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 1fsk_1_D DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.506 174.900 -0.656 0.000 0.946 1 G CA 0.000 44.786 45.100 -0.523 0.000 0.502 2 V N 1.092 120.440 119.914 -0.943 0.000 2.658 2 V HA 0.330 4.449 4.120 -0.002 0.000 0.259 2 V C -1.235 174.474 176.094 -0.642 0.000 0.933 2 V CA -0.622 61.246 62.300 -0.721 0.000 0.871 2 V CB 0.241 31.731 31.823 -0.555 0.000 1.062 2 V HN 0.543 nan 8.190 nan 0.000 0.479 3 F N 2.128 121.958 119.950 -0.201 0.000 2.371 3 F HA 0.488 5.012 4.527 -0.005 0.000 0.363 3 F C 0.717 176.265 175.800 -0.421 0.000 1.122 3 F CA -0.873 56.923 58.000 -0.340 0.000 1.129 3 F CB 0.707 39.443 39.000 -0.440 0.000 1.173 3 F HN 0.441 nan 8.300 nan 0.000 0.489 4 N N 1.900 120.481 118.700 -0.198 0.000 2.424 4 N HA 0.244 4.983 4.740 -0.002 0.000 0.257 4 N C -1.564 173.780 175.510 -0.276 0.000 1.250 4 N CA -0.034 52.939 53.050 -0.129 0.000 0.946 4 N CB 0.419 38.878 38.487 -0.046 0.000 1.175 4 N HN 0.424 nan 8.380 nan 0.000 0.477 5 Y N -0.232 120.149 120.300 0.135 0.000 2.583 5 Y HA 0.209 4.758 4.550 -0.001 0.000 0.303 5 Y C -0.445 175.515 175.900 0.100 0.000 1.108 5 Y CA -0.734 57.427 58.100 0.101 0.000 1.252 5 Y CB -0.104 38.417 38.460 0.102 0.000 1.114 5 Y HN 0.559 nan 8.280 nan 0.000 0.594 6 E N 0.617 120.944 120.200 0.211 0.000 2.455 6 E HA 0.408 4.757 4.350 -0.002 0.000 0.259 6 E C -0.197 176.486 176.600 0.137 0.000 1.245 6 E CA 0.554 57.045 56.400 0.152 0.000 1.013 6 E CB 0.655 30.419 29.700 0.107 0.000 0.978 6 E HN 0.344 nan 8.360 nan 0.000 0.479 7 T N 0.332 114.952 114.554 0.110 0.000 2.749 7 T HA 0.349 4.698 4.350 -0.002 0.000 0.310 7 T C -1.277 173.468 174.700 0.075 0.000 1.496 7 T CA -0.839 61.314 62.100 0.088 0.000 1.006 7 T CB 1.753 70.677 68.868 0.093 0.000 1.457 7 T HN 0.426 nan 8.240 nan 0.000 0.497 8 E N -0.193 120.041 120.200 0.056 0.000 2.430 8 E HA 0.703 5.052 4.350 -0.002 0.000 0.279 8 E C -1.394 175.223 176.600 0.028 0.000 1.003 8 E CA -0.808 55.619 56.400 0.046 0.000 0.801 8 E CB 2.636 32.360 29.700 0.040 0.000 1.313 8 E HN 0.611 nan 8.360 nan 0.000 0.459 9 T N 0.012 114.577 114.554 0.018 0.000 2.770 9 T HA 0.367 4.716 4.350 -0.002 0.000 0.323 9 T C -1.630 173.065 174.700 -0.010 0.000 1.683 9 T CA -0.454 61.645 62.100 -0.002 0.000 1.024 9 T CB 1.474 70.332 68.868 -0.016 0.000 1.557 9 T HN 0.489 nan 8.240 nan 0.000 0.494 10 T N 0.983 115.526 114.554 -0.019 0.000 2.942 10 T HA 0.868 5.217 4.350 -0.002 0.000 0.289 10 T C -0.496 174.182 174.700 -0.038 0.000 1.044 10 T CA -0.921 61.167 62.100 -0.021 0.000 1.023 10 T CB 1.642 70.503 68.868 -0.011 0.000 1.123 10 T HN 0.758 nan 8.240 nan 0.000 0.512 11 S N -0.733 114.946 115.700 -0.035 0.000 2.565 11 S HA 0.411 4.880 4.470 -0.002 0.000 0.269 11 S C 0.922 175.505 174.600 -0.028 0.000 1.153 11 S CA -0.211 57.962 58.200 -0.044 0.000 0.835 11 S CB 1.370 64.527 63.200 -0.073 0.000 1.122 11 S HN 1.013 nan 8.310 nan 0.000 0.462 12 V N 1.961 121.861 119.914 -0.023 0.000 2.407 12 V HA 0.272 4.391 4.120 -0.002 0.000 0.245 12 V C 1.085 177.173 176.094 -0.011 0.000 1.041 12 V CA 0.598 62.892 62.300 -0.011 0.000 1.040 12 V CB -0.917 30.904 31.823 -0.005 0.000 0.671 12 V HN 0.763 nan 8.190 nan 0.000 0.455 13 I N 1.969 122.529 120.570 -0.017 0.000 2.821 13 I HA 0.160 4.329 4.170 -0.002 0.000 0.294 13 I C -2.312 173.789 176.117 -0.027 0.000 1.210 13 I CA -1.568 59.723 61.300 -0.016 0.000 1.430 13 I CB -1.175 36.809 38.000 -0.027 0.000 1.356 13 I HN 0.202 nan 8.210 nan 0.000 0.563 14 P HA 0.050 nan 4.420 nan 0.000 0.266 14 P C 0.662 177.909 177.300 -0.089 0.000 1.195 14 P CA 0.167 63.249 63.100 -0.030 0.000 0.768 14 P CB 0.806 32.504 31.700 -0.004 0.000 0.838 15 A N 4.750 127.494 122.820 -0.126 0.000 1.882 15 A HA -0.317 4.002 4.320 -0.002 0.000 0.220 15 A C 2.149 179.387 177.584 -0.577 0.000 1.253 15 A CA 3.036 54.895 52.037 -0.297 0.000 0.664 15 A CB -1.852 16.992 19.000 -0.260 0.000 0.838 15 A HN 0.574 nan 8.150 nan 0.000 0.460 16 A N -0.322 122.132 122.820 -0.610 0.000 1.891 16 A HA -0.377 3.942 4.320 -0.002 0.000 0.221 16 A C 2.229 179.696 177.584 -0.195 0.000 1.394 16 A CA 3.452 55.213 52.037 -0.461 0.000 0.730 16 A CB -1.000 18.015 19.000 0.024 0.000 0.845 16 A HN 0.717 nan 8.150 nan 0.000 0.471 17 R N -0.795 119.670 120.500 -0.058 0.000 2.094 17 R HA -0.175 4.164 4.340 -0.002 0.000 0.239 17 R C 2.118 178.400 176.300 -0.030 0.000 1.137 17 R CA 2.062 58.168 56.100 0.011 0.000 0.943 17 R CB -0.625 29.698 30.300 0.039 0.000 0.850 17 R HN 0.475 nan 8.270 nan 0.000 0.433 18 L N 0.451 121.637 121.223 -0.062 0.000 2.081 18 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 18 L C 2.005 178.881 176.870 0.011 0.000 1.080 18 L CA 1.719 56.530 54.840 -0.048 0.000 0.754 18 L CB -0.744 41.282 42.059 -0.055 0.000 0.893 18 L HN 0.305 nan 8.230 nan 0.000 0.433 19 F N 0.547 120.381 119.950 -0.195 0.000 2.051 19 F HA -0.215 4.311 4.527 -0.002 0.000 0.296 19 F C 2.316 178.082 175.800 -0.057 0.000 1.122 19 F CA 2.069 59.994 58.000 -0.125 0.000 1.201 19 F CB -0.537 38.320 39.000 -0.238 0.000 0.978 19 F HN 0.052 nan 8.300 nan 0.000 0.472 20 K N 0.480 120.814 120.400 -0.110 0.000 2.000 20 K HA -0.241 4.078 4.320 -0.002 0.000 0.218 20 K C 2.276 178.719 176.600 -0.262 0.000 1.053 20 K CA 1.765 57.959 56.287 -0.155 0.000 0.946 20 K CB -0.986 31.562 32.500 0.080 0.000 0.723 20 K HN 0.369 nan 8.250 nan 0.000 0.446 21 A N 1.615 124.248 122.820 -0.312 0.000 1.836 21 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 21 A C 2.087 179.384 177.584 -0.477 