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 1i4f_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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 I N 0.169 120.729 120.570 -0.017 0.000 2.471 1 I HA 0.363 4.534 4.170 0.001 0.000 0.286 1 I C -0.964 175.188 176.117 0.059 0.000 1.079 1 I CA 0.028 61.320 61.300 -0.013 0.000 1.398 1 I CB 0.682 38.627 38.000 -0.092 0.000 1.403 1 I HN 0.572 nan 8.210 nan 0.000 0.530 2 Q N 6.895 126.755 119.800 0.099 0.000 2.321 2 Q HA 0.590 4.931 4.340 0.001 0.000 0.270 2 Q C -1.208 174.905 176.000 0.188 0.000 1.032 2 Q CA -0.821 55.093 55.803 0.185 0.000 0.784 2 Q CB 2.841 31.672 28.738 0.156 0.000 1.264 2 Q HN 0.706 nan 8.270 nan 0.000 0.448 3 R N 0.887 121.550 120.500 0.271 0.000 2.561 3 R HA 0.415 4.756 4.340 0.001 0.000 0.297 3 R C -0.595 175.834 176.300 0.215 0.000 0.969 3 R CA -0.545 55.680 56.100 0.209 0.000 0.879 3 R CB 2.312 32.722 30.300 0.185 0.000 1.178 3 R HN 0.405 nan 8.270 nan 0.000 0.445 4 T N 3.763 118.398 114.554 0.134 0.000 2.910 4 T HA 0.302 4.653 4.350 0.001 0.000 0.293 4 T C -2.162 172.548 174.700 0.017 0.000 1.015 4 T CA -1.696 60.443 62.100 0.065 0.000 1.094 4 T CB 0.743 69.656 68.868 0.074 0.000 0.968 4 T HN 0.320 nan 8.240 nan 0.000 0.521 5 P HA 0.252 nan 4.420 nan 0.000 0.275 5 P C -0.892 176.412 177.300 0.006 0.000 1.227 5 P CA -0.366 62.720 63.100 -0.023 0.000 0.781 5 P CB 0.592 32.144 31.700 -0.246 0.000 0.906 6 K N 2.659 123.086 120.400 0.046 0.000 2.174 6 K HA 0.534 4.855 4.320 0.001 0.000 0.275 6 K C 0.006 176.615 176.600 0.016 0.000 1.015 6 K CA -0.446 55.859 56.287 0.030 0.000 0.933 6 K CB 0.653 33.173 32.500 0.033 0.000 1.025 6 K HN 0.440 nan 8.250 nan 0.000 0.463 7 I N 2.380 122.972 120.570 0.038 0.000 2.499 7 I HA 0.185 4.356 4.170 0.001 0.000 0.288 7 I C -0.692 175.505 176.117 0.133 0.000 1.048 7 I CA -0.715 60.623 61.300 0.063 0.000 1.062 7 I CB 1.999 40.020 38.000 0.036 0.000 1.238 7 I HN 0.417 nan 8.210 nan 0.000 0.426 8 Q N 5.312 125.250 119.800 0.230 0.000 2.340 8 Q HA 0.669 5.010 4.340 0.001 0.000 0.268 8 Q C -1.377 174.894 176.000 0.451 0.000 1.031 8 Q CA -0.890 55.110 55.803 0.328 0.000 0.804 8 Q CB 3.587 32.522 28.738 0.328 0.000 1.286 8 Q HN 0.391 nan 8.270 nan 0.000 0.448 9 V N 3.549 123.716 119.914 0.423 0.000 2.444 9 V HA 0.614 4.734 4.120 0.001 0.000 0.294 9 V C -1.121 175.267 176.094 0.490 0.000 1.022 9 V CA -0.750 61.743 62.300 0.322 0.000 0.850 9 V CB 0.454 32.408 31.823 0.219 0.000 0.992 9 V HN 0.764 nan 8.190 nan 0.000 0.426 10 Y N 1.677 122.064 120.300 0.145 0.000 2.677 10 Y HA 0.775 5.328 4.550 0.004 0.000 0.334 10 Y C -0.352 175.553 175.900 0.008 0.000 1.196 10 Y CA -1.278 56.957 58.100 0.226 0.000 1.059 10 Y CB 0.942 39.516 38.460 0.188 0.000 1.315 10 Y HN 0.560 nan 8.280 nan 0.000 0.455 11 S N 0.983 116.818 115.700 0.225 0.000 2.651 11 S HA 0.458 4.929 4.470 0.001 0.000 0.291 11 S C 0.749 175.432 174.600 0.139 0.000 1.141 11 S CA -0.564 57.676 58.200 0.067 0.000 1.027 11 S CB 2.183 65.554 63.200 0.285 0.000 1.043 11 S HN 1.019 nan 8.310 nan 0.000 0.530 12 R N 0.452 120.973 120.500 0.034 0.000 2.092 12 R HA -0.011 4.330 4.340 0.001 0.000 0.231 12 R C -0.103 176.040 176.300 -0.261 0.000 1.119 12 R CA 1.248 57.257 56.100 -0.151 0.000 0.970 12 R CB -0.176 29.929 30.300 -0.324 0.000 0.864 12 R HN 0.855 nan 8.270 nan 0.000 0.440 13 H N -1.164 118.024 119.070 0.197 0.000 2.797 13 