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 2qw7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 2 Q N 1.885 121.527 119.800 -0.264 0.000 2.306 2 Q HA 0.684 5.024 4.340 -0.000 0.000 0.265 2 Q C -1.228 174.566 176.000 -0.342 0.000 1.022 2 Q CA -0.680 54.878 55.803 -0.409 0.000 0.853 2 Q CB 2.619 30.835 28.738 -0.870 0.000 1.327 2 Q HN 0.665 nan 8.270 nan 0.000 0.449 3 L N 1.256 122.297 121.223 -0.304 0.000 2.349 3 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 3 L C 0.053 176.721 176.870 -0.336 0.000 1.115 3 L CA -0.276 54.411 54.840 -0.256 0.000 0.820 3 L CB 0.810 42.726 42.059 -0.238 0.000 1.135 3 L HN 0.662 nan 8.230 nan 0.000 0.445 4 A N 3.858 126.506 122.820 -0.287 0.000 2.609 4 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 4 A C -1.384 176.043 177.584 -0.262 0.000 1.096 4 A CA -0.743 51.168 52.037 -0.210 0.000 0.684 4 A CB 1.939 20.937 19.000 -0.004 0.000 1.282 4 A HN 0.618 nan 8.150 nan 0.000 0.412 5 K N 0.574 120.847 120.400 -0.211 0.000 2.324 5 K HA 0.635 4.955 4.320 -0.000 0.000 0.253 5 K C -1.328 175.256 176.600 -0.027 0.000 0.932 5 K CA -0.557 55.630 56.287 -0.167 0.000 0.799 5 K CB 1.918 34.280 32.500 -0.231 0.000 1.154 5 K HN 0.477 nan 8.250 nan 0.000 0.425 6 V N 6.193 126.122 119.914 0.025 0.000 2.427 6 V HA 0.025 4.145 4.120 -0.000 0.000 0.268 6 V C 0.861 176.971 176.094 0.028 0.000 1.046 6 V CA -0.151 62.171 62.300 0.036 0.000 0.970 6 V CB 0.892 32.746 31.823 0.051 0.000 1.001 6 V HN 0.797 nan 8.190 nan 0.000 0.476 7 L N 4.330 125.559 121.223 0.011 0.000 2.202 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.205 7 L C 1.164 178.031 176.870 -0.005 0.000 1.083 7 L CA 1.882 56.720 54.840 -0.004 0.000 0.790 7 L CB -0.454 41.586 42.059 -0.032 0.000 0.942 7 L HN 0.883 nan 8.230 nan 0.000 0.452 8 G N -2.179 106.619 108.800 -0.004 0.000 2.364 8 G HA2 0.407 4.367 3.960 -0.000 0.000 0.286 8 G HA3 0.407 4.367 3.960 -0.000 0.000 0.286 8 G C -1.191 173.709 174.900 -0.000 0.000 1.241 8 G CA 0.152 45.250 45.100 -0.004 0.000 0.887 8 G HN 0.096 nan 8.290 nan 0.000 0.484 9 T N -2.490 112.062 114.554 -0.003 0.000 2.924 9 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 9 T C -1.092 173.604 174.700 -0.006 0.000 1.045 9 T CA -0.711 61.390 62.100 0.002 0.000 1.015 9 T CB 1.927 70.799 68.868 0.006 0.000 1.103 9 T HN 1.050 nan 8.240 nan 0.000 0.496 10 V N 2.231 122.145 119.914 0.000 0.000 2.487 10 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 10 V C -0.417 175.678 176.094 0.002 0.000 1.028 10 V CA -0.778 61.520 62.300 -0.002 0.000 0.860 10 V CB 1.704 33.528 31.823 0.001 0.000 0.991 10 V HN 0.916 nan 8.190 nan 0.000 0.427 11 V N 3.575 123.488 119.914 -0.001 0.000 2.398 11 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 11 V C 0.083 176.178 176.094 0.001 0.000 1.026 11 V CA -0.206 62.095 62.300 0.001 0.000 0.868 11 V CB 1.771 33.594 31.823 0.000 0.000 0.982 11 V HN 0.849 nan 8.190 nan 0.000 0.443 12 S N 2.507 118.209 115.700 0.004 0.000 2.672 12 S HA 0.434 4.904 4.470 -0.000 0.000 0.291 12 S C 0.540 175.143 174.600 0.004 0.000 1.145 12 S CA -0.302 57.900 58.200 0.004 0.000 1.013 12 S CB 1.971 65.175 63.200 0.006 0.000 1.017 12 S HN 0.790 nan 8.310 nan 0.000 0.487 13 T N 2.462 117.018 114.554 0.003 0.000 3.021 13 T HA 0.198 4.548 4.350 -0.000 0.000 0.245 13 T C 