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 1s9w_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 0.000 176.303 176.300 0.006 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 I N 0.875 121.436 120.570 -0.015 0.000 3.021 1 I HA 0.676 4.846 4.170 0.000 0.000 0.303 1 I C -0.781 175.371 176.117 0.058 0.000 1.044 1 I CA -0.260 61.037 61.300 -0.006 0.000 1.266 1 I CB 1.278 39.239 38.000 -0.065 0.000 1.447 1 I HN 0.742 nan 8.210 nan 0.000 0.593 2 Q N 2.398 122.251 119.800 0.088 0.000 2.295 2 Q HA 0.531 4.871 4.340 0.000 0.000 0.268 2 Q C -1.544 174.558 176.000 0.171 0.000 1.010 2 Q CA -0.903 55.006 55.803 0.177 0.000 0.856 2 Q CB 2.663 31.499 28.738 0.164 0.000 1.349 2 Q HN 0.592 nan 8.270 nan 0.000 0.412 3 R N 0.670 121.313 120.500 0.239 0.000 2.513 3 R HA 0.415 4.756 4.340 0.000 0.000 0.301 3 R C -0.586 175.805 176.300 0.151 0.000 0.968 3 R CA -0.430 55.774 56.100 0.174 0.000 0.872 3 R CB 2.061 32.460 30.300 0.164 0.000 1.177 3 R HN 0.466 nan 8.270 nan 0.000 0.444 4 T N 4.091 118.703 114.554 0.097 0.000 2.918 4 T HA 0.317 4.667 4.350 0.000 0.000 0.302 4 T C -2.089 172.611 174.700 0.001 0.000 1.045 4 T CA -1.571 60.547 62.100 0.031 0.000 1.114 4 T CB 0.526 69.426 68.868 0.053 0.000 0.965 4 T HN 0.325 nan 8.240 nan 0.000 0.540 5 P HA 0.283 nan 4.420 nan 0.000 0.279 5 P C -0.816 176.490 177.300 0.011 0.000 1.239 5 P CA -0.444 62.643 63.100 -0.023 0.000 0.789 5 P CB 0.744 32.292 31.700 -0.254 0.000 0.933 6 K N 2.620 123.055 120.400 0.058 0.000 2.118 6 K HA 0.592 4.912 4.320 0.000 0.000 0.264 6 K C 0.031 176.656 176.600 0.042 0.000 1.000 6 K CA -0.647 55.671 56.287 0.050 0.000 0.929 6 K CB 0.825 33.364 32.500 0.065 0.000 1.021 6 K HN 0.464 nan 8.250 nan 0.000 0.463 7 I N 1.731 122.339 120.570 0.063 0.000 2.619 7 I HA 0.212 4.382 4.170 0.000 0.000 0.292 7 I C -0.892 175.317 176.117 0.154 0.000 1.100 7 I CA -0.724 60.629 61.300 0.088 0.000 1.043 7 I CB 2.228 40.259 38.000 0.052 0.000 1.239 7 I HN 0.418 nan 8.210 nan 0.000 0.420 8 Q N 4.944 124.894 119.800 0.249 0.000 2.285 8 Q HA 0.569 4.909 4.340 0.000 0.000 0.269 8 Q C -1.508 174.778 176.000 0.476 0.000 1.030 8 Q CA -0.721 55.279 55.803 0.330 0.000 0.788 8 Q CB 3.606 32.531 28.738 0.313 0.000 1.266 8 Q HN 0.393 nan 8.270 nan 0.000 0.438 9 V N 3.885 124.059 119.914 0.434 0.000 2.459 9 V HA 0.650 4.770 4.120 0.000 0.000 0.295 9 V C -0.918 175.521 176.094 0.575 0.000 1.029 9 V CA -0.562 61.956 62.300 0.364 0.000 0.874 9 V CB 0.462 32.455 31.823 0.283 0.000 0.985 9 V HN 0.761 nan 8.190 nan 0.000 0.438 10 Y N 1.466 121.854 120.300 0.147 0.000 2.818 10 Y HA 0.760 5.310 4.550 0.000 0.000 0.341 10 Y C -0.417 175.449 175.900 -0.057 0.000 1.283 10 Y CA -1.278 56.953 58.100 0.219 0.000 1.075 10 Y CB 0.878 39.464 38.460 0.210 0.000 1.370 10 Y HN 0.570 nan 8.280 nan 0.000 0.448 11 S N 0.413 116.198 115.700 0.142 0.000 2.621 11 S HA 0.490 4.960 4.470 0.000 0.000 0.302 11 S C 0.632 175.294 174.600 0.102 0.000 1.093 11 S CA -0.529 57.669 58.200 -0.004 0.000 1.017 11 S CB 2.343 65.638 63.200 0.159 0.000 1.077 11 S HN 1.039 nan 8.310 nan 0.000 0.517 12 R N 0.558 121.054 120.500 -0.006 0.000 2.081 12 R HA -0.038 4.303 4.340 0.000 0.000 0.235 12 R C 0.107 176.248 176.300 -0.266 0.000 1.131 12 R CA 1.206 57.197 56.100 -0.181 0.000 0.960 12 R CB -0.181 29.898 30.300 -0.368 0.000 0.856 12 R HN 0.785 nan 8.270 nan 0.000 0.436 13 