H HA 0.383 4.941 4.556 0.002 0.000 0.362 13 H C -2.434 173.002 175.328 0.180 0.000 1.183 13 H CA -2.582 53.561 56.048 0.159 0.000 1.197 13 H CB 1.509 31.352 29.762 0.134 0.000 1.835 13 H HN 0.008 nan 8.280 nan 0.000 0.567 14 P HA 0.063 nan 4.420 nan 0.000 0.265 14 P C -0.867 176.563 177.300 0.215 0.000 1.193 14 P CA -0.053 63.177 63.100 0.216 0.000 0.765 14 P CB 0.369 32.155 31.700 0.144 0.000 0.823 15 A N 3.590 126.560 122.820 0.250 0.000 2.450 15 A HA 0.280 4.600 4.320 0.001 0.000 0.255 15 A C 0.160 177.819 177.584 0.125 0.000 1.096 15 A CA 0.137 52.321 52.037 0.246 0.000 0.778 15 A CB -0.104 19.129 19.000 0.390 0.000 1.031 15 A HN 0.450 nan 8.150 nan 0.000 0.494 16 E N 2.601 122.841 120.200 0.067 0.000 2.260 16 E HA 0.179 4.530 4.350 0.001 0.000 0.266 16 E C -1.096 175.505 176.600 0.002 0.000 0.887 16 E CA -0.878 55.541 56.400 0.030 0.000 0.777 16 E CB 1.223 30.931 29.700 0.013 0.000 1.205 16 E HN 0.679 nan 8.360 nan 0.000 0.414 17 N N 0.715 119.425 118.700 0.017 0.000 2.412 17 N HA 0.065 4.806 4.740 0.001 0.000 0.254 17 N C 1.212 176.712 175.510 -0.018 0.000 1.232 17 N CA 1.491 54.546 53.050 0.008 0.000 0.880 17 N CB 0.734 39.237 38.487 0.027 0.000 1.076 17 N HN 0.865 nan 8.380 nan 0.000 0.458 18 G N 0.774 109.552 108.800 -0.037 0.000 2.179 18 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 18 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 18 G C -0.151 174.708 174.900 -0.068 0.000 0.977 18 G CA 0.260 45.334 45.100 -0.044 0.000 0.641 18 G HN 0.485 nan 8.290 nan 0.000 0.533 19 K N 0.812 121.155 120.400 -0.094 0.000 2.244 19 K HA 0.597 4.918 4.320 0.001 0.000 0.260 19 K C 0.221 176.716 176.600 -0.175 0.000 0.951 19 K CA -0.494 55.731 56.287 -0.104 0.000 0.826 19 K CB 1.747 34.204 32.500 -0.072 0.000 1.108 19 K HN 0.146 nan 8.250 nan 0.000 0.433 20 S N 2.399 118.001 115.700 -0.163 0.000 2.560 20 S HA 0.104 4.575 4.470 0.001 0.000 0.284 20 S C 0.072 174.545 174.600 -0.211 0.000 1.327 20 S CA 0.170 58.237 58.200 -0.221 0.000 1.055 20 S CB 0.077 63.173 63.200 -0.172 0.000 0.868 20 S HN 0.660 nan 8.310 nan 0.000 0.506 21 N N 1.291 119.808 118.700 -0.304 0.000 3.364 21 N HA 0.484 5.225 4.740 0.001 0.000 0.294 21 N C -2.129 173.262 175.510 -0.198 0.000 1.562 21 N CA -0.557 52.444 53.050 -0.081 0.000 0.862 21 N CB 0.662 39.104 38.487 -0.076 0.000 1.691 21 N HN 0.495 nan 8.380 nan 0.000 0.572 22 F N 0.820 120.939 119.950 0.282 0.000 2.547 22 F HA 0.513 5.041 4.527 0.001 0.000 0.316 22 F C -0.231 175.520 175.800 -0.082 0.000 1.121 22 F CA -0.754 57.338 58.000 0.153 0.000 0.911 22 F CB 1.662 40.678 39.000 0.027 0.000 1.179 22 F HN 0.198 nan 8.300 nan 0.000 0.443 23 L N 4.642 125.642 121.223 -0.372 0.000 2.282 23 L HA 0.557 4.898 4.340 0.001 0.000 0.288 23 L C -0.937 175.662 176.870 -0.451 0.000 1.033 23 L CA -0.268 54.053 54.840 -0.866 0.000 0.807 23 L CB 0.499 41.587 42.059 -1.619 0.000 1.209 23 L HN 0.473 nan 8.230 nan 0.000 0.423 24 N N 3.457 121.835 118.700 -0.538 0.000 2.314 24 N HA 0.448 5.188 4.740 0.001 0.000 0.304 24 N C -1.462 173.826 175.510 -0.370 0.000 1.073 24 N CA -0.325 52.450 53.050 -0.458 0.000 0.822 24 N CB 1.978 39.927 38.487 -0.897 0.000 1.280 24 N HN 0.624 nan 8.380 nan 0.000 0.489 25 c N 3.372 121.939 118.600 -0.056 0.000 2.356 25 c HA 0.417 4.988 4.570 0.001 0.000 0.324 25 c C -1.100 173.170 174.090 0.301 0.000 1.167 25 c CA -0.755 55.626 56.329 0.087 