0.000 1.214 21 A CA 1.828 53.447 52.037 -0.696 0.000 0.636 21 A CB -1.179 17.394 19.000 -0.711 0.000 0.847 21 A HN 0.376 nan 8.150 nan 0.000 0.451 22 F N -0.099 119.607 119.950 -0.407 0.000 2.154 22 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 22 F C 1.797 177.413 175.800 -0.306 0.000 1.087 22 F CA 1.441 59.285 58.000 -0.261 0.000 1.274 22 F CB 0.010 38.958 39.000 -0.087 0.000 1.009 22 F HN 0.134 nan 8.300 nan 0.000 0.485 23 I N -0.828 119.428 120.570 -0.523 0.000 3.649 23 I HA -0.096 4.073 4.170 -0.002 0.000 0.234 23 I C 2.441 178.114 176.117 -0.739 0.000 1.053 23 I CA 0.543 61.370 61.300 -0.789 0.000 1.538 23 I CB -1.453 36.025 38.000 -0.870 0.000 1.445 23 I HN 0.018 nan 8.210 nan 0.000 0.464 24 L N 0.770 121.559 121.223 -0.722 0.000 1.976 24 L HA -0.295 4.044 4.340 -0.002 0.000 0.223 24 L C 1.882 178.557 176.870 -0.325 0.000 1.081 24 L CA 2.483 57.055 54.840 -0.446 0.000 0.784 24 L CB -0.799 41.059 42.059 -0.334 0.000 0.896 24 L HN 0.348 nan 8.230 nan 0.000 0.438 25 D N -0.750 119.468 120.400 -0.304 0.000 2.349 25 D HA 0.048 4.687 4.640 -0.002 0.000 0.214 25 D C 1.967 178.006 176.300 -0.436 0.000 1.063 25 D CA 0.633 54.489 54.000 -0.241 0.000 0.847 25 D CB 0.323 41.119 40.800 -0.006 0.000 0.933 25 D HN 0.206 nan 8.370 nan 0.000 0.513 26 G N 0.711 109.117 108.800 -0.656 0.000 2.547 26 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.221 26 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.221 26 G C 1.143 175.212 174.900 -1.386 0.000 1.140 26 G CA 1.173 45.567 45.100 -1.177 0.000 0.760 26 G HN 0.308 nan 8.290 nan 0.000 0.583 27 D N 0.033 119.988 120.400 -0.741 0.000 2.407 27 D HA 0.020 4.659 4.640 -0.002 0.000 0.234 27 D C 1.700 177.838 176.300 -0.270 0.000 1.029 27 D CA 1.086 54.851 54.000 -0.392 0.000 0.937 27 D CB 0.001 40.681 40.800 -0.200 0.000 0.882 27 D HN 0.677 nan 8.370 nan 0.000 0.531 28 N N -1.217 117.278 118.700 -0.341 0.000 2.129 28 N HA -0.012 4.727 4.740 -0.002 0.000 0.222 28 N C 1.011 176.391 175.510 -0.217 0.000 1.303 28 N CA -0.202 52.728 53.050 -0.200 0.000 0.897 28 N CB -0.140 38.255 38.487 -0.154 0.000 1.093 28 N HN -0.012 nan 8.380 nan 0.000 0.501 29 L N -0.303 120.692 121.223 -0.381 0.000 2.162 29 L HA 0.401 4.740 4.340 -0.002 0.000 0.205 29 L C 1.160 177.895 176.870 -0.224 0.000 1.086 29 L CA 1.285 55.899 54.840 -0.376 0.000 0.778 29 L CB -0.802 40.928 42.059 -0.549 0.000 0.928 29 L HN -0.002 nan 8.230 nan 0.000 0.446 30 F N 0.855 120.731 119.950 -0.124 0.000 2.095 30 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 30 F C -0.251 175.527 175.800 -0.036 0.000 1.104 30 F CA 1.081 59.039 58.000 -0.070 0.000 1.232 30 F CB -2.619 36.343 39.000 -0.065 0.000 0.987 30 F HN 0.196 nan 8.300 nan 0.000 0.475 31 P HA -0.139 nan 4.420 nan 0.000 0.225 31 P C 1.477 178.814 177.300 0.061 0.000 1.148 31 P CA 1.443 64.596 63.100 0.089 0.000 0.779 31 P CB -0.094 31.634 31.700 0.047 0.000 0.780 32 K N 0.387 120.805 120.400 0.030 0.000 1.995 32 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 32 K C 1.818 178.451 176.600 0.055 0.000 1.041 32 K CA 1.722 58.021 56.287 0.019 0.000 0.942 32 K CB -0.515 31.957 32.500 -0.047 0.000 0.731 32 K HN 0.014 nan 8.250 nan 0.000 0.439 33 V N -1.812 118.132 119.914 0.050 0.000 2.719 33 V HA 0.212 4.331 4.120 -0.002 0.000 0.252 33 V C 1.172 177.336 176.094 0.116 0.000 1.065 33 V CA 1.173 63.534 62.300 0.102 0.000 1.086 33 V CB -0.008 31.870 31.823 0.092 0.000 0.700 33 V HN 0.285 nan 8.190 nan 0.000 0.467 34 A N -0.004 122.893 122.820 0.127 0.000 2.985 34 A HA 0.643 4.962 4.320 -0.002 0.000 0.303 34 A C -1.003 176.637 177.584 0.093 0.000 1.048 34 A CA -0.864 51.235 52.037 0.103 0.000 1.016 34 A CB -0.051 19.004 19.000 0.091 0.000 1.118 34 A HN 0.455 nan 8.150 nan 0.000 0.529 35 P HA -0.286 nan 4.420 nan 0.000 0.219 35 P C 1.585 178.933 177.300 0.079 0.000 1.149 35 P CA 1.700 64.848 63.100 0.079 0.000 0.835 35 P CB 0.224 31.963 31.700 0.066 0.000 0.778 36 Q N -1.599 118.242 119.800 0.069 0.000 2.424 36 Q HA 0.142 4.481 4.340 -0.002 0.000 0.204 36 Q C 1.579 177.620 176.000 0.069 0.000 0.933 36 Q CA 1.320 57.159 55.803 0.060 0.000 0.929 36 Q CB -0.713 28.047 28.738 0.037 0.000 1.037 36 Q HN 0.186 nan 8.270 nan 0.000 0.511 37 A N 1.161 124.033 122.820 0.087 0.000 1.919 37 A HA 0.363 4.682 4.320 -0.002 0.000 0.211 37 A C 0.996 178.743 177.584 0.272 0.000 1.310 37 A CA 0.140 52.239 52.037 0.104 0.000 0.651 37 A CB 0.268 19.297 19.000 0.049 0.000 0.996 37 A HN 0.239 nan 8.150 nan 0.000 0.479 38 I N 0.172 120.871 120.570 0.216 0.000 2.355 38 I HA 0.219 4.388 4.170 -0.002 0.000 0.288 38 I C 1.283 177.482 176.117 0.135 0.000 0.999 38 I CA -0.246 61.182 61.300 0.213 0.000 1.163 38 I CB 1.970 40.062 38.000 0.153 0.000 1.316 38 I HN 0.337 nan 8.210 nan 0.000 0.454 39 S N 4.631 120.394 115.700 0.105 0.000 2.329 39 S HA 0.027 4.496 4.470 -0.002 0.000 0.215 39 S C 0.671 175.288 174.600 0.029 0.000 1.031 39 S CA 1.187 59.427 58.200 0.066 0.000 0.985 39 S CB 0.204 63.440 63.200 0.061 0.000 0.917 39 S HN 0.792 nan 8.310 nan 0.000 0.441 40 S N -0.587 115.107 115.700 -0.011 0.000 2.547 40 S HA 0.690 5.159 4.470 -0.002 0.000 0.270 40 S C -1.380 173.190 174.600 -0.050 0.000 1.150 40 S CA -0.886 57.302 58.200 -0.020 0.000 0.850 40 S CB 1.814 65.002 63.200 -0.020 0.000 1.118 40 S HN 0.234 nan 8.310 nan 0.000 0.461 41 V N 1.922 121.812 119.914 -0.039 0.000 2.540 41 V HA 0.774 4.893 4.120 -0.002 0.000 0.302 41 V C -0.472 175.595 176.094 -0.045 0.000 1.035 41 V CA -0.524 61.748 62.300 -0.048 0.000 0.873 41 