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 2j5x_1_A DATA FIRST_RESID 11 DATA SEQUENCE NKEMRILMLG LDAAGKTTIL YKLKLGQSVT TIPTVGFNVE TVTYKNVKFN DATA SEQUENCE VWDVGGQDKI RPLWRHYYTG TQGLIFVVDC ADRDRIDEAR QELHRIINDR DATA SEQUENCE EMRDAIILIF ANKQDLPDAM KPHEIQEKLG LTRIRDRNWY VQPSCATSGD DATA SEQUENCE GLYEGLTWLT SNYK 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.495 175.510 -0.025 0.000 1.280 11 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 11 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 12 K N 0.868 121.247 120.400 -0.035 0.000 2.319 12 K HA 0.602 4.922 4.320 0.000 0.000 0.265 12 K C 0.429 176.987 176.600 -0.070 0.000 1.000 12 K CA 0.620 56.891 56.287 -0.028 0.000 0.943 12 K CB -0.110 32.390 32.500 -0.000 0.000 0.950 12 K HN 1.056 nan 8.250 nan 0.000 0.485 13 E N -0.058 120.114 120.200 -0.046 0.000 2.221 13 E HA 0.696 5.046 4.350 0.000 0.000 0.268 13 E C -0.605 175.923 176.600 -0.120 0.000 0.933 13 E CA -0.951 55.400 56.400 -0.082 0.000 0.809 13 E CB 1.783 31.472 29.700 -0.019 0.000 1.190 13 E HN 0.553 nan 8.360 nan 0.000 0.406 14 M N 2.235 121.724 119.600 -0.184 0.000 2.206 14 M HA 0.270 4.751 4.480 0.000 0.000 0.272 14 M C -1.417 174.855 176.300 -0.048 0.000 1.012 14 M CA -0.566 54.593 55.300 -0.235 0.000 0.986 14 M CB 2.039 34.344 32.600 -0.492 0.000 1.740 14 M HN 0.642 nan 8.290 nan 0.000 0.472 15 R N 5.222 125.728 120.500 0.010 0.000 2.248 15 R HA 0.461 4.801 4.340 0.000 0.000 0.328 15 R C -1.408 174.973 176.300 0.136 0.000 1.067 15 R CA -0.236 55.944 56.100 0.134 0.000 0.924 15 R CB 0.532 30.907 30.300 0.126 0.000 1.013 15 R HN 0.640 nan 8.270 nan 0.000 0.454 16 I N 5.990 126.695 120.570 0.225 0.000 2.378 16 I HA 0.252 4.422 4.170 0.000 0.000 0.291 16 I C -0.506 175.747 176.117 0.227 0.000 0.992 16 I CA -1.124 60.290 61.300 0.189 0.000 1.154 16 I CB 1.346 39.457 38.000 0.186 0.000 1.315 16 I HN 0.569 nan 8.210 nan 0.000 0.448 17 L N 7.550 128.857 121.223 0.140 0.000 2.295 17 L HA 0.573 4.913 4.340 0.000 0.000 0.285 17 L C -0.483 176.395 176.870 0.014 0.000 1.035 17 L CA -0.216 54.682 54.840 0.097 0.000 0.806 17 L CB 1.311 43.413 42.059 0.071 0.000 1.214 17 L HN 0.646 nan 8.230 nan 0.000 0.426 18 M N 6.491 126.066 119.600 -0.042 0.000 2.085 18 M HA 0.561 5.041 4.480 0.000 0.000 0.309 18 M C -1.905 174.245 176.300 -0.250 0.000 0.947 18 M CA -0.268 54.971 55.300 -0.102 0.000 0.918 18 M CB 0.633 33.200 32.600 -0.056 0.000 1.504 18 M HN 0.559 nan 8.290 nan 0.000 0.420 19 L N 3.487 124.511 121.223 -0.331 0.000 2.283 19 L HA 1.094 5.434 4.340 0.000 0.000 0.259 19 L C 0.036 176.515 176.870 -0.653 0.000 1.027 19 L CA -1.127 53.337 54.840 -0.628 0.000 0.828 19 L CB 2.387 43.810 42.059 -1.059 0.000 1.380 19 L HN 0.819 nan 8.230 nan 0.000 0.425 20 G N 0.129 108.537 108.800 -0.652 0.000 2.340 20 G HA2 0.297 4.258 3.960 0.000 0.000 0.300 20 G HA3 0.297 4.258 3.960 0.000 0.000 0.300 20 G C -1.428 173.424 174.900 -0.081 0.000 1.488 20 G CA -1.071 43.593 45.100 -0.726 0.000 0.878 20 G HN 0.426 nan 8.290 nan 0.000 0.618 21 L N 1.194 122.396 121.223 -0.034 0.000 2.482 21 L HA 0.189 4.529 4.340 0.000 0.000 0.273 21 L C 0.839 177.744 176.870 0.058 0.000 1.228 21 L CA -0.584 54.317 54.840 0.102 0.000 0.827 21 L CB 0.187 42.289 42.059 0.073 0.000 1.099 21 L HN 0.756 nan 8.230 nan 0.000 0.494 22 D N 1.436 121.881 120.400 0.075 0.000 2.548 22 D HA 0.030 4.670 4.640 0.000 0.000 0.231 22 D C 0.806 177.113 176.300 0.012 0.000 1.142 22 D CA 0.565 54.592 54.000 0.046 0.000 0.866 22 D CB 0.797 41.621 40.800 0.039 0.000 1.190 22 D HN 0.819 nan 8.370 nan 0.000 0.469 23 A N 1.157 123.977 122.820 0.001 0.000 3.021 23 A HA -0.203 4.117 4.320 0.000 0.000 0.257 23 A C 1.708 179.271 177.584 -0.034 0.000 1.277 23 A CA 1.359 53.388 52.037 -0.014 0.000 1.012 23 A CB -2.021 16.973 19.000 -0.010 0.000 1.147 23 A HN 1.226 nan 8.150 nan 0.000 0.861 24 A N -1.261 121.528 122.820 -0.052 0.000 2.067 24 A HA 0.429 4.749 4.320 0.000 0.000 0.219 24 A C 2.591 180.123 177.584 -0.087 0.000 1.158 24 A CA 2.181 54.168 52.037 -0.082 0.000 0.661 24 A CB -0.609 18.307 19.000 -0.141 0.000 0.801 24 A HN 2.767 nan 8.150 nan 0.000 0.452 25 G N -1.376 107.378 108.800 -0.077 0.000 2.148 25 G HA2 -0.187 3.773 3.960 0.000 0.000 0.157 25 G HA3 -0.187 3.773 3.960 0.000 0.000 0.157 25 G C 0.739 175.583 174.900 -0.094 0.000 1.012 25 G CA 0.511 45.561 45.100 -0.083 0.000 0.677 25 G HN 0.474 nan 8.290 nan 0.000 0.506 26 K N -0.079 120.269 120.400 -0.087 0.000 2.002 26 K HA -0.063 4.258 4.320 0.000 0.000 0.209 26 K C 2.514 179.069 176.600 -0.075 0.000 1.048 26 K CA 1.923 58.157 56.287 -0.089 0.000 0.930 26 K CB -0.379 32.062 32.500 -0.098 0.000 0.714 26 K HN 0.297 nan 8.250 nan 0.000 0.438 27 T N 0.793 115.328 114.554 -0.033 0.000 2.833 27 T HA -0.123 4.227 4.350 0.000 0.000 0.269 27 T C 1.932 176.666 174.700 0.057 0.000 1.054 27 T CA 1.720 63.833 62.100 0.020 0.000 1.135 27 T CB -0.333 68.594 68.868 0.098 0.000 0.869 27 T HN 0.281 nan 8.240 nan 0.000 0.466 28 T N 2.075 116.636 114.554 0.011 0.000 2.770 28 T HA 0.108 4.458 4.350 0.000 0.000 0.263 28 T C 2.005 176.673 174.700 -0.054 0.000 1.039 28 T CA 0.669 62.775 62.100 0.010 0.000 1.142 28 T CB -0.373 68.474 68.868 -0.036 0.000 0.868 28 T HN 0.320 nan 8.240 nan 0.000 0.435 29 I N 0.924 121.412 120.570 -0.136 0.000 2.145 29 I HA -0.231 3.939 4.170 0.000 0.000 0.244 29 I C 2.376 178.376 176.117 -0.195 0.000 1.075 29 I CA 1.207 62.377 61.300 -0.217 0.000 1.332 29 I CB -0.468 37.366 38.000 -0.276 0.000 1.033 29 I HN 0.182 nan 8.210 nan 0.000 0.410 30 L N 0.105 121.204 121.223 -0.206 0.000 2.012 30 L HA -0.258 4.082 4.340 0.000 0.000 0.210 30 L C 2.297 178.941 176.870 -0.377 0.000 1.073 30 L CA 2.075 56.709 54.840 -0.343 0.000 0.748 30 L