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 2w9k_1_C DATA FIRST_RESID 5 DATA SEQUENCE ARAPLPPGDA ARGEKLFKGR AAQCHTANQG GANGVGPNLY GLVGRHSGTI DATA SEQUENCE EGYAYSKANA ESGVVWTPDV LDVYLENPXK FMPGTKMSFA GMKKPQERAD DATA SEQUENCE VIAYLETLKG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.022 0.000 1.274 5 A CA 0.000 52.048 52.037 0.018 0.000 0.836 5 A CB 0.000 19.010 19.000 0.017 0.000 0.831 6 R N 1.404 121.920 120.500 0.027 0.000 2.583 6 R HA 0.381 4.721 4.340 -0.001 0.000 0.274 6 R C 0.567 176.884 176.300 0.028 0.000 0.998 6 R CA 0.682 56.801 56.100 0.032 0.000 1.081 6 R CB 0.390 30.716 30.300 0.042 0.000 0.940 6 R HN 1.715 nan 8.270 nan 0.000 0.413 7 A N 6.571 129.407 122.820 0.026 0.000 2.548 7 A HA 0.173 4.493 4.320 -0.001 0.000 0.247 7 A C -1.886 175.713 177.584 0.024 0.000 1.067 7 A CA -1.022 51.028 52.037 0.022 0.000 0.757 7 A CB -0.380 18.632 19.000 0.021 0.000 0.996 7 A HN 0.670 nan 8.150 nan 0.000 0.504 8 P HA 0.067 nan 4.420 nan 0.000 0.264 8 P C -0.261 177.052 177.300 0.021 0.000 1.183 8 P CA -0.186 62.926 63.100 0.020 0.000 0.763 8 P CB 0.236 31.945 31.700 0.016 0.000 0.807 9 L N 6.952 128.189 121.223 0.023 0.000 2.500 9 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 9 L C -2.071 174.811 176.870 0.019 0.000 1.149 9 L CA -1.414 53.440 54.840 0.024 0.000 0.897 9 L CB -0.772 41.303 42.059 0.026 0.000 1.178 9 L HN 0.294 nan 8.230 nan 0.000 0.473 10 P HA 0.280 nan 4.420 nan 0.000 0.274 10 P C -2.636 174.672 177.300 0.014 0.000 1.237 10 P CA -1.257 61.852 63.100 0.015 0.000 0.793 10 P CB -0.378 31.331 31.700 0.015 0.000 0.977 11 P HA 0.078 nan 4.420 nan 0.000 0.263 11 P C 0.180 177.488 177.300 0.014 0.000 1.195 11 P CA 0.418 63.525 63.100 0.011 0.000 0.762 11 P CB 0.253 31.958 31.700 0.009 0.000 0.799 12 G N 2.230 111.039 108.800 0.016 0.000 2.425 12 G HA2 0.212 4.172 3.960 -0.001 0.000 0.302 12 G HA3 0.212 4.172 3.960 -0.001 0.000 0.302 12 G C -0.913 174.001 174.900 0.022 0.000 1.159 12 G CA -0.378 44.735 45.100 0.021 0.000 0.865 12 G HN 0.500 nan 8.290 nan 0.000 0.515 13 D N 1.465 121.881 120.400 0.026 0.000 2.349 13 D HA 0.379 5.019 4.640 -0.001 0.000 0.232 13 D C 1.206 177.530 176.300 0.040 0.000 1.071 13 D CA -0.319 53.696 54.000 0.025 0.000 0.832 13 D CB 1.789 42.600 40.800 0.018 0.000 1.086 13 D HN 0.276 nan 8.370 nan 0.000 0.504 14 A N 3.928 126.779 122.820 0.052 0.000 1.902 14 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 14 A C 2.091 179.727 177.584 0.088 0.000 1.181 14 A CA 1.829 53.926 52.037 0.099 0.000 0.623 14 A CB -0.402 18.656 19.000 0.097 0.000 0.818 14 A HN 0.659 nan 8.150 nan 0.000 0.443 15 A N -0.274 122.572 122.820 0.043 0.000 1.883 15 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 15 A C 2.266 179.834 177.584 -0.026 0.000 1.186 15 A CA 1.610 53.651 52.037 0.008 0.000 0.624 15 A CB -0.496 18.508 19.000 0.008 0.000 0.822 15 A HN 0.536 nan 8.150 nan 0.000 0.444 16 R N -1.022 119.473 120.500 -0.008 0.000 2.096 16 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 16 R C 2.406 178.688 176.300 -0.030 0.000 1.127 16 R CA 1.040 57.131 56.100 -0.015 0.000 0.968 16 R CB -0.647 29.653 30.300 0.000 0.000 0.861 16 R HN 0.558 nan 8.270 nan 0.000 0.440 17 G N 0.889 109.684 108.800 -0.009 0.000 2.469 17 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.219 17 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.219 17 G C 1.252 176.037 174.900 -0.193 0.000 1.150 17 G CA 0.900 46.001 45.100 0.001 0.000 0.763 17 G HN 0.406 nan 8.290 nan 0.000 0.561 18 E N 0.238 120.175 120.200 -0.438 0.000 2.051 18 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 18 E C 2.344 178.725 176.600 -0.366 0.000 0.991 18 E CA 1.266 57.122 56.400 -0.907 0.000 0.799 18 E