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 1xmp_1_E DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVRE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 S N 1.277 116.972 115.700 -0.008 0.000 2.552 3 S HA 0.148 4.618 4.470 -0.000 0.000 0.289 3 S C 0.744 175.358 174.600 0.025 0.000 1.304 3 S CA -0.100 58.110 58.200 0.016 0.000 1.063 3 S CB 0.012 63.231 63.200 0.030 0.000 0.848 3 S HN 0.344 nan 8.310 nan 0.000 0.499 4 L N 2.655 123.904 121.223 0.044 0.000 2.575 4 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 4 L C -0.307 176.596 176.870 0.055 0.000 1.075 4 L CA 0.203 55.060 54.840 0.028 0.000 0.867 4 L CB 0.310 42.370 42.059 0.001 0.000 1.097 4 L HN 0.365 nan 8.230 nan 0.000 0.485 5 V N -0.117 119.861 119.914 0.107 0.000 2.604 5 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 5 V C 0.136 176.338 176.094 0.179 0.000 1.043 5 V CA -0.699 61.675 62.300 0.124 0.000 0.888 5 V CB 1.599 33.488 31.823 0.111 0.000 0.995 5 V HN 0.126 nan 8.190 nan 0.000 0.429 6 G N 2.746 111.649 108.800 0.172 0.000 2.335 6 G HA2 0.568 4.527 3.960 -0.000 0.000 0.314 6 G HA3 0.568 4.527 3.960 -0.000 0.000 0.314 6 G C -0.892 174.119 174.900 0.185 0.000 1.129 6 G CA -0.370 44.878 45.100 0.246 0.000 0.912 6 G HN 0.550 nan 8.290 nan 0.000 0.443 7 V N 4.760 124.781 119.914 0.179 0.000 2.328 7 V HA 0.499 4.619 4.120 -0.000 0.000 0.278 7 V C 0.418 176.555 176.094 0.070 0.000 1.021 7 V CA -0.510 61.860 62.300 0.117 0.000 0.838 7 V CB 0.388 32.288 31.823 0.129 0.000 0.999 7 V HN 0.726 nan 8.190 nan 0.000 0.447 8 I N 3.277 123.849 120.570 0.003 0.000 3.002 8 I HA 0.907 5.077 4.170 -0.000 0.000 0.310 8 I C -0.617 175.487 176.117 -0.022 0.000 1.087 8 I CA -1.005 60.243 61.300 -0.086 0.000 1.017 8 I CB 2.532 40.348 38.000 -0.305 0.000 1.226 8 I HN 0.686 nan 8.210 nan 0.000 0.443 9 M N 1.505 121.089 119.600 -0.025 0.000 2.562 9 M HA 0.460 4.940 4.480 -0.000 0.000 0.281 9 M C -0.207 176.094 176.300 0.002 0.000 1.195 9 M CA -0.536 54.774 55.300 0.016 0.000 0.888 9 M CB 1.772 34.426 32.600 0.089 0.000 1.731 9 M HN 0.723 nan 8.290 nan 0.000 0.493 10 G N 1.290 110.092 108.800 0.003 0.000 2.448 10 G HA2 0.142 4.102 3.960 -0.000 0.000 0.218 10 G HA3 0.142 4.102 3.960 -0.000 0.000 0.218 10 G C 0.334 175.246 174.900 0.020 0.000 1.135 10 G CA 1.022 46.119 45.100 -0.004 0.000 0.784 10 G HN 1.066 nan 8.290 nan 0.000 0.543 11 S N -2.123 113.600 115.700 0.038 0.000 2.579 11 S HA 0.418 4.888 4.470 -0.000 0.000 0.272 11 S C 0.873 175.516 174.600 0.071 0.000 1.141 11 S CA 0.448 58.675 58.200 0.046 0.000 0.843 11 S CB 1.322 64.547 63.200 0.042 0.000 1.122 11 S HN 0.282 nan 8.310 nan 0.000 0.468 12 T N -0.703 113.888 114.554 0.062 0.000 2.881 12 T HA -0.126 4.223 4.350 -0.000 0.000 0.270 12 T C 2.001 176.789 174.700 0.148 0.000 1.068 12 T CA 1.718 63.870 62.100 0.086 0.000 1.131 12 T CB -1.052 67.838 68.868 0.038 0.000 0.871 12 T HN 1.097 nan 8.240 nan 0.000 0.479 13 S N 1.841 117.606 115.700 0.107 0.000 2.419 13 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 13 S C 1.540 176.211 174.600 0.117 0.000 1.016 13 S CA 1.060 59.323 58.200 0.105 0.000 0.974 13 S CB -0.599 62.640 63.200 0.066 0.000 0.786 13 S HN 0.457 nan 8.310 nan 0.000 0.492 14 D N 0.491 120.966 120.400 0.124 0.000 2.310 14 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 14 D C 1.336 177.743 176.300 0.178 0.000 0.965 14 D CA 0.485 54.556 54.000 0.118 0.000 0.879 14 D CB -0.503 40.356 40.800 0.100 0.000 0.921 14 D HN 0.670 nan 8.370 nan 0.000 0.510 15 W N 2.765 124.082 121.300 0.027 0.000 2.342 15 W HA -0.218 4.442 4.660 -0.000 0.000 0.297 15 W C 1.711 178.261 176.519 0.052 0.000 1.213 15 W CA 1.446 58.811 57.345 0.034 0.000 1.251 15 W CB 0.288 29.764 29.460 0.027 0.000 1.136 15 W HN 0.076 nan 8.180 nan 0.000 0.526 16 E N -0.299 119.860 120.200 -0.068 0.000 2.097 16 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 16 E C 1.798 178.338 176.600 -0.101 0.000 1.000 16 E CA 2.094 58.402 56.400 -0.153 0.000 0.804 16 E CB -1.082 28.611 29.700 -0.013 0.000 0.740 16 E HN 0.131 nan 8.360 nan 0.000 0.454 17 T N 1.107 115.632 114.554 -0.048 0.000 2.770 17 T HA -0.027 4.322 4.350 -0.000 0.000 0.263 17 T C 1.810 176.496 174.700 -0.023 0.000 1.039 17 T CA 1.299 63.387 62.100 -0.021 0.000 1.142 17 T CB -0.034 68.817 68.868 -0.029 0.000 0.868 17 T HN 0.093 nan 8.240 nan 0.000 0.435 18 M N 1.235 120.784 119.600 -0.086 0.000 2.476 18 M HA 0.126 4.606 4.480 -0.000 0.000 0.262 18 M C 2.044 178.156 176.300 -0.314 0.000 1.079 18 M CA 0.808 56.065 55.300 -0.072 0.000 1.104 18 M CB -1.004 31.670 32.600 0.124 0.000 1.409 18 M HN 0.186 nan 8.290 nan 0.000 0.467 19 K N -0.133 119.744 120.400 -0.872 0.000 2.160 19 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 19 K C 1.785 178.092 176.600 -0.489 0.000 1.047 19 K CA 1.538 57.169 56.287 -1.094 0.000 0.930 19 K CB -0.096 31.626 32.500 -1.296 0.000 0.720 19 K HN 0.242 nan 8.250 nan 0.000 0.450 20 Y N 0.324 120.426 120.300 -0.330 0.000 2.181 20 Y HA -0.218 4.331 4.550 -0.000 0.000 0.288 20 Y C 2.411 178.214 175.900 -0.162 0.000 1.146 20 Y CA 1.412 59.392 58.100 -0.200 0.000 1.164 20 Y CB -0.504 37.861 38.460 -0.158 0.000 0.982 20 Y HN 0.163 nan 8.280 nan 0.000 0.515 21 A N -0.853 121.960 122.820 -0.012 0.000 1.908 21 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 21 A C 2.317 179.801 177.584 -0.167 0.000 1.181 21 A CA 1.901 53.898 52.037 -0.068 0.000 0.627 21 A CB -1.455 17.509 19.000 -0.061 