V CB 1.380 33.182 31.823 -0.035 0.000 0.992 41 V HN 1.093 nan 8.190 nan 0.000 0.428 42 E N 2.462 122.637 120.200 -0.043 0.000 2.340 42 E HA 0.484 4.833 4.350 -0.002 0.000 0.273 42 E C -1.307 175.275 176.600 -0.030 0.000 0.891 42 E CA -1.023 55.354 56.400 -0.037 0.000 0.757 42 E CB 1.713 31.390 29.700 -0.038 0.000 1.231 42 E HN 0.437 nan 8.360 nan 0.000 0.439 43 N N 3.675 122.359 118.700 -0.028 0.000 2.605 43 N HA 0.113 4.852 4.740 -0.002 0.000 0.258 43 N C 0.865 176.364 175.510 -0.018 0.000 1.156 43 N CA -0.170 52.868 53.050 -0.020 0.000 1.008 43 N CB 0.183 38.658 38.487 -0.019 0.000 1.354 43 N HN 0.547 nan 8.380 nan 0.000 0.509 44 I N -0.097 120.463 120.570 -0.016 0.000 2.236 44 I HA -0.214 3.955 4.170 -0.002 0.000 0.249 44 I C 0.831 176.940 176.117 -0.013 0.000 1.102 44 I CA 1.538 62.828 61.300 -0.017 0.000 1.365 44 I CB -0.269 37.724 38.000 -0.011 0.000 1.051 44 I HN 0.533 nan 8.210 nan 0.000 0.420 45 E N -0.415 119.780 120.200 -0.009 0.000 2.321 45 E HA 0.481 4.830 4.350 -0.002 0.000 0.281 45 E C -0.466 176.132 176.600 -0.004 0.000 0.910 45 E CA 0.003 56.399 56.400 -0.007 0.000 0.770 45 E CB 1.929 31.626 29.700 -0.006 0.000 1.225 45 E HN 0.259 nan 8.360 nan 0.000 0.417 46 G N 2.769 111.567 108.800 -0.004 0.000 2.662 46 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.686 46 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.686 46 G C -0.252 174.646 174.900 -0.003 0.000 1.271 46 G CA -0.244 44.855 45.100 -0.001 0.000 0.816 46 G HN 0.864 nan 8.290 nan 0.000 0.608 47 N N 0.144 118.844 118.700 0.001 0.000 2.320 47 N HA 0.416 5.155 4.740 -0.002 0.000 0.237 47 N C 1.463 176.973 175.510 -0.001 0.000 1.129 47 N CA 0.352 53.401 53.050 -0.002 0.000 0.854 47 N CB 0.762 39.249 38.487 -0.001 0.000 1.083 47 N HN 2.244 nan 8.380 nan 0.000 0.504 48 G N -0.712 108.089 108.800 0.003 0.000 2.217 48 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.246 48 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.246 48 G C 0.431 175.349 174.900 0.029 0.000 0.990 48 G CA -0.193 44.910 45.100 0.006 0.000 0.627 48 G HN 0.675 nan 8.290 nan 0.000 0.522 49 G N 0.311 109.134 108.800 0.037 0.000 2.510 49 G HA2 0.629 4.588 3.960 -0.002 0.000 0.280 49 G HA3 0.629 4.588 3.960 -0.002 0.000 0.280 49 G C -2.221 172.715 174.900 0.059 0.000 1.386 49 G CA -0.753 44.385 45.100 0.064 0.000 1.047 49 G HN 0.212 nan 8.290 nan 0.000 0.527 50 P HA 0.138 nan 4.420 nan 0.000 0.263 50 P C 0.939 178.251 177.300 0.021 0.000 1.175 50 P CA 1.815 64.939 63.100 0.039 0.000 0.761 50 P CB 0.751 32.474 31.700 0.038 0.000 0.794 51 G N 1.627 110.431 108.800 0.007 0.000 2.299 51 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.237 51 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.237 51 G C 0.381 175.284 174.900 0.006 0.000 1.027 51 G CA 0.238 45.339 45.100 0.001 0.000 0.619 51 G HN 0.632 nan 8.290 nan 0.000 0.513 52 T N 1.636 116.199 114.554 0.014 0.000 2.923 52 T HA 0.315 4.664 4.350 -0.002 0.000 0.304 52 T C 0.212 174.920 174.700 0.013 0.000 1.044 52 T CA 0.698 62.805 62.100 0.013 0.000 1.141 52 T CB 1.063 69.941 68.868 0.016 0.000 1.023 52 T HN 0.325 nan 8.240 nan 0.000 0.533 53 I N 4.094 124.668 120.570 0.008 0.000 2.330 53 I HA 0.283 4.452 4.170 -0.002 0.000 0.289 53 I C 0.419 176.541 176.117 0.008 0.000 1.001 53 I CA -0.259 61.047 61.300 0.011 0.000 1.193 53 I CB 1.073 39.078 38.000 0.007 0.000 1.345 53 I HN 0.464 nan 8.210 nan 0.000 0.461 54 K N 5.777 126.184 120.400 0.013 0.000 2.164 54 K HA 0.470 4.789 4.320 -0.002 0.000 0.258 54 K C -0.290 176.317 176.600 0.010 0.000 0.951 54 K CA -1.051 55.237 56.287 0.002 0.000 0.844 54 K CB 2.100 34.595 32.500 -0.008 0.000 1.099 54 K HN 0.268 nan 8.250 nan 0.000 0.435 55 K N 4.506 124.906 120.400 -0.001 0.000 2.334 55 K HA 0.291 4.610 4.320 -0.002 0.000 0.265 55 K C -0.809 175.770 176.600 -0.035 0.000 1.039 55 K CA -0.394 55.904 56.287 0.018 0.000 0.920 55 K CB 0.477 32.978 32.500 0.001 0.000 1.160 55 K HN 0.625 nan 8.250 nan 0.000 0.451 56 I N 3.098 123.620 120.570 -0.079 0.000 2.312 56 I HA 0.092 4.261 4.170 -0.002 0.000 0.291 56 I C 0.139 175.995 176.117 -0.435 0.000 1.031 56 I CA -0.292 60.874 61.300 -0.223 0.000 1.293 56 I CB 1.559 39.417 38.000 -0.236 0.000 1.403 56 I HN 0.420 nan 8.210 nan 0.000 0.484 57 S N 5.906 121.388 115.700 -0.363 0.000 2.578 57 S HA 0.630 5.099 4.470 -0.002 0.000 0.283 57 S C -0.569 173.780 174.600 -0.419 0.000 1.195 57 S CA -0.460 57.542 58.200 -0.331 0.000 1.050 57 S CB 1.033 64.172 63.200 -0.101 0.000 1.012 57 S HN 0.226 nan 8.310 nan 0.000 0.511 58 F N 1.820 121.837 119.950 0.112 0.000 2.492 58 F HA 0.486 5.012 4.527 -0.002 0.000 0.327 58 F C -2.302 173.540 175.800 0.070 0.000 1.079 58 F CA -2.657 55.396 58.000 0.088 0.000 0.967 58 F CB 0.302 39.364 39.000 0.103 0.000 1.169 58 F HN 0.273 nan 8.300 nan 0.000 0.472 59 P HA -0.021 nan 4.420 nan 0.000 0.268 59 P C -0.289 177.091 177.300 0.133 0.000 1.204 59 P CA -0.199 62.992 63.100 0.151 0.000 0.768 59 P CB 0.438 32.209 31.700 0.117 0.000 0.842 60 E N 2.722 122.982 120.200 0.099 0.000 2.558 60 E HA 0.023 4.372 4.350 -0.002 0.000 0.255 60 E C 0.922 177.556 176.600 0.056 0.000 0.968 60 E CA 1.346 57.794 56.400 0.081 0.000 0.939 60 E CB -0.388 29.349 29.700 0.061 0.000 0.921 60 E HN 0.767 nan 8.360 nan 0.000 0.477 61 G N 3.788 112.614 108.800 0.043 0.000 2.909 61 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.198 61 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.198 61 G C -0.036 174.851 174.900 -0.021 0.000 1.124 61 G CA -0.081 45.026 45.100 