CB -0.180 29.127 29.700 -0.656 0.000 0.748 18 E HN 0.468 nan 8.360 nan 0.000 0.449 19 K N 0.394 120.680 120.400 -0.189 0.000 2.044 19 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 19 K C 2.218 178.779 176.600 -0.066 0.000 1.049 19 K CA 1.547 57.777 56.287 -0.096 0.000 0.927 19 K CB -0.154 32.310 32.500 -0.060 0.000 0.713 19 K HN 0.176 nan 8.250 nan 0.000 0.443 20 L N -0.054 121.138 121.223 -0.053 0.000 2.056 20 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 20 L C 2.394 179.247 176.870 -0.028 0.000 1.078 20 L CA 1.082 55.910 54.840 -0.020 0.000 0.749 20 L CB -0.457 41.608 42.059 0.010 0.000 0.901 20 L HN 0.197 nan 8.230 nan 0.000 0.433 21 F N 1.032 120.874 119.950 -0.180 0.000 2.091 21 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 21 F C 2.501 178.219 175.800 -0.135 0.000 1.103 21 F CA 1.808 59.705 58.000 -0.173 0.000 1.228 21 F CB -0.057 38.787 39.000 -0.260 0.000 0.984 21 F HN -0.136 nan 8.300 nan 0.000 0.477 22 K N -0.547 119.873 120.400 0.034 0.000 2.211 22 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 22 K C 2.216 178.770 176.600 -0.076 0.000 1.050 22 K CA 0.997 57.283 56.287 -0.003 0.000 0.945 22 K CB -0.605 31.905 32.500 0.017 0.000 0.732 22 K HN 0.447 nan 8.250 nan 0.000 0.451 23 G N 0.236 108.990 108.800 -0.077 0.000 2.494 23 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.216 23 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.216 23 G C 1.451 176.303 174.900 -0.080 0.000 1.140 23 G CA 0.062 45.125 45.100 -0.061 0.000 0.801 23 G HN 0.073 nan 8.290 nan 0.000 0.536 24 R N -0.450 119.965 120.500 -0.142 0.000 2.419 24 R HA 0.413 4.752 4.340 -0.001 0.000 0.235 24 R C 1.629 177.718 176.300 -0.351 0.000 0.899 24 R CA 0.806 56.822 56.100 -0.141 0.000 1.048 24 R CB 0.654 30.935 30.300 -0.032 0.000 1.182 24 R HN 0.312 nan 8.270 nan 0.000 0.544 25 A N 0.061 122.547 122.820 -0.555 0.000 2.141 25 A HA 0.396 4.715 4.320 -0.001 0.000 0.196 25 A C 1.820 179.052 177.584 -0.586 0.000 1.502 25 A CA 0.547 52.144 52.037 -0.733 0.000 1.075 25 A CB 0.091 18.324 19.000 -1.278 0.000 1.217 25 A HN 0.112 nan 8.150 nan 0.000 0.477 26 A N 0.795 123.296 122.820 -0.532 0.000 2.067 26 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 26 A C 2.038 179.569 177.584 -0.087 0.000 1.158 26 A CA 1.666 53.584 52.037 -0.197 0.000 0.661 26 A CB -0.414 18.573 19.000 -0.022 0.000 0.801 26 A HN 0.608 nan 8.150 nan 0.000 0.452 27 Q N -0.525 119.203 119.800 -0.120 0.000 2.291 27 Q HA -0.121 4.218 4.340 -0.001 0.000 0.205 27 Q C 1.592 177.534 176.000 -0.097 0.000 0.970 27 Q CA 2.023 57.778 55.803 -0.080 0.000 0.876 27 Q CB -0.863 27.833 28.738 -0.070 0.000 0.935 27 Q HN 0.594 nan 8.270 nan 0.000 0.455 28 C N -0.057 119.145 119.300 -0.165 0.000 3.188 28 C HA 0.359 4.819 4.460 -0.001 0.000 0.315 28 C C 0.424 175.215 174.990 -0.332 0.000 1.285 28 C CA -0.447 58.414 59.018 -0.263 0.000 1.729 28 C CB -0.312 27.191 27.740 -0.395 0.000 2.257 28 C HN 0.420 nan 8.230 nan 0.000 0.645 29 H N 1.102 120.133 119.070 -0.066 0.000 2.782 29 H HA 0.314 4.870 4.556 -0.000 0.000 0.347 29 H C -0.207 175.221 175.328 0.167 0.000 1.038 29 H CA 0.127 56.192 56.048 0.028 0.000 1.255 29 H CB 1.736 31.529 29.762 0.051 0.000 1.623 29 H HN 0.254 nan 8.280 nan 0.000 0.525 30 T N -0.608 114.108 114.554 0.271 0.000 2.849 30 T HA 0.540 4.890 4.350 -0.001 0.000 0.284 30 T C 1.017 175.864 174.700 0.245 0.000 1.004 30 T CA -0.191 62.051 62.100 0.236 0.000 1.021 30 T CB 1.660 70.607 68.868 0.133 0.000 1.013 30 T HN 0.608 nan 8.240 nan 0.000 0.527 31 A N 1.195 124.112 122.820 0.162 0.000 2.600 31 A HA 0.320 4.640 4.320 -0.001 0.000 0.252 31 A C 0.559 178.193 177.584 0.082 0.000 1.200 31 A CA -0.454 51.604 52.037 0.036 0.000 0.981 31 