0.678 175.379 174.700 0.003 0.000 1.028 13 T CA 0.458 62.560 62.100 0.003 0.000 1.139 13 T CB 0.091 68.960 68.868 0.002 0.000 0.884 13 T HN 0.481 nan 8.240 nan 0.000 0.457 14 S N 2.102 117.804 115.700 0.003 0.000 2.473 14 S HA 0.469 4.939 4.470 -0.000 0.000 0.312 14 S C -0.475 174.127 174.600 0.003 0.000 1.087 14 S CA -0.386 57.816 58.200 0.003 0.000 1.077 14 S CB -0.233 62.968 63.200 0.002 0.000 1.065 14 S HN 0.256 nan 8.310 nan 0.000 0.510 15 K N 1.227 121.630 120.400 0.004 0.000 2.499 15 K HA 0.397 4.717 4.320 -0.000 0.000 0.277 15 K C -0.729 175.873 176.600 0.004 0.000 1.025 15 K CA -1.025 55.264 56.287 0.005 0.000 0.900 15 K CB 1.260 33.763 32.500 0.006 0.000 1.494 15 K HN 0.440 nan 8.250 nan 0.000 0.442 16 T N 0.285 114.842 114.554 0.005 0.000 2.901 16 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 16 T C -2.068 172.634 174.700 0.005 0.000 1.012 16 T CA -1.308 60.794 62.100 0.004 0.000 1.135 16 T CB 0.552 69.423 68.868 0.004 0.000 0.936 16 T HN 0.228 nan 8.240 nan 0.000 0.539 17 P HA -0.118 nan 4.420 nan 0.000 0.217 17 P C 1.132 178.435 177.300 0.005 0.000 1.148 17 P CA 0.875 63.978 63.100 0.004 0.000 0.834 17 P CB 0.018 31.720 31.700 0.003 0.000 0.783 18 N N -1.340 117.363 118.700 0.005 0.000 2.515 18 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 18 N C 1.027 176.540 175.510 0.006 0.000 1.109 18 N CA 0.436 53.490 53.050 0.005 0.000 0.903 18 N CB -0.298 38.192 38.487 0.005 0.000 0.969 18 N HN 0.156 nan 8.380 nan 0.000 0.450 19 L N 0.670 121.897 121.223 0.007 0.000 2.857 19 L HA 0.178 4.518 4.340 -0.000 0.000 0.249 19 L C 0.189 177.064 176.870 0.008 0.000 1.172 19 L CA 0.114 54.959 54.840 0.008 0.000 0.980 19 L CB -0.385 41.679 42.059 0.009 0.000 1.299 19 L HN -0.055 nan 8.230 nan 0.000 0.535 20 T N -2.817 111.741 114.554 0.007 0.000 2.832 20 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 20 T C 1.161 175.865 174.700 0.007 0.000 0.968 20 T CA -0.002 62.102 62.100 0.007 0.000 1.107 20 T CB 1.243 70.115 68.868 0.006 0.000 0.916 20 T HN 0.508 nan 8.240 nan 0.000 0.517 21 G N 1.366 110.171 108.800 0.008 0.000 2.176 21 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 21 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 21 G C 0.083 174.989 174.900 0.010 0.000 0.979 21 G CA -0.056 45.049 45.100 0.008 0.000 0.641 21 G HN 1.414 nan 8.290 nan 0.000 0.530 22 V N 0.699 120.619 119.914 0.011 0.000 2.407 22 V HA 0.735 4.855 4.120 -0.000 0.000 0.278 22 V C 0.492 176.595 176.094 0.014 0.000 1.037 22 V CA -0.629 61.679 62.300 0.013 0.000 0.900 22 V CB 1.374 33.205 31.823 0.014 0.000 0.983 22 V HN 0.442 nan 8.190 nan 0.000 0.459 23 K N 6.776 127.186 120.400 0.016 0.000 2.349 23 K HA 0.419 4.739 4.320 -0.000 0.000 0.288 23 K C -1.062 175.551 176.600 0.021 0.000 1.058 23 K CA 0.200 56.498 56.287 0.017 0.000 0.953 23 K CB 0.414 32.925 32.500 0.018 0.000 0.997 23 K HN 0.726 nan 8.250 nan 0.000 0.477 24 L N 6.484 127.719 121.223 0.020 0.000 2.280 24 L HA 0.426 4.766 4.340 -0.000 0.000 0.287 24 L C -0.614 176.272 176.870 0.026 0.000 1.023 24 L CA -0.725 54.130 54.840 0.025 0.000 0.819 24 L CB 0.724 42.797 42.059 0.023 0.000 1.212 24 L HN 0.463 nan 8.230 nan 0.000 0.420 25 L N 4.152 125.395 121.223 0.034 0.000 2.317 25 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 25 L C -0.367 176.531 