0.011 0.000 0.796 61 G HN 0.477 nan 8.290 nan 0.000 0.489 62 L N 2.903 124.111 121.223 -0.024 0.000 2.456 62 L HA 0.248 4.587 4.340 -0.002 0.000 0.266 62 L C 0.410 177.182 176.870 -0.163 0.000 1.258 62 L CA 0.205 54.980 54.840 -0.109 0.000 0.823 62 L CB -0.268 41.704 42.059 -0.145 0.000 1.100 62 L HN 0.213 nan 8.230 nan 0.000 0.531 63 P HA -0.140 nan 4.420 nan 0.000 0.215 63 P C -0.063 176.964 177.300 -0.455 0.000 1.157 63 P CA 1.497 64.290 63.100 -0.511 0.000 0.863 63 P CB 0.116 31.290 31.700 -0.876 0.000 0.787 64 F N -0.792 119.124 119.950 -0.057 0.000 2.470 64 F HA 0.433 4.959 4.527 -0.002 0.000 0.329 64 F C 1.878 177.847 175.800 0.281 0.000 1.072 64 F CA -1.152 56.893 58.000 0.074 0.000 0.989 64 F CB 1.137 40.180 39.000 0.071 0.000 1.193 64 F HN -0.301 nan 8.300 nan 0.000 0.481 65 K N 0.744 121.454 120.400 0.516 0.000 2.067 65 K HA 0.002 4.321 4.320 -0.002 0.000 0.203 65 K C -0.630 176.261 176.600 0.485 0.000 1.048 65 K CA 1.113 57.676 56.287 0.460 0.000 0.954 65 K CB 0.227 32.954 32.500 0.378 0.000 0.737 65 K HN 0.688 nan 8.250 nan 0.000 0.444 66 Y N -2.736 117.698 120.300 0.223 0.000 2.728 66 Y HA 0.637 5.186 4.550 -0.001 0.000 0.330 66 Y C -1.409 174.504 175.900 0.022 0.000 1.234 66 Y CA -1.529 56.544 58.100 -0.046 0.000 1.070 66 Y CB 1.335 39.755 38.460 -0.067 0.000 1.300 66 Y HN -0.268 nan 8.280 nan 0.000 0.467 67 V N 1.160 120.941 119.914 -0.221 0.000 3.036 67 V HA 0.461 4.580 4.120 -0.002 0.000 0.288 67 V C -2.000 174.079 176.094 -0.026 0.000 1.407 67 V CA -1.156 60.999 62.300 -0.241 0.000 0.983 67 V CB 2.339 34.128 31.823 -0.058 0.000 1.128 67 V HN 0.853 nan 8.190 nan 0.000 0.439 68 K N 4.609 125.008 120.400 -0.003 0.000 2.307 68 K HA 0.657 4.976 4.320 -0.002 0.000 0.263 68 K C -1.400 175.223 176.600 0.038 0.000 0.973 68 K CA -0.766 55.552 56.287 0.051 0.000 0.846 68 K CB 1.598 34.151 32.500 0.088 0.000 1.100 68 K HN 0.656 nan 8.250 nan 0.000 0.438 69 D N 1.497 121.938 120.400 0.068 0.000 2.442 69 D HA 0.349 4.988 4.640 -0.002 0.000 0.254 69 D C -0.431 175.926 176.300 0.095 0.000 1.069 69 D CA -0.627 53.452 54.000 0.132 0.000 1.017 69 D CB 1.233 42.184 40.800 0.252 0.000 1.172 69 D HN 0.360 nan 8.370 nan 0.000 0.561 70 R N 0.365 120.936 120.500 0.118 0.000 2.518 70 R HA 0.365 4.704 4.340 -0.002 0.000 0.296 70 R C -1.594 174.738 176.300 0.054 0.000 1.080 70 R CA -0.598 55.536 56.100 0.056 0.000 0.922 70 R CB 0.710 31.016 30.300 0.010 0.000 1.184 70 R HN 0.180 nan 8.270 nan 0.000 0.445 71 V N 5.016 124.951 119.914 0.035 0.000 2.584 71 V HA -0.055 4.064 4.120 -0.002 0.000 0.303 71 V C 0.517 176.578 176.094 -0.055 0.000 1.035 71 V CA 0.706 62.991 62.300 -0.026 0.000 1.172 71 V CB 0.834 32.669 31.823 0.020 0.000 0.896 71 V HN 0.864 nan 8.190 nan 0.000 0.486 72 D N 2.083 122.413 120.400 -0.117 0.000 2.463 72 D HA 0.140 4.779 4.640 -0.002 0.000 0.237 72 D C 0.741 176.990 176.300 -0.084 0.000 1.013 72 D CA 0.489 54.434 54.000 -0.091 0.000 0.910 72 D CB 0.968 41.707 40.800 -0.102 0.000 1.080 72 D HN 0.653 nan 8.370 nan 0.000 0.498 73 E N 0.341 120.468 120.200 -0.122 0.000 2.375 73 E HA 0.327 4.676 4.350 -0.002 0.000 0.280 73 E C -1.872 174.690 176.600 -0.064 0.000 0.972 73 E CA -0.465 55.893 56.400 -0.070 0.000 0.782 73 E CB 2.737 32.406 29.700 -0.053 0.000 1.229 73 E HN -0.281 nan 8.360 nan 0.000 0.439 74 V N 3.734 123.638 119.914 -0.017 0.000 2.501 74 V HA 0.169 4.288 4.120 -0.002 0.000 0.277 74 V C -0.590 175.435 176.094 -0.115 0.000 1.004 74 V CA -0.903 61.404 62.300 0.012 0.000 0.862 74 V CB 1.441 33.266 31.823 0.004 0.000 1.035 74 V HN 0.542 nan 8.190 nan 0.000 0.448 75 D N 3.053 123.426 120.400 -0.046 0.000 2.325 75 D HA 0.178 4.817 4.640 -0.002 0.000 0.251 75 D C 0.885 177.107 176.300 -0.129 0.000 1.196 75 D CA -0.006 53.940 54.000 -0.090 0.000 0.866 75 D CB 0.965 41.716 40.800 -0.082 0.000 1.101 75 D HN 0.534 nan 8.370 nan 0.000 0.476 76 H N 2.175 121.294 119.070 0.082 0.000 2.317 76 H HA -0.098 4.457 4.556 -0.001 0.000 0.304 76 H C 1.959 177.204 175.328 -0.138 0.000 1.067 76 H CA 2.023 58.154 56.048 0.139 0.000 1.352 76 H CB -0.159 29.699 29.762 0.160 0.000 1.398 76 H HN 0.551 nan 8.280 nan 0.000 0.510 77 T N -0.082 114.416 114.554 -0.094 0.000 2.746 77 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 77 T C 1.526 175.768 174.700 -0.762 0.000 1.039 77 T CA 1.298 63.204 62.100 -0.323 0.000 1.142 77 T CB -0.164 68.601 68.868 -0.171 0.000 0.866 77 T HN 0.241 nan 8.240 nan 0.000 0.444 78 N N 0.656 119.005 118.700 -0.586 0.000 2.336 78 N HA 0.138 4.877 4.740 -0.002 0.000 0.189 78 N C -0.411 174.734 175.510 -0.607 0.000 1.113 78 N CA 0.067 52.765 53.050 -0.586 0.000 0.858 78 N CB -0.109 38.222 38.487 -0.259 0.000 0.970 78 N HN 0.402 nan 8.380 nan 0.000 0.471 79 F N 0.311 119.912 119.950 -0.581 0.000 3.093 79 F HA -0.254 4.272 4.527 -0.002 0.000 0.287 79 F C 0.623 176.008 175.800 -0.692 0.000 0.882 79 F CA 0.388 57.588 58.000 -1.335 0.000 1.063 79 F CB -2.360 36.074 39.000 -0.945 0.000 1.097 79 F HN -0.014 nan 8.300 nan 0.000 0.604 80 K N 0.675 120.961 120.400 -0.190 0.000 2.156 80 K HA 0.580 4.899 4.320 -0.002 0.000 0.271 80 K C -1.070 175.677 176.600 0.245 0.000 0.995 80 K CA -0.761 55.559 56.287 0.055 0.000 0.890 80 K CB 1.319 33.828 32.500 0.016 0.000 1.073 80 K HN 0.196 nan 8.250 nan 0.000 0.454 81 Y N 3.479 123.891 120.300 0.186 0.000 2.362 81 Y HA 0.352 4.901 4.550 -0.002 0.000 0.326 81 Y C -1.793 174.240 175.900 0.222 0.000 1.083 81 Y CA -0.807 57.429 58.100 0.227 0.000 1.073 81 Y CB 1.236 39.902 38.460 0.344 0.000 1.211 