5.209 4.320 0.360 0.000 0.269 19 K C 0.572 177.087 176.600 -0.141 0.000 0.987 19 K CA 0.078 56.318 56.287 -0.079 0.000 0.865 19 K CB 1.280 33.753 32.500 -0.045 0.000 1.090 19 K HN 0.217 nan 8.250 nan 0.000 0.450 20 S N 3.773 119.401 115.700 -0.121 0.000 2.558 20 S HA 0.117 4.803 4.470 0.360 0.000 0.288 20 S C -0.175 174.349 174.600 -0.127 0.000 1.318 20 S CA 0.000 58.103 58.200 -0.162 0.000 1.056 20 S CB -0.069 63.069 63.200 -0.103 0.000 0.853 20 S HN 0.773 nan 8.310 nan 0.000 0.505 21 N N 1.634 120.202 118.700 -0.221 0.000 3.506 21 N HA 0.528 5.484 4.740 0.360 0.000 0.331 21 N C -2.050 173.478 175.510 0.030 0.000 1.631 21 N CA -0.498 52.568 53.050 0.027 0.000 0.786 21 N CB 0.788 39.222 38.487 -0.088 0.000 2.023 21 N HN 0.527 nan 8.380 nan 0.000 0.621 22 F N 0.968 121.090 119.950 0.287 0.000 2.557 22 F HA 0.448 5.193 4.527 0.363 0.000 0.316 22 F C -0.358 175.393 175.800 -0.082 0.000 1.141 22 F CA -0.672 57.423 58.000 0.158 0.000 0.922 22 F CB 1.585 40.598 39.000 0.021 0.000 1.194 22 F HN 0.201 nan 8.300 nan 0.000 0.443 23 L N 5.115 126.072 121.223 -0.443 0.000 2.276 23 L HA 0.548 5.104 4.340 0.360 0.000 0.286 23 L C -0.865 175.728 176.870 -0.462 0.000 1.061 23 L CA -0.090 54.185 54.840 -0.942 0.000 0.807 23 L CB 0.290 41.362 42.059 -1.644 0.000 1.177 23 L HN 0.459 nan 8.230 nan 0.000 0.429 24 N N 3.579 121.962 118.700 -0.530 0.000 2.319 24 N HA 0.451 5.407 4.740 0.360 0.000 0.305 24 N C -1.487 173.796 175.510 -0.379 0.000 1.103 24 N CA -0.358 52.411 53.050 -0.469 0.000 0.815 24 N CB 1.926 39.870 38.487 -0.906 0.000 1.288 24 N HN 0.621 nan 8.380 nan 0.000 0.493 25 c N 3.103 121.663 118.600 -0.066 0.000 2.407 25 c HA 0.410 5.196 4.570 0.360 0.000 0.328 25 c C -1.168 173.094 174.090 0.288 0.000 1.137 25 c CA -0.746 55.632 56.329 0.082 0.000 1.390 25 c CB -1.313 41.218 42.510 0.034 0.000 1.989 25 c HN 0.674 nan 8.230 nan 0.000 0.432 26 Y N 6.543 126.987 120.300 0.240 0.000 2.353 26 Y HA 0.590 5.355 4.550 0.357 0.000 0.340 26 Y C -0.087 175.968 175.900 0.257 0.000 0.972 26 Y CA -0.560 57.726 58.100 0.311 0.000 1.157 26 Y CB 1.254 39.957 38.460 0.405 0.000 1.157 26 Y HN 0.650 nan 8.280 nan 0.000 0.495 27 V N 3.790 123.655 119.914 -0.081 0.000 2.417 27 V HA 0.923 5.259 4.120 0.360 0.000 0.291 27 V C -0.463 175.601 176.094 -0.049 0.000 1.024 27 V CA -0.262 61.976 62.300 -0.105 0.000 0.861 27 V CB 0.761 32.481 31.823 -0.172 0.000 0.985 27 V HN 0.831 nan 8.190 nan 0.000 0.436 28 S N 1.989 117.707 115.700 0.031 0.000 2.671 28 S HA 0.857 5.543 4.470 0.360 0.000 0.277 28 S C 0.699 175.468 174.600 0.281 0.000 1.165 28 S CA -0.055 58.241 58.200 0.161 0.000 0.822 28 S CB 1.192 64.308 63.200 -0.141 0.000 1.150 28 S HN 2.621 nan 8.310 nan 0.000 0.479 29 G N 0.359 109.263 108.800 0.173 0.000 