H N -0.315 118.846 119.070 0.151 0.000 2.710 13 H HA 0.313 4.869 4.556 0.000 0.000 0.361 13 H C -2.352 173.068 175.328 0.154 0.000 1.175 13 H CA -2.650 53.473 56.048 0.126 0.000 1.206 13 H CB 1.364 31.188 29.762 0.103 0.000 1.750 13 H HN 0.119 nan 8.280 nan 0.000 0.553 14 P HA 0.051 nan 4.420 nan 0.000 0.261 14 P C -0.181 177.244 177.300 0.208 0.000 1.203 14 P CA -0.105 63.119 63.100 0.208 0.000 0.767 14 P CB 0.023 31.809 31.700 0.144 0.000 0.785 15 A N 3.839 126.819 122.820 0.267 0.000 2.587 15 A HA 0.005 4.325 4.320 0.000 0.000 0.233 15 A C 0.476 178.147 177.584 0.145 0.000 1.049 15 A CA 0.552 52.749 52.037 0.267 0.000 0.754 15 A CB -0.326 18.946 19.000 0.453 0.000 0.977 15 A HN 0.673 nan 8.150 nan 0.000 0.509 16 E N 2.398 122.652 120.200 0.090 0.000 2.404 16 E HA 0.087 4.437 4.350 0.000 0.000 0.298 16 E C -1.127 175.479 176.600 0.010 0.000 0.908 16 E CA -0.708 55.718 56.400 0.044 0.000 0.808 16 E CB 0.506 30.223 29.700 0.027 0.000 1.380 16 E HN 0.818 nan 8.360 nan 0.000 0.392 17 N N 1.771 120.484 118.700 0.022 0.000 2.292 17 N HA -0.032 4.708 4.740 0.000 0.000 0.258 17 N C 1.036 176.536 175.510 -0.017 0.000 1.261 17 N CA 2.033 55.087 53.050 0.007 0.000 0.845 17 N CB 0.970 39.474 38.487 0.028 0.000 1.064 17 N HN 0.935 nan 8.380 nan 0.000 0.471 18 G N 1.511 110.287 108.800 -0.040 0.000 2.241 18 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 18 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 18 G C -0.069 174.793 174.900 -0.064 0.000 0.998 18 G CA 0.002 45.078 45.100 -0.041 0.000 0.621 18 G HN 0.550 nan 8.290 nan 0.000 0.519 19 K N 1.752 122.102 120.400 -0.082 0.000 2.235 19 K HA 0.550 4.870 4.320 0.000 0.000 0.266 19 K C 0.638 177.149 176.600 -0.148 0.000 0.980 19 K CA 0.155 56.389 56.287 -0.087 0.000 0.849 19 K CB 1.683 34.149 32.500 -0.056 0.000 1.098 19 K HN 0.451 nan 8.250 nan 0.000 0.445 20 S N 2.569 118.190 115.700 -0.133 0.000 2.558 20 S HA 0.058 4.528 4.470 0.000 0.000 0.288 20 S C 0.127 174.653 174.600 -0.122 0.000 1.318 20 S CA -0.292 57.801 58.200 -0.178 0.000 1.056 20 S CB 0.626 63.753 63.200 -0.121 0.000 0.853 20 S HN 0.703 nan 8.310 nan 0.000 0.505 21 N N 0.230 118.823 118.700 -0.178 0.000 3.574 21 N HA 0.563 5.304 4.740 0.000 0.000 0.340 21 N C -2.013 173.600 175.510 0.171 0.000 1.650 21 N CA -0.686 52.431 53.050 0.111 0.000 0.762 21 N CB 1.024 39.518 38.487 0.012 0.000 2.206 21 N HN 0.611 nan 8.380 nan 0.000 0.621 22 F N 1.083 121.214 119.950 0.302 0.000 2.585 22 F HA 0.421 4.948 4.527 0.000 0.000 0.319 22 F C -0.372 175.358 175.800 -0.116 0.000 1.165 22 F CA -0.665 57.429 58.000 0.157 0.000 0.949 22 F CB 1.532 40.556 39.000 0.040 0.000 1.218 22 F HN 0.202 nan 8.300 nan 0.000 0.453 23 L N 5.510 126.426 121.223 -0.512 0.000 2.265 23 L HA 0.509 4.849 4.340 0.000 0.000 0.288 23 L C -0.754 175.829 176.870 -0.479 0.000 1.058 23 L CA -0.030 54.222 54.840 -0.980 0.000 0.809 23 L CB 0.110 41.154 42.059 -1.692 0.000 1.179 23 L HN 0.447 nan 8.230 nan 0.000 0.429 24 N N 3.766 122.140 118.700 -0.543 0.000 2.370 24 N HA 0.433 5.173 4.740 0.000 0.000 0.303 24 N C -1.421 173.872 175.510 -0.363 0.000 1.103 24 N CA -0.364 52.411 53.050 -0.458 0.000 0.848 24 N CB 1.916 39.893 38.487 -0.850 0.000 1.235 24 N HN 0.630 nan 8.380 nan 0.000 0.496 25 c N 3.155 121.728 118.600 -0.046 0.000 2.547 25 c HA 0.373 4.943 4.570 0.000 0.000 0.327 25 c C -1.126 173.148 