A CB -0.530 18.365 19.000 -0.175 0.000 1.207 31 A HN 0.981 nan 8.150 nan 0.000 0.577 32 N N -0.285 118.448 118.700 0.055 0.000 2.515 32 N HA 0.318 5.058 4.740 -0.001 0.000 0.279 32 N C -0.006 175.371 175.510 -0.222 0.000 1.164 32 N CA -0.528 52.496 53.050 -0.043 0.000 0.982 32 N CB 0.398 38.859 38.487 -0.042 0.000 1.170 32 N HN 0.248 nan 8.380 nan 0.000 0.474 33 Q N 0.582 119.992 119.800 -0.650 0.000 2.263 33 Q HA 0.115 4.455 4.340 -0.001 0.000 0.289 33 Q C 0.889 176.680 176.000 -0.348 0.000 1.061 33 Q CA 0.954 56.207 55.803 -0.918 0.000 0.927 33 Q CB -0.013 28.059 28.738 -1.110 0.000 1.154 33 Q HN 1.022 nan 8.270 nan 0.000 0.378 34 G N 2.836 111.515 108.800 -0.201 0.000 2.155 34 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 34 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 34 G C 0.382 175.256 174.900 -0.042 0.000 0.983 34 G CA 0.004 45.053 45.100 -0.084 0.000 0.676 34 G HN 0.945 nan 8.290 nan 0.000 0.528 35 G N -0.286 108.495 108.800 -0.032 0.000 2.636 35 G HA2 0.663 4.623 3.960 -0.001 0.000 0.246 35 G HA3 0.663 4.623 3.960 -0.001 0.000 0.246 35 G C 0.561 175.482 174.900 0.035 0.000 1.216 35 G CA 0.563 45.669 45.100 0.008 0.000 0.854 35 G HN 1.533 nan 8.290 nan 0.000 0.572 36 A N 0.939 123.784 122.820 0.042 0.000 2.286 36 A HA 0.527 4.847 4.320 -0.001 0.000 0.286 36 A C 0.577 178.202 177.584 0.069 0.000 1.097 36 A CA -0.719 51.347 52.037 0.049 0.000 0.821 36 A CB 0.391 19.413 19.000 0.037 0.000 1.076 36 A HN 0.656 nan 8.150 nan 0.000 0.490 37 N N -0.192 118.558 118.700 0.084 0.000 2.453 37 N HA 0.457 5.196 4.740 -0.001 0.000 0.253 37 N C 0.561 176.123 175.510 0.086 0.000 1.252 37 N CA 0.970 54.090 53.050 0.117 0.000 0.917 37 N CB 1.273 39.874 38.487 0.189 0.000 1.117 37 N HN 0.846 nan 8.380 nan 0.000 0.442 38 G N -0.791 108.060 108.800 0.085 0.000 3.321 38 G HA2 0.191 4.151 3.960 -0.001 0.000 0.169 38 G HA3 0.191 4.151 3.960 -0.001 0.000 0.169 38 G C 0.842 175.774 174.900 0.054 0.000 1.153 38 G CA -0.211 44.915 45.100 0.043 0.000 1.007 38 G HN 0.274 nan 8.290 nan 0.000 0.668 39 V N 1.270 121.178 119.914 -0.009 0.000 2.282 39 V HA 0.115 4.235 4.120 -0.001 0.000 0.249 39 V C 1.786 177.896 176.094 0.027 0.000 1.057 39 V CA 2.206 64.499 62.300 -0.012 0.000 1.032 39 V CB -1.002 30.778 31.823 -0.072 0.000 0.645 39 V HN 0.793 nan 8.190 nan 0.000 0.447 40 G N -0.657 108.031 108.800 -0.187 0.000 2.644 40 G HA2 0.613 4.572 3.960 -0.001 0.000 0.307 40 G HA3 0.613 4.572 3.960 -0.001 0.000 0.307 40 G C -2.977 171.694 174.900 -0.381 0.000 1.250 40 G CA -1.285 43.561 45.100 -0.423 0.000 0.996 40 G HN 0.168 nan 8.290 nan 0.000 0.489 41 P HA 0.061 nan 4.420 nan 0.000 0.274 41 P C -0.361 176.978 177.300 0.064 0.000 1.237 41 P CA -0.600 62.296 63.100 -0.340 0.000 0.793 41 P CB 0.983 32.365 31.700 -0.530 0.000 0.977 42 N N 1.981 120.731 118.700 0.083 0.000 2.458 42 N HA -0.013 4.727 4.740 -0.001 0.000 0.258 42 N C 0.328 175.896 175.510 0.096 0.000 1.219 42 N CA 0.170 53.292 53.050 0.120 0.000 0.902 42 N CB 0.241 38.791 38.487 0.103 0.000 1.076 42 N HN 0.365 nan 8.380 nan 0.000 0.455 43 L N 3.384 124.655 121.223 0.079 0.000 2.769 43 L HA 0.135 4.474 4.340 -0.001 0.000 0.240 43 L C 0.186 177.029 176.870 -0.043 0.000 1.163 43 L CA -0.545 54.279 54.840 -0.027 0.000 0.962 43 L CB -0.342 41.644 42.059 -0.123 0.000 1.258 43 L HN 0.557 nan 8.230 nan 0.000 0.513 44 Y N 1.519 121.765 120.300 -0.089 0.000 2.717 44 Y HA 0.221 4.771 4.550 -0.001 0.000 0.330 44 Y C 1.487 177.338 175.900 -0.082 0.000 1.217 44 Y CA 0.917 58.951 58.100 -0.109 0.000 1.506 44 Y CB 0.698 39.114 38.460 -0.073 0.000 1.268 44 Y HN 0.280 nan 8.280 nan 0.000 0.561 45 G N 4.954 113.351 108.800 -0.671 0.000 2.203 45 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 