CB -0.589 41.164 42.059 -0.509 0.000 0.891 30 L HN 0.148 nan 8.230 nan 0.000 0.431 31 Y N -1.264 118.984 120.300 -0.088 0.000 2.517 31 Y HA -0.033 4.518 4.550 0.000 0.000 0.281 31 Y C 2.402 178.261 175.900 -0.070 0.000 1.125 31 Y CA 0.810 58.867 58.100 -0.071 0.000 1.283 31 Y CB -0.297 38.127 38.460 -0.060 0.000 1.042 31 Y HN 0.148 nan 8.280 nan 0.000 0.547 32 K N 0.947 121.364 120.400 0.027 0.000 2.025 32 K HA -0.086 4.234 4.320 0.000 0.000 0.207 32 K C 1.761 178.338 176.600 -0.040 0.000 1.049 32 K CA 1.267 57.546 56.287 -0.013 0.000 0.933 32 K CB -0.609 31.853 32.500 -0.062 0.000 0.714 32 K HN 0.270 nan 8.250 nan 0.000 0.438 33 L N 0.338 121.479 121.223 -0.137 0.000 2.042 33 L HA -0.219 4.121 4.340 0.000 0.000 0.210 33 L C 2.381 179.204 176.870 -0.079 0.000 1.076 33 L CA 1.610 56.319 54.840 -0.220 0.000 0.749 33 L CB -0.332 41.520 42.059 -0.344 0.000 0.893 33 L HN 0.189 nan 8.230 nan 0.000 0.432 34 K N -0.362 120.005 120.400 -0.054 0.000 2.078 34 K HA -0.025 4.295 4.320 0.000 0.000 0.203 34 K C 1.799 178.431 176.600 0.053 0.000 1.043 34 K CA 1.115 57.399 56.287 -0.006 0.000 0.960 34 K CB -0.073 32.401 32.500 -0.043 0.000 0.761 34 K HN -0.007 nan 8.250 nan 0.000 0.448 35 L N -0.492 120.780 121.223 0.081 0.000 2.375 35 L HA 0.211 4.551 4.340 0.000 0.000 0.215 35 L C 1.178 178.082 176.870 0.058 0.000 1.108 35 L CA 1.577 56.465 54.840 0.079 0.000 0.830 35 L CB -0.534 41.584 42.059 0.097 0.000 0.959 35 L HN 0.704 nan 8.230 nan 0.000 0.457 36 G N 0.455 109.290 108.800 0.058 0.000 2.205 36 G HA2 -0.292 3.669 3.960 0.000 0.000 0.261 36 G HA3 -0.292 3.669 3.960 0.000 0.000 0.261 36 G C 0.343 175.262 174.900 0.031 0.000 0.980 36 G CA 0.654 45.785 45.100 0.052 0.000 0.632 36 G HN 0.520 nan 8.290 nan 0.000 0.533 37 Q N -0.545 119.272 119.800 0.028 0.000 2.241 37 Q HA 0.747 5.087 4.340 0.000 0.000 0.262 37 Q C -0.219 175.786 176.000 0.008 0.000 1.014 37 Q CA -0.348 55.461 55.803 0.010 0.000 0.885 37 Q CB 1.794 30.532 28.738 -0.001 0.000 1.311 37 Q HN 0.383 nan 8.270 nan 0.000 0.461 38 S N 1.383 117.078 115.700 -0.008 0.000 2.409 38 S HA 0.345 4.815 4.470 0.000 0.000 0.308 38 S C -0.048 174.535 174.600 -0.028 0.000 1.080 38 S CA -0.722 57.469 58.200 -0.015 0.000 1.081 38 S CB -0.450 62.736 63.200 -0.023 0.000 1.009 38 S HN 0.503 nan 8.310 nan 0.000 0.502 39 V N 3.180 123.073 119.914 -0.035 0.000 3.036 39 V HA 0.681 4.801 4.120 0.000 0.000 0.308 39 V C 0.729 176.774 176.094 -0.081 0.000 1.070 39 V CA -0.768 61.481 62.300 -0.086 0.000 1.056 39 V CB 1.044 32.754 31.823 -0.188 0.000 1.084 39 V HN 0.729 nan 8.190 nan 0.000 0.471 40 T N 2.110 116.605 114.554 -0.099 0.000 2.794 40 T HA 0.577 4.927 4.350 0.000 0.000 0.296 40 T C 0.069 174.713 174.700 -0.093 0.000 0.949 40 T CA 0.359 62.411 62.100 -0.079 0.000 1.101 40 T CB 0.104 68.930 68.868 -0.070 0.000 0.905 40 T HN 1.457 nan 8.240 nan 0.000 0.516 41 T N 2.691 117.209 114.554 -0.059 0.000 2.910 41 T HA 0.810 5.160 4.350 0.000 0.000 0.287 41 T C -0.331 174.351 174.700 -0.031 0.000 1.050 41 T CA -0.947 61.127 62.100 -0.044 0.000 1.011 41 T CB 1.134 69.997 68.868 -0.008 0.000 1.195 41 T HN 0.657 nan 8.240 nan 0.000 0.540 42 I N 0.226 120.784 120.570 -0.019 0.000 2.994 42 I HA 0.422 4.592 4.170 0.000 0.000 0.306 42 I C -2.580 173.538 176.117 0.001 0.000 1.195 42 I CA -2.953 58.340 61.300 -0.013 0.000 1.001 42 I CB 2.460 40.448 38.000 -0.019 0.000 1.244 42 I HN 0.494 nan 8.210 nan 0.000 0.437 43 P HA 0.053 nan 4.420 nan 0.000 0.260 43 P C -0.573 176.741 177.300 0.023 0.000 1.185 43 P CA 0.180 63.290 63.100 0.017 0.000 0.763 43 P CB 0.022 31.731 31.700 0.015 0.000 0.776 44 T N 2.729 117.305 114.554 0.037 0.000 2.853 44 T HA 0.081 4.431 4.350 0.000 0.000 0.298 44 T C 1.540 176.275 174.700 0.059 0.000 0.978 44 T CA -0.224 61.903 62.100 0.044 0.000 1.152 44 T CB 0.565 69.469 68.868 0.060 0.000 0.914 44 T HN 0.031 nan 8.240 nan 0.000 0.539 45 V N 3.472 123.410 119.914 0.041 0.000 2.484 45 V HA 0.181 4.301 4.120 0.000 0.000 0.236 45 V C 2.252 178.405 176.094 0.098 0.000 1.062 45 V CA 1.535 63.870 62.300 0.058 0.000 1.081 45 V CB -0.974 30.868 31.823 0.032 0.000 0.751 45 V HN 0.953 nan 8.190 nan 0.000 0.484 46 G N 0.625 109.459 108.800 0.057 0.000 2.561 46 G HA2 0.200 4.160 3.960 0.000 0.000 0.208 46 G HA3 0.200 4.160 3.960 0.000 0.000 0.208 46 G C -0.001 175.071 174.900 0.287 0.000 1.510 46 G CA 1.060 46.260 45.100 0.166 0.000 0.941 46 G HN 0.508 nan 8.290 nan 0.000 0.478 47 F N -2.332 117.730 119.950 0.187 0.000 2.713 47 F HA 0.653 5.180 4.527 0.000 0.000 0.311 47 F C -1.229 174.658 175.800 0.145 0.000 1.141 47 F CA -1.746 56.368 58.000 0.189 0.000 0.939 47 F CB 0.902 40.130 39.000 0.380 0.000 1.325 47 F HN 0.222 nan 8.300 nan 0.000 0.453 48 N N -0.158 118.659 118.700 0.195 0.000 2.328 48 N HA 0.774 5.514 4.740 0.000 0.000 0.299 48 N C -2.092 173.434 175.510 0.027 0.000 1.179 48 N CA -1.214 51.876 53.050 0.067 0.000 0.793 48 N CB 2.890 41.380 38.487 0.005 0.000 1.366 48 N HN 0.628 nan 8.380 nan 0.000 0.493 49 V N 1.166 120.987 119.914 -0.154 0.000 2.711 49 V HA 0.416 4.536 4.120 0.000 0.000 0.304 49 V C -1.573 174.309 176.094 -0.353 0.000 1.097 49 V CA -0.313 61.702 62.300 -0.475 0.000 0.906 49 V CB 1.638 32.843 31.823 -1.030 0.000 1.015 49 V HN 0.610 nan 8.190 nan 0.000 0.427 50 E N 2.952 122.937 120.200 -0.358 0.000 2.314 50 E HA 0.500 4.850 4.350 0.000 0.000 0.272 50 E C -0.967 175.524 176.600 -0.182 0.000 0.884 50 E CA -0.524 55.736 56.400 -0.233 0.000 0.753 50 E CB 2.432 31.992 29.700 -0.233 0.000 1.213 50 E HN 0.639 nan 8.360 nan 0.000 0.432 51 T N 1.355 115.851 114.554 -0.097 0.000 2.744 51 T HA 0.422 4.772 4.350 0.000 0.000 0.291 51 T C -0.140 174.580 174.700 0.033 0.000 0.957 51 T CA -0.435 61.654 62.100 -0.019 