174.090 0.305 0.000 1.076 25 c CA -0.772 55.622 56.329 0.108 0.000 1.390 25 c CB -1.395 41.156 42.510 0.068 0.000 1.918 25 c HN 0.682 nan 8.230 nan 0.000 0.438 26 Y N 6.679 127.139 120.300 0.267 0.000 2.404 26 Y HA 0.558 5.108 4.550 0.000 0.000 0.344 26 Y C 0.014 176.079 175.900 0.275 0.000 0.970 26 Y CA -0.488 57.806 58.100 0.323 0.000 1.180 26 Y CB 1.108 39.808 38.460 0.401 0.000 1.138 26 Y HN 0.662 nan 8.280 nan 0.000 0.510 27 V N 3.866 123.740 119.914 -0.067 0.000 2.435 27 V HA 0.923 5.043 4.120 0.000 0.000 0.290 27 V C -0.474 175.602 176.094 -0.030 0.000 1.030 27 V CA -0.206 62.058 62.300 -0.059 0.000 0.881 27 V CB 0.775 32.561 31.823 -0.062 0.000 0.983 27 V HN 0.820 nan 8.190 nan 0.000 0.445 28 S N 1.985 117.702 115.700 0.027 0.000 2.671 28 S HA 0.864 5.334 4.470 0.000 0.000 0.277 28 S C 0.691 175.417 174.600 0.210 0.000 1.165 28 S CA -0.126 58.136 58.200 0.103 0.000 0.822 28 S CB 1.179 64.281 63.200 -0.164 0.000 1.150 28 S HN 2.579 nan 8.310 nan 0.000 0.479 29 G N 0.281 109.150 108.800 0.115 0.000 2.168 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 29 G C -0.214 174.777 174.900 0.152 0.000 0.997 29 G CA 0.734 45.895 45.100 0.100 0.000 0.708 29 G HN 1.533 nan 8.290 nan 0.000 0.520 30 F N -1.211 118.792 119.950 0.088 0.000 2.450 30 F HA 0.924 5.451 4.527 0.000 0.000 0.328 30 F C 0.146 176.128 175.800 0.303 0.000 1.068 30 F CA -1.840 56.183 58.000 0.038 0.000 1.007 30 F CB 1.446 40.295 39.000 -0.252 0.000 1.251 30 F HN 0.222 nan 8.300 nan 0.000 0.492 31 H N 0.701 120.036 119.070 0.442 0.000 3.153 31 H HA 0.249 4.805 4.556 0.000 0.000 0.323 31 H C -3.075 172.537 175.328 0.472 0.000 1.096 31 H CA -1.280 55.051 56.048 0.471 0.000 1.385 31 H CB 2.715 32.630 29.762 0.255 0.000 2.027 31 H HN 0.523 nan 8.280 nan 0.000 0.499 32 P HA -0.003 nan 4.420 nan 0.000 0.280 32 P C 0.717 178.105 177.300 0.147 0.000 1.278 32 P CA 0.107 63.288 63.100 0.134 0.000 0.787 32 P CB 0.798 32.560 31.700 0.103 0.000 1.163 33 S N -2.143 113.391 115.700 -0.278 0.000 2.428 33 S HA -0.103 4.368 4.470 0.000 0.000 0.230 33 S C 0.724 175.328 174.600 0.007 0.000 1.014 33 S CA 0.466 58.425 58.200 -0.401 0.000 0.957 33 S CB -1.117 61.426 63.200 -1.095 0.000 0.784 33 S HN 0.549 nan 8.310 nan 0.000 0.499 34 D N 1.238 121.615 120.400 -0.038 0.000 2.502 34 D HA 0.285 4.925 4.640 0.000 0.000 0.249 34 D C -0.499 175.792 176.300 -0.014 0.000 1.188 34 D CA 0.456 54.428 54.000 -0.046 0.000 0.890 34 D CB -0.057 40.693 40.800 -0.083 0.000 1.140 34 D HN 0.469 nan 8.370 nan 0.000 0.505 35 I N 2.080 122.621 120.570 -0.048 0.000 2.842 35 I HA 0.267 4.437 4.170 0.000 0.000 0.297 35 I C -1.408 174.618 176.117 -0.152 0.000 1.380 35 I CA -0.716 60.518 61.300 -0.111 0.000 1.018 35 I CB 1.752 39.558 38.000 -0.324 0.000 1.311 35 I HN 0.336 nan 8.210 nan 0.000 0.439 36 E N 5.813 125.906 120.200 -0.178 0.000 2.158 36 E HA 0.603 4.953 4.350 0.000 0.000 0.271 36 E C -1.513 174.908 176.600 -0.299 0.000 0.911 36 E CA -0.747 55.540 56.400 -0.188 0.000 0.767 36 E CB 2.772 32.397 29.700 -0.125 0.000 1.120 36 E HN 0.266 nan 8.360 nan 0.000 0.405 37 V N 3.375 123.024 119.914 -0.441 0.000 2.623 37 V HA 0.341 4.461 4.120 0.000 0.000 0.304 37 V C -0.801 175.038 176.094 -0.425 0.000 1.054 37 V CA -0.879 61.054 62.300 -0.611 0.000 0.882 37 V CB 2.054 33.083 31.823 -1.323 0.000 1.002 37 V HN 0.675 nan 8.190 nan 0.000 0.424 38 D N 3.463 