81 Y HN 0.699 nan 8.280 nan 0.000 0.433 82 N N 4.948 123.471 118.700 -0.295 0.000 2.384 82 N HA 0.623 5.362 4.740 -0.002 0.000 0.301 82 N C -1.666 173.636 175.510 -0.347 0.000 1.133 82 N CA -0.534 52.385 53.050 -0.219 0.000 0.853 82 N CB 1.845 40.260 38.487 -0.121 0.000 1.241 82 N HN 0.643 nan 8.380 nan 0.000 0.502 83 Y N -2.770 117.328 120.300 -0.337 0.000 2.750 83 Y HA 0.774 5.324 4.550 -0.001 0.000 0.335 83 Y C -1.725 174.096 175.900 -0.132 0.000 1.252 83 Y CA -1.161 56.783 58.100 -0.260 0.000 1.064 83 Y CB 0.787 39.097 38.460 -0.250 0.000 1.321 83 Y HN 0.386 nan 8.280 nan 0.000 0.451 84 S N 0.904 116.529 115.700 -0.126 0.000 2.571 84 S HA 0.598 5.067 4.470 -0.002 0.000 0.284 84 S C -1.339 173.212 174.600 -0.082 0.000 1.128 84 S CA -0.866 57.202 58.200 -0.219 0.000 0.970 84 S CB 1.763 64.857 63.200 -0.176 0.000 1.039 84 S HN 0.667 nan 8.310 nan 0.000 0.485 85 V N 4.373 124.204 119.914 -0.138 0.000 2.555 85 V HA 0.313 4.432 4.120 -0.002 0.000 0.286 85 V C 1.027 177.063 176.094 -0.096 0.000 1.044 85 V CA -0.033 62.230 62.300 -0.062 0.000 1.026 85 V CB 0.535 32.299 31.823 -0.097 0.000 0.981 85 V HN 0.966 nan 8.190 nan 0.000 0.480 86 I N 0.429 120.959 120.570 -0.067 0.000 4.670 86 I HA 0.576 4.745 4.170 -0.002 0.000 0.339 86 I C 0.325 176.404 176.117 -0.062 0.000 1.310 86 I CA 0.103 61.360 61.300 -0.072 0.000 1.288 86 I CB 0.767 38.734 38.000 -0.055 0.000 1.427 86 I HN 0.618 nan 8.210 nan 0.000 0.494 87 E N 1.437 121.593 120.200 -0.072 0.000 2.375 87 E HA 0.498 4.847 4.350 -0.002 0.000 0.280 87 E C -0.492 175.978 176.600 -0.217 0.000 0.972 87 E CA -0.130 56.226 56.400 -0.073 0.000 0.782 87 E CB 2.380 32.100 29.700 0.034 0.000 1.229 87 E HN 0.404 nan 8.360 nan 0.000 0.439 88 G N 1.167 109.783 108.800 -0.305 0.000 2.797 88 G HA2 0.191 4.150 3.960 -0.002 0.000 0.686 88 G HA3 0.191 4.150 3.960 -0.002 0.000 0.686 88 G C 0.571 175.068 174.900 -0.672 0.000 1.452 88 G CA 0.037 44.741 45.100 -0.660 0.000 0.986 88 G HN 1.467 nan 8.290 nan 0.000 0.595 89 G N 2.029 110.312 108.800 -0.861 0.000 2.509 89 G HA2 0.002 3.961 3.960 -0.002 0.000 0.256 89 G HA3 0.002 3.961 3.960 -0.002 0.000 0.256 89 G C -0.312 173.749 174.900 -1.399 0.000 1.152 89 G CA 0.875 44.878 45.100 -1.829 0.000 0.951 89 G HN 1.546 nan 8.290 nan 0.000 0.559 90 P HA 0.059 nan 4.420 nan 0.000 0.221 90 P C 1.008 178.220 177.300 -0.147 0.000 1.145 90 P CA 0.976 63.940 63.100 -0.227 0.000 0.795 90 P CB -0.095 31.584 31.700 -0.036 0.000 0.775 91 I N 0.594 121.026 120.570 -0.230 0.000 2.588 91 I HA 0.401 4.570 4.170 -0.002 0.000 0.283 91 I C 1.253 177.308 176.117 -0.103 0.000 1.119 91 I CA 0.625 61.843 61.300 -0.137 0.000 1.419 91 I CB -0.459 37.450 38.000 -0.151 0.000 1.394 91 I HN 0.108 nan 8.210 nan 0.000 0.562 92 G N 4.639 113.410 108.800 -0.049 0.000 2.521 92 G HA2 0.061 4.020 3.960 -0.002 0.000 0.589 92 G HA3 0.061 4.020 3.960 -0.002 0.000 0.589 92 G C -0.297 174.593 174.900 -0.016 0.000 1.501 92 G CA -0.281 44.802 45.100 -0.028 0.000 0.887 92 G HN 0.640 nan 8.290 nan 0.000 0.654 93 D N -0.311 120.084 120.400 -0.009 0.000 4.541 93 D HA -0.379 4.260 4.640 -0.002 0.000 0.209 93 D C 2.410 178.697 176.300 -0.021 0.000 0.584 93 D CA 4.113 58.106 54.000 -0.012 0.000 1.297 93 D CB -1.421 39.365 40.800 -0.022 0.000 0.807 93 D HN 1.542 nan 8.370 nan 0.000 0.433 94 T N -0.093 114.417 114.554 -0.074 0.000 2.746 94 T HA 0.015 4.364 4.350 -0.002 0.000 0.267 94 T C 1.418 176.124 174.700 0.010 0.000 1.039 94 T CA 0.898 62.929 62.100 -0.114 0.000 1.142 94 T CB -0.032 68.653 68.868 -0.305 0.000 0.866 94 T HN 0.314 nan 8.240 nan 0.000 0.444 95 L N 0.992 122.232 121.223 0.028 0.000 2.317 95 L HA 0.404 4.743 4.340 -0.002 0.000 0.281 95 L C 1.020 177.911 176.870 0.034 0.000 1.024 95 L CA -0.546 54.338 54.840 0.073 0.000 0.810 95 L CB 2.098 44.216 42.059 0.099 0.000 1.240 95 L HN 0.186 nan 8.230 nan 0.000 0.427 96 E N 2.726 122.955 120.200 0.047 0.000 2.057 96 E HA 0.048 4.397 4.350 -0.002 0.000 0.191 96 E C -0.348 176.234 176.600 -0.030 0.000 0.959 96 E CA 0.414 56.822 56.400 0.012 0.000 0.828 96 E CB 0.574 30.293 29.700 0.032 0.000 0.800 96 E HN 0.461 nan 8.360 nan 0.000 0.460 97 K N 0.201 120.579 120.400 -0.036 0.000 2.568 97 K HA 0.396 4.715 4.320 -0.002 0.000 0.273 97 K C -1.645 174.885 176.600 -0.117 0.000 0.951 97 K CA -0.544 55.671 56.287 -0.120 0.000 0.854 97 K CB 1.309 33.689 32.500 -0.200 0.000 1.424 97 K HN -0.057 nan 8.250 nan 0.000 0.427 98 I N 2.394 122.848 120.570 -0.193 0.000 2.362 98 I HA 0.211 4.380 4.170 -0.002 0.000 0.289 98 I C -0.531 175.424 176.117 -0.269 0.000 0.994 98 I CA -0.818 60.328 61.300 -0.258 0.000 1.158 98 I CB 2.072 39.789 38.000 -0.471 0.000 1.315 98 I HN 0.588 nan 8.210 nan 0.000 0.451 99 S N 5.980 121.577 115.700 -0.172 0.000 2.585 99 S HA 0.519 4.988 4.470 -0.002 0.000 0.277 99 S C -0.361 174.086 174.600 -0.254 0.000 1.241 99 S CA -0.885 57.188 58.200 -0.211 0.000 1.041 99 S CB 0.900 64.063 63.200 -0.061 0.000 0.987 99 S HN 0.549 nan 8.310 nan 0.000 0.512 100 N N 1.513 119.974 118.700 -0.399 0.000 2.284 100 N HA 0.434 5.173 4.740 -0.002 0.000 0.289 100 N C -1.277 174.131 175.510 -0.170 0.000 1.179 100 N CA -0.643 52.203 53.050 -0.340 0.000 0.774 100 N CB 2.269 40.355 38.487 -0.669 0.000 1.548 100 N HN 0.768 nan 8.380 nan 0.000 0.473 101 E N 1.354 121.565 120.200 0.018 0.000 2.278 101 E HA 0.470 4.819 4.350 -0.002 0.000 0.272 101 E C -1.451 175.278 176.600 0.214 0.000 0.890 101 E CA -0.413 56.053 56.400 0.111 0.000 0.770 101 E CB 1.532 31.271 29.700 0.066 0.000 1.212 101 E HN 