0.000 1.002 51 T CB 0.728 69.597 68.868 0.001 0.000 0.919 51 T HN 0.069 nan 8.240 nan 0.000 0.468 52 V N 4.214 124.188 119.914 0.101 0.000 2.448 52 V HA 0.466 4.586 4.120 0.000 0.000 0.295 52 V C 0.136 176.408 176.094 0.297 0.000 1.025 52 V CA -0.899 61.487 62.300 0.143 0.000 0.859 52 V CB 1.917 33.771 31.823 0.052 0.000 0.988 52 V HN 0.970 nan 8.190 nan 0.000 0.431 53 T N 4.719 119.430 114.554 0.262 0.000 2.788 53 T HA 0.598 4.948 4.350 0.000 0.000 0.296 53 T C -1.065 173.874 174.700 0.398 0.000 1.009 53 T CA -0.373 61.896 62.100 0.281 0.000 0.949 53 T CB 0.471 69.437 68.868 0.164 0.000 0.946 53 T HN 0.605 nan 8.240 nan 0.000 0.453 54 Y N 2.707 123.201 120.300 0.324 0.000 2.358 54 Y HA 0.348 4.898 4.550 0.000 0.000 0.324 54 Y C -0.537 175.546 175.900 0.305 0.000 1.123 54 Y CA -1.237 57.061 58.100 0.331 0.000 1.067 54 Y CB 0.955 39.671 38.460 0.426 0.000 1.230 54 Y HN 0.521 nan 8.280 nan 0.000 0.429 55 K N 5.384 125.615 120.400 -0.283 0.000 3.203 55 K HA -0.221 4.099 4.320 0.000 0.000 0.270 55 K C -0.153 176.396 176.600 -0.085 0.000 1.132 55 K CA 0.942 57.067 56.287 -0.270 0.000 0.794 55 K CB -1.721 30.579 32.500 -0.332 0.000 1.270 55 K HN 1.011 nan 8.250 nan 0.000 0.491 56 N N -2.123 116.556 118.700 -0.035 0.000 2.681 56 N HA -0.214 4.526 4.740 0.000 0.000 0.250 56 N C -0.116 175.370 175.510 -0.040 0.000 1.133 56 N CA 1.423 54.461 53.050 -0.021 0.000 0.732 56 N CB -0.997 37.472 38.487 -0.030 0.000 1.107 56 N HN 0.476 nan 8.380 nan 0.000 0.559 57 V N -0.582 119.300 119.914 -0.053 0.000 2.656 57 V HA 0.403 4.523 4.120 0.000 0.000 0.307 57 V C -0.346 175.633 176.094 -0.192 0.000 1.051 57 V CA -0.902 61.283 62.300 -0.191 0.000 0.893 57 V CB 1.953 33.548 31.823 -0.380 0.000 0.999 57 V HN 0.050 nan 8.190 nan 0.000 0.426 58 K N 6.342 126.626 120.400 -0.194 0.000 2.257 58 K HA 0.421 4.741 4.320 0.000 0.000 0.270 58 K C -1.229 175.284 176.600 -0.145 0.000 1.098 58 K CA -0.119 56.121 56.287 -0.077 0.000 0.943 58 K CB 0.524 33.013 32.500 -0.019 0.000 1.316 58 K HN 0.620 nan 8.250 nan 0.000 0.447 59 F N 1.757 121.727 119.950 0.034 0.000 2.467 59 F HA 0.087 4.614 4.527 0.000 0.000 0.362 59 F C 0.935 176.737 175.800 0.003 0.000 1.090 59 F CA -0.583 57.427 58.000 0.016 0.000 1.202 59 F CB 0.411 39.423 39.000 0.019 0.000 1.113 59 F HN 0.381 nan 8.300 nan 0.000 0.541 60 N N 3.185 121.995 118.700 0.183 0.000 2.645 60 N HA 0.305 5.045 4.740 0.000 0.000 0.233 60 N C -1.381 174.211 175.510 0.137 0.000 1.058 60 N CA -0.168 52.959 53.050 0.129 0.000 0.942 60 N CB 0.514 39.130 38.487 0.215 0.000 1.210 60 N HN 0.271 nan 8.380 nan 0.000 0.512 61 V N 2.653 122.549 119.914 -0.029 0.000 2.383 61 V HA 0.370 4.490 4.120 0.000 0.000 0.275 61 V C -0.416 175.571 176.094 -0.179 0.000 1.036 61 V CA -0.773 61.517 62.300 -0.018 0.000 0.889 61 V CB 0.274 32.065 31.823 -0.053 0.000 0.985 61 V HN 0.491 nan 8.190 nan 0.000 0.459 62 W N 2.662 123.961 121.300 -0.001 0.000 2.314 62 W HA 0.496 5.156 4.660 0.000 0.000 0.310 62 W C -0.020 176.453 176.519 -0.077 0.000 1.075 62 W CA -0.555 56.790 57.345 -0.000 0.000 1.253 62 W CB 1.030 30.507 29.460 0.029 0.000 1.238 62 W HN 0.558 nan 8.180 nan 0.000 0.440 63 D N 3.212 123.669 120.400 0.095 0.000 2.359 63 D HA 0.385 5.025 4.640 0.000 0.000 0.230 63 D C -1.089 175.236 176.300 0.042 0.000 1.118 63 D CA -0.163 53.840 54.000 0.006 0.000 0.844 63 D CB 0.940 41.707 40.800 -0.054 0.000 1.059 63 D HN 0.054 nan 8.370 nan 0.000 0.493 64 V N 3.447 123.319 119.914 -0.069 0.000 2.459 64 V HA 0.635 4.755 4.120 0.000 0.000 0.295 64 V C 1.336 177.484 176.094 0.091 0.000 1.029 64 V CA -0.967 61.305 62.300 -0.047 0.000 0.874 64 V CB 1.626 33.242 31.823 -0.345 0.000 0.985 64 V HN 0.694 nan 8.190 nan 0.000 0.438 65 G N 2.697 111.611 108.800 0.190 0.000 2.368 65 G HA2 0.311 4.271 3.960 0.000 0.000 0.233 65 G HA3 0.311 4.271 3.960 0.000 0.000 0.233 65 G C 0.935 176.052 174.900 0.362 0.000 1.267 65 G CA 0.371 45.598 45.100 0.212 0.000 0.873 65 G HN 1.174 nan 8.290 nan 0.000 0.539 66 G N 0.662 109.623 108.800 0.268 0.000 3.192 66 G HA2 0.141 4.101 3.960 0.000 0.000 0.239 66 G HA3 0.141 4.101 3.960 0.000 0.000 0.239 66 G C 0.691 175.697 174.900 0.176 0.000 1.084 66 G CA -0.230 45.090 45.100 0.366 0.000 0.784 66 G HN 0.642 nan 8.290 nan 0.000 0.540 67 Q N 0.339 120.197 119.800 0.097 0.000 2.414 67 Q HA 0.046 4.386 4.340 0.000 0.000 0.288 67 Q C 1.072 177.055 176.000 -0.029 0.000 1.086 67 Q CA 0.161 55.984 55.803 0.032 0.000 0.943 67 Q CB 0.928 29.681 28.738 0.026 0.000 1.282 67 Q HN 0.258 nan 8.270 nan 0.000 0.438 68 D N 1.594 121.969 120.400 -0.041 0.000 2.087 68 D HA -0.195 4.445 4.640 0.000 0.000 0.192 68 D C 1.051 177.284 176.300 -0.112 0.000 0.993 68 D CA 1.580 55.528 54.000 -0.086 0.000 0.828 68 D CB 0.240 41.010 40.800 -0.050 0.000 0.968 68 D HN 0.272 nan 8.370 nan 0.000 0.448 69 K N -0.142 120.218 120.400 -0.067 0.000 2.362 69 K HA -0.058 4.262 4.320 0.000 0.000 0.202 69 K C 1.605 178.162 176.600 -0.073 0.000 1.045 69 K CA 0.951 57.202 56.287 -0.060 0.000 0.936 69 K CB -0.448 32.035 32.500 -0.028 0.000 0.747 69 K HN 0.622 nan 8.250 nan 0.000 0.467 70 I N -4.061 116.454 120.570 -0.091 0.000 4.025 70 I HA 0.192 4.362 4.170 0.000 0.000 0.336 70 I C 1.135 177.107 176.117 -0.241 0.000 1.390 70 I CA -0.288 60.966 61.300 -0.076 0.000 1.099 70 I CB 0.327 38.344 38.000 0.029 0.000 1.049 70 I HN -0.147 nan 8.210 nan 0.000 0.394 71 R N 1.851 122.056 120.500 -0.491 0.000 2.115 71 R HA 0.002 4.342 4.340 0.000 0.000 0.230 71 R C -0.560 175.316 176.300 -0.708 0.000 1.111 71 R CA 1.341 56.761 56.100 -1.134 0.000 0.976 71 R CB -1.470 28.162 30.300 -1.113 0.000 0.870 71 R HN 0.367 nan 8.270 nan 0.000 0.445 72 P HA -0.153 nan 4.420 nan 0.000 0.222 72 P C 0.781 178.060 177.300 -0.035 0.000 1.142 72 P CA 1.216 64.234 63.100 -0.137 0.000 0.788 72 P CB -0.005 31.648 31.700 -0.077 0.000 0.767 73 L N -3.204 118.036 121.223 0.029 0.000 2.418 73 L HA -0.017 4.323 4.340 0.000 0.000 0.218 73 L C 2.027 179.162 176.870 0.442 0.000 1.125 73 L CA 0.382 55.402 54.840 0.299 0.000 0.835 73 L CB -0.670 41.591 42.059 0.336 0.000 0.953 73 L HN 0.031 nan 8.230 nan 0.000 0.454 74 W N 1.203 122.551 121.300 0.080 0.000 2.338 74 W HA -0.159 4.501 4.660 0.000 0.000 0.304 74 W C 2.610 178.845 176.519 -0.473 0.000 1.212 74 W CA 0.718 58.044 57.345 -0.031 0.000 1.264 74 W CB -1.012 28.454 29.460 0.010 0.000 1.142 74 W HN 0.154 nan 8.180 nan 0.000 0.512 75 R N -0.734 119.468 120.500 -0.496 0.000 2.134 75 R HA -0.233 4.107 4.340 0.000 0.000 0.248 75 R C 1.860 177.818 176.300 -0.571 0.000 1.143 75 R CA 1.838 57.373 56.100 -0.942 0.000 0.957 75 R CB -1.268 28.789 30.300 -0.404 0.000 0.867 75 R HN 0.293 nan 8.270 nan 0.000 0.441 76 H N -0.985 117.943 119.070 -0.236 0.000 2.518 76 H HA -0.151 4.405 4.556 0.000 0.000 0.294 76 H C 1.037 176.140 175.328 -0.375 0.000 1.083 76 H CA 1.387 57.259 56.048 -0.293 0.000 1.264 76 H CB 0.054 29.588 29.762 -0.380 0.000 1.370 76 H HN 0.392 nan 8.280 nan 0.000 0.560 77 Y N -1.936 118.261 120.300 -0.171 0.000 2.442 77 Y HA 0.000 4.551 4.550 0.000 0.000 0.250 77 Y C 1.784 177.655 175.900 -0.050 0.000 1.113 77 Y CA -0.524 57.472 58.100 -0.173 0.000 1.273 77 Y CB -0.014 38.352 38.460 -0.157 0.000 1.138 77 Y HN -0.019 nan 8.280 nan 0.000 0.522 78 Y N 1.031 121.391 120.300 0.099 0.000 1.993 78 Y HA -0.231 4.319 4.550 0.000 0.000 0.267 78 Y C 1.474 177.375 175.900 0.003 0.000 1.155 78 Y CA 0.805 58.933 58.100 0.046 0.000 1.105 78 Y CB -1.639 36.850 38.460 0.047 0.000 0.960 78 Y HN -0.163 nan 8.280 nan 0.000 0.486 79 T N 0.740 115.396 114.554 0.169 0.000 2.800 79 T HA 0.272 4.622 4.350 0.000 0.000 0.283 79 T C 1.269 175.980 174.700 0.018 0.000 0.999 79 T CA 1.354 63.494 62.100 0.066 0.000 1.176 79 T CB -0.243 68.641 68.868 0.025 0.000 0.973 79 T HN 0.772 nan 8.240 nan 0.000 0.519 80 G N 3.387 112.201 108.800 0.024 0.000 2.376 80 G HA2 -0.244 3.716 3.960 0.000 0.000 0.208 80 G HA3 -0.244 3.716 3.960 0.000 0.000 0.208 80 G C 0.385 175.304 174.900 0.032 0.000 1.032 80 G CA -0.245 44.862 45.100 0.012 0.000 0.641 80 G HN 0.816 nan 8.290 nan 0.000 0.503 81 T N 2.112 116.692 114.554 0.044 0.000 2.792 81 T HA 0.350 4.700 4.350 0.000 0.000 0.286 81 T C 1.381 176.113 174.700 0.053 0.000 0.970 81 T CA 1.046 63.180 62.100 0.057 0.000 1.187 81 T CB 1.298 70.213 68.868 0.078 0.000 0.915 81 T HN 0.518 nan 8.240 nan 0.000 0.529 82 Q N 1.749 121.570 119.800 0.035 0.000 2.302 82 Q HA 0.211 4.552 4.340 0.000 0.000 0.202 82 Q C 1.224 177.240 176.000 0.027 0.000 0.936 82 Q CA 0.158 55.977 55.803 0.027 0.000 0.886 82 Q CB 0.555 29.247 28.738 -0.077 0.000 0.986 82 Q HN 0.765 nan 8.270 nan 0.000 0.487 83 G N 0.535 109.354 108.800 0.030 0.000 2.687 83 G HA2 0.500 4.460 3.960 0.000 0.000 0.301 83 G HA3 0.500 4.460 3.960 0.000 0.000 0.301 83 G C -1.940 173.009 174.900 0.083 0.000 1.416 83 G CA -0.613 44.534 45.100 0.079 0.000 1.005 83 G HN 0.026 nan 8.290 nan 0.000 0.509 84 L N 2.692 123.963 121.223 0.081 0.000 2.289 84 L HA 0.719 5.059 4.340 0.000 0.000 0.285 84 L C -0.555 176.336 176.870 0.035 0.000 1.049 84 L CA -0.728 54.142 54.840 0.051 0.000 0.804 84 L CB 0.937 43.013 42.059 0.029 0.000 1.195 84 L HN 0.412 nan 8.230 nan 0.000 0.428 85 I N 5.858 126.430 120.570 0.003 0.000 2.328 85 I HA 0.272 4.442 4.170 0.000 0.000 0.287 85 I C -1.097 175.020 176.117 -0.001 0.000 1.012 85 I CA -0.308 60.956 61.300 -0.061 0.000 1.195 85 I CB 1.040 38.986 38.000 -0.089 0.000 1.350 85 I HN 0.553 nan 8.210 nan 0.000 0.464 86 F N 7.724 127.581 119.950 -0.155 0.000 2.402 86 F HA 0.537 5.064 4.527 0.000 0.000 0.355 86 F C -0.494 175.264 175.800 -0.071 0.000 1.123 86 F CA -0.584 57.339 58.000 -0.129 0.000 1.021 86 F CB 1.123 40.039 39.000 -0.141 0.000 1.160 86 F HN 0.026 nan 8.300 nan 0.000 0.451 87 V N 6.820 126.466 119.914 -0.447 0.000 2.427 87 V HA 0.497 4.617 4.120 0.000 0.000 0.286 87 V C -0.532 175.348 176.094 -0.357 0.000 1.034 87 V CA -0.745 61.422 62.300 -0.222 0.000 0.893 87 V CB 1.389 33.127 31.823 -0.141 0.000 0.982 87 V HN 0.537 nan 8.190 nan 0.000 0.452 88 V N 3.160 122.997 119.914 -0.127 0.000 2.495 88 V HA 0.386 4.506 4.120 0.000 0.000 0.298 88 V C -0.212 175.850 176.094 -0.054 0.000 1.031 88 V CA -0.742 61.512 62.300 -0.077 0.000 0.871 88 V CB 1.988 33.828 31.823 0.029 0.000 0.988 88 V HN 0.836 nan 8.190 nan 0.000 0.432 89 D N 2.328 122.698 120.400 -0.051 0.000 2.338 89 D HA 0.128 4.768 4.640 0.000 0.000 0.255 89 D C 0.744 177.030 176.300 -0.024 0.000 1.237 89 D CA -0.032 53.944 54.000 -0.039 0.000 0.883 89 D CB 1.469 42.249 40.800 -0.033 0.000 1.087 89 D HN 0.663 nan 8.370 nan 0.000 0.485 90 C N 3.185 122.469 119.300 -0.027 0.000 2.500 90 C HA 0.117 4.577 4.460 0.000 0.000 0.273 90 C C 2.067 177.044 174.990 -0.022 0.000 1.428 90 C CA 0.462 59.466 59.018 -0.024 0.000 1.766 90 C CB -0.917 26.806 27.740 -0.028 0.000 1.817 90 C HN 0.730 nan 8.230 nan 0.000 0.543 91 A N -0.709 122.098 122.820 -0.020 0.000 2.275 91 A HA 0.054 4.374 4.320 0.000 0.000 0.212 91 A C 0.892 178.469 177.584 -0.012 0.000 1.201 91 A CA 0.525 52.552 52.037 -0.017 0.000 0.843 91 A CB -0.264 18.725 19.000 -0.017 0.000 0.873 91 A HN 0.547 nan 8.150 nan 0.000 0.492 92 D N 0.409 120.803 120.400 -0.011 0.000 2.781 92 D HA 0.174 4.814 4.640 0.000 0.000 0.254 92 D C 0.851 177.151 176.300 -0.000 0.000 1.213 92 D CA -0.202 53.795 54.000 -0.005 0.000 0.994 92 D CB 0.126 40.925 40.800 -0.003 0.000 1.019 92 D HN 0.365 nan 8.370 nan 0.000 0.514 93 R N 0.457 120.955 120.500 -0.003 0.000 2.152 93 R HA -0.110 4.231 4.340 0.000 0.000 0.232 93 R C 0.866 177.167 176.300 0.002 0.000 1.117 93 R CA 1.027 57.125 56.100 -0.003 0.000 0.981 93 R CB 0.067 30.363 30.300 -0.007 0.000 0.870 93 R HN 0.214 nan 8.270 nan 0.000 0.451 94 D N 0.213 120.615 120.400 0.003 0.000 2.264 94 D HA -0.095 4.545 4.640 0.000 0.000 0.208 94 D C 1.267 177.574 176.300 0.012 0.000 0.966 94 D CA 0.991 54.995 54.000 0.006 0.000 0.864 94 D CB 0.106 40.909 40.800 0.005 0.000 0.933 94 D HN 0.173 nan 8.370 nan 0.000 0.499 95 R N -0.448 120.063 120.500 0.018 0.000 2.508 95 R HA 0.247 4.587 4.340 0.000 0.000 0.300 95 R C 1.231 177.558 176.300 0.044 0.000 0.970 95 R CA -0.201 55.917 56.100 0.031 0.000 1.102 95 R CB 0.372 30.692 30.300 0.033 0.000 1.246 95 R HN 0.108 nan 8.270 nan 0.000 0.539 96 I N 2.056 122.646 120.570 0.033 0.000 2.163 96 I HA -0.291 3.880 4.170 0.000 0.000 0.243 96 I C 1.660 177.806 176.117 0.048 0.000 1.085 96 I CA 1.854 63.178 61.300 0.040 0.000 1.347 96 I CB -0.027 37.982 38.000 0.016 0.000 1.044 96 I HN 0.078 nan 8.210 nan 0.000 0.408 97 D N 0.270 120.690 120.400 0.033 0.000 2.133 97 D HA -0.271 4.369 4.640 0.000 0.000 0.195 97 D C 2.048 178.379 176.300 0.052 0.000 0.997 97 D CA 1.561 55.580 54.000 0.032 0.000 0.840 97 D CB -0.135 40.676 40.800 0.018 0.000 0.947 97 D HN 0.576 nan 8.370 nan 0.000 0.452 98 E N 0.316 120.553 120.200 0.061 0.000 2.072 98 E HA -0.141 4.209 4.350 0.000 0.000 0.191 98 E C 2.022 178.702 176.600 0.134 0.000 0.985 98 E CA 0.862 57.310 56.400 0.080 0.000 0.801 98 E CB 0.035 29.776 29.700 0.069 0.000 0.750 98 E HN 0.145 nan 8.360 nan 0.000 0.452 99 A N 1.477 124.396 122.820 0.166 0.000 1.978 99 A HA -0.209 4.111 4.320 0.000 0.000 0.220 99 A C 2.157 179.849 177.584 0.180 0.000 1.170 99 A CA 1.416 53.631 52.037 0.297 0.000 0.636 99 A CB -0.525 18.660 19.000 0.308 0.000 0.810 99 A HN 0.173 nan 8.150 nan 0.000 0.448 100 R N -0.490 120.064 120.500 0.090 0.000 2.070 100 R HA -0.189 4.151 4.340 0.000 0.000 0.232 100 R C 2.463 178.829 176.300 0.109 0.000 1.138 100 R CA 1.964 58.098 56.100 0.058 0.000 0.936 100 R CB -0.373 29.974 30.300 0.078 0.000 0.839 100 R HN 0.741 nan 8.270 nan 0.000 0.429 101 Q N 0.061 119.924 119.800 0.104 0.000 1.935 101 Q HA -0.232 4.108 4.340 0.000 0.000 0.212 101 Q C 2.015 178.080 176.000 0.109 0.000 1.008 101 Q CA 1.870 57.732 55.803 0.098 0.000 0.868 101 Q CB -0.258 28.523 28.738 0.071 0.000 0.946 101 Q HN 0.312 nan 8.270 nan 0.000 0.418 102 E N 0.719 121.011 120.200 0.154 0.000 2.108 102 E HA -0.237 4.113 4.350 0.000 0.000 0.203 102 E C 2.053 178.726 176.600 0.122 0.000 1.022 102 E CA 1.005 57.561 56.400 0.261 0.000 0.823 102 E CB -0.575 29.421 29.700 0.493 0.000 0.744 102 E HN 0.251 nan 8.360 nan 0.000 0.456 103 L N 1.162 122.233 121.223 -0.254 0.000 2.013 103 L HA -0.212 4.128 4.340 0.000 0.000 0.212 103 L C 2.345 178.964 176.870 -0.417 0.000 1.073 103 L CA 1.973 56.346 54.840 -0.778 0.000 0.753 103 L CB -0.609 40.744 42.059 -1.178 0.000 0.890 103 L HN 0.181 nan 8.230 nan 0.000 0.432 104 H N -0.189 118.758 119.070 -0.205 0.000 2.389 104 H HA -0.039 4.517 4.556 0.000 0.000 0.299 104 H C 2.381 177.665 175.328 -0.073 0.000 1.081 104 H CA 1.575 57.540 56.048 -0.137 0.000 1.345 104 H CB 0.038 29.735 29.762 -0.109 0.000 1.393 104 H HN 0.423 nan 8.280 nan 0.000 0.520 105 R N 0.349 120.907 120.500 0.095 0.000 2.094 105 R HA -0.139 4.201 4.340 0.000 0.000 0.239 105 R C 2.505 178.853 176.300 0.080 0.000 1.137 105 R CA 1.526 57.688 56.100 0.103 0.000 0.943 105 R CB -0.425 29.966 30.300 0.152 0.000 0.850 105 R HN 0.234 nan 8.270 nan 0.000 0.433 106 I N 1.399 122.020 120.570 0.085 0.000 2.052 106 I HA -0.336 3.834 4.170 0.000 0.000 0.235 106 I C 2.572 178.571 176.117 -0.197 0.000 1.046 106 I CA 1.794 63.084 61.300 -0.016 0.000 1.308 106 I CB -0.571 37.445 38.000 0.026 0.000 1.031 106 I HN 0.214 nan 8.210 nan 0.000 0.395 107 I N -1.189 119.286 120.570 -0.158 0.000 2.493 107 I HA -0.183 3.987 4.170 0.000 0.000 0.254 107 I C 1.821 177.878 176.117 -0.099 0.000 1.160 107 I CA 1.586 62.799 61.300 -0.145 0.000 1.445 107 I CB -0.703 37.209 38.000 -0.147 0.000 1.086 107 I HN 0.284 nan 8.210 nan 0.000 0.433 108 N N 1.125 119.789 118.700 -0.061 0.000 2.416 108 N HA -0.057 4.683 4.740 0.000 0.000 0.177 108 N C 0.113 175.595 175.510 -0.045 0.000 1.036 108 N CA 0.546 53.580 53.050 -0.027 0.000 0.901 108 N CB -0.285 38.210 38.487 0.012 0.000 0.976 108 N HN 0.496 nan 8.380 nan 0.000 0.444 109 D N 1.222 121.567 120.400 -0.090 0.000 2.472 109 D HA -0.045 4.595 4.640 0.000 0.000 0.248 109 D C 1.533 177.777 176.300 -0.094 0.000 1.174 109 D CA -0.149 53.801 54.000 -0.085 0.000 0.883 109 D CB 0.771 41.471 40.800 -0.167 0.000 1.149 109 D HN 0.191 nan 8.370 nan 0.000 0.488 110 R N 3.031 123.513 120.500 -0.030 0.000 2.198 110 R HA -0.247 4.093 4.340 0.000 0.000 0.258 110 R C 0.954 177.238 176.300 -0.027 0.000 1.173 110 R CA 1.196 57.285 56.100 -0.018 0.000 0.991 110 R CB -0.318 29.985 30.300 0.004 0.000 0.879 110 R HN 0.426 nan 8.270 nan 0.000 0.460 111 E N 0.298 120.477 120.200 -0.034 0.000 2.338 111 E HA -0.061 4.289 4.350 0.000 0.000 0.197 111 E C 1.293 177.847 176.600 -0.076 0.000 1.007 111 E CA 0.887 57.279 56.400 -0.013 0.000 0.849 111 E CB 0.110 29.878 29.700 0.112 0.000 0.774 111 E HN 0.488 nan 8.360 nan 0.000 0.506 112 M N -0.938 118.565 119.600 -0.163 0.000 2.347 112 M HA 0.174 4.654 4.480 0.000 0.000 0.302 112 M C 1.555 177.813 176.300 -0.069 0.000 1.051 112 M CA -0.118 55.094 55.300 -0.147 0.000 0.988 112 M CB 0.111 32.544 32.600 -0.277 0.000 1.475 112 M HN -0.024 nan 8.290 nan 0.000 0.530 113 R N 1.641 122.113 120.500 -0.046 0.000 2.178 113 R HA -0.212 4.128 4.340 0.000 0.000 0.257 113 R C -0.081 176.224 176.300 0.009 0.000 1.163 113 R CA 