176.870 0.046 0.000 1.024 25 L CA -0.808 54.053 54.840 0.035 0.000 0.810 25 L CB 2.084 44.167 42.059 0.040 0.000 1.240 25 L HN 0.417 nan 8.230 nan 0.000 0.427 26 L N 5.267 126.508 121.223 0.029 0.000 2.295 26 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 26 L C -0.280 176.614 176.870 0.041 0.000 1.079 26 L CA -0.116 54.740 54.840 0.026 0.000 0.830 26 L CB 0.918 42.949 42.059 -0.046 0.000 1.200 26 L HN 0.383 nan 8.230 nan 0.000 0.438 27 V N 2.915 122.884 119.914 0.092 0.000 2.350 27 V HA 0.487 4.607 4.120 -0.000 0.000 0.285 27 V C -0.171 176.015 176.094 0.153 0.000 1.014 27 V CA -0.756 61.608 62.300 0.107 0.000 0.831 27 V CB 1.021 32.919 31.823 0.125 0.000 1.000 27 V HN 0.865 nan 8.190 nan 0.000 0.433 28 Q N 4.430 124.284 119.800 0.089 0.000 2.304 28 Q HA 0.420 4.760 4.340 -0.000 0.000 0.260 28 Q C -0.755 175.358 176.000 0.188 0.000 0.965 28 Q CA -0.449 55.404 55.803 0.084 0.000 0.898 28 Q CB 0.771 29.511 28.738 0.004 0.000 1.196 28 Q HN 0.791 nan 8.270 nan 0.000 0.402 29 F N 3.053 122.971 119.950 -0.054 0.000 2.506 29 F HA 0.092 4.619 4.527 0.000 0.000 0.351 29 F C 0.065 175.764 175.800 -0.168 0.000 1.136 29 F CA -0.876 57.059 58.000 -0.109 0.000 1.298 29 F CB 0.572 39.527 39.000 -0.075 0.000 1.145 29 F HN 0.395 nan 8.300 nan 0.000 0.593 30 L N 2.373 123.539 121.223 -0.095 0.000 2.346 30 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 30 L C -0.215 176.560 176.870 -0.158 0.000 1.007 30 L CA -0.686 54.017 54.840 -0.229 0.000 0.818 30 L CB 1.468 43.205 42.059 -0.538 0.000 1.284 30 L HN 0.555 nan 8.230 nan 0.000 0.424 31 D N -0.858 119.474 120.400 -0.113 0.000 2.506 31 D HA 0.115 4.755 4.640 -0.000 0.000 0.272 31 D C 1.089 177.355 176.300 -0.057 0.000 1.214 31 D CA 0.087 54.049 54.000 -0.064 0.000 1.067 31 D CB 0.159 40.944 40.800 -0.025 0.000 1.117 31 D HN 0.531 nan 8.370 nan 0.000 0.578 32 T N -1.963 112.578 114.554 -0.022 0.000 2.929 32 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 32 T C 0.911 175.634 174.700 0.039 0.000 1.085 32 T CA 1.081 63.184 62.100 0.006 0.000 1.125 32 T CB -0.388 68.485 68.868 0.008 0.000 0.874 32 T HN 0.398 nan 8.240 nan 0.000 0.494 33 K N 0.331 120.754 120.400 0.038 0.000 2.570 33 K HA 0.385 4.705 4.320 -0.000 0.000 0.210 33 K C 1.161 177.827 176.600 0.110 0.000 1.048 33 K CA 0.197 56.528 56.287 0.073 0.000 1.167 33 K CB 0.250 32.784 32.500 0.056 0.000 0.892 33 K HN 0.356 nan 8.250 nan 0.000 0.480 34 G N 1.541 110.392 108.800 0.085 0.000 2.203 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 34 G C -0.119 174.755 174.900 -0.042 0.000 1.012 34 G CA 0.312 45.444 45.100 0.054 0.000 0.749 34 G HN 0.288 nan 8.290 nan 0.000 0.512 35 Q N 0.093 119.869 119.800 -0.041 0.000 2.230 35 Q HA 0.563 4.903 4.340 -0.000 0.000 0.248 35 Q C -2.207 173.745 176.000 -0.079 0.000 0.915 35 Q CA -2.037 53.747 55.803 -0.031 0.000 0.900 35 Q CB 1.419 30.160 28.738 0.006 0.000 1.229 35 Q HN 0.215 nan 8.270 nan 0.000 0.439 36 P HA 0.141 nan 4.420 nan 0.000 0.276 36 P C -0.787 176.501 177.300 -0.020 0.000 1.235 36 P CA 0.043 63.109 63.100 -0.056 0.000 0.772 36 P CB 0.578 32.254 31.700 -0.039 0.000 0.871 37 L N 2.629 123.853 121.223 0.002 0.000 2.400 37 L HA 0.302 4.642 4.340 -0.000 0.000 0.264 37 L C 1.665 178.545 176.870 0.017 0.000 1.061 37 L CA -0.576 54.279 54.840 0.025 0.000 0.799 