2.203 29 G HA2 -0.194 3.982 3.960 0.360 0.000 0.263 29 G HA3 -0.194 3.982 3.960 0.360 0.000 0.263 29 G C -0.239 174.768 174.900 0.179 0.000 1.012 29 G CA 0.825 46.003 45.100 0.130 0.000 0.749 29 G HN 1.605 nan 8.290 nan 0.000 0.512 30 F N -1.638 118.365 119.950 0.088 0.000 2.497 30 F HA 0.923 5.667 4.527 0.362 0.000 0.331 30 F C -0.047 175.931 175.800 0.297 0.000 1.060 30 F CA -2.194 55.837 58.000 0.052 0.000 0.989 30 F CB 1.397 40.273 39.000 -0.206 0.000 1.245 30 F HN 0.213 nan 8.300 nan 0.000 0.486 31 H N -0.027 119.275 119.070 0.387 0.000 3.151 31 H HA 0.377 5.149 4.556 0.360 0.000 0.333 31 H C -3.037 172.581 175.328 0.483 0.000 1.093 31 H CA -1.441 54.864 56.048 0.429 0.000 1.342 31 H CB 2.436 32.316 29.762 0.197 0.000 1.983 31 H HN 0.417 nan 8.280 nan 0.000 0.503 32 P HA 0.020 nan 4.420 nan 0.000 0.275 32 P C 0.437 177.854 177.300 0.195 0.000 1.270 32 P CA 0.114 63.285 63.100 0.117 0.000 0.791 32 P CB 0.710 32.454 31.700 0.073 0.000 1.089 33 S N -1.875 113.665 115.700 -0.267 0.000 2.453 33 S HA -0.083 4.603 4.470 0.360 0.000 0.231 33 S C 0.667 175.269 174.600 0.003 0.000 1.005 33 S CA 0.488 58.409 58.200 -0.465 0.000 0.949 33 S CB -0.993 61.437 63.200 -1.284 0.000 0.774 33 S HN 0.482 nan 8.310 nan 0.000 0.510 34 D N 1.135 121.519 120.400 -0.025 0.000 2.451 34 D HA 0.352 5.208 4.640 0.360 0.000 0.254 34 D C -0.557 175.769 176.300 0.042 0.000 1.204 34 D CA 0.375 54.361 54.000 -0.024 0.000 0.896 34 D CB 0.033 40.791 40.800 -0.071 0.000 1.136 34 D HN 0.452 nan 8.370 nan 0.000 0.499 35 I N 2.304 122.876 120.570 0.005 0.000 2.841 35 I HA 0.285 4.671 4.170 0.360 0.000 0.298 35 I C -1.489 174.563 176.117 -0.108 0.000 1.304 35 I CA -0.828 60.442 61.300 -0.051 0.000 1.019 35 I CB 1.982 39.833 38.000 -0.248 0.000 1.282 35 I HN 0.330 nan 8.210 nan 0.000 0.432 36 E N 5.732 125.845 120.200 -0.145 0.000 2.165 36 E HA 0.614 5.180 4.350 0.360 0.000 0.266 36 E C -1.915 174.518 176.600 -0.279 0.000 0.889 36 E CA -0.603 55.698 56.400 -0.164 0.000 0.756 36 E CB 1.916 31.552 29.700 -0.108 0.000 1.131 36 E HN 0.388 nan 8.360 nan 0.000 0.411 37 V N 4.595 124.249 119.914 -0.434 0.000 2.588 37 V HA 0.433 4.769 4.120 0.360 0.000 0.304 37 V C -0.675 175.163 176.094 -0.426 0.000 1.042 37 V CA -0.873 61.050 62.300 -0.628 0.000 0.877 37 V CB 1.996 32.947 31.823 -1.453 0.000 0.996 37 V HN 0.710 nan 8.190 nan 0.000 0.425 38 D N 3.757 124.001 120.400 -0.260 0.000 2.738 38 D HA 0.555 5.411 4.640 0.360 0.000 0.237 38 D C -0.937 175.304 176.300 -0.099 0.000 1.123 38 D CA -0.338 53.581 54.000 -0.134 0.000 0.856 38 D CB 3.013 43.763 40.800 -0.084 0.000 1.552 38 D HN 0.306 nan 8.370 nan 0.000 0.480 39 L N 2.074 123.263 121.223 -0.057 0.000 2.295 39 L HA 0.509 5.065 4.340 0.360 0.000 0.285 39 L C -0.233 176.636 