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.445 22 C N -0.433 118.739 119.300 -0.214 0.000 2.446 22 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 22 C C 2.329 177.202 174.990 -0.194 0.000 1.275 22 C CA 0.860 59.666 59.018 -0.353 0.000 1.727 22 C CB -1.189 26.497 27.740 -0.090 0.000 2.010 22 C HN 0.603 nan 8.230 nan 0.000 0.486 23 D N 1.203 121.520 120.400 -0.138 0.000 2.149 23 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 23 D C 2.009 178.273 176.300 -0.060 0.000 0.990 23 D CA 1.123 55.066 54.000 -0.094 0.000 0.839 23 D CB -0.345 40.354 40.800 -0.169 0.000 0.948 23 D HN 0.340 nan 8.370 nan 0.000 0.460 24 I N 0.647 121.174 120.570 -0.071 0.000 2.252 24 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 24 I C 2.523 178.615 176.117 -0.041 0.000 1.102 24 I CA 0.705 61.978 61.300 -0.045 0.000 1.385 24 I CB -0.821 37.155 38.000 -0.039 0.000 1.064 24 I HN 0.063 nan 8.210 nan 0.000 0.414 25 L N 0.140 121.306 121.223 -0.096 0.000 2.046 25 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 25 L C 2.297 179.217 176.870 0.083 0.000 1.077 25 L CA 1.268 56.075 54.840 -0.054 0.000 0.747 25 L CB -0.661 41.245 42.059 -0.254 0.000 0.896 25 L HN 0.226 nan 8.230 nan 0.000 0.432 26 D N -0.000 120.472 120.400 0.120 0.000 2.084 26 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 26 D C 1.969 178.318 176.300 0.082 0.000 0.990 26 D CA 1.403 55.502 54.000 0.164 0.000 0.826 26 D CB -0.097 40.804 40.800 0.168 0.000 0.971 26 D HN 0.378 nan 8.370 nan 0.000 0.453 27 E N 0.533 120.760 120.200 0.044 0.000 2.136 27 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 27 E C 1.820 178.436 176.600 0.028 0.000 1.019 27 E CA 1.034 57.449 56.400 0.025 0.000 0.819 27 E CB -0.144 29.560 29.700 0.008 0.000 0.739 27 E HN 0.252 nan 8.360 nan 0.000 0.458 28 L N 0.592 121.834 121.223 0.031 0.000 2.592 28 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 28 L C 0.018 176.914 176.870 0.043 0.000 1.127 28 L CA -0.171 54.687 54.840 0.030 0.000 0.884 28 L CB -0.212 41.860 42.059 0.021 0.000 1.065 28 L HN 0.136 nan 8.230 nan 0.000 0.457 29 N N 1.070 119.805 118.700 0.059 0.000 2.738 29 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 29 N C -0.359 175.192 175.510 0.068 0.000 1.047 29 N CA 0.853 53.941 53.050 0.063 0.000 0.707 29 N CB -1.478 37.035 38.487 0.043 0.000 0.937 29 N HN 0.361 nan 8.380 nan 0.000 0.545 30 I N 1.474 122.104 120.570 0.100 0.000 2.321 30 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 30 I C -1.819 174.410 176.117 0.186 0.000 0.998 30 I CA -1.804 59.558 61.300 0.103 0.000 1.227 30 I CB 1.492 39.541 38.000 0.082 0.000 1.368 30 I HN -0.195 nan 8.210 nan 0.000 0.466 31 P HA 0.152 nan 4.420 nan 0.000 0.271 31 P C -1.491 175.903 177.300 0.158 0.000 1.216 31 P CA 0.268 63.413 63.100 0.076 0.000 0.771 31 P CB 0.507 32.213 31.700 0.011 0.000 0.864 32 Y N -0.767 119.551 120.300 0.029 0.000 2.670 32 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 32 Y C -0.980 174.950 175.900 0.051 0.000 1.185 32 Y CA -1.325 56.801 58.100 0.044 0.000 1.053 32 Y CB 1.304 39.798 38.460 0.056 0.000 1.298 32 Y HN 0.499 nan 8.280 nan 0.000 0.459 33 E N 1.476 121.804 120.200 0.213 0.000 2.299 33 E HA 0.638 4.988 4.350 -0.000 0.000 0.265 33 E C -1.877 174.898 176.600 0.291 0.000 0.911 33 E CA -1.384 55.099 56.400 0.138 0.000 0.789 33 E CB 2.989 32.759 29.700 0.117 0.000 1.246 33 E HN 0.722 nan 8.360 nan 0.000 0.427 34 K N 1.715 122.225 120.400 0.182 0.000 2.507 34 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 34 K C -1.312 175.296 176.600 0.013 0.000 0.943 34 K CA -0.980 55.395 56.287 0.147 0.000 0.794 34 K CB 2.222 34.839 32.500 0.194 0.000 1.188 34 K HN 0.472 nan 8.250 nan 0.000 0.428 35 K N 1.921 122.312 120.400 -0.015 0.000 2.527 35 K HA 0.311 4.631 4.320 -0.000 0.000 0.260 35 K C -1.372 175.189 176.600 -0.065 0.000 0.937 35 K CA -0.894 55.363 56.287 -0.049 0.000 0.826 35 K CB 2.541 35.011 32.500 -0.051 0.000 1.359 35 K HN 0.444 nan 8.250 nan 0.000 0.434 36 V N 3.597 123.496 119.914 -0.025 0.000 2.427 36 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 36 V C -0.664 175.459 176.094 0.049 0.000 1.046 36 V CA -0.396 61.906 62.300 0.003 0.000 0.970 36 V CB 1.020 32.851 31.823 0.013 0.000 1.001 36 V HN 0.420 nan 8.190 nan 0.000 0.476 37 V N 4.472 124.364 119.914 -0.035 0.000 2.447 37 V HA 0.369 4.489 4.120 -0.000 0.000 0.292 37 V C -0.035 176.041 176.094 -0.029 0.000 1.021 37 V CA -0.305 61.958 62.300 -0.063 0.000 0.850 37 V CB 1.932 33.535 31.823 -0.366 0.000 1.005 37 V HN 0.808 nan 8.190 nan 0.000 0.426 38 S N 3.523 119.249 115.700 0.043 0.000 2.429 38 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 38 S C 1.265 175.851 174.600 -0.023 0.000 1.115 38 S CA 0.173 58.375 58.200 0.003 0.000 1.095 38 S CB 1.689 64.909 63.200 0.033 0.000 0.987 38 S HN 0.985 nan 8.310 nan 0.000 0.474 39 A N 4.418 127.160 122.820 -0.129 0.000 1.940 39 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 39 A C 1.660 179.172 177.584 -0.119 0.000 1.176 39 A CA 1.542 53.471 52.037 -0.180 0.000 0.631 39 A CB -0.673 18.111 19.000 -0.359 0.000 0.814 39 A HN 0.952 nan 8.150 nan 0.000 0.446 40 H N -1.594 117.488 119.070 0.019 0.000 2.604 40 H HA 0.207 4.763 4.556 -0.000 0.000 0.273 40 H C 1.946 177.275 175.328 0.001 0.000 0.971 40 H CA 0.873 56.921 56.048 0.000 0.000 1.249 40 H CB 0.120 29.861 29.762 -0.034 0.000 1.449 40 H HN 0.507 nan 8.280 nan 0.000 0.512 41 R N 0.419 120.985 120.500 0.109 0.000 