37 L CB 0.659 42.761 42.059 0.071 0.000 1.240 37 L HN 0.250 nan 8.230 nan 0.000 0.461 38 E N -0.247 119.959 120.200 0.010 0.000 2.112 38 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 38 E C 0.027 176.622 176.600 -0.008 0.000 0.979 38 E CA 0.440 56.844 56.400 0.007 0.000 0.814 38 E CB 0.135 29.838 29.700 0.006 0.000 0.762 38 E HN 0.230 nan 8.360 nan 0.000 0.460 39 R N 1.033 121.486 120.500 -0.077 0.000 2.640 39 R HA 0.076 4.416 4.340 -0.000 0.000 0.270 39 R C -0.236 175.718 176.300 -0.575 0.000 1.024 39 R CA 0.304 56.213 56.100 -0.318 0.000 1.085 39 R CB -0.214 29.907 30.300 -0.298 0.000 0.963 39 R HN 0.177 nan 8.270 nan 0.000 0.426 40 Y N -1.968 117.829 120.300 -0.839 0.000 2.689 40 Y HA 0.646 5.196 4.550 -0.000 0.000 0.333 40 Y C -0.968 174.532 175.900 -0.666 0.000 1.190 40 Y CA -1.202 56.433 58.100 -0.775 0.000 1.063 40 Y CB 1.655 39.920 38.460 -0.325 0.000 1.294 40 Y HN 0.295 nan 8.280 nan 0.000 0.466 41 E N 0.633 120.736 120.200 -0.162 0.000 2.331 41 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 41 E C -1.681 175.038 176.600 0.199 0.000 0.895 41 E CA -0.903 55.469 56.400 -0.046 0.000 0.753 41 E CB 2.990 32.723 29.700 0.054 0.000 1.216 41 E HN 0.601 nan 8.360 nan 0.000 0.434 42 V N 1.912 121.929 119.914 0.171 0.000 2.353 42 V HA 0.512 4.632 4.120 -0.000 0.000 0.264 42 V C 0.053 176.197 176.094 0.083 0.000 1.049 42 V CA -0.253 62.128 62.300 0.135 0.000 0.896 42 V CB 0.655 32.550 31.823 0.119 0.000 1.025 42 V HN 0.672 nan 8.190 nan 0.000 0.475 43 A N 4.325 127.193 122.820 0.080 0.000 2.340 43 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 43 A C 0.479 178.091 177.584 0.048 0.000 1.140 43 A CA -0.193 51.883 52.037 0.064 0.000 0.801 43 A CB 1.322 20.368 19.000 0.078 0.000 1.234 43 A HN 0.883 nan 8.150 nan 0.000 0.469 44 G N 0.219 109.041 108.800 0.037 0.000 2.483 44 G HA2 0.444 4.404 3.960 -0.000 0.000 0.248 44 G HA3 0.444 4.404 3.960 -0.000 0.000 0.248 44 G C -0.845 174.073 174.900 0.030 0.000 1.248 44 G CA -0.010 45.108 45.100 0.030 0.000 0.838 44 G HN 0.692 nan 8.290 nan 0.000 0.566 45 D N 0.657 121.073 120.400 0.028 0.000 2.408 45 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 45 D C 0.244 176.557 176.300 0.023 0.000 1.075 45 D CA -0.552 53.464 54.000 0.028 0.000 0.832 45 D CB 1.914 42.732 40.800 0.029 0.000 1.162 45 D HN 0.006 nan 8.370 nan 0.000 0.515 46 V N 3.487 123.414 119.914 0.022 0.000 3.528 46 V HA 0.079 4.199 4.120 -0.000 0.000 0.294 46 V C 1.052 177.157 176.094 0.020 0.000 1.404 46 V CA 0.246 62.558 62.300 0.019 0.000 1.065 46 V CB 0.925 32.758 31.823 0.017 0.000 0.904 46 V HN 0.575 nan 8.190 nan 0.000 0.435 47 V N -0.353 119.575 119.914 0.023 0.000 3.612 47 V HA 0.473 4.593 4.120 -0.000 0.000 0.268 47 V C 1.320 177.430 176.094 0.027 0.000 1.365 47 V CA 0.844 63.158 62.300 0.025 0.000 1.044 47 V CB 0.723 32.563 31.823 0.028 0.000 0.820 47 V HN 0.558 nan 8.190 nan 0.000 0.444 48 G N 1.355 110.172 108.800 0.028 0.000 2.325 48 G HA2 0.013 3.973 3.960 -0.000 0.000 0.248 48 G HA3 0.013 3.973 3.960 -0.000 0.000 0.248 48 G C 0.049 174.970 174.900 0.035 0.000 1.108 48 G CA 0.110 45.227 45.100 0.028 0.000 0.881 48 G HN 0.925 nan 8.290 nan 0.000 0.494 49 A N -0.578 122.265 122.820 0.039 0.000 2.304 49 A HA 0.964 5.284 4.320 -0.000 0.000 0.271 49 A C 0.990 178.602 177.584 