176.870 -0.002 0.000 1.035 39 L CA -0.649 54.166 54.840 -0.042 0.000 0.806 39 L CB 1.091 43.110 42.059 -0.068 0.000 1.214 39 L HN 0.128 nan 8.230 nan 0.000 0.426 40 L N 3.320 124.562 121.223 0.031 0.000 2.333 40 L HA 0.591 5.147 4.340 0.360 0.000 0.269 40 L C -0.376 176.542 176.870 0.080 0.000 1.010 40 L CA -0.768 54.096 54.840 0.040 0.000 0.818 40 L CB 2.024 44.093 42.059 0.016 0.000 1.306 40 L HN 0.492 nan 8.230 nan 0.000 0.430 41 K N 2.398 122.801 120.400 0.006 0.000 2.559 41 K HA 0.284 4.820 4.320 0.360 0.000 0.249 41 K C -0.663 175.848 176.600 -0.149 0.000 0.958 41 K CA -0.442 55.752 56.287 -0.155 0.000 0.901 41 K CB 0.565 33.042 32.500 -0.039 0.000 1.124 41 K HN 0.676 nan 8.250 nan 0.000 0.437 42 N N 3.212 121.803 118.700 -0.182 0.000 2.740 42 N HA -0.204 4.752 4.740 0.360 0.000 0.248 42 N C 0.504 175.983 175.510 -0.053 0.000 1.062 42 N CA 1.466 54.454 53.050 -0.103 0.000 0.704 42 N CB -1.210 37.219 38.487 -0.097 0.000 0.968 42 N HN 1.122 nan 8.380 nan 0.000 0.547 43 G N -1.375 107.403 108.800 -0.037 0.000 2.205 43 G HA2 -0.322 3.854 3.960 0.360 0.000 0.261 43 G HA3 -0.322 3.854 3.960 0.360 0.000 0.261 43 G C -0.185 174.705 174.900 -0.016 0.000 0.980 43 G CA 0.687 45.776 45.100 -0.019 0.000 0.632 43 G HN 0.450 nan 8.290 nan 0.000 0.533 44 E N 0.307 120.496 120.200 -0.018 0.000 2.191 44 E HA 0.404 4.970 4.350 0.360 0.000 0.278 44 E C 0.487 177.086 176.600 -0.002 0.000 0.972 44 E CA -0.878 55.516 56.400 -0.010 0.000 0.804 44 E CB 1.231 30.925 29.700 -0.010 0.000 1.110 44 E HN 0.385 nan 8.360 nan 0.000 0.394 45 R N 2.727 123.225 120.500 -0.003 0.000 2.449 45 R HA 0.138 4.694 4.340 0.360 0.000 0.296 45 R C 0.171 176.475 176.300 0.007 0.000 1.047 45 R CA -0.061 56.038 56.100 -0.002 0.000 1.018 45 R CB 0.183 30.479 30.300 -0.008 0.000 0.962 45 R HN 0.461 nan 8.270 nan 0.000 0.428 46 I N 4.759 125.336 120.570 0.012 0.000 2.575 46 I HA -0.071 4.315 4.170 0.360 0.000 0.285 46 I C 1.757 177.878 176.117 0.006 0.000 1.085 46 I CA -0.031 61.280 61.300 0.018 0.000 1.403 46 I CB 1.264 39.277 38.000 0.021 0.000 1.409 46 I HN 0.796 nan 8.210 nan 0.000 0.557 47 E N 6.142 126.347 120.200 0.007 0.000 1.964 47 E HA -0.197 4.369 4.350 0.360 0.000 0.209 47 E C 0.106 176.702 176.600 -0.007 0.000 0.988 47 E CA 0.969 57.370 56.400 0.001 0.000 0.875 47 E CB -0.172 29.529 29.700 0.002 0.000 0.813 47 E HN 0.353 nan 8.360 nan 0.000 0.533 48 K N 1.190 121.581 120.400 -0.016 0.000 2.171 48 K HA 0.290 4.826 4.320 0.360 0.000 0.274 48 K C -1.307 175.259 176.600 -0.058 0.000 1.110 48 K CA -0.041 56.227 56.287 -0.032 0.000 0.952 48 K CB 1.366 33.847 32.500 -0.032 0.000 1.309 48 K HN 0.090 nan 8.250 nan 0.000 0.414 49 V N 4.368 124.251 119.914 -0.052 0.000 2.384 49 V HA 0.238 4.575 4.120 0.360 0.000 0.287 49 