2.254 41 R HA 0.063 4.403 4.340 -0.000 0.000 0.193 41 R C 0.402 176.735 176.300 0.056 0.000 0.929 41 R CA 1.101 57.242 56.100 0.068 0.000 1.038 41 R CB 0.642 30.974 30.300 0.053 0.000 1.009 41 R HN 0.148 nan 8.270 nan 0.000 0.512 42 T N -1.770 112.830 114.554 0.076 0.000 3.732 42 T HA 0.250 4.600 4.350 -0.000 0.000 0.234 42 T C -2.213 172.557 174.700 0.116 0.000 1.146 42 T CA -1.527 60.642 62.100 0.114 0.000 1.454 42 T CB 1.207 70.202 68.868 0.211 0.000 0.910 42 T HN -0.160 nan 8.240 nan 0.000 0.640 43 P HA -0.078 nan 4.420 nan 0.000 0.215 43 P C 0.928 178.177 177.300 -0.084 0.000 1.153 43 P CA 1.164 64.241 63.100 -0.040 0.000 0.853 43 P CB 0.274 31.919 31.700 -0.092 0.000 0.788 44 D N -1.138 119.239 120.400 -0.038 0.000 2.117 44 D HA -0.190 4.449 4.640 -0.000 0.000 0.197 44 D C 2.039 178.442 176.300 0.171 0.000 0.987 44 D CA 1.085 55.091 54.000 0.010 0.000 0.829 44 D CB -1.009 39.810 40.800 0.032 0.000 0.961 44 D HN 0.167 nan 8.370 nan 0.000 0.460 45 Y N 1.371 121.703 120.300 0.054 0.000 2.181 45 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 45 Y C 2.334 178.327 175.900 0.156 0.000 1.146 45 Y CA 1.294 59.450 58.100 0.093 0.000 1.164 45 Y CB -0.500 37.992 38.460 0.055 0.000 0.982 45 Y HN -0.110 nan 8.280 nan 0.000 0.515 46 M N -1.359 118.283 119.600 0.070 0.000 2.080 46 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 46 M C 1.766 178.212 176.300 0.243 0.000 1.068 46 M CA 2.128 57.466 55.300 0.063 0.000 1.109 46 M CB -0.546 32.126 32.600 0.119 0.000 1.342 46 M HN 0.224 nan 8.290 nan 0.000 0.405 47 F N 1.431 121.397 119.950 0.026 0.000 2.126 47 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 47 F C 2.439 178.256 175.800 0.028 0.000 1.096 47 F CA 1.484 59.503 58.000 0.032 0.000 1.255 47 F CB -0.996 38.028 39.000 0.039 0.000 0.997 47 F HN 0.240 nan 8.300 nan 0.000 0.479 48 E N -0.892 119.449 120.200 0.235 0.000 2.051 48 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 48 E C 2.116 178.746 176.600 0.051 0.000 0.991 48 E CA 1.275 57.752 56.400 0.129 0.000 0.799 48 E CB -1.318 28.477 29.700 0.159 0.000 0.748 48 E HN 0.495 nan 8.360 nan 0.000 0.449 49 Y N 1.351 121.588 120.300 -0.105 0.000 2.097 49 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 49 Y C 2.308 178.157 175.900 -0.086 0.000 1.152 49 Y CA 2.125 60.133 58.100 -0.152 0.000 1.136 49 Y CB -0.498 37.780 38.460 -0.303 0.000 0.975 49 Y HN 0.040 nan 8.280 nan 0.000 0.498 50 A N 0.061 122.942 122.820 0.102 0.000 1.877 50 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 50 A C 2.086 179.619 177.584 -0.084 0.000 1.186 50 A CA 1.902 53.946 52.037 0.012 0.000 0.620 50 A CB -0.889 18.105 19.000 -0.011 0.000 0.822 50 A HN 0.629 nan 8.150 nan 0.000 0.443 51 E N -0.820 119.333 120.200 -0.079 0.000 2.070 51 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 51 E C 2.109 178.656 176.600 -0.088 0.000 1.004 51 E CA 1.997 58.349 56.400 -0.080 0.000 0.805 51 E CB -0.253 29.424 29.700 -0.039 0.000 0.744 51 E HN 0.847 nan 8.360 nan 0.000 0.451 52 T N -2.174 112.311 114.554 -0.114 0.000 3.065 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 52 T C 1.861 176.458 174.700 -0.173 0.000 1.099 52 T CA 0.413 62.439 62.100 -0.125 0.000 1.063 52 T CB 0.300 69.098 68.868 -0.116 0.000 0.948 52 T HN 0.150 nan 8.240 nan 0.000 0.506 53 A N 2.562 125.244 122.820 -0.231 0.000 1.892 53 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 53 A C 2.503 180.002 177.584 -0.142 0.000 1.188 53 A CA 1.933 53.818 52.037 -0.253 0.000 0.631 53 A CB -0.840 18.029 19.000 -0.219 0.000 0.822 53 A HN 0.535 nan 8.150 nan 0.000 0.447 54 R N -0.587 119.853 120.500 -0.101 0.000 2.073 54 R HA -0.197 4.142 4.340 -0.000 0.000 0.234 54 R C 2.226 178.487 176.300 -0.064 0.000 1.134 54 R CA 1.877 57.936 56.100 -0.070 0.000 0.952 54 R CB -0.289 29.977 30.300 -0.057 0.000 0.850 54 R HN 0.536 nan 8.270 nan 0.000 0.433 55 E N 0.792 120.951 120.200 -0.067 0.000 2.118 55 E HA -0.191 4.158 4.350 -0.000 0.000 0.195 55 E C 1.660 178.225 176.600 -0.057 0.000 0.992 55 E CA 1.605 57.972 56.400 -0.055 0.000 0.804 55 E CB -0.053 29.616 29.700 -0.051 0.000 0.741 55 E HN 0.303 nan 8.360 nan 0.000 0.458 56 R N -1.352 119.102 120.500 -0.078 0.000 2.307 56 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 56 R C 1.200 177.466 176.300 -0.058 0.000 1.000 56 R CA 0.643 56.698 56.100 -0.075 0.000 1.023 56 R CB 0.138 30.370 30.300 -0.114 0.000 0.908 56 R HN 0.378 nan 8.270 nan 0.000 0.473 57 G N 0.396 109.165 108.800 -0.052 0.000 2.179 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 57 G C 0.092 174.974 174.900 -0.030 0.000 0.990 57 G CA -0.560 44.519 45.100 -0.035 0.000 0.646 57 G HN 0.109 nan 8.290 nan 0.000 0.517 58 L N 0.355 121.553 121.223 -0.041 0.000 2.426 58 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 58 L C 1.526 178.388 176.870 -0.014 0.000 1.169 58 L CA -0.333 54.494 54.840 -0.022 0.000 0.836 58 L CB 0.743 42.783 42.059 -0.032 0.000 1.112 58 L HN -0.082 nan 8.230 nan 0.000 0.465 59 K N 1.600 122.003 120.400 0.005 0.000 2.387 59 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 59 K C -0.313 176.302 176.600 0.024 0.000 1.127 59 K CA 0.456 56.749 56.287 0.010 0.000 0.950 59 K CB 1.067 33.576 32.500 0.015 0.000 1.017 59 K HN 0.357 nan 8.250 nan 0.000 0.519 60 V N 1.910 121.844 119.914 0.035 0.000 2.888 60 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 60 V C -0.718 175.412 176.094 0.061 0.000 1.114 60 V CA -0.860 61.466 62.300 0.044 