0.047 0.000 1.091 49 A CA 0.623 52.689 52.037 0.049 0.000 0.812 49 A CB 1.234 20.267 19.000 0.055 0.000 1.056 49 A HN 1.906 nan 8.150 nan 0.000 0.489 50 G N -0.795 108.038 108.800 0.055 0.000 2.816 50 G HA2 0.532 4.492 3.960 -0.000 0.000 0.288 50 G HA3 0.532 4.492 3.960 -0.000 0.000 0.288 50 G C -0.740 174.196 174.900 0.059 0.000 1.334 50 G CA -0.896 44.234 45.100 0.050 0.000 0.978 50 G HN 0.951 nan 8.290 nan 0.000 0.493 51 L N 0.848 122.101 121.223 0.051 0.000 2.615 51 L HA 0.072 4.412 4.340 -0.000 0.000 0.284 51 L C 0.957 177.874 176.870 0.077 0.000 1.237 51 L CA 0.909 55.781 54.840 0.054 0.000 0.905 51 L CB -0.222 41.862 42.059 0.041 0.000 1.149 51 L HN 0.714 nan 8.230 nan 0.000 0.499 52 N N 1.044 119.799 118.700 0.091 0.000 2.936 52 N HA -0.243 4.497 4.740 -0.000 0.000 0.236 52 N C 0.063 175.703 175.510 0.217 0.000 0.930 52 N CA 1.436 54.569 53.050 0.138 0.000 0.966 52 N CB -1.099 37.463 38.487 0.125 0.000 1.090 52 N HN 0.849 nan 8.380 nan 0.000 0.592 53 E N -0.520 119.790 120.200 0.182 0.000 2.383 53 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 53 E C -0.413 176.362 176.600 0.293 0.000 1.050 53 E CA -0.417 56.117 56.400 0.222 0.000 0.896 53 E CB 0.406 30.192 29.700 0.144 0.000 0.982 53 E HN 0.074 nan 8.360 nan 0.000 0.424 54 W N 4.318 125.573 121.300 -0.075 0.000 2.315 54 W HA 0.366 5.026 4.660 -0.000 0.000 0.316 54 W C -0.376 176.097 176.519 -0.076 0.000 1.211 54 W CA -0.513 56.722 57.345 -0.183 0.000 1.201 54 W CB 0.724 29.869 29.460 -0.525 0.000 1.184 54 W HN 0.298 nan 8.180 nan 0.000 0.544 55 V N 1.652 121.620 119.914 0.090 0.000 3.160 55 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 55 V C -1.184 174.911 176.094 0.002 0.000 1.181 55 V CA -1.645 60.690 62.300 0.058 0.000 1.047 55 V CB 1.920 33.772 31.823 0.048 0.000 1.068 55 V HN 0.316 nan 8.190 nan 0.000 0.441 56 L N 2.143 123.368 121.223 0.004 0.000 2.282 56 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 56 L C -0.783 176.065 176.870 -0.037 0.000 1.033 56 L CA -0.815 54.006 54.840 -0.031 0.000 0.807 56 L CB 1.769 43.820 42.059 -0.014 0.000 1.209 56 L HN 0.568 nan 8.230 nan 0.000 0.423 57 V N 2.673 122.538 119.914 -0.082 0.000 2.357 57 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 57 V C 0.387 176.444 176.094 -0.062 0.000 1.018 57 V CA -0.631 61.636 62.300 -0.055 0.000 0.841 57 V CB 1.445 33.241 31.823 -0.045 0.000 0.991 57 V HN 0.844 nan 8.190 nan 0.000 0.437 58 A N 5.487 128.293 122.820 -0.023 0.000 2.301 58 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 58 A C 0.012 177.595 177.584 -0.001 0.000 1.185 58 A CA -0.437 51.589 52.037 -0.019 0.000 0.830 58 A CB 0.483 19.477 19.000 -0.010 0.000 1.112 58 A HN 0.830 nan 8.150 nan 0.000 0.508 59 R N 1.006 121.504 120.500 -0.004 0.000 2.720 59 R HA 0.711 5.051 4.340 -0.000 0.000 0.272 59 R C 1.074 177.377 176.300 0.006 0.000 0.991 59 R CA 0.914 57.022 56.100 0.012 0.000 1.010 59 R CB 1.436 31.748 30.300 0.021 0.000 1.141 59 R HN 1.642 nan 8.270 nan 0.000 0.494 60 G N 0.250 109.055 108.800 0.008 0.000 2.566 60 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 60 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 60 G C 0.701 175.602 174.900 0.002 0.000 1.225 60 G CA 0.401 45.503 45.100 0.002 0.000 0.966 60 G HN 0.789 nan 8.290 nan 0.000 0.560 61 S N 0.333 116.033 