0.000 1.420 25 c CB -1.269 41.269 42.510 0.046 0.000 2.036 25 c HN 0.668 nan 8.230 nan 0.000 0.435 26 Y N 5.944 126.393 120.300 0.250 0.000 2.353 26 Y HA 0.647 5.197 4.550 -0.001 0.000 0.340 26 Y C -0.484 175.573 175.900 0.263 0.000 0.972 26 Y CA -0.433 57.852 58.100 0.309 0.000 1.157 26 Y CB 1.047 39.740 38.460 0.389 0.000 1.157 26 Y HN 0.530 nan 8.280 nan 0.000 0.495 27 V N 6.438 126.350 119.914 -0.003 0.000 2.459 27 V HA 0.696 4.817 4.120 0.001 0.000 0.295 27 V C -0.494 175.601 176.094 0.003 0.000 1.029 27 V CA -0.317 61.967 62.300 -0.026 0.000 0.874 27 V CB 1.283 33.088 31.823 -0.030 0.000 0.985 27 V HN 0.860 nan 8.190 nan 0.000 0.438 28 S N 2.034 117.761 115.700 0.045 0.000 2.625 28 S HA 0.790 5.260 4.470 0.001 0.000 0.271 28 S C 0.477 175.184 174.600 0.179 0.000 1.161 28 S CA 0.025 58.272 58.200 0.080 0.000 0.820 28 S CB 1.702 64.749 63.200 -0.254 0.000 1.137 28 S HN 2.229 nan 8.310 nan 0.000 0.470 29 G N 0.266 109.114 108.800 0.079 0.000 2.155 29 G HA2 -0.186 3.774 3.960 0.001 0.000 0.257 29 G HA3 -0.186 3.774 3.960 0.001 0.000 0.257 29 G C -0.218 174.755 174.900 0.121 0.000 0.983 29 G CA 0.643 45.788 45.100 0.074 0.000 0.676 29 G HN 1.673 nan 8.290 nan 0.000 0.528 30 F N -0.806 119.199 119.950 0.091 0.000 2.483 30 F HA 0.916 5.443 4.527 0.000 0.000 0.329 30 F C 0.051 176.036 175.800 0.309 0.000 1.064 30 F CA -1.971 56.064 58.000 0.058 0.000 0.986 30 F CB 1.474 40.334 39.000 -0.234 0.000 1.218 30 F HN 0.180 nan 8.300 nan 0.000 0.484 31 H N 1.394 120.717 119.070 0.422 0.000 3.129 31 H HA 0.311 4.868 4.556 0.002 0.000 0.342 31 H C -3.096 172.516 175.328 0.473 0.000 1.092 31 H CA -1.487 54.832 56.048 0.452 0.000 1.310 31 H CB 3.082 32.973 29.762 0.215 0.000 1.932 31 H HN 0.516 nan 8.280 nan 0.000 0.507 32 P HA 0.034 nan 4.420 nan 0.000 0.277 32 P C 0.660 178.090 177.300 0.217 0.000 1.276 32 P CA -0.091 63.119 63.100 0.183 0.000 0.788 32 P CB 0.989 32.764 31.700 0.125 0.000 1.114 33 S N -2.060 113.515 115.700 -0.208 0.000 2.428 33 S HA -0.090 4.381 4.470 0.001 0.000 0.230 33 S C 0.693 175.293 174.600 0.001 0.000 1.014 33 S CA 0.436 58.378 58.200 -0.431 0.000 0.957 33 S CB -1.046 61.384 63.200 -1.282 0.000 0.784 33 S HN 0.504 nan 8.310 nan 0.000 0.499 34 D N 0.977 121.367 120.400 -0.018 0.000 2.450 34 D HA 0.440 5.080 4.640 0.001 0.000 0.247 34 D C -0.584 175.738 176.300 0.038 0.000 1.162 34 D CA 0.261 54.247 54.000 -0.023 0.000 0.879 34 D CB 0.215 40.977 40.800 -0.063 0.000 1.163 34 D HN 0.440 nan 8.370 nan 0.000 0.472 35 I N 2.045 122.602 120.570 -0.022 0.000 2.842 35 I HA 0.273 4.444 4.170 0.001 0.000 0.297 35 I C -1.619 174.421 176.117 -0.128 0.000 1.380 35 I CA -0.760 60.488 61.300 -0.088 0.000 1.018 35 I CB 1.928 39.734 38.000 -0.323 0.000 1.311 35 I HN 0.367 nan 8.210 nan 0.000 0.439 36 E N 5.792 125.898 120.200 -0.158 0.000 2.176 36 E HA 0.660 5.011 4.350 0.001 0.000 0.267 36 E C -1.976 174.450 176.600 -0.290 0.000 0.893 36 E CA -0.615 55.679 56.400 -0.176 0.000 0.761 36 E CB 1.952 31.582 29.700 -0.116 0.000 1.133 36 E HN 0.402 nan 8.360 nan 0.000 0.409 37 V N 4.667 124.312 119.914 -0.448 0.000 2.577 37 V HA 0.398 4.519 4.120 0.001 0.000 0.303 37 V C -0.782 175.027 176.094 -0.475 0.000 1.042 37 V CA -0.912 60.997 62.300 -0.652 0.000 0.872 37 V CB 1.949 32.920 31.823 -1.420 0.000 0.998 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 D N 3.622 123.858 120.400 -0.273 