45 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 45 G C 0.705 175.499 174.900 -0.176 0.000 1.012 45 G CA 0.517 45.378 45.100 -0.397 0.000 0.749 45 G HN 0.818 nan 8.290 nan 0.000 0.512 46 L N 0.100 121.215 121.223 -0.179 0.000 2.046 46 L HA 0.210 4.549 4.340 -0.001 0.000 0.208 46 L C 1.785 178.624 176.870 -0.052 0.000 1.077 46 L CA 1.420 56.198 54.840 -0.104 0.000 0.747 46 L CB -0.142 41.805 42.059 -0.186 0.000 0.896 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 V N 1.518 121.368 119.914 -0.106 0.000 2.540 47 V HA 0.365 4.485 4.120 -0.001 0.000 0.297 47 V C 1.492 177.572 176.094 -0.024 0.000 1.024 47 V CA 0.655 62.925 62.300 -0.049 0.000 1.105 47 V CB -0.150 31.619 31.823 -0.091 0.000 0.938 47 V HN 0.699 nan 8.190 nan 0.000 0.482 48 G N 4.039 112.849 108.800 0.017 0.000 2.176 48 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 48 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 48 G C 0.428 175.296 174.900 -0.054 0.000 0.979 48 G CA 0.204 45.285 45.100 -0.030 0.000 0.641 48 G HN 0.623 nan 8.290 nan 0.000 0.530 49 R N 0.616 121.134 120.500 0.031 0.000 2.490 49 R HA 0.342 4.682 4.340 -0.001 0.000 0.278 49 R C 0.248 176.517 176.300 -0.053 0.000 1.069 49 R CA -0.651 55.479 56.100 0.051 0.000 1.080 49 R CB 0.214 30.614 30.300 0.167 0.000 1.030 49 R HN 0.412 nan 8.270 nan 0.000 0.491 50 H N 1.059 120.112 119.070 -0.028 0.000 2.886 50 H HA -0.021 4.535 4.556 -0.001 0.000 0.329 50 H C 0.365 175.622 175.328 -0.120 0.000 1.044 50 H CA 0.338 56.316 56.048 -0.116 0.000 1.456 50 H CB 0.839 30.552 29.762 -0.082 0.000 1.464 50 H HN 0.606 nan 8.280 nan 0.000 0.573 51 S N 1.326 116.897 115.700 -0.214 0.000 2.572 51 S HA 0.258 4.728 4.470 -0.001 0.000 0.279 51 S C 1.261 175.786 174.600 -0.124 0.000 1.341 51 S CA -0.122 57.987 58.200 -0.151 0.000 1.043 51 S CB 1.064 64.001 63.200 -0.439 0.000 0.887 51 S HN 0.955 nan 8.310 nan 0.000 0.516 52 G N 1.163 109.814 108.800 -0.248 0.000 2.198 52 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 52 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 52 G C 0.401 174.987 174.900 -0.524 0.000 1.042 52 G CA 0.666 45.208 45.100 -0.930 0.000 0.791 52 G HN 1.889 nan 8.290 nan 0.000 0.502 53 T N -2.599 111.929 114.554 -0.043 0.000 3.144 53 T HA 0.506 4.855 4.350 -0.001 0.000 0.290 53 T C 0.896 175.769 174.700 0.288 0.000 0.966 53 T CA -0.029 62.167 62.100 0.161 0.000 0.907 53 T CB 0.171 69.093 68.868 0.090 0.000 1.152 53 T HN 0.455 nan 8.240 nan 0.000 0.532 54 I N 2.912 123.736 120.570 0.424 0.000 2.683 54 I HA 0.071 4.241 4.170 -0.001 0.000 0.286 54 I C 0.926 177.211 176.117 0.279 0.000 1.175 54 I CA -0.154 61.332 61.300 0.311 0.000 1.429 54 I CB 0.543 38.710 38.000 0.278 0.000 1.371 54 I HN 0.380 nan 8.210 nan 0.000 0.569 55 E N 5.348 125.660 120.200 0.187 0.000 2.652 55 E HA -0.070 4.280 4.350 -0.001 0.000 0.255 55 E C 1.174 177.861 176.600 0.147 0.000 0.952 55 E CA 0.959 57.447 56.400 0.147 0.000 0.947 55 E CB 0.195 29.958 29.700 0.105 0.000 0.912 55 E HN 0.910 nan 8.360 nan 0.000 0.489 56 G N 3.607 112.483 108.800 0.127 0.000 2.234 56 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 56 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 56 G C -0.191 174.748 174.900 0.065 0.000 0.987 56 G CA 0.456 45.607 45.100 0.085 0.000 0.625 56 G HN 0.640 nan 8.290 nan 0.000 0.532 57 Y N 1.829 122.116 120.300 -0.022 0.000 2.316 57 Y HA 0.554 5.104 4.550 -0.001 0.000 0.331 57 Y C 0.506 176.273 175.900 -0.223 0.000 1.083 57 Y CA -0.266 57.714 58.100 -0.200 0.000 1.206 57 Y CB 1.147 39.354 38.460 -0.423 0.000 1.195 57 Y HN 0.544 nan 8.280 nan 0.000 0.497 58 A N 7.121 129.375 122.820 -0.943 0.000 2.366 58 A HA 0.400 4.719 4.320 -0.001 