V C 0.139 176.155 176.094 -0.129 0.000 1.020 49 V CA -0.891 61.361 62.300 -0.079 0.000 0.850 49 V CB 1.269 33.100 31.823 0.013 0.000 0.987 49 V HN 0.653 nan 8.190 nan 0.000 0.436 50 E N 4.935 124.908 120.200 -0.377 0.000 2.254 50 E HA 0.595 5.161 4.350 0.360 0.000 0.258 50 E C -0.926 175.323 176.600 -0.585 0.000 1.033 50 E CA -0.629 55.472 56.400 -0.499 0.000 0.893 50 E CB 2.186 31.525 29.700 -0.602 0.000 1.204 50 E HN 0.840 nan 8.360 nan 0.000 0.425 51 H N -2.225 116.573 119.070 -0.454 0.000 3.008 51 H HA 0.394 5.165 4.556 0.358 0.000 0.354 51 H C -0.593 174.682 175.328 -0.088 0.000 1.252 51 H CA -0.750 55.048 56.048 -0.416 0.000 1.117 51 H CB 1.008 30.122 29.762 -1.079 0.000 1.857 51 H HN 0.582 nan 8.280 nan 0.000 0.547 52 S N 0.831 116.632 115.700 0.168 0.000 2.608 52 S HA 0.073 4.759 4.470 0.360 0.000 0.261 52 S C -0.153 174.539 174.600 0.153 0.000 1.314 52 S CA -0.722 57.573 58.200 0.159 0.000 0.992 52 S CB 0.542 63.867 63.200 0.209 0.000 0.935 52 S HN 0.583 nan 8.310 nan 0.000 0.564 53 D N 0.924 121.379 120.400 0.092 0.000 2.350 53 D HA 0.192 5.048 4.640 0.360 0.000 0.249 53 D C 0.083 176.420 176.300 0.061 0.000 1.119 53 D CA -0.349 53.696 54.000 0.074 0.000 0.886 53 D CB 0.615 41.434 40.800 0.033 0.000 1.195 53 D HN 0.470 nan 8.370 nan 0.000 0.437 54 L N 2.225 123.483 121.223 0.058 0.000 2.601 54 L HA 0.045 4.601 4.340 0.360 0.000 0.277 54 L C 0.187 177.040 176.870 -0.028 0.000 1.219 54 L CA 1.047 55.897 54.840 0.017 0.000 0.915 54 L CB 0.136 42.194 42.059 -0.000 0.000 1.160 54 L HN 0.291 nan 8.230 nan 0.000 0.494 55 S N 3.743 119.328 115.700 -0.192 0.000 2.720 55 S HA 0.886 5.572 4.470 0.360 0.000 0.287 55 S C -1.149 173.189 174.600 -0.437 0.000 1.168 55 S CA -0.435 57.531 58.200 -0.390 0.000 0.832 55 S CB 0.910 63.780 63.200 -0.550 0.000 1.166 55 S HN 0.560 nan 8.310 nan 0.000 0.493 56 F N -0.654 119.101 119.950 -0.325 0.000 2.662 56 F HA 0.841 5.584 4.527 0.359 0.000 0.312 56 F C -0.211 175.624 175.800 0.058 0.000 1.113 56 F CA -0.933 56.938 58.000 -0.216 0.000 0.951 56 F CB 0.812 39.608 39.000 -0.340 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.462 116.368 115.700 0.343 0.000 2.713 57 S HA 0.272 4.958 4.470 0.360 0.000 0.277 57 S C 1.088 175.698 174.600 0.015 0.000 1.168 57 S CA -0.712 57.600 58.200 0.186 0.000 0.994 57 S CB 1.271 64.552 63.200 0.136 0.000 1.054 57 S HN 0.809 nan 8.310 nan 0.000 0.555 58 K N 0.963 121.304 120.400 -0.097 0.000 2.113 58 K HA -0.201 4.335 4.320 0.360 0.000 0.208 58 K C 0.793 177.125 176.600 -0.447 0.000 1.047 58 K CA 1.982 58.115 56.287 -0.257 0.000 0.928 58 K CB -0.403 31.996 32.500 -0.167 0.000 0.716 58 K HN 0.698 nan 8.250 nan 0.000 0.446 59 D N -1.918 118.326 120.400 -0.259 0.000 2.325 59 D HA -0.107 4.749 4.640 0.360 0.000 