0.000 0.940 60 V CB 2.673 34.523 31.823 0.045 0.000 1.021 60 V HN -0.028 nan 8.190 nan 0.000 0.426 61 I N 4.559 125.168 120.570 0.064 0.000 2.378 61 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 61 I C -0.689 175.465 176.117 0.062 0.000 0.992 61 I CA -0.414 60.940 61.300 0.089 0.000 1.154 61 I CB 1.794 39.864 38.000 0.116 0.000 1.315 61 I HN 0.422 nan 8.210 nan 0.000 0.448 62 I N 5.927 126.533 120.570 0.059 0.000 2.339 62 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 62 I C 0.021 176.158 176.117 0.033 0.000 0.994 62 I CA -0.336 60.986 61.300 0.036 0.000 1.191 62 I CB 1.530 39.543 38.000 0.022 0.000 1.343 62 I HN 0.584 nan 8.210 nan 0.000 0.458 63 A N 4.969 127.803 122.820 0.023 0.000 2.335 63 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 63 A C -0.132 177.460 177.584 0.014 0.000 1.118 63 A CA -0.516 51.527 52.037 0.011 0.000 0.757 63 A CB 1.288 20.291 19.000 0.005 0.000 1.188 63 A HN 0.787 nan 8.150 nan 0.000 0.460 64 G N 0.616 109.427 108.800 0.018 0.000 2.379 64 G HA2 0.792 4.752 3.960 -0.000 0.000 0.327 64 G HA3 0.792 4.752 3.960 -0.000 0.000 0.327 64 G C -0.379 174.531 174.900 0.017 0.000 1.145 64 G CA 0.108 45.220 45.100 0.021 0.000 0.905 64 G HN 1.793 nan 8.290 nan 0.000 0.466 65 A N 0.667 123.496 122.820 0.015 0.000 2.605 65 A HA 0.938 5.258 4.320 -0.000 0.000 0.294 65 A C -0.173 177.422 177.584 0.017 0.000 1.062 65 A CA -0.066 51.979 52.037 0.013 0.000 0.682 65 A CB 1.490 20.492 19.000 0.003 0.000 1.278 65 A HN 1.728 nan 8.150 nan 0.000 0.410 66 G N -0.973 107.837 108.800 0.017 0.000 2.630 66 G HA2 0.803 4.763 3.960 -0.000 0.000 0.296 66 G HA3 0.803 4.763 3.960 -0.000 0.000 0.296 66 G C 0.640 175.552 174.900 0.020 0.000 1.285 66 G CA 0.261 45.372 45.100 0.018 0.000 0.958 66 G HN 2.446 nan 8.290 nan 0.000 0.479 67 G N 0.025 108.837 108.800 0.020 0.000 2.543 67 G HA2 0.203 4.163 3.960 -0.000 0.000 0.286 67 G HA3 0.203 4.163 3.960 -0.000 0.000 0.286 67 G C 0.907 175.824 174.900 0.029 0.000 1.153 67 G CA 0.650 45.760 45.100 0.018 0.000 0.968 67 G HN 2.145 nan 8.290 nan 0.000 0.544 68 A N 0.914 123.738 122.820 0.006 0.000 2.915 68 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 68 A C 0.829 178.401 177.584 -0.020 0.000 1.632 68 A CA 1.412 53.449 52.037 0.000 0.000 1.337 68 A CB -0.767 18.164 19.000 -0.116 0.000 1.111 68 A HN 2.309 nan 8.150 nan 0.000 0.569 69 A N 1.990 124.884 122.820 0.123 0.000 2.805 69 A HA 0.391 4.711 4.320 -0.000 0.000 0.301 69 A C 0.602 178.332 177.584 0.243 0.000 1.557 69 A CA -0.270 51.833 52.037 0.109 0.000 1.254 69 A CB -0.724 18.322 19.000 0.076 0.000 1.114 69 A HN 0.910 nan 8.150 nan 0.000 0.553 70 H N 1.701 120.777 119.070 0.009 0.000 2.595 70 H HA -0.009 4.546 4.556 -0.000 0.000 0.265 70 H C 1.763 177.066 175.328 -0.042 0.000 0.953 70 H CA 0.332 56.380 56.048 -0.001 0.000 1.197 70 H CB 0.415 30.194 29.762 0.029 0.000 1.438 70 H HN 0.645 nan 8.280 nan 0.000 0.531 71 L N 2.455 123.699 121.223 0.034 0.000 1.989 71 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 71 L C -0.960 175.925 176.870 0.025 0.000 1.071 71 L CA 1.797 56.637 54.840 -0.000 0.000 0.749 71 L CB -0.874 41.160 42.059 -0.041 0.000 0.890 71 L HN 0.077 nan 8.230 nan 0.000 0.431 72 P HA -0.095 nan 4.420 nan 0.000 0.215 72 P C 1.652 178.968 177.300 0.026 0.000 1.157 72 P CA 1.870 64.986 63.100 0.025 0.000 0.868 72 P CB -0.457 31.258 31.700 0.025 0.000 0.788 73 G N -0.651 108.167 108.800 0.030 0.000 2.418 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 73 G C 1.426 176.336 174.900 0.017 0.000 1.158 73 G CA 0.942 46.051 45.100 0.016 0.000 0.771 73 G HN 0.093 nan 8.290 nan 0.000 0.545 74 M N 0.381 120.009 119.600 0.047 0.000 2.200 74 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 74 M C 2.772 179.089 176.300 0.028 0.000 1.066 74 M CA 0.528 55.877 55.300 0.082 0.000 1.127 74 M CB -1.015 31.697 32.600 0.187 0.000 1.379 74 M HN 0.105 nan 8.290 nan 0.000 0.420 75 V N 0.709 120.643 119.914 0.033 0.000 2.287 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 75 V C 2.662 178.738 176.094 -0.029 0.000 1.053 75 V CA 1.904 64.208 62.300 0.008 0.000 1.027 75 V CB -1.322 30.526 31.823 0.042 0.000 0.646 75 V HN 0.490 nan 8.190 nan 0.000 0.447 76 A N -0.227 122.584 122.820 -0.015 0.000 2.015 76 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 76 A C 2.317 179.872 177.584 -0.048 0.000 1.163 76 A CA 1.684 53.707 52.037 -0.022 0.000 0.646 76 A CB -0.575 18.420 19.000 -0.007 0.000 0.806 76 A HN 0.583 nan 8.150 nan 0.000 0.448 77 A N -1.205 121.576 122.820 -0.066 0.000 2.121 77 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 77 A C 1.813 179.301 177.584 -0.159 0.000 1.154 77 A CA 1.306 53.288 52.037 -0.092 0.000 0.679 77 A CB -0.064 18.890 19.000 -0.078 0.000 0.795 77 A HN 0.256 nan 8.150 nan 0.000 0.458 78 K N -0.972 119.308 120.400 -0.200 0.000 2.402 78 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 78 K C -0.148 176.358 176.600 -0.156 0.000 1.056 78 K CA 0.358 56.488 56.287 -0.263 0.000 1.069 78 K CB 0.660 32.884 32.500 -0.459 0.000 0.888 78 K HN 0.333 nan 8.250 nan 0.000 0.546 79 T N -0.749 113.745 114.554 -0.100 0.000 2.894 79 T HA 0.340 4.690 4.350 -0.000 0.000 0.309 79 T C -0.731 173.941 174.700 -0.047 0.000 1.208 79 T CA -0.506 61.553 62.100 -0.068 0.000 1.016 79 T CB 1.182 70.018 68.868 -0.053 0.000 1.192 79 T HN -0.019 nan 8.240 nan 0.000 0.491 80 N N 1.482 120.158 118.700 -0.039 0.000 2.214 80 N HA 0.303 5.043 4.740 -0.000 