123.717 120.400 -0.244 0.000 2.738 38 D HA 0.561 5.201 4.640 0.000 0.000 0.237 38 D C -1.195 175.057 176.300 -0.080 0.000 1.123 38 D CA -0.451 53.479 54.000 -0.118 0.000 0.856 38 D CB 2.999 43.753 40.800 -0.075 0.000 1.552 38 D HN 0.203 nan 8.370 nan 0.000 0.480 39 L N 1.872 123.073 121.223 -0.037 0.000 2.272 39 L HA 0.388 4.728 4.340 0.000 0.000 0.289 39 L C -0.243 176.629 176.870 0.003 0.000 1.032 39 L CA -0.306 54.520 54.840 -0.022 0.000 0.810 39 L CB 0.982 43.018 42.059 -0.039 0.000 1.205 39 L HN 0.178 nan 8.230 nan 0.000 0.422 40 L N 3.834 125.069 121.223 0.020 0.000 2.307 40 L HA 0.519 4.859 4.340 0.000 0.000 0.282 40 L C 0.178 177.048 176.870 0.001 0.000 1.051 40 L CA -0.614 54.232 54.840 0.009 0.000 0.804 40 L CB 1.247 43.306 42.059 -0.002 0.000 1.197 40 L HN 0.537 nan 8.230 nan 0.000 0.431 41 K N 3.998 124.352 120.400 -0.076 0.000 2.425 41 K HA 0.230 4.550 4.320 0.000 0.000 0.259 41 K C -0.327 176.133 176.600 -0.235 0.000 0.978 41 K CA -0.470 55.642 56.287 -0.292 0.000 0.883 41 K CB 0.542 32.937 32.500 -0.174 0.000 1.110 41 K HN 0.623 nan 8.250 nan 0.000 0.436 42 N N 3.353 121.892 118.700 -0.269 0.000 2.740 42 N HA -0.217 4.523 4.740 0.000 0.000 0.248 42 N C 0.555 176.017 175.510 -0.080 0.000 1.062 42 N CA 1.448 54.410 53.050 -0.146 0.000 0.704 42 N CB -1.079 37.330 38.487 -0.131 0.000 0.968 42 N HN 1.125 nan 8.380 nan 0.000 0.547 43 G N -0.999 107.764 108.800 -0.062 0.000 2.284 43 G HA2 -0.328 3.632 3.960 0.000 0.000 0.247 43 G HA3 -0.328 3.632 3.960 0.000 0.000 0.247 43 G C -0.121 174.759 174.900 -0.032 0.000 1.012 43 G CA 0.710 45.789 45.100 -0.035 0.000 0.618 43 G HN 0.557 nan 8.290 nan 0.000 0.521 44 E N 1.108 121.284 120.200 -0.040 0.000 2.231 44 E HA 0.498 4.848 4.350 0.000 0.000 0.277 44 E C 0.663 177.248 176.600 -0.025 0.000 0.999 44 E CA -0.850 55.533 56.400 -0.029 0.000 0.827 44 E CB 0.916 30.599 29.700 -0.028 0.000 1.101 44 E HN 0.644 nan 8.360 nan 0.000 0.393 45 R N 2.689 123.179 120.500 -0.018 0.000 2.594 45 R HA 0.305 4.646 4.340 0.000 0.000 0.272 45 R C -0.372 175.925 176.300 -0.005 0.000 1.074 45 R CA -0.286 55.806 56.100 -0.012 0.000 1.105 45 R CB 0.368 30.659 30.300 -0.015 0.000 1.008 45 R HN 0.419 nan 8.270 nan 0.000 0.472 46 I N 1.335 121.906 120.570 0.002 0.000 2.566 46 I HA 0.118 4.288 4.170 0.000 0.000 0.303 46 I C 0.734 176.853 176.117 0.003 0.000 0.983 46 I CA -0.406 60.898 61.300 0.008 0.000 1.235 46 I CB 1.751 39.760 38.000 0.015 0.000 1.386 46 I HN 0.794 nan 8.210 nan 0.000 0.494 47 E N 2.379 122.579 120.200 0.001 0.000 2.511 47 E HA 0.011 4.361 4.350 0.000 0.000 0.209 47 E C 1.068 177.662 176.600 -0.009 0.000 0.986 47 E CA 0.320 56.720 56.400 0.000 0.000 0.974 47 E CB 0.237 29.937 29.700 0.000 0.000 1.030 47 E HN 0.344 nan 8.360 nan 0.000 0.490 48 K N 0.368 120.758 120.400 -0.016 0.000 2.589 48 K HA 0.160 4.480 4.320 0.000 0.000 0.204 48 K C -0.729 175.832 176.600 -0.065 0.000 1.029 48 K CA -0.025 56.243 56.287 -0.033 0.000 1.177 48 K CB -0.320 32.164 32.500 -0.026 0.000 0.902 48 K HN -0.059 nan 8.250 nan 0.000 0.501 49 V N 1.245 121.128 119.914 -0.053 0.000 2.649 49 V HA 0.203 4.323 4.120 0.000 0.000 0.292 49 V C 0.306 176.313 176.094 -0.146 0.000 1.055 49 V CA -0.219 62.035 62.300 -0.077 0.000 1.023 49 V CB 1.292 33.133 31.823 0.030 0.000 0.992 49 V HN 0.315 nan 8.190 nan 0.000 0.480 50 E N 2.669 122.654 120.200 -0.360 0.000 