0.234 59 D C -0.194 176.041 176.300 -0.110 0.000 1.122 59 D CA 0.047 53.922 54.000 -0.209 0.000 0.850 59 D CB -0.666 40.100 40.800 -0.057 0.000 0.921 59 D HN 0.493 nan 8.370 nan 0.000 0.513 60 W N -0.133 121.107 121.300 -0.100 0.000 2.062 60 W HA -0.306 4.570 4.660 0.360 0.000 0.257 60 W C 0.451 176.714 176.519 -0.427 0.000 1.024 60 W CA 0.500 57.645 57.345 -0.334 0.000 0.471 60 W CB -2.427 26.797 29.460 -0.393 0.000 2.039 60 W HN 0.205 nan 8.180 nan 0.000 1.321 61 S N 0.704 116.363 115.700 -0.069 0.000 2.576 61 S HA 0.554 5.240 4.470 0.360 0.000 0.276 61 S C -0.180 174.235 174.600 -0.309 0.000 1.339 61 S CA -0.571 57.542 58.200 -0.145 0.000 1.039 61 S CB 0.826 64.019 63.200 -0.011 0.000 0.902 61 S HN 0.062 nan 8.310 nan 0.000 0.516 62 F N 1.357 121.097 119.950 -0.351 0.000 2.370 62 F HA 0.582 5.325 4.527 0.359 0.000 0.324 62 F C 0.174 175.653 175.800 -0.535 0.000 1.116 62 F CA -0.655 56.988 58.000 -0.596 0.000 1.123 62 F CB 0.813 39.172 39.000 -1.068 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.354 119.964 120.300 0.029 0.000 2.513 63 Y HA 0.818 5.584 4.550 0.359 0.000 0.340 63 Y C -2.088 173.986 175.900 0.290 0.000 1.055 63 Y CA -1.891 56.301 58.100 0.153 0.000 1.020 63 Y CB 1.010 39.524 38.460 0.091 0.000 1.301 63 Y HN 0.491 nan 8.280 nan 0.000 0.453 64 L N 3.960 125.491 121.223 0.513 0.000 2.466 64 L HA 0.551 5.107 4.340 0.360 0.000 0.258 64 L C -1.710 175.475 176.870 0.525 0.000 0.973 64 L CA -1.112 54.001 54.840 0.455 0.000 0.826 64 L CB 2.662 44.964 42.059 0.405 0.000 1.372 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.162 123.675 121.223 0.483 0.000 2.319 65 L HA 0.545 5.101 4.340 0.360 0.000 0.281 65 L C -1.402 175.712 176.870 0.407 0.000 1.005 65 L CA 0.037 55.186 54.840 0.515 0.000 0.828 65 L CB 0.923 43.220 42.059 0.396 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.415 66 Y N 5.469 125.953 120.300 0.307 0.000 2.342 66 Y HA 0.630 5.395 4.550 0.359 0.000 0.334 66 Y C -0.532 175.504 175.900 0.228 0.000 1.067 66 Y CA -0.171 58.059 58.100 0.217 0.000 1.128 66 Y CB 1.412 39.920 38.460 0.080 0.000 1.200 66 Y HN 0.606 nan 8.280 nan 0.000 0.464 67 Y N -0.945 119.419 120.300 0.107 0.000 2.624 67 Y HA 0.750 5.513 4.550 0.356 0.000 0.334 67 Y C -1.029 174.898 175.900 0.046 0.000 1.155 67 Y CA -1.166 56.953 58.100 0.031 0.000 1.046 67 Y CB 1.950 40.430 38.460 0.033 0.000 1.316 67 Y HN 0.528 nan 8.280 nan 0.000 0.457 68 T N 0.918 115.534 114.554 0.104 0.000 3.012 68 T HA 0.234 4.800 4.350 0.360 0.000 0.330 68 T C -1.794 172.865 174.700 -0.068 0.000 1.321 68 T CA -0.635 61.462 62.100 -0.005 0.000 1.067 68 T CB 1.667 70.472 68.868 -0.106 0.000 1.235 68 T HN 0.923 nan 8.240 nan 0.000 0.479 69 E N 3.015 123.090 120.200 -0.209 0.000 2.338 69 E HA 0.535 5.101 