0.000 0.214 80 N C -0.484 175.016 175.510 -0.016 0.000 1.132 80 N CA -0.261 52.774 53.050 -0.026 0.000 0.856 80 N CB 0.096 38.567 38.487 -0.026 0.000 1.020 80 N HN 0.347 nan 8.380 nan 0.000 0.509 81 L N 1.734 122.947 121.223 -0.016 0.000 2.525 81 L HA 0.106 4.446 4.340 -0.000 0.000 0.278 81 L C -1.840 175.034 176.870 0.007 0.000 1.218 81 L CA -1.097 53.741 54.840 -0.003 0.000 0.878 81 L CB -0.373 41.684 42.059 -0.002 0.000 1.127 81 L HN 0.022 nan 8.230 nan 0.000 0.492 82 P HA 0.059 nan 4.420 nan 0.000 0.264 82 P C -0.978 176.338 177.300 0.025 0.000 1.193 82 P CA 0.008 63.122 63.100 0.023 0.000 0.763 82 P CB 0.481 32.202 31.700 0.034 0.000 0.810 83 V N 5.700 125.627 119.914 0.022 0.000 2.409 83 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 83 V C 0.296 176.403 176.094 0.022 0.000 1.020 83 V CA -0.484 61.831 62.300 0.025 0.000 0.848 83 V CB 1.428 33.264 31.823 0.021 0.000 0.990 83 V HN 0.386 nan 8.190 nan 0.000 0.430 84 I N 4.096 124.681 120.570 0.024 0.000 2.321 84 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 84 I C 0.872 176.999 176.117 0.017 0.000 0.998 84 I CA -0.093 61.218 61.300 0.018 0.000 1.227 84 I CB 1.554 39.564 38.000 0.017 0.000 1.368 84 I HN 0.706 nan 8.210 nan 0.000 0.466 85 G N 5.852 114.660 108.800 0.014 0.000 2.335 85 G HA2 0.537 4.497 3.960 -0.000 0.000 0.316 85 G HA3 0.537 4.497 3.960 -0.000 0.000 0.316 85 G C -0.697 174.208 174.900 0.008 0.000 1.129 85 G CA -0.311 44.797 45.100 0.014 0.000 0.899 85 G HN 0.357 nan 8.290 nan 0.000 0.448 86 V N 5.006 124.924 119.914 0.007 0.000 2.328 86 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 86 V C -2.085 174.009 176.094 0.001 0.000 1.021 86 V CA -1.736 60.563 62.300 -0.002 0.000 0.838 86 V CB 1.679 33.499 31.823 -0.005 0.000 0.999 86 V HN 0.582 nan 8.190 nan 0.000 0.447 87 P HA 0.166 nan 4.420 nan 0.000 0.275 87 P C -0.211 177.084 177.300 -0.008 0.000 1.276 87 P CA 0.033 63.133 63.100 0.001 0.000 0.782 87 P CB 0.662 32.362 31.700 0.001 0.000 0.851 88 V N 4.548 124.460 119.914 -0.002 0.000 2.614 88 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 88 V C 0.971 177.060 176.094 -0.008 0.000 1.049 88 V CA -0.163 62.133 62.300 -0.006 0.000 1.038 88 V CB 0.651 32.478 31.823 0.007 0.000 0.980 88 V HN 0.524 nan 8.190 nan 0.000 0.481 89 Q N 3.365 123.155 119.800 -0.018 0.000 2.281 89 Q HA 0.214 4.554 4.340 -0.000 0.000 0.267 89 Q C 0.305 176.301 176.000 -0.007 0.000 1.053 89 Q CA -0.335 55.459 55.803 -0.016 0.000 0.905 89 Q CB 0.656 29.378 28.738 -0.027 0.000 1.195 89 Q HN 0.968 nan 8.270 nan 0.000 0.398 90 S N 3.051 118.749 115.700 -0.002 0.000 2.652 90 S HA 0.183 4.653 4.470 -0.000 0.000 0.270 90 S C 0.728 175.328 174.600 0.000 0.000 1.243 90 S CA -0.753 57.448 58.200 0.002 0.000 0.999 90 S CB 1.791 64.995 63.200 0.005 0.000 0.973 90 S HN 0.821 nan 8.310 nan 0.000 0.544 91 K N 0.677 121.078 120.400 0.002 0.000 1.973 91 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 91 K C 2.242 178.842 176.600 0.000 0.000 1.045 91 K CA 1.301 57.588 56.287 0.001 0.000 0.937 91 K CB -0.869 31.633 32.500 0.003 0.000 0.721 91 K HN 0.768 nan 8.250 nan 0.000 0.438 92 A N 0.644 123.465 122.820 0.001 0.000 1.854 92 A HA -0.064 4.255 4.320 -0.000 0.000 0.214 92 A C 1.686 179.270 177.584 0.000 0.000 1.192 92 A CA 1.110 53.148 52.037 0.001 0.000 0.611 92 A CB -0.256 18.745 19.000 0.001 0.000 0.832 92 A HN 0.305 nan 8.150 nan 0.000 0.442 93 L N 0.021 121.245 121.223 0.001 0.000 2.628 93 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 93 L C 0.010 176.879 176.870 -0.000 0.000 1.137 93 L CA 0.076 54.917 54.840 0.002 0.000 0.909 93 L CB -0.953 41.109 42.059 0.005 0.000 1.137 93 L HN 0.418 nan 8.230 nan 0.000 0.470 94 N N 0.876 119.574 118.700 -0.003 0.000 2.721 94 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 94 N C 1.269 176.775 175.510 -0.007 0.000 1.072 94 N CA 1.049 54.095 53.050 -0.007 0.000 0.710 94 N CB -1.243 37.239 38.487 -0.009 0.000 0.993 94 N HN 0.544 nan 8.380 nan 0.000 0.547 95 G N -1.263 107.535 108.800 -0.003 0.000 2.179 95 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 95 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 95 G C 0.874 175.776 174.900 0.003 0.000 0.977 95 G CA 0.579 45.679 45.100 -0.001 0.000 0.641 95 G HN 0.449 nan 8.290 nan 0.000 0.533 96 L N 1.717 122.942 121.223 0.004 0.000 2.046 96 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 96 L C 2.593 179.471 176.870 0.014 0.000 1.077 96 L CA 3.206 58.050 54.840 0.007 0.000 0.747 96 L CB -0.496 41.566 42.059 0.005 0.000 0.896 96 L HN 0.443 nan 8.230 nan 0.000 0.432 97 D N -1.520 118.891 120.400 0.017 0.000 2.097 97 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 97 D C 1.914 178.236 176.300 0.037 0.000 0.989 97 D CA 1.667 55.684 54.000 0.028 0.000 0.827 97 D CB -0.918 39.898 40.800 0.026 0.000 0.966 97 D HN 0.351 nan 8.370 nan 0.000 0.456 98 S N 0.540 116.258 115.700 0.030 0.000 2.359 98 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 98 S C 1.849 176.469 174.600 0.033 0.000 1.039 98 S CA 1.219 59.439 58.200 0.033 0.000 1.042 98 S CB -0.616 62.595 63.200 0.019 0.000 0.915 98 S HN 0.300 nan 8.310 nan 0.000 0.439 99 L N 1.855 123.091 121.223 0.021 0.000 1.994 99 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 99 L C 2.044 178.928 176.870 0.023 0.000 1.071 99 L CA 1.670 56.520 54.840 0.017 0.000 0.745 99 L CB -0.746 41.318 42.059 0.008 0.000 0.892 99 L HN 0.288 nan 8.230 nan 0.000 0.431 100 L N -1.074 