0.000 2.527 38 D HA 0.617 5.257 4.640 0.001 0.000 0.233 38 D C -0.802 175.433 176.300 -0.110 0.000 1.063 38 D CA -0.372 53.541 54.000 -0.144 0.000 0.880 38 D CB 3.039 43.787 40.800 -0.086 0.000 1.457 38 D HN 0.294 nan 8.370 nan 0.000 0.475 39 L N 1.461 122.648 121.223 -0.060 0.000 2.309 39 L HA 0.508 4.848 4.340 0.001 0.000 0.282 39 L C -0.329 176.537 176.870 -0.007 0.000 1.036 39 L CA -0.681 54.135 54.840 -0.042 0.000 0.806 39 L CB 1.100 43.123 42.059 -0.061 0.000 1.220 39 L HN 0.108 nan 8.230 nan 0.000 0.429 40 L N 3.271 124.507 121.223 0.021 0.000 2.354 40 L HA 0.575 4.916 4.340 0.001 0.000 0.269 40 L C -0.437 176.456 176.870 0.039 0.000 1.005 40 L CA -0.729 54.123 54.840 0.021 0.000 0.819 40 L CB 2.139 44.200 42.059 0.004 0.000 1.311 40 L HN 0.497 nan 8.230 nan 0.000 0.423 41 K N 2.760 123.141 120.400 -0.033 0.000 2.483 41 K HA 0.285 4.606 4.320 0.001 0.000 0.256 41 K C -0.524 175.973 176.600 -0.172 0.000 0.961 41 K CA -0.474 55.690 56.287 -0.206 0.000 0.873 41 K CB 0.656 33.097 32.500 -0.099 0.000 1.107 41 K HN 0.666 nan 8.250 nan 0.000 0.432 42 N N 3.267 121.842 118.700 -0.209 0.000 2.727 42 N HA -0.223 4.518 4.740 0.001 0.000 0.249 42 N C 0.535 176.008 175.510 -0.062 0.000 1.048 42 N CA 1.501 54.482 53.050 -0.115 0.000 0.714 42 N CB -1.231 37.196 38.487 -0.100 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -0.764 108.007 108.800 -0.049 0.000 2.205 43 G HA2 -0.355 3.606 3.960 0.001 0.000 0.261 43 G HA3 -0.355 3.606 3.960 0.001 0.000 0.261 43 G C -0.150 174.737 174.900 -0.022 0.000 0.980 43 G CA 0.775 45.859 45.100 -0.027 0.000 0.632 43 G HN 0.678 nan 8.290 nan 0.000 0.533 44 E N 0.160 120.345 120.200 -0.025 0.000 2.214 44 E HA 0.552 4.903 4.350 0.001 0.000 0.274 44 E C 0.561 177.155 176.600 -0.009 0.000 0.977 44 E CA -1.095 55.295 56.400 -0.016 0.000 0.827 44 E CB 0.726 30.418 29.700 -0.014 0.000 1.130 44 E HN 0.318 nan 8.360 nan 0.000 0.394 45 R N 4.187 124.683 120.500 -0.007 0.000 2.489 45 R HA 0.119 4.459 4.340 0.001 0.000 0.287 45 R C -0.307 175.997 176.300 0.007 0.000 1.053 45 R CA -0.146 55.951 56.100 -0.004 0.000 1.036 45 R CB 0.276 30.571 30.300 -0.009 0.000 0.966 45 R HN 0.505 nan 8.270 nan 0.000 0.432 46 I N 4.799 125.377 120.570 0.014 0.000 2.496 46 I HA -0.051 4.120 4.170 0.001 0.000 0.285 46 I C 1.392 177.517 176.117 0.014 0.000 1.080 46 I CA -0.194 61.121 61.300 0.025 0.000 1.404 46 I CB 1.358 39.379 38.000 0.035 0.000 1.403 46 I HN 0.714 nan 8.210 nan 0.000 0.539 47 E N 4.515 124.724 120.200 0.015 0.000 2.028 47 E HA -0.095 4.256 4.350 0.001 0.000 0.191 47 E C 0.447 177.049 176.600 0.002 0.000 0.988 47 E CA 1.327 57.733 56.400 0.009 0.000 0.799 47 E CB 0.081 29.787 29.700 0.010 0.000 0.755 47 E HN 0.359 nan 8.360 nan 0.000 0.447 48 K N 1.571 121.970 120.400 -0.000 0.000 2.363 48 K HA 0.280 4.601 4.320 0.001 0.000 0.240 48 K C -0.702 175.874 176.600 -0.040 0.000 1.169 48 K CA -0.327 55.951 56.287 -0.015 0.000 1.131 48 K CB 0.617 33.114 32.500 -0.004 0.000 1.771 48 K HN -0.122 nan 8.250 nan 0.000 0.380 49 V N 1.668 121.554 119.914 -0.046 0.000 2.435 49 V HA 0.296 4.417 4.120 0.001 0.000 0.290 49 V C 0.306 176.301 176.094 -0.165 0.000 1.030 49 V CA -0.719 61.529 62.300 -0.086 0.000 0.881 49 V CB 1.900 33.729 31.823 0.010 0.000 0.983 49 V HN 0.458 nan 8.190 nan 0.000 0.445 50 E N 2.518 122.454 120.200 -0.440 0.000 2.264 50 E HA 0.716 5.067 4.350 0.001 0.000 