4.350 0.360 0.000 0.272 69 E C -0.795 175.716 176.600 -0.148 0.000 1.029 69 E CA -0.437 55.628 56.400 -0.558 0.000 0.872 69 E CB 0.371 29.669 29.700 -0.671 0.000 1.015 69 E HN 0.444 nan 8.360 nan 0.000 0.417 70 F N 0.374 120.058 119.950 -0.443 0.000 2.711 70 F HA 0.499 5.200 4.527 0.290 0.000 0.313 70 F C -1.454 174.201 175.800 -0.243 0.000 1.141 70 F CA -1.344 56.467 58.000 -0.317 0.000 0.941 70 F CB 1.257 39.984 39.000 -0.454 0.000 1.349 70 F HN 0.104 nan 8.300 nan 0.000 0.464 71 T N 4.012 118.302 114.554 -0.439 0.000 2.912 71 T HA 0.428 4.994 4.350 0.360 0.000 0.326 71 T C -2.773 171.690 174.700 -0.395 0.000 1.080 71 T CA -1.066 60.759 62.100 -0.458 0.000 1.000 71 T CB 1.035 69.799 68.868 -0.174 0.000 1.008 71 T HN 0.490 nan 8.240 nan 0.000 0.473 72 P HA 0.244 nan 4.420 nan 0.000 0.269 72 P C -0.273 177.078 177.300 0.086 0.000 1.215 72 P CA -0.029 63.009 63.100 -0.103 0.000 0.780 72 P CB 0.741 32.419 31.700 -0.036 0.000 0.898 73 T N -2.575 112.117 114.554 0.229 0.000 2.787 73 T HA 0.265 4.831 4.350 0.360 0.000 0.297 73 T C 0.813 175.611 174.700 0.163 0.000 1.221 73 T CA -0.688 61.501 62.100 0.149 0.000 1.006 73 T CB 1.375 70.312 68.868 0.115 0.000 1.328 73 T HN 0.225 nan 8.240 nan 0.000 0.509 74 E N 0.283 120.542 120.200 0.099 0.000 2.107 74 E HA -0.030 4.536 4.350 0.360 0.000 0.191 74 E C 1.720 178.363 176.600 0.071 0.000 0.982 74 E CA 0.910 57.356 56.400 0.076 0.000 0.809 74 E CB 0.043 29.770 29.700 0.045 0.000 0.756 74 E HN 0.468 nan 8.360 nan 0.000 0.459 75 K N 0.910 121.348 120.400 0.064 0.000 2.005 75 K HA -0.006 4.530 4.320 0.360 0.000 0.206 75 K C 0.469 177.091 176.600 0.036 0.000 1.044 75 K CA 0.359 56.670 56.287 0.041 0.000 0.942 75 K CB -0.549 31.966 32.500 0.026 0.000 0.727 75 K HN 0.092 nan 8.250 nan 0.000 0.439 76 D N 3.309 123.734 120.400 0.041 0.000 2.520 76 D HA -0.054 4.803 4.640 0.360 0.000 0.243 76 D C 0.246 176.519 176.300 -0.045 0.000 1.160 76 D CA 0.640 54.609 54.000 -0.052 0.000 0.877 76 D CB 0.358 41.132 40.800 -0.044 0.000 1.150 76 D HN 0.257 nan 8.370 nan 0.000 0.494 77 E N 2.070 122.177 120.200 -0.154 0.000 2.171 77 E HA 0.433 4.999 4.350 0.360 0.000 0.271 77 E C -0.952 175.543 176.600 -0.176 0.000 0.916 77 E CA -0.817 55.576 56.400 -0.012 0.000 0.774 77 E CB 1.148 30.865 29.700 0.028 0.000 1.128 77 E HN 0.283 nan 8.360 nan 0.000 0.403 78 Y N 0.978 121.453 120.300 0.291 0.000 2.567 78 Y HA 0.751 5.480 4.550 0.299 0.000 0.333 78 Y C 0.206 176.206 175.900 0.167 0.000 1.106 78 Y CA -0.598 57.603 58.100 0.168 0.000 1.157 78 Y CB 2.382 40.865 38.460 0.039 0.000 1.277 78 Y HN 0.844 nan 8.280 nan 0.000 0.490 79 A N 0.020 122.980 122.820 0.232 0.000 2.564 79 A HA 0.643 5.179 4.320 0.360 0.000 0.291 79 A C -1.985 175.640 177.584 0.068 0.000 1.102 79 A