2.410 50 E HA 0.639 4.989 4.350 0.000 0.000 0.269 50 E C -1.286 174.982 176.600 -0.554 0.000 0.937 50 E CA -0.828 55.264 56.400 -0.514 0.000 0.793 50 E CB 2.586 31.840 29.700 -0.744 0.000 1.314 50 E HN 0.949 nan 8.360 nan 0.000 0.447 51 H N -1.760 117.043 119.070 -0.446 0.000 3.037 51 H HA 0.397 4.953 4.556 0.000 0.000 0.355 51 H C -0.919 174.382 175.328 -0.046 0.000 1.263 51 H CA -0.944 54.878 56.048 -0.376 0.000 1.129 51 H CB 1.105 30.221 29.762 -1.077 0.000 1.861 51 H HN 0.554 nan 8.280 nan 0.000 0.546 52 S N 1.216 117.035 115.700 0.198 0.000 2.608 52 S HA 0.080 4.550 4.470 0.000 0.000 0.261 52 S C -0.087 174.599 174.600 0.144 0.000 1.314 52 S CA -0.737 57.553 58.200 0.150 0.000 0.992 52 S CB 0.657 63.963 63.200 0.176 0.000 0.935 52 S HN 0.596 nan 8.310 nan 0.000 0.564 53 D N 0.748 121.197 120.400 0.082 0.000 2.382 53 D HA 0.161 4.801 4.640 0.000 0.000 0.245 53 D C 0.096 176.431 176.300 0.059 0.000 1.120 53 D CA -0.318 53.724 54.000 0.071 0.000 0.890 53 D CB 0.575 41.393 40.800 0.029 0.000 1.201 53 D HN 0.455 nan 8.370 nan 0.000 0.433 54 L N 2.120 123.382 121.223 0.064 0.000 2.601 54 L HA 0.024 4.364 4.340 0.000 0.000 0.277 54 L C 0.151 177.006 176.870 -0.026 0.000 1.219 54 L CA 1.053 55.910 54.840 0.028 0.000 0.915 54 L CB 0.175 42.249 42.059 0.025 0.000 1.160 54 L HN 0.250 nan 8.230 nan 0.000 0.494 55 S N 3.762 119.333 115.700 -0.214 0.000 2.685 55 S HA 0.885 5.356 4.470 0.000 0.000 0.282 55 S C -1.144 173.138 174.600 -0.529 0.000 1.159 55 S CA -0.508 57.423 58.200 -0.448 0.000 0.833 55 S CB 0.938 63.777 63.200 -0.603 0.000 1.151 55 S HN 0.520 nan 8.310 nan 0.000 0.485 56 F N -0.617 119.135 119.950 -0.330 0.000 2.643 56 F HA 0.828 5.355 4.527 0.000 0.000 0.314 56 F C -0.154 175.713 175.800 0.111 0.000 1.096 56 F CA -0.940 56.950 58.000 -0.185 0.000 0.953 56 F CB 0.805 39.594 39.000 -0.352 0.000 1.345 56 F HN 0.383 nan 8.300 nan 0.000 0.468 57 S N 0.457 116.378 115.700 0.369 0.000 2.686 57 S HA 0.241 4.711 4.470 0.000 0.000 0.270 57 S C 1.110 175.716 174.600 0.009 0.000 1.194 57 S CA -0.630 57.676 58.200 0.176 0.000 0.990 57 S CB 1.234 64.498 63.200 0.106 0.000 1.029 57 S HN 0.832 nan 8.310 nan 0.000 0.560 58 K N 0.806 121.136 120.400 -0.116 0.000 2.152 58 K HA -0.182 4.138 4.320 0.000 0.000 0.206 58 K C 0.668 176.994 176.600 -0.456 0.000 1.048 58 K CA 1.879 57.990 56.287 -0.293 0.000 0.933 58 K CB -0.326 32.059 32.500 -0.191 0.000 0.721 58 K HN 0.666 nan 8.250 nan 0.000 0.447 59 D N -1.946 118.311 120.400 -0.240 0.000 2.324 59 D HA -0.099 4.541 4.640 0.000 0.000 0.235 59 D C -0.277 175.996 176.300 -0.045 0.000 1.095 59 D CA 0.038 53.949 54.000 -0.148 0.000 0.871 59 D CB -0.543 40.240 40.800 -0.029 0.000 0.906 59 D HN 0.471 nan 8.370 nan 0.000 0.522 60 W N 0.029 121.272 121.300 -0.095 0.000 2.062 60 W HA -0.295 4.365 4.660 0.000 0.000 0.257 60 W C 0.217 176.493 176.519 -0.404 0.000 1.024 60 W CA 0.460 57.607 57.345 -0.330 0.000 0.471 60 W CB -2.511 26.720 29.460 -0.383 0.000 2.039 60 W HN 0.202 nan 8.180 nan 0.000 1.321 61 S N 0.526 116.202 115.700 -0.040 0.000 2.565 61 S HA 0.606 5.076 4.470 0.000 0.000 0.276 61 S C -0.125 174.348 174.600 -0.211 0.000 1.326 61 S CA -0.715 57.432 58.200 -0.089 0.000 1.045 61 S CB 0.844 64.052 63.200 0.015 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.680 121.461 119.950 -0.281 0.000 2.378 62 F HA 0.562 5.089 4.527 0.000 