120.165 121.223 0.026 0.000 2.093 100 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 100 L C 2.411 179.304 176.870 0.039 0.000 1.085 100 L CA 1.227 56.083 54.840 0.028 0.000 0.755 100 L CB -0.673 41.401 42.059 0.026 0.000 0.904 100 L HN 0.242 nan 8.230 nan 0.000 0.435 101 S N -0.208 115.528 115.700 0.059 0.000 2.447 101 S HA -0.034 4.435 4.470 -0.000 0.000 0.233 101 S C 1.850 176.495 174.600 0.074 0.000 1.006 101 S CA 1.037 59.292 58.200 0.091 0.000 0.957 101 S CB -0.047 63.247 63.200 0.156 0.000 0.773 101 S HN 0.325 nan 8.310 nan 0.000 0.507 102 I N -0.654 119.948 120.570 0.054 0.000 2.810 102 I HA 0.067 4.237 4.170 -0.000 0.000 0.262 102 I C 2.120 178.251 176.117 0.024 0.000 1.131 102 I CA 0.402 61.726 61.300 0.040 0.000 1.453 102 I CB -0.105 37.916 38.000 0.034 0.000 1.161 102 I HN 0.119 nan 8.210 nan 0.000 0.444 103 V N 0.655 120.580 119.914 0.020 0.000 2.719 103 V HA -0.077 4.042 4.120 -0.000 0.000 0.252 103 V C 1.601 177.701 176.094 0.010 0.000 1.065 103 V CA 1.300 63.608 62.300 0.013 0.000 1.086 103 V CB -0.240 31.589 31.823 0.010 0.000 0.700 103 V HN 0.375 nan 8.190 nan 0.000 0.467 104 Q N 0.381 120.187 119.800 0.011 0.000 2.259 104 Q HA 0.199 4.539 4.340 -0.000 0.000 0.228 104 Q C 0.207 176.208 176.000 0.003 0.000 0.909 104 Q CA 0.016 55.824 55.803 0.007 0.000 0.948 104 Q CB -0.094 28.649 28.738 0.009 0.000 1.041 104 Q HN 0.472 nan 8.270 nan 0.000 0.445 105 M N 2.269 121.870 119.600 0.002 0.000 2.248 105 M HA 0.148 4.628 4.480 -0.000 0.000 0.337 105 M C -1.689 174.609 176.300 -0.003 0.000 1.121 105 M CA -1.312 53.986 55.300 -0.003 0.000 1.155 105 M CB -0.428 32.171 32.600 -0.002 0.000 1.514 105 M HN -0.000 nan 8.290 nan 0.000 0.452 106 P HA 0.268 nan 4.420 nan 0.000 0.278 106 P C -0.102 177.196 177.300 -0.003 0.000 1.258 106 P CA -0.457 62.641 63.100 -0.004 0.000 0.811 106 P CB 0.303 32.000 31.700 -0.006 0.000 1.063 107 G N -0.554 108.245 108.800 -0.002 0.000 2.225 107 G HA2 0.301 4.261 3.960 -0.000 0.000 0.245 107 G HA3 0.301 4.261 3.960 -0.000 0.000 0.245 107 G C 0.959 175.857 174.900 -0.003 0.000 1.249 107 G CA 0.415 45.513 45.100 -0.002 0.000 0.919 107 G HN 0.915 nan 8.290 nan 0.000 0.486 108 G N 0.219 109.017 108.800 -0.004 0.000 2.352 108 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.204 108 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.204 108 G C 0.189 175.083 174.900 -0.009 0.000 1.004 108 G CA 0.174 45.270 45.100 -0.007 0.000 0.648 108 G HN 1.578 nan 8.290 nan 0.000 0.491 109 V N 3.434 123.343 119.914 -0.009 0.000 2.383 109 V HA 0.399 4.519 4.120 -0.000 0.000 0.261 109 V C -2.058 174.033 176.094 -0.006 0.000 0.987 109 V CA -1.087 61.206 62.300 -0.011 0.000 0.853 109 V CB 1.369 33.183 31.823 -0.015 0.000 1.095 109 V HN 0.320 nan 8.190 nan 0.000 0.461 110 P HA 0.258 nan 4.420 nan 0.000 0.271 110 P C -0.633 176.669 177.300 0.004 0.000 1.216 110 P CA 0.137 63.238 63.100 0.002 0.000 0.776 110 P CB 2.058 33.761 31.700 0.005 0.000 0.881 111 V N 2.529 122.447 119.914 0.006 0.000 2.487 111 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 111 V C 0.404 176.505 176.094 0.011 0.000 1.028 111 V CA -0.947 61.359 62.300 0.010 0.000 0.860 111 V CB 1.684 33.514 31.823 0.011 0.000 0.991 111 V HN 0.701 nan 8.190 nan 0.000 0.427 112 A N 3.791 126.619 122.820 0.012 0.000 2.457 112 A HA 0.560 4.880 4.320 -0.000 0.000 0.298 112 A C 0.510 178.100 177.584 0.010 0.000 1.288 112 A CA -0.038 52.006 52.037 0.012 0.000 0.956 112 A CB -0.397 18.612 19.000 0.015 0.000 1.135 112 A HN 0.771 nan 8.150 nan 0.000 0.535 113 T N 2.336 116.894 114.554 0.007 0.000 2.875 113 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 113 T C 0.517 175.217 174.700 0.000 0.000 0.995 113 T CA -0.205 61.898 62.100 0.005 0.000 1.060 113 T CB 1.223 70.095 68.868 0.006 0.000 0.967 113 T HN 0.961 nan 8.240 nan 0.000 0.476 114 V N -0.388 119.524 119.914 -0.004 0.000 3.181 114 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 114 V C 0.312 176.396 176.094 -0.017 0.000 1.173 114 V CA -1.756 60.538 62.300 -0.011 0.000 1.052 114 V CB 0.879 32.693 31.823 -0.014 0.000 1.123 114 V HN 1.030 nan 8.190 nan 0.000 0.454 115 A N 0.484 123.289 122.820 -0.026 0.000 2.507 115 A HA 0.474 4.794 4.320 -0.000 0.000 0.235 115 A C 0.258 177.819 177.584 -0.038 0.000 1.070 115 A CA -0.246 51.772 52.037 -0.032 0.000 0.768 115 A CB -0.566 18.409 19.000 -0.041 0.000 1.011 115 A HN 0.818 nan 8.150 nan 0.000 0.502 116 I N 2.056 122.605 120.570 -0.035 0.000 2.741 116 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 116 I C 1.355 177.436 176.117 -0.062 0.000 1.192 116 I CA 1.774 63.051 61.300 -0.038 0.000 1.426 116 I CB -0.671 37.310 38.000 -0.030 0.000 1.367 116 I HN 1.186 nan 8.210 nan 0.000 0.563 117 G N 5.821 114.580 108.800 -0.069 0.000 2.527 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.227 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.227 117 G C 0.622 175.423 174.900 -0.166 0.000 1.291 117 G CA 0.205 45.242 45.100 -0.106 0.000 0.904 117 G HN 0.836 nan 8.290 nan 0.000 0.577 118 K N 0.049 120.286 120.400 -0.272 0.000 2.097 118 K HA 0.225 4.545 4.320 -0.000 0.000 0.206 118 K C 2.651 179.012 176.600 -0.399 0.000 1.049 118 K CA 2.368 58.345 56.287 -0.518 0.000 0.933 118 K CB -0.407 31.542 32.500 -0.918 0.000 0.717 118 K HN 1.330 nan 8.250 nan 0.000 0.442 119 A N 1.796 124.462 122.820 -0.256 0.000 1.883 119 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 119 A C 2.574 180.094 177.584 -0.107 0.000 1.186 119 A CA 1.906 53.849 52.037 -0.156 0.000 0.624 119 A CB -1.518 17.415 19.000 -0.111 0.000 0.822 119 A HN 0.576 nan 8.150 nan 0.000 0.444 120 G N -1.023 107.719 108.800 -0.096 0.000 2.440 120 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 120 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 120 G C 1.951 176.819 174.900 -0.053 0.000 1.154 120 G CA 1.586 46.649 45.100 -0.062 0.000 0.767 120 G HN 0.577 nan 8.290 nan 0.000 0.552 121 S N -0.175 115.482 115.700 -0.072 0.000 2.356 121 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 121 S C 2.544 177.141 174.600 -0.005 0.000 1.032 121 S CA 2.187 60.367 58.200 -0.034 0.000 1.005 121 S CB -0.672 62.512 63.200 -0.027 0.000 0.867 121 S HN 0.381 nan 8.310 nan 0.000 0.449 122 T N 2.330 116.883 114.554 -0.002 0.000 2.665 122 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 122 T C 1.639 176.335 174.700 -0.006 0.000 1.035 122 T CA 1.858 63.973 62.100 0.025 0.000 1.151 122 T CB -0.712 68.172 68.868 0.027 0.000 0.862 122 T HN 0.581 nan 8.240 nan 0.000 0.438 123 N N 0.561 119.248 118.700 -0.021 0.000 2.309 123 N HA 0.008 4.748 4.740 -0.000 0.000 0.182 123 N C 2.179 177.680 175.510 -0.015 0.000 1.018 123 N CA 0.630 53.669 53.050 -0.019 0.000 0.876 123 N CB -0.138 38.335 38.487 -0.024 0.000 0.972 123 N HN 0.361 nan 8.380 nan 0.000 0.434 124 A N 1.031 123.842 122.820 -0.016 0.000 1.877 124 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 124 A C 2.330 179.904 177.584 -0.016 0.000 1.186 124 A CA 1.875 53.905 52.037 -0.012 0.000 0.620 124 A CB -1.240 17.753 19.000 -0.011 0.000 0.822 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 G N -0.192 108.591 108.800 -0.028 0.000 2.421 125 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 125 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 125 G C 1.559 176.444 174.900 -0.025 0.000 1.171 125 G CA 1.069 46.143 45.100 -0.043 0.000 0.775 125 G HN 0.434 nan 8.290 nan 0.000 0.543 126 L N -0.364 120.848 121.223 -0.018 0.000 2.083 126 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 126 L C 2.670 179.537 176.870 -0.005 0.000 1.083 126 L CA 0.424 55.255 54.840 -0.013 0.000 0.752 126 L CB -0.344 41.706 42.059 -0.016 0.000 0.899 126 L HN 0.229 nan 8.230 nan 0.000 0.433 127 L N 0.014 121.236 121.223 -0.001 0.000 2.109 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 127 L C 2.598 179.479 176.870 0.020 0.000 1.086 127 L CA 1.812 56.657 54.840 0.009 0.000 0.760 127 L CB -0.649 41.415 42.059 0.008 0.000 0.910 127 L HN 0.113 nan 8.230 nan 0.000 0.437 128 A N -0.327 122.502 122.820 0.015 0.000 1.902 128 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 128 A C 2.457 180.060 177.584 0.032 0.000 1.181 128 A CA 1.753 53.804 52.037 0.024 0.000 0.623 128 A CB -1.134 17.874 19.000 0.014 0.000 0.818 128 A HN 0.554 nan 8.150 nan 0.000 0.443 129 A N -0.635 122.198 122.820 0.021 0.000 1.902 129 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 129 A C 2.107 179.718 177.584 0.046 0.000 1.181 129 A CA 1.667 53.721 52.037 0.028 0.000 0.623 129 A CB -0.585 18.421 19.000 0.011 0.000 0.818 129 A HN 0.658 nan 8.150 nan 0.000 0.443 130 Q N -0.579 119.244 119.800 0.038 0.000 2.124 130 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 130 Q C 1.979 178.029 176.000 0.084 0.000 0.977 130 Q CA 1.424 57.261 55.803 0.057 0.000 0.850 130 Q CB -0.316 28.445 28.738 0.037 0.000 0.901 130 Q HN 0.747 nan 8.270 nan 0.000 0.429 131 I N 0.412 121.030 120.570 0.080 0.000 2.202 131 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 131 I C 2.110 178.324 176.117 0.162 0.000 1.091 131 I CA 1.080 62.446 61.300 0.109 0.000 1.368 131 I CB -0.198 37.857 38.000 0.091 0.000 1.058 131 I HN 0.198 nan 8.210 nan 0.000 0.410 132 L N 0.320 121.624 121.223 0.134 0.000 2.046 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 132 L C 2.607 179.621 176.870 0.239 0.000 1.077 132 L CA 1.605 56.540 54.840 0.158 0.000 0.747 132 L CB -1.178 40.910 42.059 0.049 0.000 0.896 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 G N -0.435 108.470 108.800 0.175 0.000 2.498 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 133 G C 1.715 176.691 174.900 0.127 0.000 1.119 133 G CA 0.891 46.107 45.100 0.193 0.000 0.766 133 G HN 0.523 nan 8.290 nan 0.000 0.552 134 S N -0.331 115.403 115.700 0.057 0.000 2.447 134 S HA 0.065 4.535 4.470 -0.000 0.000 0.233 134 S C 1.372 175.618 174.600 -0.590 0.000 1.006 134 S CA 0.618 58.673 58.200 -0.242 0.000 0.957 134 S CB -0.325 62.736 63.200 -0.233 0.000 0.773 134 S HN 0.270 nan 8.310 nan 0.000 0.507 135 F N 0.221 120.217 119.950 0.076 0.000 2.825 135 F HA 0.408 4.934 4.527 -0.000 0.000 0.322 135 F C -0.146 175.528 175.800 -0.212 0.000 1.127 135 F CA -0.822 57.162 58.000 -0.028 0.000 1.164 135 F CB 0.542 39.539 39.000 -0.005 0.000 1.101 135 F HN 0.176 nan 8.300 nan 0.000 0.529 136 H N -0.541 118.605 119.070 0.127 0.000 3.036 136 H HA 0.239 4.795 4.556 -0.000 0.000 0.295 136 H C 0.229 175.602 175.328 0.076 0.000 1.124 136 H CA -0.846 55.260 56.048 0.098 0.000 1.507 136 H CB 0.683 30.506 29.762 0.101 0.000 1.591 136 H HN -0.135 nan 8.280 nan 0.000 0.510 137 D N 1.477 121.930 120.400 0.088 0.000 2.158 137 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 137 D C 1.257 177.631 176.300 0.122 0.000 0.995 137 D CA 1.373 55.420 54.000 0.078 0.000 0.846 137 D CB 0.253 41.071 40.800 0.029 0.000 0.941 137 D HN 0.591 nan 8.370 nan 0.000 0.456 138 D N -0.403 120.069 120.400 