CA -0.731 51.397 52.037 0.152 0.000 0.660 79 A CB 0.992 20.055 19.000 0.106 0.000 1.283 79 A HN 0.806 nan 8.150 nan 0.000 0.430 80 c N 0.432 119.058 118.600 0.044 0.000 2.408 80 c HA 0.845 5.631 4.570 0.360 0.000 0.321 80 c C -0.067 174.005 174.090 -0.029 0.000 1.245 80 c CA -0.447 55.874 56.329 -0.013 0.000 1.523 80 c CB 0.586 43.087 42.510 -0.015 0.000 2.178 80 c HN 0.903 nan 8.230 nan 0.000 0.488 81 R N 4.733 125.194 120.500 -0.064 0.000 2.310 81 R HA 0.749 5.305 4.340 0.360 0.000 0.324 81 R C -1.652 174.578 176.300 -0.115 0.000 0.955 81 R CA -0.273 55.787 56.100 -0.067 0.000 0.830 81 R CB 1.103 31.371 30.300 -0.053 0.000 1.154 81 R HN 0.643 nan 8.270 nan 0.000 0.458 82 V N 4.437 124.286 119.914 -0.108 0.000 2.555 82 V HA 0.424 4.760 4.120 0.360 0.000 0.302 82 V C -0.412 175.624 176.094 -0.097 0.000 1.038 82 V CA -0.882 61.331 62.300 -0.145 0.000 0.887 82 V CB 1.803 33.526 31.823 -0.167 0.000 0.991 82 V HN 0.858 nan 8.190 nan 0.000 0.434 83 N N 2.043 120.685 118.700 -0.096 0.000 2.238 83 N HA 0.536 5.492 4.740 0.360 0.000 0.302 83 N C -1.540 173.970 175.510 0.000 0.000 1.072 83 N CA -0.542 52.482 53.050 -0.044 0.000 0.792 83 N CB 1.578 40.035 38.487 -0.051 0.000 1.425 83 N HN 0.915 nan 8.380 nan 0.000 0.478 84 H N 1.573 120.590 119.070 -0.089 0.000 3.017 84 H HA 0.114 4.886 4.556 0.360 0.000 0.346 84 H C 0.813 176.125 175.328 -0.026 0.000 1.286 84 H CA -0.517 55.487 56.048 -0.073 0.000 1.120 84 H CB 1.670 31.377 29.762 -0.091 0.000 1.860 84 H HN 0.344 nan 8.280 nan 0.000 0.542 85 V N 0.457 120.054 119.914 -0.528 0.000 2.469 85 V HA -0.178 4.158 4.120 0.360 0.000 0.251 85 V C 1.957 178.036 176.094 -0.025 0.000 1.064 85 V CA 2.346 64.500 62.300 -0.243 0.000 1.066 85 V CB -1.617 30.040 31.823 -0.276 0.000 0.667 85 V HN 0.804 nan 8.190 nan 0.000 0.461 86 T N -1.783 112.879 114.554 0.180 0.000 3.160 86 T HA 0.247 4.813 4.350 0.360 0.000 0.257 86 T C 0.499 175.277 174.700 0.130 0.000 1.147 86 T CA 0.264 62.488 62.100 0.206 0.000 1.064 86 T CB -0.666 68.382 68.868 0.302 0.000 0.949 86 T HN 0.466 nan 8.240 nan 0.000 0.526 87 L N 2.395 123.682 121.223 0.107 0.000 2.298 87 L HA 0.394 4.950 4.340 0.360 0.000 0.284 87 L C 1.517 178.404 176.870 0.028 0.000 1.013 87 L CA -0.712 54.163 54.840 0.059 0.000 0.824 87 L CB 1.738 43.828 42.059 0.051 0.000 1.221 87 L HN 0.180 nan 8.230 nan 0.000 0.418 88 S N 1.578 117.291 115.700 0.022 0.000 2.423 88 S HA -0.109 4.577 4.470 0.360 0.000 0.231 88 S C 0.530 175.133 174.600 0.005 0.000 1.014 88 S CA 0.495 58.702 58.200 0.011 0.000 0.965 88 S CB 0.051 63.258 63.200 0.012 0.000 0.785 88 S HN 0.731 nan 8.310 nan 0.000 0.495 89 Q N 1.188 120.992 119.800 0.006 0.000 2.345 89 Q HA 0.420 4.976 4.340 0.360 0.000 0.275 89 Q C -3.132 172.866 176.000 -0.003 0.000 