0.000 0.319 62 F C 0.256 175.706 175.800 -0.583 0.000 1.155 62 F CA -0.530 57.154 58.000 -0.526 0.000 1.157 62 F CB 0.653 39.109 39.000 -0.906 0.000 1.252 62 F HN 0.770 nan 8.300 nan 0.000 0.550 63 Y N -0.642 119.621 120.300 -0.062 0.000 2.519 63 Y HA 0.807 5.357 4.550 0.000 0.000 0.336 63 Y C -2.095 173.946 175.900 0.235 0.000 1.089 63 Y CA -1.854 56.277 58.100 0.052 0.000 1.025 63 Y CB 0.968 39.440 38.460 0.020 0.000 1.318 63 Y HN 0.480 nan 8.280 nan 0.000 0.452 64 L N 3.618 125.120 121.223 0.466 0.000 2.465 64 L HA 0.579 4.919 4.340 0.000 0.000 0.257 64 L C -1.710 175.474 176.870 0.523 0.000 0.988 64 L CA -1.161 53.946 54.840 0.445 0.000 0.827 64 L CB 2.664 44.983 42.059 0.433 0.000 1.397 64 L HN 0.746 nan 8.230 nan 0.000 0.410 65 L N 1.815 123.327 121.223 0.483 0.000 2.319 65 L HA 0.531 4.871 4.340 0.000 0.000 0.281 65 L C -1.490 175.627 176.870 0.412 0.000 1.005 65 L CA 0.025 55.171 54.840 0.510 0.000 0.828 65 L CB 0.834 43.130 42.059 0.396 0.000 1.227 65 L HN 0.261 nan 8.230 nan 0.000 0.415 66 Y N 5.792 126.278 120.300 0.310 0.000 2.330 66 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 66 Y C -0.478 175.558 175.900 0.227 0.000 1.036 66 Y CA -0.095 58.140 58.100 0.225 0.000 1.125 66 Y CB 1.191 39.702 38.460 0.085 0.000 1.194 66 Y HN 0.613 nan 8.280 nan 0.000 0.469 67 Y N -0.577 119.783 120.300 0.099 0.000 2.625 67 Y HA 0.816 5.366 4.550 0.000 0.000 0.338 67 Y C -0.936 174.996 175.900 0.053 0.000 1.123 67 Y CA -1.555 56.565 58.100 0.034 0.000 1.046 67 Y CB 1.818 40.302 38.460 0.040 0.000 1.299 67 Y HN 0.484 nan 8.280 nan 0.000 0.464 68 T N 0.619 115.225 114.554 0.087 0.000 3.047 68 T HA 0.239 4.590 4.350 0.000 0.000 0.340 68 T C -1.646 172.988 174.700 -0.110 0.000 1.421 68 T CA -0.649 61.437 62.100 -0.023 0.000 1.090 68 T CB 1.549 70.353 68.868 -0.107 0.000 1.292 68 T HN 0.939 nan 8.240 nan 0.000 0.480 69 E N 2.252 122.282 120.200 -0.284 0.000 2.398 69 E HA 0.551 4.901 4.350 0.000 0.000 0.263 69 E C -0.682 175.836 176.600 -0.136 0.000 1.046 69 E CA -0.238 55.764 56.400 -0.664 0.000 0.908 69 E CB 0.395 29.692 29.700 -0.671 0.000 0.963 69 E HN 0.461 nan 8.360 nan 0.000 0.431 70 F N -0.559 119.134 119.950 -0.427 0.000 2.900 70 F HA 0.385 4.912 4.527 0.000 0.000 0.321 70 F C -1.751 173.916 175.800 -0.221 0.000 1.160 70 F CA -1.143 56.698 58.000 -0.265 0.000 0.890 70 F CB 1.060 39.880 39.000 -0.301 0.000 1.334 70 F HN 0.157 nan 8.300 nan 0.000 0.459 71 T N 3.888 118.141 114.554 -0.502 0.000 2.892 71 T HA 0.472 4.822 4.350 0.000 0.000 0.311 71 T C -2.926 171.460 174.700 -0.522 0.000 1.033 71 T CA -1.129 60.640 62.100 -0.551 0.000 0.991 71 T CB 1.452 70.192 68.868 -0.213 0.000 0.981 71 T HN 0.526 nan 8.240 nan 0.000 0.457 72 P HA 0.177 nan 4.420 nan 0.000 0.267 72 P C -0.150 177.163 177.300 0.021 0.000 1.205 72 P CA -0.011 62.952 63.100 -0.229 0.000 0.765 72 P CB 0.650 32.292 31.700 -0.096 0.000 0.828 73 T N -1.113 113.548 114.554 0.179 0.000 2.858 73 T HA 0.298 4.648 4.350 0.000 0.000 0.285 73 T C 0.925 175.716 174.700 0.152 0.000 1.052 73 T CA -0.465 61.715 62.100 0.133 0.000 1.009 73 T CB 1.763 70.705 68.868 0.123 0.000 1.241 73 T HN 0.249 nan 8.240 nan 0.000 0.542 74 E N 0.379 120.637 120.200 0.097 0.000 2.216 74 E HA -0.009 4.341 4.350 0.000 0.000 0.192 74 E C 1.758 178.405 176.600 0.078 0.000 0.988 74 E CA 1.071 57.518 56.400 0.077 0.000 0.834 74 E CB -0.027 