0.260 50 E C -1.355 174.804 176.600 -0.735 0.000 0.961 50 E CA -0.794 55.240 56.400 -0.611 0.000 0.834 50 E CB 2.301 31.547 29.700 -0.757 0.000 1.230 50 E HN 0.970 nan 8.360 nan 0.000 0.412 51 H N -2.396 116.351 119.070 -0.538 0.000 2.980 51 H HA 0.468 5.025 4.556 0.002 0.000 0.367 51 H C -0.807 174.430 175.328 -0.152 0.000 1.206 51 H CA -1.083 54.655 56.048 -0.517 0.000 1.126 51 H CB 0.891 29.946 29.762 -1.178 0.000 1.838 51 H HN 0.414 nan 8.280 nan 0.000 0.552 52 S N 0.590 116.377 115.700 0.145 0.000 2.608 52 S HA 0.146 4.617 4.470 0.001 0.000 0.261 52 S C -0.336 174.359 174.600 0.158 0.000 1.314 52 S CA -0.786 57.505 58.200 0.151 0.000 0.992 52 S CB 0.464 63.771 63.200 0.179 0.000 0.935 52 S HN 0.669 nan 8.310 nan 0.000 0.564 53 D N 0.991 121.443 120.400 0.087 0.000 2.351 53 D HA 0.192 4.833 4.640 0.001 0.000 0.251 53 D C 0.080 176.400 176.300 0.034 0.000 1.137 53 D CA -0.367 53.674 54.000 0.069 0.000 0.879 53 D CB 0.668 41.486 40.800 0.031 0.000 1.181 53 D HN 0.496 nan 8.370 nan 0.000 0.448 54 L N 2.269 123.513 121.223 0.035 0.000 2.667 54 L HA -0.025 4.316 4.340 0.001 0.000 0.278 54 L C 0.273 177.125 176.870 -0.030 0.000 1.217 54 L CA 1.092 55.934 54.840 0.003 0.000 0.935 54 L CB -0.007 42.050 42.059 -0.003 0.000 1.193 54 L HN 0.260 nan 8.230 nan 0.000 0.493 55 S N 3.719 119.292 115.700 -0.211 0.000 2.811 55 S HA 0.904 5.375 4.470 0.001 0.000 0.311 55 S C -1.062 173.344 174.600 -0.323 0.000 1.152 55 S CA -0.428 57.552 58.200 -0.367 0.000 0.864 55 S CB 0.962 63.832 63.200 -0.550 0.000 1.226 55 S HN 0.523 nan 8.310 nan 0.000 0.541 56 F N -0.850 118.969 119.950 -0.219 0.000 2.662 56 F HA 0.837 5.363 4.527 -0.002 0.000 0.312 56 F C -0.334 175.526 175.800 0.100 0.000 1.113 56 F CA -0.900 57.041 58.000 -0.100 0.000 0.951 56 F CB 0.850 39.692 39.000 -0.263 0.000 1.344 56 F HN 0.388 nan 8.300 nan 0.000 0.462 57 S N 0.270 116.149 115.700 0.298 0.000 2.745 57 S HA 0.304 4.775 4.470 0.001 0.000 0.292 57 S C 0.823 175.394 174.600 -0.050 0.000 1.127 57 S CA -0.616 57.660 58.200 0.127 0.000 1.007 57 S CB 1.451 64.703 63.200 0.087 0.000 1.165 57 S HN 0.753 nan 8.310 nan 0.000 0.544 58 K N 1.655 121.976 120.400 -0.132 0.000 2.152 58 K HA -0.140 4.181 4.320 0.001 0.000 0.206 58 K C 0.896 177.256 176.600 -0.399 0.000 1.048 58 K CA 1.858 57.981 56.287 -0.273 0.000 0.933 58 K CB -0.412 31.984 32.500 -0.173 0.000 0.721 58 K HN 0.638 nan 8.250 nan 0.000 0.447 59 D N -2.325 117.934 120.400 -0.236 0.000 2.319 59 D HA -0.077 4.564 4.640 0.001 0.000 0.230 59 D C -0.109 176.151 176.300 -0.067 0.000 1.094 59 D CA -0.054 53.849 54.000 -0.162 0.000 0.856 59 D CB -0.568 40.206 40.800 -0.043 0.000 0.915 59 D HN 0.433 nan 8.370 nan 0.000 0.517 60 W N 0.208 121.463 121.300 -0.075 0.000 1.828 60 W HA -0.292 4.369 4.660 0.001 0.000 0.253 60 W C 0.421 176.728 176.519 -0.352 0.000 1.019 60 W CA 0.501 57.699 57.345 -0.245 0.000 0.447 60 W CB -2.433 26.836 29.460 -0.318 0.000 2.033 60 W HN 0.194 nan 8.180 nan 0.000 1.268 61 S N 0.603 116.278 115.700 -0.042 0.000 2.576 61 S HA 0.570 5.041 4.470 0.001 0.000 0.276 61 S C -0.158 174.271 174.600 -0.285 0.000 1.339 61 S CA -0.557 57.565 58.200 -0.132 0.000 1.039 61 S CB 0.841 64.033 63.200 -0.013 0.000 0.902 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.406 121.171 119.950 -0.307 0.000 2.378 62 F HA 0.584 5.115 4.527 0.006 0.000 0.325 62 F C 0.212 175.703 175.800 -0.514 0.000 1.097 62 F CA -0.692 57.004 58.000 -0.507 0.000 1.079 62 F CB 0.831 39.292 39.000 -0.898 0.000 1.240 62 F HN 0.761 nan 8.300 nan 0.000 0.519 63 Y N -0.498 119.801 120.300 -0.002 0.000 2.544 63 Y HA 0.836 5.388 4.550 0.002 0.000 0.342 63 Y C -2.061 174.009 175.900 0.283 0.000 1.062 63 Y CA -1.739 56.433 58.100 0.120 0.000 1.023 63 Y CB 1.175 39.684 38.460 0.082 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.457 64 L N 3.591 125.116 121.223 0.503 0.000 2.434 64 L HA 0.570 4.911 4.340 0.001 0.000 0.260 64 L C -1.678 175.511 176.870 0.532 0.000 0.983 64 L CA -1.121 53.978 54.840 0.432 0.000 0.820 64 L CB 2.598 44.887 42.059 0.383 0.000 1.361 64 L HN 0.735 nan 8.230 nan 0.000 0.410 65 L N 1.777 123.273 121.223 0.455 0.000 2.325 65 L HA 0.559 4.900 4.340 0.001 0.000 0.281 65 L C -1.436 175.638 176.870 0.340 0.000 1.004 65 L CA 0.015 55.139 54.840 0.474 0.000 0.823 65 L CB 1.049 43.337 42.059 0.380 0.000 1.236 65 L HN 0.268 nan 8.230 nan 0.000 0.415 66 Y N 5.323 125.784 120.300 0.268 0.000 2.387 66 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 66 Y C -0.619 175.367 175.900 0.144 0.000 1.067 66 Y CA -0.156 58.034 58.100 0.150 0.000 1.114 66 Y CB 1.547 40.035 38.460 0.046 0.000 1.208 66 Y HN 0.598 nan 8.280 nan 0.000 0.458 67 Y N -0.902 119.457 120.300 0.098 0.000 2.609 67 Y HA 0.767 5.317 4.550 0.001 0.000 0.336 67 Y C -1.045 174.876 175.900 0.035 0.000 1.129 67 Y CA -1.242 56.867 58.100 0.015 0.000 1.040 67 Y CB 1.801 40.260 38.460 -0.002 0.000 1.310 67 Y HN 0.537 nan 8.280 nan 0.000 0.460 68 T N 0.761 115.394 114.554 0.131 0.000 2.889 68 T HA 0.277 4.628 4.350 0.001 0.000 0.315 68 T C -1.642 173.135 174.700 0.128 0.000 1.291 68 T CA -0.657 61.501 62.100 0.097 0.000 1.028 68 T CB 1.715 70.562 68.868 -0.035 0.000 1.235 68 T HN 0.925 nan 8.240 nan 0.000 0.491 69 E N 2.110 122.343 120.200 0.054 0.000 2.373 69 E HA 0.513 4.864 4.350 0.001 0.000 0.267 69 E C -0.801 175.793 176.600 -0.010 0.000 1.032 69 E CA -0.322 55.927 56.400 -0.252 0.000 0.889 69 E CB 0.352 29.874 29.700 -0.296 0.000 0.984 69 E HN 0.434 nan 8.360 nan 0.000 0.425 70 F N 0.231 119.966 119.950 -0.359 0.000 2.741 70 F HA 0.507 5.035 4.527 0.002 0.000 0.313 70 F C -1.536 174.123 175.800 -0.236 0.000 1.153 70 F CA -1.236 56.606 58.000 -0.262 0.000 0.931 70 F CB 1.321 40.116 39.000 -0.341 0.000 1.335 70 F HN 0.137 nan 8.300 nan 0.000 0.460 71 T N 4.093 118.391 114.554 -0.426 0.000 2.892 71 T HA 0.487 4.838 4.350 0.001 0.000 0.311 71 T C -2.804 171.656 174.700 -0.400 0.000 1.033 71 T CA -1.011 60.801 62.100 -0.479 0.000 0.991 71 T CB 1.356 70.106 68.868 -0.197 0.000 0.981 71 T HN 0.473 nan 8.240 nan 0.000 0.457 72 P HA 0.443 nan 4.420 nan 0.000 0.274 72 P C -0.341 176.997 177.300 0.063 0.000 1.246 72 P CA -0.262 62.769 63.100 -0.114 0.000 0.795 72 P CB 0.869 32.534 31.700 -0.058 0.000 1.006 73 T N -3.588 111.090 114.554 0.208 0.000 2.754 73 T HA 0.287 4.638 4.350 0.001 0.000 0.296 73 T C 0.829 175.613 174.700 0.141 0.000 1.205 73 T CA -0.657 61.519 62.100 0.128 0.000 1.009 73 T CB 1.330 70.261 68.868 0.106 0.000 1.368 73 T HN 0.279 nan 8.240 nan 0.000 0.509 74 E N 0.314 120.565 120.200 0.085 0.000 2.107 74 E HA -0.074 4.277 4.350 0.001 0.000 0.191 74 E C 1.930 178.571 176.600 0.068 0.000 0.982 74 E CA 1.131 57.572 56.400 0.067 0.000 0.809 74 E CB -0.021 29.702 29.700 0.039 0.000 0.756 74 E HN 0.736 nan 