1.063 89 Q CA -2.520 53.283 55.803 -0.001 0.000 0.819 89 Q CB 2.185 30.923 28.738 0.001 0.000 1.356 89 Q HN 0.079 nan 8.270 nan 0.000 0.418 90 P HA 0.004 nan 4.420 nan 0.000 0.264 90 P C -1.227 176.064 177.300 -0.016 0.000 1.193 90 P CA 0.236 63.324 63.100 -0.020 0.000 0.763 90 P CB 0.607 32.291 31.700 -0.028 0.000 0.810 91 K N 3.288 123.676 120.400 -0.020 0.000 2.201 91 K HA 0.379 4.915 4.320 0.360 0.000 0.278 91 K C -0.662 175.929 176.600 -0.015 0.000 1.027 91 K CA -0.730 55.549 56.287 -0.013 0.000 0.909 91 K CB 0.286 32.779 32.500 -0.012 0.000 1.062 91 K HN 0.286 nan 8.250 nan 0.000 0.465 92 I N 4.458 125.027 120.570 -0.001 0.000 2.362 92 I HA 0.202 4.588 4.170 0.360 0.000 0.289 92 I C -0.852 175.281 176.117 0.026 0.000 0.994 92 I CA -0.617 60.687 61.300 0.007 0.000 1.158 92 I CB 1.877 39.883 38.000 0.010 0.000 1.315 92 I HN 0.221 nan 8.210 nan 0.000 0.451 93 V N 6.492 126.430 119.914 0.039 0.000 2.378 93 V HA 0.432 4.768 4.120 0.360 0.000 0.288 93 V C 0.146 176.302 176.094 0.103 0.000 1.016 93 V CA -1.024 61.316 62.300 0.068 0.000 0.840 93 V CB 1.398 33.267 31.823 0.076 0.000 0.994 93 V HN 0.489 nan 8.190 nan 0.000 0.431 94 K N 2.687 123.153 120.400 0.110 0.000 2.270 94 K HA 0.174 4.710 4.320 0.360 0.000 0.276 94 K C -0.432 176.307 176.600 0.232 0.000 1.023 94 K CA -0.400 55.979 56.287 0.153 0.000 0.955 94 K CB 1.260 33.822 32.500 0.105 0.000 0.975 94 K HN 0.716 nan 8.250 nan 0.000 0.471 95 W N 3.506 124.866 121.300 0.100 0.000 2.266 95 W HA 0.062 4.808 4.660 0.144 0.000 0.317 95 W C -0.381 176.213 176.519 0.125 0.000 1.310 95 W CA -0.120 57.297 57.345 0.122 0.000 1.207 95 W CB 0.441 29.992 29.460 0.151 0.000 1.199 95 W HN 0.381 nan 8.180 nan 0.000 0.544 96 D N 6.126 126.318 120.400 -0.346 0.000 2.469 96 D HA 0.117 4.973 4.640 0.360 0.000 0.251 96 D C 1.117 177.032 176.300 -0.642 0.000 1.173 96 D CA -0.383 53.348 54.000 -0.448 0.000 0.882 96 D CB 1.006 41.715 40.800 -0.152 0.000 1.129 96 D HN 0.566 nan 8.370 nan 0.000 0.549 97 R N 3.606 123.524 120.500 -0.971 0.000 2.127 97 R HA -0.071 4.485 4.340 0.360 0.000 0.217 97 R C 1.008 177.176 176.300 -0.220 0.000 1.074 97 R CA 0.730 56.486 56.100 -0.573 0.000 0.991 97 R CB -0.517 29.393 30.300 -0.650 0.000 0.895 97 R HN 0.442 nan 8.270 nan 0.000 0.450 98 D N 1.909 122.175 120.400 -0.223 0.000 2.190 98 D HA -0.149 4.707 4.640 0.360 0.000 0.200 98 D C 1.135 177.396 176.300 -0.065 0.000 0.992 98 D CA 1.208 55.142 54.000 -0.110 0.000 0.854 98 D CB -0.066 40.673 40.800 -0.102 0.000 0.936 98 D HN 0.449 nan 8.370 nan 0.000 0.462 99 M N 0.000 119.559 119.600 -0.068 0.000 2.572 99 M HA 0.000 4.696 4.480 0.360 0.000 0.227 99 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 99 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411