0.473 nan 8.360 nan 0.000 0.415 102 I N 4.026 124.791 120.570 0.325 0.000 2.418 102 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 102 I C -0.374 175.923 176.117 0.300 0.000 1.008 102 I CA -0.890 60.615 61.300 0.342 0.000 1.104 102 I CB 1.622 39.896 38.000 0.458 0.000 1.264 102 I HN 0.177 nan 8.210 nan 0.000 0.438 103 K N 7.554 128.082 120.400 0.213 0.000 2.324 103 K HA 0.638 4.957 4.320 -0.002 0.000 0.253 103 K C -1.349 175.342 176.600 0.152 0.000 0.932 103 K CA -0.616 55.767 56.287 0.161 0.000 0.799 103 K CB 2.055 34.620 32.500 0.109 0.000 1.154 103 K HN 0.580 nan 8.250 nan 0.000 0.425 104 I N 4.420 125.077 120.570 0.144 0.000 2.410 104 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 104 I C -0.181 176.016 176.117 0.133 0.000 1.009 104 I CA -1.245 60.122 61.300 0.112 0.000 1.111 104 I CB 1.888 39.932 38.000 0.073 0.000 1.262 104 I HN 0.232 nan 8.210 nan 0.000 0.443 105 V N 3.117 123.088 119.914 0.094 0.000 2.459 105 V HA 0.791 4.910 4.120 -0.002 0.000 0.295 105 V C 0.325 176.459 176.094 0.067 0.000 1.029 105 V CA -0.706 61.653 62.300 0.099 0.000 0.874 105 V CB 1.450 33.317 31.823 0.072 0.000 0.985 105 V HN 0.763 nan 8.190 nan 0.000 0.438 106 A N 4.050 126.922 122.820 0.087 0.000 2.350 106 A HA 0.621 4.940 4.320 -0.002 0.000 0.293 106 A C 0.814 178.426 177.584 0.046 0.000 1.231 106 A CA 0.104 52.175 52.037 0.057 0.000 0.883 106 A CB -0.473 18.577 19.000 0.083 0.000 1.133 106 A HN 1.300 nan 8.150 nan 0.000 0.533 107 T N 1.730 116.302 114.554 0.030 0.000 2.898 107 T HA 0.333 4.682 4.350 -0.002 0.000 0.301 107 T C -1.785 172.930 174.700 0.025 0.000 1.049 107 T CA -1.249 60.866 62.100 0.025 0.000 1.095 107 T CB 0.628 69.507 68.868 0.018 0.000 0.976 107 T HN 0.342 nan 8.240 nan 0.000 0.539 108 P HA -0.142 nan 4.420 nan 0.000 0.217 108 P C 1.192 178.503 177.300 0.019 0.000 1.148 108 P CA 1.083 64.196 63.100 0.022 0.000 0.828 108 P CB -0.042 31.669 31.700 0.019 0.000 0.783 109 D N -2.226 118.184 120.400 0.016 0.000 2.363 109 D HA -0.008 4.631 4.640 -0.002 0.000 0.226 109 D C 1.502 177.810 176.300 0.013 0.000 1.020 109 D CA 1.041 55.049 54.000 0.013 0.000 0.892 109 D CB -0.450 40.356 40.800 0.010 0.000 0.900 109 D HN 0.279 nan 8.370 nan 0.000 0.531 110 G N 0.136 108.946 108.800 0.016 0.000 2.345 110 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 110 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 110 G C 0.836 175.742 174.900 0.010 0.000 1.058 110 G CA 0.220 45.330 45.100 0.016 0.000 0.632 110 G HN 0.736 nan 8.290 nan 0.000 0.508 111 G N 0.252 109.056 108.800 0.006 0.000 2.394 111 G HA2 0.590 4.549 3.960 -0.002 0.000 0.256 111 G HA3 0.590 4.549 3.960 -0.002 0.000 0.256 111 G C 0.537 175.434 174.900 -0.005 0.000 1.504 111 G CA 1.971 47.069 45.100 -0.002 0.000 1.051 111 G HN 2.093 nan 8.290 nan 0.000 0.550 112 S N -2.434 113.260 115.700 -0.010 0.000 2.636 112 S HA 0.592 5.061 4.470 -0.002 0.000 0.266 112 S C -1.209 173.388 174.600 -0.005 0.000 1.147 112 S CA -0.910 57.285 58.200 -0.008 0.000 0.815 112 S CB 1.110 64.292 63.200 -0.029 0.000 1.119 112 S HN 0.784 nan 8.310 nan 0.000 0.470 113 I N 0.495 121.070 120.570 0.008 0.000 2.647 113 I HA 0.494 4.663 4.170 -0.002 0.000 0.295 113 I C -1.678 174.459 176.117 0.032 0.000 1.078 113 I CA -0.981 60.329 61.300 0.016 0.000 1.048 113 I CB 1.877 39.893 38.000 0.026 0.000 1.239 113 I HN 0.442 nan 8.210 nan 0.000 0.421 114 L N 5.948 127.191 121.223 0.033 0.000 2.301 114 L HA 0.426 4.765 4.340 -0.002 0.000 0.278 114 L C -0.087 176.834 176.870 0.085 0.000 1.022 114 L CA -0.290 54.590 54.840 0.068 0.000 0.854 114 L CB 0.764 42.853 42.059 0.051 0.000 1.226 114 L HN 0.446 nan 8.230 nan 0.000 0.429 115 K N 4.004 124.464 120.400 0.099 0.000 2.154 115 K HA 0.687 5.006 4.320 -0.002 0.000 0.264 115 K C -0.616 176.063 176.600 0.132 0.000 1.008 115 K CA -0.333 56.014 56.287 0.099 0.000 0.937 115 K CB 1.537 34.090 32.500 0.087 0.000 1.002 115 K HN 0.406 nan 8.250 nan 0.000 0.469 116 I N 1.704 122.352 120.570 0.130 0.000 2.590 116 I HA 0.054 4.223 4.170 -0.002 0.000 0.283 116 I C -0.635 175.569 176.117 0.146 0.000 1.154 116 I CA -0.373 61.021 61.300 0.156 0.000 1.067 116 I CB 1.979 40.083 38.000 0.172 0.000 1.243 116 I HN 0.562 nan 8.210 nan 0.000 0.451 117 S N 4.475 120.252 115.700 0.129 0.000 2.655 117 S HA 0.437 4.906 4.470 -0.002 0.000 0.265 117 S C 0.321 174.998 174.600 0.129 0.000 1.240 117 S CA -0.590 57.681 58.200 0.119 0.000 0.986 117 S CB 0.656 63.904 63.200 0.079 0.000 0.985 117 S HN 0.625 nan 8.310 nan 0.000 0.562 118 N N 0.676 119.474 118.700 0.162 0.000 2.658 118 N HA 0.082 4.821 4.740 -0.002 0.000 0.238 118 N C -1.839 173.831 175.510 0.267 0.000 1.495 118 N CA -0.278 52.889 53.050 0.195 0.000 0.883 118 N CB 0.621 39.357 38.487 0.414 0.000 1.463 118 N HN 0.263 nan 8.380 nan 0.000 0.531 119 K N 0.927 121.402 120.400 0.127 0.000 2.395 119 K HA 0.071 4.390 4.320 -0.002 0.000 0.283 119 K C -0.494 176.213 176.600 0.179 0.000 1.068 119 K CA 0.396 56.745 56.287 0.103 0.000 1.039 119 K CB -0.330 32.178 32.500 0.014 0.000 0.924 119 K HN 0.164 nan 8.250 nan 0.000 0.468 120 Y N 2.679 122.995 120.300 0.026 0.000 2.518 120 Y HA 0.114 4.663 4.550 -0.001 0.000 0.344 120 Y C -0.027 175.865 175.900 -0.012 0.000 0.982 120 Y CA -0.828 57.334 58.100 0.103 0.000 1.234 120 Y CB 0.138 38.712 38.460 0.190 0.000 1.114 120 Y HN 0.493 nan 8.280 nan 0.000 0.515 121 H N 0.925 120.017 119.070 0.038 0.000 3.086 121 H HA 0.199 4.755 4.556 -0.000 0.000 0.265 121 H C 0.507 175.842 175.328 0.011 0.000 1.092 121 H CA -0.417 