0.000 0.322 58 A C -1.455 175.815 177.584 -0.525 0.000 1.397 58 A CA -0.356 51.385 52.037 -0.493 0.000 0.984 58 A CB -0.698 18.083 19.000 -0.365 0.000 1.149 58 A HN 0.786 nan 8.150 nan 0.000 0.540 59 Y N 1.422 121.730 120.300 0.013 0.000 2.326 59 Y HA 0.373 4.923 4.550 -0.000 0.000 0.324 59 Y C 1.548 177.521 175.900 0.121 0.000 1.291 59 Y CA 0.321 58.548 58.100 0.212 0.000 1.348 59 Y CB 1.007 39.627 38.460 0.267 0.000 1.294 59 Y HN 0.779 nan 8.280 nan 0.000 0.525 60 S N 0.622 116.528 115.700 0.343 0.000 2.572 60 S HA -0.009 4.461 4.470 -0.001 0.000 0.267 60 S C 1.219 175.938 174.600 0.197 0.000 1.361 60 S CA -0.382 57.951 58.200 0.221 0.000 1.009 60 S CB 0.700 64.028 63.200 0.214 0.000 0.888 60 S HN 0.848 nan 8.310 nan 0.000 0.553 61 K N 0.914 121.392 120.400 0.130 0.000 2.097 61 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 61 K C 2.278 178.935 176.600 0.094 0.000 1.049 61 K CA 1.241 57.587 56.287 0.098 0.000 0.933 61 K CB -0.867 31.674 32.500 0.068 0.000 0.717 61 K HN 0.761 nan 8.250 nan 0.000 0.442 62 A N 1.221 124.107 122.820 0.111 0.000 1.883 62 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 62 A C 1.907 179.560 177.584 0.116 0.000 1.186 62 A CA 2.054 54.155 52.037 0.106 0.000 0.624 62 A CB -0.922 18.156 19.000 0.130 0.000 0.822 62 A HN 0.585 nan 8.150 nan 0.000 0.444 63 N N -0.611 118.194 118.700 0.175 0.000 2.216 63 N HA -0.025 4.714 4.740 -0.001 0.000 0.183 63 N C 1.859 177.351 175.510 -0.030 0.000 1.017 63 N CA 0.917 54.060 53.050 0.156 0.000 0.861 63 N CB -0.210 38.484 38.487 0.344 0.000 0.986 63 N HN 0.409 nan 8.380 nan 0.000 0.428 64 A N 0.652 123.484 122.820 0.020 0.000 1.933 64 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 64 A C 1.773 179.325 177.584 -0.054 0.000 1.175 64 A CA 1.382 53.389 52.037 -0.050 0.000 0.628 64 A CB -0.297 18.747 19.000 0.074 0.000 0.814 64 A HN 0.421 nan 8.150 nan 0.000 0.444 65 E N -0.122 120.068 120.200 -0.016 0.000 2.474 65 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 65 E C 1.935 178.509 176.600 -0.043 0.000 1.039 65 E CA 0.469 56.854 56.400 -0.024 0.000 0.881 65 E CB 0.129 29.826 29.700 -0.004 0.000 0.970 65 E HN 0.791 nan 8.360 nan 0.000 0.486 66 S N 0.251 115.923 115.700 -0.048 0.000 2.387 66 S HA -0.176 4.293 4.470 -0.001 0.000 0.230 66 S C 1.922 176.449 174.600 -0.123 0.000 1.035 66 S CA 0.840 58.999 58.200 -0.068 0.000 1.014 66 S CB -0.805 62.375 63.200 -0.032 0.000 0.836 66 S HN 0.369 nan 8.310 nan 0.000 0.466 67 G N 0.967 109.690 108.800 -0.129 0.000 2.283 67 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.280 67 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.280 67 G C 0.168 174.970 174.900 -0.163 0.000 1.029 67 G CA 0.596 45.626 45.100 -0.116 0.000 0.840 67 G HN 1.655 nan 8.290 nan 0.000 0.505 68 V N -3.651 116.086 119.914 -0.295 0.000 3.093 68 V HA 0.910 5.029 4.120 -0.001 0.000 0.320 68 V C 0.423 176.202 176.094 -0.527 0.000 1.093 68 V CA -1.214 60.848 62.300 -0.397 0.000 1.016 68 V CB 2.319 33.843 31.823 -0.498 0.000 1.096 68 V HN 0.505 nan 8.190 nan 0.000 0.452 69 V N 1.061 120.685 119.914 -0.484 0.000 2.495 69 V HA 0.341 4.461 4.120 -0.001 0.000 0.298 69 V C -0.721 175.139 176.094 -0.390 0.000 1.031 69 V CA -0.282 61.733 62.300 -0.475 0.000 0.871 69 V CB 1.627 33.227 31.823 -0.372 0.000 0.988 69 V HN 1.014 nan 8.190 nan 0.000 0.432 70 W N 4.111 125.329 121.300 -0.137 0.000 1.438 70 W HA 0.276 4.936 4.660 -0.000 0.000 0.455 70 W C 1.244 177.696 176.519 -0.111 0.000 0.656 70 W CA -0.637 56.629 57.345 -0.132 0.000 2.049 70 W CB 0.109 29.482 29.460 -0.145 0.000 1.683 70 W HN 0.675 nan 8.180 nan 0.000 0.228 71 T N -2.066 112.539 114.554 0.084 0.000 2.828 71 T HA 0.140 4.490 4.350 -0.001 0.000 0.290 71 T C -1.553 173.193 174.700 0.076 0.000 1.019 71 T CA -1.426 60.701 62.100 0.045 0.000 1.031 71 T CB 1.374 70.245 68.868 0.004 0.000 1.001 71 T HN -0.085 nan 8.240 nan 0.000 0.531 72 P HA -0.073 nan 4.420 nan 0.000 0.216 72 P C 0.978 178.310 177.300 0.054 0.000 1.150 72 P CA 0.973 64.096 63.100 0.039 0.000 0.837 72 P CB -0.004 31.706 31.700 0.016 0.000 0.786 73 D N -1.265 119.166 120.400 0.051 0.000 2.144 73 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 73 D C 1.935 178.287 176.300 0.088 0.000 0.978 73 D CA 0.899 54.935 54.000 0.060 0.000 0.833 73 D CB -0.683 40.146 40.800 0.048 0.000 0.961 73 D HN -0.005 nan 8.370 nan 0.000 0.470 74 V N 0.709 120.685 119.914 0.104 0.000 2.453 74 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 74 V C 2.549 178.726 176.094 0.139 0.000 1.048 74 V CA 0.890 63.273 62.300 0.138 0.000 1.049 74 V CB -0.363 31.527 31.823 0.111 0.000 0.672 74 V HN 0.180 nan 8.190 nan 0.000 0.457 75 L N 0.310 121.640 121.223 0.180 0.000 2.083 75 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 75 L C 2.457 179.374 176.870 0.077 0.000 1.083 75 L CA 1.856 56.774 54.840 0.130 0.000 0.752 75 L CB -0.671 41.426 42.059 0.064 0.000 0.899 75 L HN 0.415 nan 8.230 nan 0.000 0.433 76 D N 0.137 120.576 120.400 0.066 0.000 2.106 76 D HA -0.183 4.457 4.640 -0.001 0.000 0.191 76 D C 2.033 178.365 176.300 0.053 0.000 0.997 76 D CA 1.813 55.846 54.000 0.054 0.000 0.834 76 D CB -0.054 40.779 40.800 0.056 0.000 0.956 76 D HN 0.073 nan 8.370 nan 0.000 0.448 77 V N -0.148 119.808 119.914 0.070 0.000 2.358 77 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 77 V C 2.312 178.436 176.094 0.050 0.000 1.047 77 V CA 1.784 64.150 62.300 0.110 0.000 1.035 77 V CB -1.011 30.953 31.823 0.236 0.000 0.658 77 V HN 0.285 nan 8.190 nan 0.000 0.452 78 Y N 0.956 121.038 120.300 -0.363 0.000 2.097 78 Y HA -0.218 4.331 4.550 -0.000 0.000 0.282 78 Y C 2.177 178.007 175.900 -0.117 0.000 1.152 78 Y CA 1.717 59.517 58.100 -0.499 0.000 1.136 78 Y CB -0.397 37.642 38.460 -0.703 0.000 0.975 78 Y HN 0.134 nan 8.280 nan 0.000 0.498 79 L N 0.357 121.496 121.223 -0.141 0.000 2.275 79 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 79 L C 2.490 179.331 176.870 -0.048 0.000 1.119 79 L CA 1.557 56.319 54.840 -0.129 0.000 0.790 79 L CB -0.556 41.504 42.059 0.003 0.000 0.919 79 L HN 0.380 nan 8.230 nan 0.000 0.443 80 E N 0.469 120.647 120.200 -0.036 0.000 2.106 80 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 80 E C 0.507 177.066 176.600 -0.067 0.000 0.984 80 E CA 0.739 57.124 56.400 -0.026 0.000 0.806 80 E CB 0.383 30.091 29.700 0.013 0.000 0.750 80 E HN 0.254 nan 8.360 nan 0.000 0.458 81 N N -0.051 118.611 118.700 -0.063 0.000 2.969 81 N HA 0.180 4.920 4.740 -0.001 0.000 0.230 81 N C -2.962 172.533 175.510 -0.025 0.000 1.397 81 N CA -1.324 51.689 53.050 -0.062 0.000 0.762 81 N CB 1.213 39.698 38.487 -0.004 0.000 1.495 81 N HN -0.170 nan 8.380 nan 0.000 0.583 85 F N 1.965 121.997 119.950 0.137 0.000 2.234 85 F HA 0.274 4.800 4.527 -0.001 0.000 0.296 85 F C 1.043 176.973 175.800 0.215 0.000 1.089 85 F CA 1.064 59.185 58.000 0.202 0.000 1.343 85 F CB 0.466 39.671 39.000 0.341 0.000 1.040 85 F HN 0.016 nan 8.300 nan 0.000 0.498 86 M N 2.187 122.050 119.600 0.437 0.000 2.720 86 M HA 0.319 4.798 4.480 -0.001 0.000 0.250 86 M C -2.683 173.756 176.300 0.231 0.000 1.280 86 M CA -2.112 53.392 55.300 0.340 0.000 0.579 86 M CB 0.563 33.508 32.600 0.575 0.000 1.469 86 M HN -0.256 nan 8.290 nan 0.000 0.416 87 P HA 0.172 nan 4.420 nan 0.000 0.265 87 P C 0.761 178.125 177.300 0.107 0.000 1.193 87 P CA 1.360 64.525 63.100 0.107 0.000 0.765 87 P CB 0.764 32.502 31.700 0.063 0.000 0.823 88 G N 1.068 109.932 108.800 0.107 0.000 2.194 88 