2.005 58.096 56.100 -0.014 0.000 0.981 113 R CB 0.131 30.428 30.300 -0.005 0.000 0.878 113 R HN 0.259 nan 8.270 nan 0.000 0.454 114 D N -0.995 119.415 120.400 0.017 0.000 2.501 114 D HA 0.229 4.869 4.640 0.000 0.000 0.226 114 D C -0.918 175.419 176.300 0.061 0.000 1.198 114 D CA 0.047 54.070 54.000 0.039 0.000 0.830 114 D CB 1.182 42.005 40.800 0.039 0.000 1.014 114 D HN 0.290 nan 8.370 nan 0.000 0.496 115 A N 0.737 123.588 122.820 0.051 0.000 2.327 115 A HA 0.479 4.799 4.320 0.000 0.000 0.283 115 A C 0.059 177.711 177.584 0.113 0.000 1.127 115 A CA -0.486 51.593 52.037 0.071 0.000 0.810 115 A CB 0.517 19.538 19.000 0.035 0.000 1.066 115 A HN 0.058 nan 8.150 nan 0.000 0.492 116 I N 1.811 122.472 120.570 0.151 0.000 2.519 116 I HA 0.223 4.393 4.170 0.000 0.000 0.287 116 I C -0.035 176.253 176.117 0.284 0.000 1.047 116 I CA -0.180 61.263 61.300 0.239 0.000 1.381 116 I CB 0.609 38.730 38.000 0.203 0.000 1.417 116 I HN 0.424 nan 8.210 nan 0.000 0.540 117 I N 6.275 127.071 120.570 0.376 0.000 2.390 117 I HA 0.236 4.406 4.170 0.000 0.000 0.283 117 I C -0.498 175.674 176.117 0.091 0.000 1.016 117 I CA -0.622 60.800 61.300 0.204 0.000 1.151 117 I CB 1.463 39.535 38.000 0.120 0.000 1.293 117 I HN 0.270 nan 8.210 nan 0.000 0.458 118 L N 8.236 129.447 121.223 -0.019 0.000 2.257 118 L HA 0.543 4.884 4.340 0.000 0.000 0.290 118 L C -0.459 176.219 176.870 -0.320 0.000 1.044 118 L CA -0.025 54.627 54.840 -0.314 0.000 0.810 118 L CB 0.688 42.566 42.059 -0.302 0.000 1.193 118 L HN 0.408 nan 8.230 nan 0.000 0.425 119 I N 5.595 125.960 120.570 -0.343 0.000 2.315 119 I HA 0.187 4.358 4.170 0.000 0.000 0.291 119 I C -0.730 175.244 176.117 -0.238 0.000 1.006 119 I CA -0.361 60.817 61.300 -0.204 0.000 1.265 119 I CB 0.688 38.608 38.000 -0.133 0.000 1.387 119 I HN 0.441 nan 8.210 nan 0.000 0.475 120 F N 5.153 125.038 119.950 -0.108 0.000 2.375 120 F HA 0.331 4.858 4.527 0.000 0.000 0.362 120 F C 0.822 176.553 175.800 -0.115 0.000 1.129 120 F CA -0.924 56.997 58.000 -0.130 0.000 1.154 120 F CB 1.014 39.937 39.000 -0.129 0.000 1.205 120 F HN 0.445 nan 8.300 nan 0.000 0.513 121 A N 4.404 127.278 122.820 0.091 0.000 2.671 121 A HA 0.302 4.622 4.320 0.000 0.000 0.306 121 A C 0.233 177.819 177.584 0.003 0.000 1.473 121 A CA -0.298 51.749 52.037 0.017 0.000 1.155 121 A CB -0.640 18.346 19.000 -0.024 0.000 1.123 121 A HN 0.683 nan 8.150 nan 0.000 0.545 122 N N 1.060 119.748 118.700 -0.020 0.000 2.485 122 N HA 0.375 5.116 4.740 0.000 0.000 0.280 122 N C 0.032 175.505 175.510 -0.061 0.000 1.205 122 N CA -0.291 52.717 53.050 -0.070 0.000 0.959 122 N CB 0.495 38.920 38.487 -0.103 0.000 1.206 122 N HN 0.486 nan 8.380 nan 0.000 0.545 123 K N -0.174 120.182 120.400 -0.073 0.000 3.291 123 K HA -0.186 4.134 4.320 0.000 0.000 0.290 123 K C 0.172 176.748 176.600 -0.040 0.000 1.235 123 K CA 0.226 56.480 56.287 -0.055 0.000 0.848 123 K CB -1.014 31.457 32.500 -0.048 0.000 1.295 123 K HN 0.614 nan 8.250 nan 0.000 0.497 124 Q N 0.834 120.611 119.800 -0.038 0.000 2.226 124 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 124 Q C 1.589 177.578 176.000 -0.018 0.000 0.975 124 Q CA 1.991 57.780 55.803 -0.023 0.000 0.866 124 Q CB -0.102 28.626 28.738 -0.018 0.000 0.915 124 Q HN 0.623 nan 8.270 nan 0.000 0.440 125 D N -0.155 120.230 120.400 -0.024 0.000 2.309 125 D HA -0.145 4.495 4.640 0.000 0.000 0.212 125 D C 0.620 176.911 176.300 -0.016 0.000 0.968 125 D CA 0.359 54.347 54.000 -0.019 0.000 0.882 125 D CB -0.216 40.570 40.800 -0.025 0.000 0.918 125 D HN 0.204 nan 8.370 nan 0.000 0.503 126 L N 0.861 122.073 121.223 -0.018 0.000 2.326 126 L HA 0.156 4.496 4.340 0.000 0.000 0.278 126 L C -1.179 175.684 176.870 -0.011 0.000 1.092 126 L CA -1.817 53.013 54.840 -0.016 0.000 0.810 126 L CB 1.185 43.232 42.059 -0.019 0.000 1.153 126 L HN -0.277 nan 8.230 nan 0.000 0.439 127 P HA -0.192 nan 4.420 nan 0.000 0.218 127 P C -0.054 177.244 177.300 -0.003 0.000 1.154 127 P CA 1.408 64.506 63.100 -0.004 0.000 0.872 127 P CB 0.153 31.851 31.700 -0.004 0.000 0.790 128 D N -1.375 119.021 120.400 -0.006 0.000 2.479 128 D HA 0.288 4.928 4.640 0.000 0.000 0.218 128 D C 0.710 177.004 176.300 -0.011 0.000 1.131 128 D CA 0.005 54.001 54.000 -0.006 0.000 0.916 128 D CB 0.781 41.577 40.800 -0.007 0.000 1.022 128 D HN 0.007 nan 8.370 nan 0.000 0.515 129 A N 3.250 126.065 122.820 -0.009 0.000 2.195 129 A HA 0.043 4.363 4.320 0.000 0.000 0.210 129 A C 1.304 178.876 177.584 -0.021 0.000 1.165 129 A CA -0.120 51.910 52.037 -0.012 0.000 0.806 129 A CB -0.230 18.767 19.000 -0.004 0.000 0.847 129 A HN 0.692 nan 8.150 nan 0.000 0.482 130 M N 0.598 120.183 119.600 -0.025 0.000 2.787 130 M HA -0.180 4.300 4.480 0.000 0.000 0.176 130 M C -0.603 175.652 176.300 -0.075 0.000 1.139 130 M CA 0.448 55.718 55.300 -0.050 0.000 0.681 130 M CB -1.106 31.466 32.600 -0.047 0.000 1.180 130 M HN 0.486 nan 8.290 nan 0.000 0.788 131 K N 1.743 122.105 120.400 -0.064 0.000 2.616 131 K HA -0.168 4.152 4.320 0.000 0.000 0.276 131 K C -1.695 174.851 176.600 -0.091 0.000 0.979 131 K CA -0.023 56.241 56.287 -0.038 0.000 1.055 131 K CB -0.258 32.288 32.500 0.077 0.000 0.826 131 K HN 0.304 nan 8.250 nan 0.000 0.490 132 P HA -0.267 nan 4.420 nan 0.000 0.216 132 P C 1.201 178.506 177.300 0.008 0.000 1.157 132 P CA 1.639 64.738 63.100 -0.002 0.000 0.880 132 P CB -0.166 31.558 31.700 0.041 0.000 0.791 133 H N -0.511 118.572 119.070 0.022 0.000 2.421 133 H HA -0.082 4.474 4.556 0.000 0.000 0.298 133 H C 1.761 177.103 175.328 0.024 0.000 1.087 133 H CA 1.497 57.568 56.048 0.038 0.000 1.330 133 H CB -0.750 29.039 29.762 0.046 0.000 1.388 133 H HN 0.177 nan 8.280 nan 0.000 0.526 134 E N 0.714 120.527 120.200 -0.645 0.000 2.017 134 E HA -0.098 4.252 4.350 0.000 