115.700 0.000 0.000 2.555 61 S HA 0.318 4.788 4.470 -0.000 0.000 0.230 61 S C 2.504 177.105 174.600 0.001 0.000 0.978 61 S CA 1.499 59.700 58.200 0.001 0.000 0.934 61 S CB -0.237 62.963 63.200 -0.000 0.000 0.766 61 S HN 2.066 nan 8.310 nan 0.000 0.533 62 A N 2.100 124.920 122.820 -0.000 0.000 1.933 62 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 62 A C 2.508 180.093 177.584 0.002 0.000 1.175 62 A CA 1.490 53.527 52.037 -0.001 0.000 0.628 62 A CB -1.483 17.515 19.000 -0.004 0.000 0.814 62 A HN 0.958 nan 8.150 nan 0.000 0.444 63 A N -0.521 122.301 122.820 0.004 0.000 2.139 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 63 A C 1.950 179.538 177.584 0.008 0.000 1.159 63 A CA 1.356 53.398 52.037 0.008 0.000 0.662 63 A CB -0.368 18.640 19.000 0.012 0.000 0.796 63 A HN 0.549 nan 8.150 nan 0.000 0.463 64 R N -1.233 119.270 120.500 0.006 0.000 2.546 64 R HA 0.146 4.486 4.340 -0.000 0.000 0.320 64 R C 0.097 176.399 176.300 0.005 0.000 1.021 64 R CA -0.197 55.906 56.100 0.006 0.000 1.088 64 R CB 0.329 30.631 30.300 0.004 0.000 1.278 64 R HN 0.068 nan 8.270 nan 0.000 0.557 65 K N 0.928 121.331 120.400 0.004 0.000 2.493 65 K HA 0.176 4.496 4.320 -0.000 0.000 0.207 65 K C 0.148 176.750 176.600 0.005 0.000 1.033 65 K CA 0.164 56.454 56.287 0.004 0.000 1.161 65 K CB 0.428 32.929 32.500 0.003 0.000 0.873 65 K HN 0.090 nan 8.250 nan 0.000 0.491 66 E N 0.959 121.162 120.200 0.006 0.000 2.227 66 E HA 0.171 4.521 4.350 -0.000 0.000 0.268 66 E C 1.032 177.636 176.600 0.006 0.000 0.990 66 E CA -0.363 56.041 56.400 0.007 0.000 0.856 66 E CB 1.595 31.300 29.700 0.008 0.000 1.159 66 E HN -0.049 nan 8.360 nan 0.000 0.401 67 R N 1.714 122.217 120.500 0.006 0.000 2.234 67 R HA -0.249 4.091 4.340 -0.000 0.000 0.241 67 R C 1.179 177.482 176.300 0.005 0.000 1.115 67 R CA 2.482 58.586 56.100 0.006 0.000 0.913 67 R CB -0.715 29.588 30.300 0.006 0.000 0.911 67 R HN 0.524 nan 8.270 nan 0.000 0.430 68 G N -1.207 107.597 108.800 0.006 0.000 3.707 68 G HA2 0.042 4.002 3.960 -0.000 0.000 0.286 68 G HA3 0.042 4.002 3.960 -0.000 0.000 0.286 68 G C -0.092 174.812 174.900 0.006 0.000 1.112 68 G CA -0.364 44.740 45.100 0.006 0.000 0.861 68 G HN 0.320 nan 8.290 nan 0.000 0.534 69 N N 0.264 118.968 118.700 0.006 0.000 2.203 69 N HA 0.064 4.804 4.740 -0.000 0.000 0.207 69 N C 2.114 177.627 175.510 0.006 0.000 1.130 69 N CA 0.441 53.495 53.050 0.007 0.000 0.861 69 N CB 0.853 39.345 38.487 0.008 0.000 1.005 69 N HN 0.261 nan 8.380 nan 0.000 0.507 70 G N 0.077 108.879 108.800 0.005 0.000 2.448 70 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 70 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 70 G C 0.885 175.787 174.900 0.004 0.000 1.127 70 G CA 0.624 45.726 45.100 0.004 0.000 0.766 70 G HN 0.209 nan 8.290 nan 0.000 0.552 71 D N -0.921 119.481 120.400 0.004 0.000 2.501 71 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 71 D C 0.833 177.135 176.300 0.004 0.000 1.198 71 D CA -0.380 53.622 54.000 0.003 0.000 0.830 71 D CB 0.279 41.081 40.800 0.003 0.000 1.014 71 D HN 0.111 nan 8.370 nan 0.000 0.496 72 R N 0.268 120.771 120.500 0.005 0.000 2.536 72 R HA 0.394 4.734 4.340 -0.000 0.000 0.279 72 R C -2.230 174.073 176.300 0.006 0.000 1.001 72 R CA -1.746 54.358 56.100 0.006 0.000 1.027 72 R CB 0.815 31.119 30.300 0.007 0.000 