29.701 29.700 0.047 0.000 0.772 74 E HN 0.604 nan 8.360 nan 0.000 0.479 75 K N -0.053 120.394 120.400 0.079 0.000 2.335 75 K HA 0.080 4.400 4.320 0.000 0.000 0.195 75 K C -0.300 176.339 176.600 0.065 0.000 1.058 75 K CA 0.161 56.484 56.287 0.059 0.000 0.988 75 K CB -0.182 32.341 32.500 0.038 0.000 0.880 75 K HN -0.017 nan 8.250 nan 0.000 0.513 76 D N 3.001 123.466 120.400 0.107 0.000 2.390 76 D HA 0.103 4.743 4.640 0.000 0.000 0.249 76 D C -0.323 176.038 176.300 0.101 0.000 1.144 76 D CA 0.426 54.463 54.000 0.061 0.000 0.880 76 D CB 1.039 41.929 40.800 0.151 0.000 1.182 76 D HN 0.092 nan 8.370 nan 0.000 0.451 77 E N 1.946 122.087 120.200 -0.098 0.000 2.179 77 E HA 0.360 4.710 4.350 0.000 0.000 0.275 77 E C -0.692 175.813 176.600 -0.159 0.000 0.945 77 E CA -0.610 55.805 56.400 0.025 0.000 0.792 77 E CB 1.497 31.207 29.700 0.017 0.000 1.125 77 E HN 0.336 nan 8.360 nan 0.000 0.397 78 Y N -0.139 120.309 120.300 0.248 0.000 2.576 78 Y HA 0.731 5.281 4.550 0.000 0.000 0.346 78 Y C 0.221 176.232 175.900 0.185 0.000 1.018 78 Y CA -0.798 57.414 58.100 0.188 0.000 1.050 78 Y CB 2.184 40.742 38.460 0.163 0.000 1.280 78 Y HN 0.640 nan 8.280 nan 0.000 0.474 79 A N -0.113 122.860 122.820 0.255 0.000 2.467 79 A HA 0.687 5.007 4.320 0.000 0.000 0.301 79 A C -1.999 175.638 177.584 0.089 0.000 1.126 79 A CA -0.718 51.423 52.037 0.175 0.000 0.632 79 A CB 0.990 20.064 19.000 0.123 0.000 1.331 79 A HN 0.865 nan 8.150 nan 0.000 0.482 80 c N 0.395 119.031 118.600 0.060 0.000 2.396 80 c HA 0.814 5.384 4.570 0.000 0.000 0.321 80 c C -0.163 173.915 174.090 -0.020 0.000 1.233 80 c CA -0.463 55.869 56.329 0.004 0.000 1.440 80 c CB 0.571 43.086 42.510 0.007 0.000 2.110 80 c HN 0.867 nan 8.230 nan 0.000 0.473 81 R N 4.961 125.427 120.500 -0.057 0.000 2.246 81 R HA 0.715 5.055 4.340 0.000 0.000 0.332 81 R C -1.592 174.638 176.300 -0.117 0.000 0.974 81 R CA -0.243 55.817 56.100 -0.066 0.000 0.837 81 R CB 0.980 31.246 30.300 -0.056 0.000 1.145 81 R HN 0.653 nan 8.270 nan 0.000 0.467 82 V N 4.749 124.598 119.914 -0.109 0.000 2.495 82 V HA 0.376 4.496 4.120 0.000 0.000 0.298 82 V C -0.404 175.627 176.094 -0.105 0.000 1.031 82 V CA -0.950 61.259 62.300 -0.151 0.000 0.871 82 V CB 1.696 33.421 31.823 -0.164 0.000 0.988 82 V HN 0.731 nan 8.190 nan 0.000 0.432 83 N N 2.711 121.344 118.700 -0.111 0.000 2.284 83 N HA 0.490 5.230 4.740 0.000 0.000 0.300 83 N C -1.453 174.044 175.510 -0.022 0.000 1.047 83 N CA -0.369 52.645 53.050 -0.060 0.000 0.821 83 N CB 1.883 40.329 38.487 -0.068 0.000 1.337 83 N HN 0.921 nan 8.380 nan 0.000 0.482 84 H N 1.782 120.786 119.070 -0.109 0.000 3.046 84 H HA 0.130 4.686 4.556 0.000 0.000 0.361 84 H C 0.369 175.672 175.328 -0.043 0.000 1.235 84 H CA -0.461 55.527 56.048 -0.099 0.000 1.146 84 H CB 1.909 31.597 29.762 -0.123 0.000 1.859 84 H HN 0.262 nan 8.280 nan 0.000 0.548 85 V N 3.134 122.715 119.914 -0.555 0.000 2.370 85 V HA -0.260 3.860 4.120 0.000 0.000 0.252 85 V C 2.135 178.197 176.094 -0.053 0.000 1.068 85 V CA 3.326 65.459 62.300 -0.278 0.000 1.061 85 V CB -0.667 30.966 31.823 -0.316 0.000 0.656 85 V HN 0.923 nan 8.190 nan 0.000 0.455 86 T N -2.149 112.487 114.554 0.138 0.000 3.160 86 T HA 0.141 4.491 4.350 0.000 0.000 0.257 86 T C 0.536 175.310 174.700 0.123 0.000 1.147 86 T CA 0.257 62.469 62.100 0.186 0.000 1.064 86 T CB -0.479 68.559 68.868 0.284 0.000 0.949 86 T