8.360 nan 0.000 0.459 75 K N 0.512 120.949 120.400 0.062 0.000 2.262 75 K HA 0.041 4.362 4.320 0.001 0.000 0.200 75 K C 0.222 176.846 176.600 0.040 0.000 1.049 75 K CA 0.414 56.726 56.287 0.041 0.000 0.979 75 K CB 0.239 32.754 32.500 0.025 0.000 0.773 75 K HN -0.126 nan 8.250 nan 0.000 0.474 76 D N 2.244 122.685 120.400 0.069 0.000 2.345 76 D HA 0.119 4.760 4.640 0.001 0.000 0.247 76 D C -0.252 176.055 176.300 0.012 0.000 1.108 76 D CA 0.310 54.306 54.000 -0.007 0.000 0.894 76 D CB 1.118 41.914 40.800 -0.006 0.000 1.203 76 D HN 0.147 nan 8.370 nan 0.000 0.430 77 E N 1.169 121.282 120.200 -0.145 0.000 2.227 77 E HA 0.399 4.750 4.350 0.001 0.000 0.268 77 E C -0.819 175.645 176.600 -0.227 0.000 0.907 77 E CA -0.671 55.715 56.400 -0.022 0.000 0.786 77 E CB 1.661 31.368 29.700 0.012 0.000 1.191 77 E HN 0.352 nan 8.360 nan 0.000 0.411 78 Y N -0.372 120.091 120.300 0.271 0.000 2.536 78 Y HA 0.730 5.281 4.550 0.001 0.000 0.347 78 Y C 0.109 176.117 175.900 0.179 0.000 1.000 78 Y CA -0.900 57.322 58.100 0.203 0.000 1.051 78 Y CB 2.352 40.909 38.460 0.163 0.000 1.259 78 Y HN 0.625 nan 8.280 nan 0.000 0.468 79 A N 0.252 123.211 122.820 0.231 0.000 2.599 79 A HA 0.669 4.990 4.320 0.001 0.000 0.290 79 A C -1.940 175.684 177.584 0.066 0.000 1.101 79 A CA -0.758 51.368 52.037 0.149 0.000 0.674 79 A CB 1.088 20.147 19.000 0.098 0.000 1.277 79 A HN 0.856 nan 8.150 nan 0.000 0.419 80 c N 0.469 119.095 118.600 0.043 0.000 2.417 80 c HA 0.858 5.429 4.570 0.001 0.000 0.324 80 c C 0.012 174.083 174.090 -0.032 0.000 1.240 80 c CA -0.464 55.855 56.329 -0.016 0.000 1.632 80 c CB 0.691 43.191 42.510 -0.018 0.000 2.241 80 c HN 0.897 nan 8.230 nan 0.000 0.499 81 R N 4.485 124.943 120.500 -0.070 0.000 2.393 81 R HA 0.758 5.099 4.340 0.001 0.000 0.315 81 R C -1.726 174.499 176.300 -0.126 0.000 0.952 81 R CA -0.313 55.742 56.100 -0.074 0.000 0.842 81 R CB 1.313 31.577 30.300 -0.061 0.000 1.163 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.049 123.895 119.914 -0.114 0.000 2.604 82 V HA 0.420 4.541 4.120 0.001 0.000 0.305 82 V C -0.696 175.335 176.094 -0.104 0.000 1.043 82 V CA -0.956 61.252 62.300 -0.154 0.000 0.888 82 V CB 1.936 33.661 31.823 -0.164 0.000 0.995 82 V HN 0.751 nan 8.190 nan 0.000 0.429 83 N N 2.111 120.747 118.700 -0.107 0.000 2.258 83 N HA 0.540 5.281 4.740 0.001 0.000 0.299 83 N C -1.282 174.223 175.510 -0.008 0.000 1.047 83 N CA -0.454 52.565 53.050 -0.053 0.000 0.814 83 N CB 1.625 40.080 38.487 -0.055 0.000 1.413 83 N HN 0.908 nan 8.380 nan 0.000 0.478 84 H N 1.765 120.774 119.070 -0.103 0.000 3.037 84 H HA 0.207 4.764 4.556 0.003 0.000 0.355 84 H C -0.142 175.164 175.328 -0.036 0.000 1.263 84 H CA -0.533 55.462 56.048 -0.088 0.000 1.129 84 H CB 1.763 31.460 29.762 -0.107 0.000 1.861 84 H HN 0.291 nan 8.280 nan 0.000 0.546 85 V N 2.756 122.378 119.914 -0.486 0.000 2.720 85 V HA -0.178 3.943 4.120 0.001 0.000 0.256 85 V C 1.908 177.958 176.094 -0.073 0.000 1.082 85 V CA 2.805 64.959 62.300 -0.244 0.000 1.101 85 V CB -0.653 31.008 31.823 -0.269 0.000 0.693 85 V HN 0.874 nan 8.190 nan 0.000 0.479 86 T N -1.987 112.617 114.554 0.083 0.000 3.148 86 T HA 0.220 4.571 4.350 0.001 0.000 0.253 86 T C 0.458 175.226 174.700 0.114 0.000 1.134 86 T CA 0.142 62.341 62.100 0.165 0.000 1.051 86 T CB -0.373 68.673 68.868 0.298 0.000 0.959 86 T HN 0.365 nan 8.240 nan 0.000 0.525 87 L N 0.913 122.187 121.223 