55.613 56.048 -0.030 0.000 1.487 121 H CB -0.017 29.713 29.762 -0.054 0.000 1.514 121 H HN 0.554 nan 8.280 nan 0.000 0.497 122 T N 0.549 115.127 114.554 0.041 0.000 2.944 122 T HA 0.283 4.632 4.350 -0.002 0.000 0.284 122 T C 0.380 175.112 174.700 0.055 0.000 1.010 122 T CA -1.392 60.761 62.100 0.088 0.000 1.025 122 T CB 1.398 70.354 68.868 0.147 0.000 1.079 122 T HN 0.231 nan 8.240 nan 0.000 0.516 123 K N 1.526 121.974 120.400 0.079 0.000 2.363 123 K HA 0.304 4.623 4.320 -0.002 0.000 0.289 123 K C 1.550 178.193 176.600 0.072 0.000 1.063 123 K CA 1.225 57.551 56.287 0.065 0.000 0.967 123 K CB 0.028 32.566 32.500 0.064 0.000 0.987 123 K HN 1.040 nan 8.250 nan 0.000 0.473 124 G N 4.683 113.504 108.800 0.035 0.000 4.862 124 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.344 124 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.344 124 G C 0.530 175.444 174.900 0.024 0.000 1.365 124 G CA 0.983 46.099 45.100 0.026 0.000 1.066 124 G HN 0.652 nan 8.290 nan 0.000 0.808 125 D N -1.831 118.615 120.400 0.078 0.000 2.825 125 D HA 0.179 4.818 4.640 -0.002 0.000 0.294 125 D C 0.229 176.650 176.300 0.201 0.000 1.651 125 D CA -0.137 53.933 54.000 0.117 0.000 0.847 125 D CB -0.015 40.836 40.800 0.085 0.000 1.389 125 D HN 0.532 nan 8.370 nan 0.000 0.426 126 H N 0.909 120.052 119.070 0.121 0.000 2.801 126 H HA 0.174 4.730 4.556 0.000 0.000 0.377 126 H C 0.235 175.682 175.328 0.198 0.000 1.304 126 H CA 0.753 56.874 56.048 0.122 0.000 1.451 126 H CB 0.925 30.743 29.762 0.093 0.000 1.474 126 H HN 0.077 nan 8.280 nan 0.000 0.620 127 E N 1.038 121.511 120.200 0.455 0.000 2.250 127 E HA 0.167 4.516 4.350 -0.002 0.000 0.265 127 E C -0.483 176.279 176.600 0.269 0.000 1.033 127 E CA -0.951 55.612 56.400 0.273 0.000 0.888 127 E CB 1.826 31.544 29.700 0.030 0.000 1.151 127 E HN 0.290 nan 8.360 nan 0.000 0.412 128 V N 3.173 123.149 119.914 0.103 0.000 2.352 128 V HA 0.026 4.145 4.120 -0.002 0.000 0.253 128 V C 0.270 176.353 176.094 -0.020 0.000 1.083 128 V CA -0.407 61.921 62.300 0.046 0.000 0.993 128 V CB -0.198 31.633 31.823 0.014 0.000 1.111 128 V HN 0.389 nan 8.190 nan 0.000 0.490 129 K N 4.189 124.601 120.400 0.020 0.000 2.405 129 K HA 0.114 4.433 4.320 -0.002 0.000 0.276 129 K C 1.420 177.981 176.600 -0.064 0.000 1.099 129 K CA 0.583 56.869 56.287 -0.001 0.000 1.120 129 K CB 0.238 32.755 32.500 0.028 0.000 0.877 129 K HN 0.756 nan 8.250 nan 0.000 0.472 130 A N 3.615 126.378 122.820 -0.096 0.000 2.159 130 A HA -0.285 4.034 4.320 -0.002 0.000 0.222 130 A C 1.886 179.402 177.584 -0.112 0.000 1.163 130 A CA 1.896 53.846 52.037 -0.146 0.000 0.664 130 A CB -0.395 18.532 19.000 -0.121 0.000 0.803 130 A HN 0.802 nan 8.150 nan 0.000 0.470 131 E N -0.225 119.937 120.200 -0.062 0.000 2.021 131 E HA -0.213 4.136 4.350 -0.002 0.000 0.200 131 E C 2.320 178.905 176.600 -0.023 0.000 1.015 131 E CA 1.750 58.128 56.400 -0.037 0.000 0.824 131 E CB -0.248 29.446 29.700 -0.011 0.000 0.762 131 E HN 0.605 nan 8.360 nan 0.000 0.454 132 Q N -0.150 119.657 119.800 0.012 0.000 2.002 132 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 132 Q C 2.373 178.400 176.000 0.046 0.000 0.988 132 Q CA 1.682 57.538 55.803 0.088 0.000 0.843 132 Q CB -0.835 28.028 28.738 0.209 0.000 0.908 132 Q HN 0.282 nan 8.270 nan 0.000 0.420 133 V N 1.550 121.401 119.914 -0.104 0.000 2.527 133 V HA -0.291 3.829 4.120 -0.002 0.000 0.255 133 V C 2.339 178.368 176.094 -0.108 0.000 1.081 133 V CA 2.131 64.313 62.300 -0.196 0.000 1.092 133 V CB -0.725 30.747 31.823 -0.584 0.000 0.673 133 V HN 0.338 nan 8.190 nan 0.000 0.470 134 K N 0.412 120.760 120.400 -0.085 0.000 1.980 134 K HA -0.069 4.250 4.320 -0.002 0.000 0.208 134 K C 2.353 178.939 176.600 -0.023 0.000 1.043 134 K CA 1.299 57.550 56.287 -0.060 0.000 0.938 134 K CB -0.397 32.066 32.500 -0.062 0.000 0.724 134 K HN 0.378 nan 8.250 nan 0.000 0.438 135 A N 0.969 123.784 122.820 -0.008 0.000 1.865 135 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 135 A C 2.174 179.775 177.584 0.029 0.000 1.191 135 A CA 2.323 54.359 52.037 -0.002 0.000 0.623 135 A CB -0.984 18.015 19.000 -0.002 0.000 0.826 135 A HN 0.426 nan 8.150 nan 0.000 0.444 136 S N -0.282 115.463 115.700 0.076 0.000 2.407 136 S HA -0.199 4.270 4.470 -0.002 0.000 0.235 136 S C 1.997 176.648 174.600 0.085 0.000 1.036 136 S CA 1.620 59.886 58.200 0.110 0.000 1.013 136 S CB -0.209 63.104 63.200 0.189 0.000 0.820 136 S HN 0.494 nan 8.310 nan 0.000 0.476 137 K N 0.883 121.315 120.400 0.053 0.000 2.076 137 K HA 0.029 4.348 4.320 -0.002 0.000 0.204 137 K C 2.061 178.674 176.600 0.022 0.000 1.051 137 K CA 0.983 57.293 56.287 0.038 0.000 0.949 137 K CB -0.160 32.346 32.500 0.010 0.000 0.726 137 K HN 0.492 nan 8.250 nan 0.000 0.443 138 E N 0.272 120.476 120.200 0.006 0.000 2.076 138 E HA -0.140 4.209 4.350 -0.002 0.000 0.190 138 E C 1.903 178.499 176.600 -0.006 0.000 0.979 138 E CA 0.658 57.054 56.400 -0.007 0.000 0.807 138 E CB -0.116 29.572 29.700 -0.020 0.000 0.761 138 E HN 0.044 nan 8.360 nan 0.000 0.454 139 M N 1.036 120.634 119.600 -0.003 0.000 2.180 139 M HA -0.121 4.358 4.480 -0.002 0.000 0.260 139 M C 2.174 178.476 176.300 0.003 0.000 1.071 139 M CA 2.349 57.644 55.300 -0.009 0.000 1.096 139 M CB -1.065 31.539 32.600 0.007 0.000 1.276 139 M HN 0.108 nan 8.290 nan 0.000 0.426 140 G N -1.554 107.272 108.800 0.043 0.000 2.501 140 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 140 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 140 G C 1.371 176.300 174.900 0.048 0.000 1.114 140 G CA 1.261 