HN 0.388 nan 8.240 nan 0.000 0.526 87 L N 2.208 123.492 121.223 0.102 0.000 2.296 87 L HA 0.409 4.749 4.340 0.000 0.000 0.286 87 L C 1.459 178.343 176.870 0.023 0.000 1.023 87 L CA -0.673 54.201 54.840 0.056 0.000 0.812 87 L CB 1.860 43.950 42.059 0.051 0.000 1.223 87 L HN 0.206 nan 8.230 nan 0.000 0.421 88 S N 1.478 117.189 115.700 0.018 0.000 2.446 88 S HA -0.029 4.441 4.470 0.000 0.000 0.225 88 S C 0.467 175.068 174.600 0.001 0.000 1.016 88 S CA 0.061 58.265 58.200 0.007 0.000 0.943 88 S CB 0.128 63.333 63.200 0.009 0.000 0.786 88 S HN 0.649 nan 8.310 nan 0.000 0.508 89 Q N 1.469 121.270 119.800 0.003 0.000 2.305 89 Q HA 0.538 4.878 4.340 0.000 0.000 0.271 89 Q C -3.262 172.735 176.000 -0.006 0.000 1.046 89 Q CA -2.118 53.683 55.803 -0.003 0.000 0.798 89 Q CB 1.859 30.597 28.738 0.000 0.000 1.286 89 Q HN -0.000 nan 8.270 nan 0.000 0.435 90 P HA -0.039 nan 4.420 nan 0.000 0.260 90 P C -1.321 175.969 177.300 -0.018 0.000 1.185 90 P CA 0.230 63.316 63.100 -0.023 0.000 0.763 90 P CB 0.373 32.055 31.700 -0.030 0.000 0.776 91 K N 4.355 124.743 120.400 -0.021 0.000 2.234 91 K HA 0.320 4.640 4.320 0.000 0.000 0.282 91 K C -0.521 176.071 176.600 -0.013 0.000 1.039 91 K CA -0.450 55.830 56.287 -0.012 0.000 0.928 91 K CB 0.426 32.920 32.500 -0.009 0.000 1.039 91 K HN 0.321 nan 8.250 nan 0.000 0.470 92 I N 4.702 125.274 120.570 0.002 0.000 2.474 92 I HA 0.278 4.448 4.170 0.000 0.000 0.294 92 I C -0.619 175.517 176.117 0.033 0.000 1.005 92 I CA -0.945 60.363 61.300 0.012 0.000 1.113 92 I CB 1.670 39.679 38.000 0.015 0.000 1.289 92 I HN 0.324 nan 8.210 nan 0.000 0.436 93 V N 6.286 126.230 119.914 0.051 0.000 2.419 93 V HA 0.285 4.405 4.120 0.000 0.000 0.287 93 V C 0.234 176.400 176.094 0.120 0.000 1.017 93 V CA -1.050 61.298 62.300 0.080 0.000 0.844 93 V CB 1.466 33.342 31.823 0.089 0.000 1.011 93 V HN 0.650 nan 8.190 nan 0.000 0.429 94 K N 2.804 123.276 120.400 0.120 0.000 2.355 94 K HA 0.112 4.432 4.320 0.000 0.000 0.270 94 K C -0.360 176.385 176.600 0.242 0.000 1.003 94 K CA -0.298 56.088 56.287 0.165 0.000 0.957 94 K CB 1.022 33.591 32.500 0.115 0.000 0.939 94 K HN 0.660 nan 8.250 nan 0.000 0.482 95 W N 4.138 125.506 121.300 0.114 0.000 2.345 95 W HA 0.059 4.719 4.660 0.000 0.000 0.308 95 W C -0.562 176.031 176.519 0.124 0.000 1.273 95 W CA -0.300 57.119 57.345 0.123 0.000 1.243 95 W CB 0.382 29.921 29.460 0.131 0.000 1.260 95 W HN 0.424 nan 8.180 nan 0.000 0.509 96 D N 5.456 125.691 120.400 -0.276 0.000 2.303 96 D HA 0.206 4.846 4.640 0.000 0.000 0.236 96 D C 1.154 177.067 176.300 -0.644 0.000 1.068 96 D CA -0.299 53.459 54.000 -0.402 0.000 0.830 96 D CB 1.293 42.018 40.800 -0.124 0.000 1.109 96 D HN 0.565 nan 8.370 nan 0.000 0.496 97 R N 2.240 122.273 120.500 -0.778 0.000 2.152 97 R HA -0.141 4.199 4.340 0.000 0.000 0.232 97 R C 0.443 176.664 176.300 -0.132 0.000 1.117 97 R CA 0.956 56.742 56.100 -0.523 0.000 0.981 97 R CB 0.112 30.161 30.300 -0.419 0.000 0.870 97 R HN 0.384 nan 8.270 nan 0.000 0.451 98 D N -0.128 120.203 120.400 -0.114 0.000 2.706 98 D HA 0.209 4.849 4.640 0.000 0.000 0.236 98 D C -0.268 176.033 176.300 0.002 0.000 1.231 98 D CA 0.122 54.104 54.000 -0.030 0.000 0.828 98 D CB 0.312 41.091 40.800 -0.035 0.000 1.015 98 D HN -0.013 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.340 55.300 0.067 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411