0.000 0.193 134 E C 2.477 178.967 176.600 -0.184 0.000 0.997 134 E CA 1.218 57.361 56.400 -0.429 0.000 0.804 134 E CB 0.116 29.573 29.700 -0.405 0.000 0.757 134 E HN 0.280 nan 8.360 nan 0.000 0.448 135 I N 1.490 121.973 120.570 -0.146 0.000 2.151 135 I HA -0.342 3.828 4.170 0.000 0.000 0.243 135 I C 2.600 178.655 176.117 -0.102 0.000 1.080 135 I CA 1.626 62.869 61.300 -0.095 0.000 1.339 135 I CB -1.483 36.472 38.000 -0.075 0.000 1.039 135 I HN 0.401 nan 8.210 nan 0.000 0.409 136 Q N 0.879 120.626 119.800 -0.089 0.000 2.077 136 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 136 Q C 2.222 178.153 176.000 -0.116 0.000 0.989 136 Q CA 2.238 57.978 55.803 -0.104 0.000 0.853 136 Q CB -0.151 28.616 28.738 0.049 0.000 0.907 136 Q HN 0.586 nan 8.270 nan 0.000 0.418 137 E N 0.029 120.199 120.200 -0.050 0.000 2.046 137 E HA -0.181 4.169 4.350 0.000 0.000 0.190 137 E C 1.893 178.462 176.600 -0.051 0.000 0.982 137 E CA 0.954 57.336 56.400 -0.031 0.000 0.800 137 E CB 0.100 29.805 29.700 0.009 0.000 0.756 137 E HN 0.135 nan 8.360 nan 0.000 0.449 138 K N 0.272 120.636 120.400 -0.060 0.000 2.280 138 K HA 0.005 4.325 4.320 0.000 0.000 0.202 138 K C 1.740 178.313 176.600 -0.046 0.000 1.047 138 K CA 0.568 56.827 56.287 -0.047 0.000 0.942 138 K CB 0.057 32.528 32.500 -0.048 0.000 0.739 138 K HN 0.156 nan 8.250 nan 0.000 0.457 139 L N -0.458 120.715 121.223 -0.082 0.000 2.611 139 L HA 0.185 4.525 4.340 0.000 0.000 0.229 139 L C 0.515 177.334 176.870 -0.085 0.000 1.137 139 L CA 0.093 54.872 54.840 -0.102 0.000 0.901 139 L CB -0.069 41.886 42.059 -0.172 0.000 1.098 139 L HN 0.352 nan 8.230 nan 0.000 0.456 140 G N 0.652 109.416 108.800 -0.060 0.000 2.366 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.299 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.299 140 G C 0.771 175.589 174.900 -0.136 0.000 1.020 140 G CA 0.074 45.158 45.100 -0.026 0.000 1.026 140 G HN 0.192 nan 8.290 nan 0.000 0.512 141 L N -0.204 120.792 121.223 -0.378 0.000 2.221 141 L HA 0.047 4.387 4.340 0.000 0.000 0.202 141 L C 2.932 179.476 176.870 -0.544 0.000 1.074 141 L CA 2.341 56.666 54.840 -0.857 0.000 0.795 141 L CB -1.579 39.510 42.059 -1.617 0.000 0.960 141 L HN 0.407 nan 8.230 nan 0.000 0.458 142 T N -0.132 114.326 114.554 -0.160 0.000 2.620 142 T HA -0.310 4.040 4.350 0.000 0.000 0.267 142 T C 1.609 176.410 174.700 0.169 0.000 1.044 142 T CA 1.367 63.585 62.100 0.197 0.000 1.161 142 T CB -0.347 68.600 68.868 0.133 0.000 0.862 142 T HN 0.156 nan 8.240 nan 0.000 0.438 143 R N 1.364 121.899 120.500 0.057 0.000 4.160 143 R HA 0.084 4.424 4.340 0.000 0.000 0.216 143 R C -0.889 175.456 176.300 0.075 0.000 2.009 143 R CA 0.238 56.373 56.100 0.059 0.000 1.664 143 R CB -0.606 29.704 30.300 0.016 0.000 1.216 143 R HN 0.267 nan 8.270 nan 0.000 0.648 144 I N 1.275 121.938 120.570 0.154 0.000 2.560 144 I HA 0.278 4.448 4.170 0.000 0.000 0.283 144 I C -0.364 175.972 176.117 0.365 0.000 1.115 144 I CA -0.453 60.967 61.300 0.200 0.000 1.066 144 I CB 1.566 39.608 38.000 0.070 0.000 1.221 144 I HN 0.213 nan 8.210 nan 0.000 0.450 145 R N 3.353 123.988 120.500 0.224 0.000 2.923 145 R HA 0.548 4.888 4.340 0.000 0.000 0.252 145 R C -0.823 175.560 176.300 0.140 0.000 1.130 145 R CA -0.895 55.316 56.100 0.185 0.000 1.043 145 R CB 0.956 31.329 30.300 0.121 0.000 1.205 145 R HN 0.458 nan 8.270 nan 0.000 0.495 146 D N 0.774 121.234 120.400 0.099 0.000 2.828 146 D HA -0.172 4.468 4.640 0.000 0.000 0.241 146 D C -0.970 175.388 176.300 0.097 0.000 1.142 146 D CA 1.031 55.076 54.000 0.074 0.000 0.755 146 D CB -0.505 40.329 40.800 0.057 0.000 1.014 146 D HN 0.311 nan 8.370 nan 0.000 0.420 147 R N 0.269 120.841 120.500 0.120 0.000 4.287 147 R HA 0.270 4.610 4.340 0.000 0.000 0.240 147 R C -1.959 174.463 176.300 0.204 0.000 1.008 147 R CA -0.587 55.615 56.100 0.169 0.000 1.248 147 R CB 0.436 30.869 30.300 0.222 0.000 1.227 147 R HN 0.015 nan 8.270 nan 0.000 0.590 148 N N 4.461 123.283 118.700 0.204 0.000 2.437 148 N HA 0.439 5.179 4.740 0.000 0.000 0.243 148 N C -1.241 174.564 175.510 0.491 0.000 1.041 148 N CA -0.133 53.059 53.050 0.238 0.000 0.940 148 N CB 0.490 39.065 38.487 0.147 0.000 1.133 148 N HN 0.445 nan 8.380 nan 0.000 0.506 149 W N 3.877 125.387 121.300 0.350 0.000 2.936 149 W HA 0.533 5.193 4.660 0.000 0.000 0.338 149 W C -1.929 174.652 176.519 0.104 0.000 1.121 149 W CA -1.013 56.456 57.345 0.208 0.000 1.209 149 W CB 0.486 29.975 29.460 0.048 0.000 1.420 149 W HN 0.324 nan 8.180 nan 0.000 0.516 150 Y N 1.834 122.021 120.300 -0.189 0.000 2.479 150 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 150 Y C -1.635 174.090 175.900 -0.292 0.000 1.055 150 Y CA -1.517 56.337 58.100 -0.410 0.000 1.023 150 Y CB 1.975 39.704 38.460 -1.218 0.000 1.287 150 Y HN 0.302 nan 8.280 nan 0.000 0.447 151 V N 6.167 125.646 119.914 -0.724 0.000 2.304 151 V HA 0.252 4.372 4.120 0.000 0.000 0.262 151 V C -0.325 175.131 176.094 -1.063 0.000 1.061 151 V CA -0.553 61.353 62.300 -0.657 0.000 0.872 151 V CB 0.586 32.266 31.823 -0.238 0.000 1.077 151 V HN 0.685 nan 8.190 nan 0.000 0.480 152 Q N 8.392 127.691 119.800 -0.834 0.000 2.294 152 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 152 Q C -2.630 173.334 176.000 -0.060 0.000 0.955 152 Q CA -1.734 53.818 55.803 -0.418 0.000 0.936 152 Q CB 1.476 30.109 28.738 -0.175 0.000 1.188 152 Q HN 0.392 nan 8.270 nan 0.000 0.420 153 P HA 0.204 nan 4.420 nan 0.000 0.276 153 P C -1.365 175.963 177.300 0.048 0.000 1.230 153 P CA -0.161 62.952 63.100 0.022 0.000 0.776 153 P CB 1.303 33.017 31.700 0.024 0.000 0.888 154 S N 1.357 117.052 115.700 -0.008 0.000 2.638 154 S HA 0.623 5.093 4.470 0.000 0.000 0.274 154 S C -1.274 173.254 174.600 -0.120 0.000 1.157 154 S CA -0.769 57.370 