1.096 72 R HN -0.079 nan 8.270 nan 0.000 0.502 73 P HA 0.126 nan 4.420 nan 0.000 0.220 73 P C -0.926 176.378 177.300 0.006 0.000 1.778 73 P CA 0.126 63.229 63.100 0.005 0.000 0.912 73 P CB 0.021 31.724 31.700 0.005 0.000 1.861 74 L N 0.303 121.531 121.223 0.007 0.000 2.275 74 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 74 L C 1.153 178.028 176.870 0.009 0.000 1.046 74 L CA -0.153 54.694 54.840 0.010 0.000 0.805 74 L CB 1.161 43.227 42.059 0.013 0.000 1.193 74 L HN -0.146 nan 8.230 nan 0.000 0.426 75 D N 1.822 122.228 120.400 0.009 0.000 2.271 75 D HA 0.225 4.865 4.640 -0.000 0.000 0.206 75 D C 0.252 176.562 176.300 0.016 0.000 0.967 75 D CA 0.630 54.634 54.000 0.007 0.000 0.867 75 D CB 0.611 41.411 40.800 0.000 0.000 0.960 75 D HN 0.548 nan 8.370 nan 0.000 0.509 76 A N 0.100 122.934 122.820 0.024 0.000 2.488 76 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 76 A C -1.468 176.139 177.584 0.038 0.000 1.045 76 A CA -0.585 51.476 52.037 0.040 0.000 0.703 76 A CB 1.536 20.574 19.000 0.063 0.000 1.271 76 A HN 0.007 nan 8.150 nan 0.000 0.400 77 M N 2.644 122.264 119.600 0.033 0.000 2.327 77 M HA 0.537 5.017 4.480 -0.000 0.000 0.298 77 M C -1.537 174.779 176.300 0.027 0.000 1.065 77 M CA -0.711 54.606 55.300 0.028 0.000 0.916 77 M CB 1.988 34.599 32.600 0.018 0.000 1.630 77 M HN 0.409 nan 8.290 nan 0.000 0.442 78 V N 6.256 126.188 119.914 0.031 0.000 2.387 78 V HA 0.185 4.305 4.120 -0.000 0.000 0.260 78 V C 0.804 176.911 176.094 0.022 0.000 1.054 78 V CA 0.103 62.420 62.300 0.028 0.000 0.967 78 V CB 0.309 32.154 31.823 0.036 0.000 1.036 78 V HN 0.821 nan 8.190 nan 0.000 0.481 79 V N 2.142 122.065 119.914 0.015 0.000 3.621 79 V HA 0.714 4.834 4.120 -0.000 0.000 0.285 79 V C 0.740 176.845 176.094 0.018 0.000 1.346 79 V CA 0.646 62.954 62.300 0.014 0.000 1.104 79 V CB -0.012 31.815 31.823 0.006 0.000 0.913 79 V HN 0.829 nan 8.190 nan 0.000 0.432 80 G N -0.232 108.582 108.800 0.023 0.000 2.579 80 G HA2 0.581 4.541 3.960 -0.000 0.000 0.292 80 G HA3 0.581 4.541 3.960 -0.000 0.000 0.292 80 G C -1.545 173.383 174.900 0.048 0.000 1.484 80 G CA -0.815 44.304 45.100 0.033 0.000 0.813 80 G HN 0.133 nan 8.290 nan 0.000 0.515 81 I N 1.260 121.865 120.570 0.059 0.000 2.353 81 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 81 I C 0.121 176.301 176.117 0.104 0.000 0.992 81 I CA -0.735 60.616 61.300 0.086 0.000 1.268 81 I CB 1.639 39.688 38.000 0.082 0.000 1.387 81 I HN 0.216 nan 8.210 nan 0.000 0.478 82 I N 5.715 126.376 120.570 0.152 0.000 2.325 82 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 82 I C 0.691 176.942 176.117 0.224 0.000 1.019 82 I CA -0.096 61.315 61.300 0.186 0.000 1.302 82 I CB 1.017 39.162 38.000 0.241 0.000 1.401 82 I HN 0.643 nan 8.210 nan 0.000 0.485 83 D N 3.165 123.651 120.400 0.144 0.000 2.197 83 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 83 D C 0.681 177.005 176.300 0.041 0.000 0.963 83 D CA 1.338 55.383 54.000 0.074 0.000 0.864 83 D CB 0.670 41.485 40.800 0.025 0.000 1.009 83 D HN 0.436 nan 8.370 nan 0.000 0.479 84 T N 0.147 114.750 114.554 0.083 0.000 2.933 84 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 84 T C -1.520 173.255 174.700 0.125 0.000 1.092 84 T CA -0.533 61.603 62.100 0.061 0.000 1.008 84 T CB 1.930 70.798 68.868 -0.000 0.000 1.102 84 T HN -0.331 nan 8.240 nan 0.000 0.469 85 V N 5.189 125.195 119.914 0.152 0.000 2.376 85 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 85 V C -0.368 175.783 176.094 0.095 0.000 1.015 85 V CA -0.911 61.477 62.300 0.148 0.000 0.834 85 V CB 1.343 33.300 31.823 0.223 0.000 1.001 85 V HN 0.870 nan 8.190 nan 0.000 0.428 86 N N 3.038 121.776 118.700 0.063 0.000 2.417 86 N HA 0.657 5.397 4.740 -0.000 0.000 0.274 86 N C -0.220 175.314 175.510 0.040 0.000 0.987 86 N CA -0.530 52.544 53.050 0.041 0.000 0.912 86 N CB 2.385 40.886 38.487 0.023 0.000 1.177 86 N HN 0.599 nan 8.380 nan 0.000 0.490 87 V N -0.238 119.699 119.914 0.039 0.000 3.420 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 87 V C 1.230 177.338 176.094 0.024 0.000 1.201 87 V CA -0.482 61.838 62.300 0.034 0.000 0.995 87 V CB 0.651 32.499 31.823 0.042 0.000 1.244 87 V HN 0.575 nan 8.190 nan 0.000 0.466 88 A N -0.223 122.609 122.820 0.021 0.000 1.929 88 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 88 A C 2.358 179.951 177.584 0.014 0.000 1.176 88 A CA 2.175 54.221 52.037 0.015 0.000 0.628 88 A CB -1.007 18.001 19.000 0.014 0.000 0.816 88 A HN 1.301 nan 8.150 nan 0.000 0.444 89 S N -1.705 114.005 115.700 0.018 0.000 2.447 89 S HA 0.344 4.814 4.470 -0.000 0.000 0.233 89 S C 1.064 175.672 174.600 0.013 0.000 1.006 89 S CA 1.766 59.975 58.200 0.016 0.000 0.957 89 S CB -0.332 62.880 63.200 0.020 0.000 0.773 89 S HN 1.783 nan 8.310 nan 0.000 0.507 90 G N -0.031 108.778 108.800 0.015 0.000 2.247 90 G HA2 0.099 4.059 3.960 -0.000 0.000 0.229 90 G HA3 0.099 4.059 3.960 -0.000 0.000 0.229 90 G C -0.767 174.140 174.900 0.013 0.000 1.345 90 G CA -0.151 44.954 45.100 0.008 0.000 1.100 90 G HN 0.498 nan 8.290 nan 0.000 0.473 91 S N 0.491 116.192 115.700 0.001 0.000 2.481 91 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 91 S C 1.268 175.878 174.600 0.016 0.000 1.247 91 S CA -0.289 57.910 58.200 -0.002 0.000 1.053 91 S CB 0.679 63.856 63.200 -0.038 0.000 0.925 91 S HN 0.854 nan 8.310 nan 0.000 0.491 92 L N 5.623 126.881 121.223 0.058 0.000 2.249 92 L HA 0.373 4.713 4.340 -0.000 0.000 0.207 92 L C -0.300 176.642 176.870 0.120 0.000 1.090 92 L CA 1.257 56.162 54.840 0.108 0.000 0.802 92 L CB -0.361 41.795 42.059 0.162 0.000 0.947 92 L HN 0.854 nan 8.230 nan 0.000 0.453 93 Y N 0.394 120.629 120.300 -0.108 0.000 2.519 93 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 93 Y C -1.050 174.708 175.900 -0.237 0.000 1.089 93 Y CA -1.129 56.779 58.100 -0.319 0.000 1.025 93 Y CB 1.006 39.058 38.460 -0.680 0.000 1.318 93 Y HN -0.015 nan 8.280 nan 0.000 0.452 94 N N 4.745 122.859 118.700 -0.977 0.000 2.454 94 N HA 0.161 4.901 4.740 -0.000 0.000 0.291 94 N C -0.094 174.752 175.510 -1.108 0.000 1.079 94 N CA -0.473 52.132 53.050 -0.743 0.000 0.893 94 N CB 1.943 40.196 38.487 -0.391 0.000 1.512 94 N HN 0.929 nan 8.380 nan 0.000 0.497 95 K N 1.986 121.881 120.400 -0.842 0.000 2.280 95 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 95 K C 0.189 176.588 176.600 -0.336 0.000 1.047 95 K CA 0.757 56.702 56.287 -0.570 0.000 0.942 95 K CB 0.391 32.804 32.500 -0.144 0.000 0.739 95 K HN 0.398 nan 8.250 nan 0.000 0.457 96 R N 0.000 120.329 120.500 -0.285 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 96 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535