46.411 45.100 0.085 0.000 0.757 140 G HN 0.584 nan 8.290 nan 0.000 0.559 141 E N 0.877 121.087 120.200 0.016 0.000 2.006 141 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 141 E C 2.872 179.457 176.600 -0.026 0.000 0.993 141 E CA 2.041 58.434 56.400 -0.011 0.000 0.808 141 E CB -0.753 28.942 29.700 -0.009 0.000 0.764 141 E HN 0.342 nan 8.360 nan 0.000 0.449 142 T N -0.151 114.393 114.554 -0.016 0.000 2.635 142 T HA -0.236 4.113 4.350 -0.002 0.000 0.267 142 T C 2.063 176.759 174.700 -0.006 0.000 1.040 142 T CA 2.016 64.109 62.100 -0.012 0.000 1.156 142 T CB -0.778 68.085 68.868 -0.009 0.000 0.863 142 T HN 0.192 nan 8.240 nan 0.000 0.430 143 L N 0.372 121.588 121.223 -0.011 0.000 1.971 143 L HA -0.078 4.261 4.340 -0.002 0.000 0.215 143 L C 2.811 179.725 176.870 0.074 0.000 1.072 143 L CA 1.792 56.648 54.840 0.027 0.000 0.758 143 L CB -1.023 40.989 42.059 -0.079 0.000 0.889 143 L HN 0.310 nan 8.230 nan 0.000 0.433 144 L N -0.048 121.098 121.223 -0.127 0.000 2.081 144 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 144 L C 2.643 179.395 176.870 -0.197 0.000 1.080 144 L CA 1.732 56.291 54.840 -0.467 0.000 0.754 144 L CB -0.596 41.155 42.059 -0.513 0.000 0.893 144 L HN 0.057 nan 8.230 nan 0.000 0.433 145 R N 0.194 120.640 120.500 -0.090 0.000 2.070 145 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 145 R C 2.370 178.679 176.300 0.014 0.000 1.138 145 R CA 1.714 57.792 56.100 -0.037 0.000 0.936 145 R CB -1.426 28.863 30.300 -0.019 0.000 0.839 145 R HN 0.505 nan 8.270 nan 0.000 0.429 146 A N -0.032 122.816 122.820 0.047 0.000 1.997 146 A HA -0.176 4.143 4.320 -0.002 0.000 0.221 146 A C 2.310 179.972 177.584 0.129 0.000 1.172 146 A CA 2.023 54.117 52.037 0.095 0.000 0.645 146 A CB -0.722 18.345 19.000 0.111 0.000 0.813 146 A HN 0.158 nan 8.150 nan 0.000 0.454 147 V N -0.631 119.355 119.914 0.120 0.000 2.488 147 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 147 V C 2.338 178.481 176.094 0.081 0.000 1.046 147 V CA 1.847 64.211 62.300 0.108 0.000 1.053 147 V CB -0.641 31.277 31.823 0.158 0.000 0.679 147 V HN 0.619 nan 8.190 nan 0.000 0.458 148 E N 0.800 121.014 120.200 0.023 0.000 2.038 148 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 148 E C 2.397 179.037 176.600 0.067 0.000 1.000 148 E CA 1.944 58.353 56.400 0.015 0.000 0.803 148 E CB -0.224 29.462 29.700 -0.022 0.000 0.750 148 E HN 0.750 nan 8.360 nan 0.000 0.448 149 S N 0.589 116.337 115.700 0.080 0.000 2.354 149 S HA -0.297 4.172 4.470 -0.002 0.000 0.219 149 S C 2.055 176.743 174.600 0.147 0.000 1.035 149 S CA 1.464 59.721 58.200 0.095 0.000 1.037 149 S CB -1.149 62.106 63.200 0.091 0.000 0.956 149 S HN 0.445 nan 8.310 nan 0.000 0.428 150 Y N 2.403 122.737 120.300 0.057 0.000 2.040 150 Y HA -0.218 4.331 4.550 -0.002 0.000 0.275 150 Y C 2.367 178.326 175.900 0.099 0.000 1.171 150 Y CA 2.019 60.147 58.100 0.046 0.000 1.123 150 Y CB -0.574 37.852 38.460 -0.056 0.000 0.963 150 Y HN 0.227 nan 8.280 nan 0.000 0.493 151 L N -0.374 121.079 121.223 0.382 0.000 2.089 151 L HA -0.318 4.021 4.340 -0.002 0.000 0.213 151 L C 2.479 179.458 176.870 0.180 0.000 1.079 151 L CA 1.525 56.535 54.840 0.284 0.000 0.758 151 L CB -0.584 41.559 42.059 0.140 0.000 0.891 151 L HN 0.407 nan 8.230 nan 0.000 0.433 152 L N -0.909 120.389 121.223 0.125 0.000 2.005 152 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 152 L C 2.769 179.671 176.870 0.053 0.000 1.072 152 L CA 1.238 56.123 54.840 0.074 0.000 0.744 152 L CB -0.632 41.457 42.059 0.050 0.000 0.895 152 L HN 0.223 nan 8.230 nan 0.000 0.433 153 A N -1.058 121.800 122.820 0.062 0.000 2.070 153 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 153 A C 0.566 178.009 177.584 -0.236 0.000 1.159 153 A CA 1.281 53.287 52.037 -0.051 0.000 0.656 153 A CB -0.716 18.266 19.000 -0.030 0.000 0.800 153 A HN 0.555 nan 8.150 nan 0.000 0.453 154 H N -0.864 118.104 119.070 -0.169 0.000 2.429 154 H HA 0.278 4.833 4.556 -0.002 0.000 0.237 154 H C 1.377 176.704 175.328 -0.002 0.000 1.378 154 H CA -0.087 55.885 56.048 -0.127 0.000 1.170 154 H CB 0.036 29.645 29.762 -0.255 0.000 1.671 154 H HN 0.417 nan 8.280 nan 0.000 0.541 155 S N -0.219 115.521 115.700 0.067 0.000 2.444 155 S HA -0.312 4.157 4.470 -0.002 0.000 0.244 155 S C 1.423 176.070 174.600 0.078 0.000 1.025 155 S CA 1.920 60.160 58.200 0.068 0.000 0.995 155 S CB -0.155 63.060 63.200 0.024 0.000 0.781 155 S HN 0.693 nan 8.310 nan 0.000 0.496 156 D N 1.771 122.214 120.400 0.072 0.000 2.349 156 D HA 0.444 5.083 4.640 -0.002 0.000 0.215 156 D C 0.800 177.142 176.300 0.069 0.000 1.016 156 D CA 0.418 54.452 54.000 0.057 0.000 0.870 156 D CB -0.261 40.557 40.800 0.030 0.000 0.917 156 D HN 0.610 nan 8.370 nan 0.000 0.524 157 A N 0.054 122.953 122.820 0.131 0.000 2.366 157 A HA 0.286 4.605 4.320 -0.002 0.000 0.250 157 A C -0.237 177.440 177.584 0.154 0.000 1.099 157 A CA -0.523 51.588 52.037 0.124 0.000 0.794 157 A CB -0.517 18.703 19.000 0.366 0.000 1.056 157 A HN 0.280 nan 8.150 nan 0.000 0.499 158 Y N 0.504 120.836 120.300 0.053 0.000 2.953 158 Y HA -0.275 4.275 4.550 -0.001 0.000 0.216 158 Y C 0.929 176.848 175.900 0.032 0.000 1.125 158 Y CA 1.623 59.738 58.100 0.025 0.000 0.882 158 Y CB -1.518 36.949 38.460 0.011 0.000 1.148 158 Y HN 0.946 nan 8.280 nan 0.000 0.479 159 N N 0.000 118.746 118.700 0.076 0.000 1.763 159 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 159 N CA 0.000 53.092 53.050 0.069 0.000 0.885 159 N CB 0.000 38.543 38.487 0.094 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667