58.200 -0.102 0.000 0.826 154 S CB 1.365 64.371 63.200 -0.324 0.000 1.139 154 S HN 0.610 nan 8.310 nan 0.000 0.474 155 C N 1.643 120.858 119.300 -0.140 0.000 2.547 155 C HA 0.802 5.262 4.460 0.000 0.000 0.327 155 C C 1.499 176.396 174.990 -0.155 0.000 1.076 155 C CA 0.182 59.127 59.018 -0.122 0.000 1.390 155 C CB -0.189 27.508 27.740 -0.071 0.000 1.918 155 C HN 1.237 nan 8.230 nan 0.000 0.438 156 A N 3.843 126.550 122.820 -0.189 0.000 1.978 156 A HA -0.103 4.218 4.320 0.000 0.000 0.220 156 A C 2.216 179.726 177.584 -0.124 0.000 1.170 156 A CA 2.708 54.624 52.037 -0.201 0.000 0.636 156 A CB -0.786 18.094 19.000 -0.200 0.000 0.810 156 A HN 1.303 nan 8.150 nan 0.000 0.448 157 T N -1.767 112.733 114.554 -0.090 0.000 2.777 157 T HA -0.147 4.203 4.350 0.000 0.000 0.266 157 T C 2.079 176.749 174.700 -0.050 0.000 1.040 157 T CA 1.998 64.062 62.100 -0.060 0.000 1.141 157 T CB -0.775 68.064 68.868 -0.048 0.000 0.868 157 T HN 0.679 nan 8.240 nan 0.000 0.444 158 S N 0.685 116.353 115.700 -0.052 0.000 2.406 158 S HA 0.426 4.896 4.470 0.000 0.000 0.224 158 S C 2.114 176.694 174.600 -0.034 0.000 1.030 158 S CA 0.740 58.918 58.200 -0.037 0.000 0.958 158 S CB -0.589 62.593 63.200 -0.030 0.000 0.811 158 S HN 1.330 nan 8.310 nan 0.000 0.489 159 G N 0.991 109.755 108.800 -0.059 0.000 2.211 159 G HA2 -0.146 3.814 3.960 0.000 0.000 0.201 159 G HA3 -0.146 3.814 3.960 0.000 0.000 0.201 159 G C -0.613 174.264 174.900 -0.038 0.000 0.997 159 G CA -0.095 44.976 45.100 -0.048 0.000 0.652 159 G HN 0.511 nan 8.290 nan 0.000 0.500 160 D N 0.770 121.147 120.400 -0.039 0.000 2.458 160 D HA 0.431 5.071 4.640 0.000 0.000 0.243 160 D C 1.492 177.778 176.300 -0.023 0.000 1.146 160 D CA 1.869 55.862 54.000 -0.011 0.000 0.877 160 D CB 0.654 41.449 40.800 -0.008 0.000 1.176 160 D HN 1.297 nan 8.370 nan 0.000 0.461 161 G N 1.650 110.477 108.800 0.045 0.000 2.253 161 G HA2 -0.324 3.636 3.960 0.000 0.000 0.251 161 G HA3 -0.324 3.636 3.960 0.000 0.000 0.251 161 G C 1.187 176.174 174.900 0.147 0.000 0.998 161 G CA 0.379 45.541 45.100 0.104 0.000 0.621 161 G HN 0.481 nan 8.290 nan 0.000 0.524 162 L N -1.021 120.192 121.223 -0.017 0.000 1.973 162 L HA -0.030 4.310 4.340 0.000 0.000 0.208 162 L C 2.556 179.397 176.870 -0.048 0.000 1.073 162 L CA 2.102 56.872 54.840 -0.116 0.000 0.746 162 L CB -0.807 41.060 42.059 -0.320 0.000 0.891 162 L HN 0.286 nan 8.230 nan 0.000 0.433 163 Y N 0.843 121.088 120.300 -0.091 0.000 2.207 163 Y HA -0.271 4.280 4.550 0.000 0.000 0.287 163 Y C 2.593 178.525 175.900 0.054 0.000 1.156 163 Y CA 1.520 59.498 58.100 -0.204 0.000 1.182 163 Y CB -0.377 37.850 38.460 -0.388 0.000 0.979 163 Y HN 0.237 nan 8.280 nan 0.000 0.521 164 E N -0.758 119.600 120.200 0.264 0.000 2.209 164 E HA -0.150 4.200 4.350 0.000 0.000 0.196 164 E C 2.417 179.207 176.600 0.317 0.000 0.993 164 E CA 1.165 57.739 56.400 0.289 0.000 0.819 164 E CB -0.588 29.261 29.700 0.248 0.000 0.745 164 E HN 0.520 nan 8.360 nan 0.000 0.477 165 G N 0.360 109.332 108.800 0.286 0.000 2.395 165 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 165 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 165 G C 1.495 176.511 174.900 0.194 0.000 1.177 165 G CA 0.151 45.374 45.100 0.206 0.000 0.794 165 G HN 0.124 nan 8.290 nan 0.000 0.532 166 L N 0.770 122.041 121.223 0.079 0.000 2.021 166 L HA -0.183 4.157 4.340 0.000 0.000 0.215 166 L C 3.195 180.255 176.870 0.317 0.000 1.074 166 L CA 1.920 56.738 54.840 -0.036 0.000 0.760 166 L CB -0.947 40.956 42.059 -0.261 0.000 0.889 166 L HN 0.214 nan 8.230 nan 0.000 0.433 167 T N -1.481 113.330 114.554 0.429 0.000 2.665 167 T HA -0.292 4.058 4.350 0.000 0.000 0.268 167 T C 1.291 176.188 174.700 0.328 0.000 1.035 167 T CA 1.889 64.229 62.100 0.399 0.000 1.151 167 T CB -0.474 68.620 68.868 0.377 0.000 0.862 167 T HN 0.542 nan 8.240 nan 0.000 0.438 168 W N 1.547 122.938 121.300 0.152 0.000 2.358 168 W HA -0.054 4.606 4.660 0.000 0.000 0.303 168 W C 1.751 178.344 176.519 0.123 0.000 1.208 168 W CA 0.866 58.270 57.345 0.099 0.000 1.274 168 W CB -0.443 29.083 29.460 0.111 0.000 1.138 168 W HN 0.174 nan 8.180 nan 0.000 0.515 169 L N -0.340 121.110 121.223 0.378 0.000 2.046 169 L HA -0.233 4.107 4.340 0.000 0.000 0.208 169 L C 2.519 179.469 176.870 0.134 0.000 1.077 169 L CA 1.746 56.715 54.840 0.215 0.000 0.747 169 L CB -1.375 40.917 42.059 0.388 0.000 0.896 169 L HN -0.088 nan 8.230 nan 0.000 0.432 170 T N -1.201 113.503 114.554 0.251 0.000 2.652 170 T HA -0.233 4.117 4.350 0.000 0.000 0.267 170 T C 2.186 176.910 174.700 0.040 0.000 1.039 170 T CA 1.990 64.187 62.100 0.162 0.000 1.153 170 T CB -0.173 68.812 68.868 0.195 0.000 0.863 170 T HN 0.201 nan 8.240 nan 0.000 0.428 171 S N 0.711 116.392 115.700 -0.032 0.000 2.399 171 S HA 0.024 4.494 4.470 0.000 0.000 0.231 171 S C 1.173 175.632 174.600 -0.236 0.000 1.022 171 S CA 0.745 58.872 58.200 -0.122 0.000 0.983 171 S CB -0.284 62.838 63.200 -0.130 0.000 0.803 171 S HN 0.472 nan 8.310 nan 0.000 0.480 172 N N 0.254 118.716 118.700 -0.396 0.000 2.761 172 N HA 0.156 4.896 4.740 0.000 0.000 0.317 172 N C -1.512 173.870 175.510 -0.214 0.000 1.546 172 N CA -0.019 52.728 53.050 -0.505 0.000 1.015 172 N CB 0.769 38.540 38.487 -1.195 0.000 1.343 172 N HN 0.296 nan 8.380 nan 0.000 0.504 173 Y N 0.641 120.806 120.300 -0.226 0.000 2.317 173 Y HA 0.319 4.869 4.550 0.000 0.000 0.329 173 Y C -0.550 175.287 175.900 -0.105 0.000 1.101 173 Y CA -0.611 57.405 58.100 -0.140 0.000 1.228 173 Y CB -0.187 38.213 38.460 -0.100 0.000 1.123 173 Y HN -0.044 nan 8.280 nan 0.000 0.457 174 K N 0.000 120.145 120.400 -0.424 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.045 56.287 -0.403 0.000 0.838 174 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543