0.085 0.000 2.329 87 L HA 0.444 4.785 4.340 0.001 0.000 0.279 87 L C 1.095 177.977 176.870 0.021 0.000 1.014 87 L CA -0.846 54.023 54.840 0.048 0.000 0.814 87 L CB 2.013 44.099 42.059 0.044 0.000 1.257 87 L HN -0.008 nan 8.230 nan 0.000 0.424 88 S N 0.781 116.490 115.700 0.015 0.000 2.402 88 S HA -0.056 4.414 4.470 0.001 0.000 0.229 88 S C 0.415 175.015 174.600 -0.000 0.000 1.021 88 S CA 0.754 58.957 58.200 0.006 0.000 0.974 88 S CB -0.102 63.102 63.200 0.007 0.000 0.800 88 S HN 0.722 nan 8.310 nan 0.000 0.484 89 Q N -0.347 119.453 119.800 -0.000 0.000 2.590 89 Q HA 0.452 4.793 4.340 0.001 0.000 0.295 89 Q C -3.622 172.373 176.000 -0.009 0.000 0.973 89 Q CA -2.424 53.375 55.803 -0.006 0.000 0.768 89 Q CB 0.045 28.780 28.738 -0.005 0.000 1.479 89 Q HN -0.119 nan 8.270 nan 0.000 0.419 90 P HA 0.090 nan 4.420 nan 0.000 0.266 90 P C -0.865 176.424 177.300 -0.019 0.000 1.195 90 P CA 0.161 63.246 63.100 -0.025 0.000 0.768 90 P CB 0.442 32.122 31.700 -0.033 0.000 0.838 91 K N 3.867 124.253 120.400 -0.024 0.000 2.240 91 K HA 0.411 4.732 4.320 0.001 0.000 0.271 91 K C -0.785 175.804 176.600 -0.018 0.000 1.018 91 K CA -0.504 55.773 56.287 -0.015 0.000 0.874 91 K CB 0.403 32.895 32.500 -0.015 0.000 1.098 91 K HN 0.403 nan 8.250 nan 0.000 0.458 92 I N 4.421 124.988 120.570 -0.004 0.000 2.377 92 I HA 0.270 4.441 4.170 0.001 0.000 0.293 92 I C -0.705 175.426 176.117 0.023 0.000 0.987 92 I CA -1.200 60.102 61.300 0.005 0.000 1.185 92 I CB 1.956 39.960 38.000 0.007 0.000 1.341 92 I HN 0.260 nan 8.210 nan 0.000 0.455 93 V N 6.269 126.206 119.914 0.039 0.000 2.483 93 V HA 0.270 4.391 4.120 0.001 0.000 0.297 93 V C 0.051 176.207 176.094 0.103 0.000 1.027 93 V CA -0.905 61.434 62.300 0.066 0.000 0.855 93 V CB 1.722 33.589 31.823 0.074 0.000 0.995 93 V HN 0.661 nan 8.190 nan 0.000 0.424 94 K N 3.471 123.937 120.400 0.111 0.000 2.326 94 K HA 0.123 4.444 4.320 0.001 0.000 0.275 94 K C -0.575 176.168 176.600 0.238 0.000 1.018 94 K CA -0.490 55.891 56.287 0.155 0.000 0.962 94 K CB 0.691 33.254 32.500 0.105 0.000 0.953 94 K HN 0.675 nan 8.250 nan 0.000 0.475 95 W N 5.661 127.022 121.300 0.101 0.000 2.419 95 W HA 0.099 4.758 4.660 -0.000 0.000 0.312 95 W C -0.669 175.924 176.519 0.123 0.000 1.323 95 W CA -0.461 56.953 57.345 0.115 0.000 1.293 95 W CB 0.326 29.865 29.460 0.132 0.000 1.324 95 W HN 0.483 nan 8.180 nan 0.000 0.512 96 D N 5.897 126.168 120.400 -0.216 0.000 2.349 96 D HA 0.181 4.822 4.640 0.001 0.000 0.232 96 D C 1.114 177.047 176.300 -0.610 0.000 1.071 96 D CA -0.288 53.489 54.000 -0.371 0.000 0.832 96 D CB 1.076 41.809 40.800 -0.112 0.000 1.086 96 D HN 0.577 nan 8.370 nan 0.000 0.504 97 R N 2.160 122.136 120.500 -0.874 0.000 2.127 97 R HA -0.106 4.235 4.340 0.001 0.000 0.238 97 R C 0.494 176.716 176.300 -0.131 0.000 1.134 97 R CA 0.966 56.712 56.100 -0.590 0.000 0.975 97 R CB 0.166 30.191 30.300 -0.459 0.000 0.865 97 R HN 0.459 nan 8.270 nan 0.000 0.447 98 D N -0.160 120.172 120.400 -0.113 0.000 2.338 98 D HA 0.073 4.714 4.640 0.001 0.000 0.239 98 D C 0.649 176.960 176.300 0.018 0.000 1.095 98 D CA 0.818 54.804 54.000 -0.023 0.000 0.888 98 D CB 0.287 41.068 40.800 -0.032 0.000 0.899 98 D HN 0.228 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.632 119.600 0.053 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.341 55.300 0.069 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411