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 88 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 88 G C 0.468 175.454 174.900 0.142 0.000 0.987 88 G CA 0.264 45.428 45.100 0.107 0.000 0.635 88 G HN 0.829 nan 8.290 nan 0.000 0.520 89 T N 0.645 115.310 114.554 0.184 0.000 2.903 89 T HA 0.428 4.777 4.350 -0.001 0.000 0.314 89 T C 1.601 176.412 174.700 0.184 0.000 1.078 89 T CA 1.067 63.304 62.100 0.229 0.000 1.114 89 T CB 0.450 69.501 68.868 0.306 0.000 0.987 89 T HN 0.615 nan 8.240 nan 0.000 0.548 90 K N 3.602 124.119 120.400 0.194 0.000 2.397 90 K HA 0.246 4.565 4.320 -0.001 0.000 0.202 90 K C 0.706 177.395 176.600 0.148 0.000 1.022 90 K CA -0.329 56.048 56.287 0.150 0.000 1.141 90 K CB 0.035 32.618 32.500 0.138 0.000 0.857 90 K HN 0.541 nan 8.250 nan 0.000 0.514 91 M N 2.390 122.100 119.600 0.183 0.000 2.220 91 M HA 0.074 4.553 4.480 -0.001 0.000 0.343 91 M C -0.814 175.572 176.300 0.145 0.000 1.470 91 M CA 0.301 55.701 55.300 0.166 0.000 1.161 91 M CB 0.796 33.532 32.600 0.226 0.000 1.737 91 M HN 0.001 nan 8.290 nan 0.000 0.464 92 S N 6.284 122.054 115.700 0.115 0.000 4.120 92 S HA 0.277 4.746 4.470 -0.001 0.000 0.196 92 S C -1.054 173.649 174.600 0.171 0.000 1.447 92 S CA -0.272 57.991 58.200 0.105 0.000 0.939 92 S CB -0.765 62.475 63.200 0.065 0.000 1.496 92 S HN 0.572 nan 8.310 nan 0.000 0.460 93 F N 1.248 121.179 119.950 -0.032 0.000 2.562 93 F HA 0.594 5.120 4.527 -0.001 0.000 0.319 93 F C 0.496 176.253 175.800 -0.071 0.000 1.154 93 F CA -1.153 56.811 58.000 -0.061 0.000 0.931 93 F CB 0.837 39.788 39.000 -0.083 0.000 1.198 93 F HN 0.247 nan 8.300 nan 0.000 0.444 94 A N 3.727 126.178 122.820 -0.616 0.000 1.929 94 A HA 0.530 4.850 4.320 -0.001 0.000 0.216 94 A C 1.068 178.300 177.584 -0.586 0.000 1.176 94 A CA 1.072 52.831 52.037 -0.464 0.000 0.628 94 A CB -0.973 17.820 19.000 -0.346 0.000 0.816 94 A HN 1.801 nan 8.150 nan 0.000 0.444 95 G N -2.202 105.901 108.800 -1.162 0.000 2.335 95 G HA2 0.282 4.242 3.960 -0.001 0.000 0.592 95 G HA3 0.282 4.242 3.960 -0.001 0.000 0.592 95 G C -0.637 173.969 174.900 -0.491 0.000 1.442 95 G CA -0.561 44.102 45.100 -0.728 0.000 0.976 95 G HN 0.135 nan 8.290 nan 0.000 0.652 96 M N 1.817 121.369 119.600 -0.079 0.000 2.264 96 M HA 0.211 4.691 4.480 -0.001 0.000 0.340 96 M C 1.224 177.509 176.300 -0.024 0.000 1.420 96 M CA 0.059 55.375 55.300 0.027 0.000 1.254 96 M CB 0.666 33.340 32.600 0.123 0.000 1.575 96 M HN 0.616 nan 8.290 nan 0.000 0.452 97 K N 1.608 121.979 120.400 -0.049 0.000 2.323 97 K HA 0.085 4.405 4.320 -0.001 0.000 0.197 97 K C 0.056 176.646 176.600 -0.017 0.000 1.043 97 K CA 0.489 56.750 56.287 -0.043 0.000 0.997 97 K CB 0.390 32.853 32.500 -0.062 0.000 0.807 97 K HN 0.501 nan 8.250 nan 0.000 0.497 98 K N 2.614 123.010 120.400 -0.006 0.000 2.262 98 K HA 0.097 4.417 4.320 -0.001 0.000 0.282 98 K C -1.802 174.805 176.600 0.012 0.000 1.066 98 K CA -1.634 54.655 56.287 0.003 0.000 0.901 98 K CB 1.237 33.739 32.500 0.004 0.000 1.089 98 K HN -0.161 nan 8.250 nan 0.000 0.476 99 P HA -0.241 nan 4.420 nan 0.000 0.218 99 P C 1.103 178.416 177.300 0.021 0.000 1.148 99 P CA 1.270 64.381 63.100 0.018 0.000 0.822 99 P CB 0.493 32.203 31.700 0.017 0.000 0.784 100 Q N 0.872 120.683 119.800 0.017 0.000 2.079 100 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 100 Q C 2.202 178.216 176.000 0.023 0.000 0.974 100 Q CA 1.725 57.539 55.803 0.018 0.000 0.840 100 Q CB -0.679 28.067 28.738 0.014 0.000 0.898 100 Q HN 0.319 nan 8.270 nan 0.000 0.430 101 E N -0.400 119.815 120.200 0.024 0.000 2.072 101 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 101 E C 2.109 178.735 176.600 0.044 0.000 0.985 101 E CA 0.874 57.294 56.400 0.032 0.000 0.801 101 E CB -0.163 29.556 29.700 0.031 0.000 0.750 101 E HN 0.261 nan 8.360 nan 0.000 0.452 102 R N 0.690 121.216 120.500 0.044 0.000 2.091 102 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 102 R C 2.288 178.615 176.300 0.045 0.000 1.136 102 R CA 1.360 57.490 56.100 0.050 0.000 0.959 102 R CB -0.195 30.130 30.300 0.042 0.000 0.856 102 R HN 0.137 nan 8.270 nan 0.000 0.437 103 A N 0.942 123.783 122.820 0.036 0.000 1.902 103 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 103 A C 1.606 179.213 177.584 0.038 0.000 1.181 103 A CA 1.905 53.962 52.037 0.033 0.000 0.623 103 A CB -0.497 18.519 19.000 0.026 0.000 0.818 103 A HN 0.351 nan 8.150 nan 0.000 0.443 104 D N -0.247 120.178 120.400 0.041 0.000 2.097 104 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 104 D C 2.070 178.418 176.300 0.079 0.000 0.989 104 D CA 1.453 55.483 54.000 0.049 0.000 0.827 104 D CB -0.547 40.275 40.800 0.037 0.000 0.966 104 D HN 0.200 nan 8.370 nan 0.000 0.456 105 V N 1.128 121.093 119.914 0.085 0.000 2.332 105 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 105 V C 2.503 178.670 176.094 0.122 0.000 1.055 105 V CA 1.164 63.545 62.300 0.135 0.000 1.038 105 V CB -0.380 31.514 31.823 0.119 0.000 0.651 105 V HN 0.186 nan 8.190 nan 0.000 0.450 106 I N 0.423 121.030 120.570 0.062 0.000 2.226 106 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 106 I C 2.659 178.778 176.117 0.003 0.000 1.100 106 I CA 1.530 62.842 61.300 0.020 0.000 1.374 106 I CB -0.620 37.389 38.000 0.015 0.000 1.057 106 I HN 0.284 nan 8.210 nan 0.000 0.413 107 A N 0.145 122.982 122.820 0.028 0.000 1.940 107 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 107 A C 2.306 179.903 177.584 0.021 0.000 1.176 107 A CA 1.787 53.834 52.037 0.017 0.000 0.631 107 A CB -1.033 17.986 19.000 0.033 0.000 0.814 107 A HN 0.553 nan 8.150 nan 0.000 0.446 108 Y N 0.608 120.869 120.300 -0.065 0.000 2.145 108 Y HA -0.153 4.396 4.550 -0.000 0.000 0.286 108 Y C 1.926 177.728 175.900 -0.163 0.000 1.145 108 Y CA 1.741 59.778 58.100 -0.105 0.000 1.148 108 Y CB -0.491 37.909 38.460 -0.100 0.000 0.981 108 Y HN 0.207 nan 8.280 nan 0.000 0.507 109 L N 0.186 121.228 121.223 -0.302 0.000 2.081 109 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 109 L C 2.254 178.901 176.870 -0.373 0.000 1.080 109 L CA 1.954 56.548 54.840 -0.410 0.000 0.754 109 L CB -0.600 41.331 42.059 -0.213 0.000 0.893 109 L HN 0.326 nan 8.230 nan 0.000 0.433 110 E N -0.647 119.406 120.200 -0.246 0.000 2.274 110 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 110 E C 2.051 178.514 176.600 -0.228 0.000 0.996 110 E CA 1.506 57.790 56.400 -0.193 0.000 0.840 110 E CB -0.019 29.613 29.700 -0.112 0.000 0.772 110 E HN 0.589 nan 8.360 nan 0.000 0.491 111 T N -1.050 113.339 114.554 -0.274 0.000 3.085 111 T HA 0.026 4.376 4.350 -0.001 0.000 0.263 111 T C 1.155 175.668 174.700 -0.313 0.000 1.127 111 T CA 0.081 62.034 62.100 -0.244 0.000 1.103 111 T CB -0.155 68.602 68.868 -0.184 0.000 0.921 111 T HN 0.013 nan 8.240 nan 0.000 0.510 112 L N 2.439 123.379 121.223 -0.472 0.000 2.533 112 L HA 0.350 4.690 4.340 -0.001 0.000 0.239 112 L C 0.228 176.559 176.870 -0.897 0.000 1.376 112 L CA -0.308 54.178 54.840 -0.590 0.000 1.240 112 L CB -0.818 40.862 42.059 -0.633 0.000 1.487 112 L HN 0.453 nan 8.230 nan 0.000 0.419 113 K N -0.703 119.389 120.400 -0.513 0.000 2.508 113 K HA 0.932 5.252 4.320 -0.001 0.000 0.260 113 K C -0.202 176.356 176.600 -0.070 0.000 0.949 113 K CA -0.642 55.416 56.287 -0.382 0.000 0.834 113 K CB 2.488 34.843 32.500 -0.241 0.000 1.365 113 K HN 0.117 nan 8.250 nan 0.000 0.437 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.170 45.100 0.117 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925