0.121 0.000 2.144 138 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 138 D C 2.153 178.513 176.300 0.101 0.000 0.984 138 D CA 0.438 54.499 54.000 0.101 0.000 0.834 138 D CB -0.118 40.739 40.800 0.095 0.000 0.955 138 D HN 0.294 nan 8.370 nan 0.000 0.465 139 I N -0.522 120.125 120.570 0.129 0.000 2.333 139 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 139 I C 2.251 178.421 176.117 0.089 0.000 1.106 139 I CA 0.728 62.087 61.300 0.098 0.000 1.411 139 I CB -0.174 37.888 38.000 0.103 0.000 1.082 139 I HN 0.043 nan 8.210 nan 0.000 0.420 140 H N 1.370 120.465 119.070 0.041 0.000 2.319 140 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 140 H C 1.804 177.139 175.328 0.011 0.000 1.092 140 H CA 2.206 58.264 56.048 0.017 0.000 1.302 140 H CB 0.024 29.786 29.762 0.001 0.000 1.373 140 H HN 0.197 nan 8.280 nan 0.000 0.497 141 D N 0.121 120.599 120.400 0.129 0.000 2.123 141 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 141 D C 2.209 178.506 176.300 -0.005 0.000 0.992 141 D CA 1.439 55.478 54.000 0.065 0.000 0.833 141 D CB -0.701 40.145 40.800 0.077 0.000 0.954 141 D HN 0.572 nan 8.370 nan 0.000 0.455 142 A N 0.273 123.095 122.820 0.003 0.000 1.969 142 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 142 A C 2.359 179.918 177.584 -0.042 0.000 1.169 142 A CA 0.763 52.795 52.037 -0.009 0.000 0.635 142 A CB -0.595 18.411 19.000 0.009 0.000 0.810 142 A HN 0.206 nan 8.150 nan 0.000 0.445 143 L N -0.875 120.296 121.223 -0.087 0.000 2.072 143 L HA -0.115 4.224 4.340 -0.000 0.000 0.205 143 L C 2.636 179.422 176.870 -0.139 0.000 1.079 143 L CA 1.016 55.783 54.840 -0.122 0.000 0.752 143 L CB -0.451 41.502 42.059 -0.177 0.000 0.906 143 L HN 0.312 nan 8.230 nan 0.000 0.436 144 E N 0.414 120.502 120.200 -0.186 0.000 2.051 144 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 144 E C 2.206 178.769 176.600 -0.061 0.000 0.991 144 E CA 1.495 57.818 56.400 -0.128 0.000 0.799 144 E CB -0.388 29.249 29.700 -0.106 0.000 0.748 144 E HN 0.448 nan 8.360 nan 0.000 0.449 145 L N 0.681 121.878 121.223 -0.042 0.000 2.042 145 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 145 L C 2.578 179.435 176.870 -0.023 0.000 1.076 145 L CA 1.898 56.724 54.840 -0.022 0.000 0.749 145 L CB -0.339 41.714 42.059 -0.011 0.000 0.893 145 L HN -0.073 nan 8.230 nan 0.000 0.432 146 R N -0.138 120.344 120.500 -0.029 0.000 2.075 146 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 146 R C 2.655 178.940 176.300 -0.025 0.000 1.126 146 R CA 1.696 57.781 56.100 -0.024 0.000 0.963 146 R CB -0.288 29.996 30.300 -0.026 0.000 0.858 146 R HN 0.469 nan 8.270 nan 0.000 0.435 147 R N 0.599 121.078 120.500 -0.035 0.000 2.075 147 R HA -0.160 4.179 4.340 -0.000 0.000 0.232 147 R C 2.136 178.422 176.300 -0.023 0.000 1.126 147 R CA 1.919 58.000 56.100 -0.031 0.000 0.963 147 R CB -0.207 30.067 30.300 -0.043 0.000 0.858 147 R HN 0.319 nan 8.270 nan 0.000 0.435 148 E N -0.260 119.926 120.200 -0.022 0.000 2.085 148 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 148 E C 1.688 178.282 176.600 -0.011 0.000 0.994 148 E CA 1.357 57.748 56.400 -0.014 0.000 0.801 148 E CB -0.093 29.599 29.700 -0.012 0.000 0.743 148 E HN 0.505 nan 8.360 nan 0.000 0.453 149 A N 0.614 123.427 122.820 -0.011 0.000 1.929 149 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 149 A C 2.101 179.681 177.584 -0.007 0.000 1.176 149 A CA 1.003 53.035 52.037 -0.008 0.000 0.628 149 A CB -0.425 18.570 19.000 -0.007 0.000 0.816 149 A HN 0.292 nan 8.150 nan 0.000 0.444 150 I N -0.627 119.938 120.570 -0.009 0.000 2.252 150 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 150 I C 2.606 178.718 176.117 -0.008 0.000 1.102 150 I CA 1.367 62.662 61.300 -0.008 0.000 1.385 150 I CB -0.236 37.758 38.000 -0.010 0.000 1.064 150 I HN 0.377 nan 8.210 nan 0.000 0.414 151 E N 2.138 122.333 120.200 -0.009 0.000 2.049 151 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 151 E C 2.067 178.663 176.600 -0.006 0.000 1.007 151 E CA 2.247 58.642 56.400 -0.008 0.000 0.809 151 E CB -0.015 29.680 29.700 -0.009 0.000 0.749 151 E HN 0.526 nan 8.360 nan 0.000 0.450 152 K N 1.093 121.490 120.400 -0.005 0.000 2.097 152 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 152 K C 1.953 178.551 176.600 -0.004 0.000 1.049 152 K CA 1.916 58.200 56.287 -0.004 0.000 0.933 152 K CB -0.522 31.976 32.500 -0.003 0.000 0.717 152 K HN 0.095 nan 8.250 nan 0.000 0.442 153 D N 0.585 120.982 120.400 -0.004 0.000 2.149 153 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 153 D C 1.701 177.999 176.300 -0.003 0.000 0.972 153 D CA 0.940 54.938 54.000 -0.003 0.000 0.835 153 D CB 0.328 41.126 40.800 -0.003 0.000 0.966 153 D HN 0.134 nan 8.370 nan 0.000 0.476 154 V N 1.077 120.988 119.914 -0.004 0.000 2.323 154 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 154 V C 2.761 178.852 176.094 -0.004 0.000 1.041 154 V CA 1.496 63.793 62.300 -0.005 0.000 1.025 154 V CB -0.555 31.264 31.823 -0.006 0.000 0.656 154 V HN 0.138 nan 8.190 nan 0.000 0.451 155 R N 0.146 120.644 120.500 -0.004 0.000 2.073 155 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 155 R C 1.147 177.446 176.300 -0.003 0.000 1.134 155 R CA 1.270 57.368 56.100 -0.004 0.000 0.952 155 R CB 0.080 30.378 30.300 -0.004 0.000 0.850 155 R HN 0.633 nan 8.270 nan 0.000 0.433 156 E N 0.000 120.198 120.200 -0.003 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 156 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440