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 1w7s_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.026 0.000 0.988 3 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 3 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 4 G N 1.330 110.122 108.800 -0.014 0.000 2.450 4 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 4 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 4 G C 1.097 176.085 174.900 0.147 0.000 1.130 4 G CA 1.403 46.532 45.100 0.048 0.000 0.760 4 G HN 0.346 nan 8.290 nan 0.000 0.557 5 E N 0.762 121.007 120.200 0.075 0.000 2.086 5 E HA -0.267 4.082 4.350 -0.000 0.000 0.200 5 E C 2.476 179.167 176.600 0.151 0.000 1.012 5 E CA 1.651 58.111 56.400 0.100 0.000 0.812 5 E CB -0.162 29.544 29.700 0.011 0.000 0.743 5 E HN 0.833 nan 8.360 nan 0.000 0.453 6 E N 0.751 120.983 120.200 0.055 0.000 2.209 6 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 6 E C 1.953 178.538 176.600 -0.025 0.000 0.993 6 E CA 1.049 57.456 56.400 0.010 0.000 0.819 6 E CB -0.438 29.242 29.700 -0.033 0.000 0.745 6 E HN 0.300 nan 8.360 nan 0.000 0.477 7 L N -0.509 120.670 121.223 -0.073 0.000 2.456 7 L HA 0.004 4.343 4.340 -0.000 0.000 0.224 7 L C 1.052 177.682 176.870 -0.401 0.000 1.148 7 L CA 0.604 55.238 54.840 -0.343 0.000 0.825 7 L CB -0.145 41.516 42.059 -0.664 0.000 0.937 7 L HN 0.129 nan 8.230 nan 0.000 0.450 8 F N -1.460 118.507 119.950 0.027 0.000 2.654 8 F HA 0.054 4.581 4.527 -0.000 0.000 0.303 8 F C 2.240 178.084 175.800 0.073 0.000 1.099 8 F CA 0.141 58.188 58.000 0.078 0.000 1.270 8 F CB -0.195 38.817 39.000 0.019 0.000 1.024 8 F HN -0.008 nan 8.300 nan 0.000 0.548 9 T N -2.488 112.156 114.554 0.150 0.000 2.962 9 T HA 0.140 4.490 4.350 -0.000 0.000 0.270 9 T C 1.262 176.022 174.700 0.100 0.000 1.088 9 T CA 0.972 63.132 62.100 0.100 0.000 1.127 9 T CB -0.299 68.600 68.868 0.052 0.000 0.883 9 T HN 0.216 nan 8.240 nan 0.000 0.493 10 G N 0.339 109.205 108.800 0.110 0.000 3.209 10 G HA2 0.565 4.525 3.960 -0.000 0.000 0.236 10 G HA3 0.565 4.525 3.960 -0.000 0.000 0.236 10 G C -1.066 173.932 174.900 0.163 0.000 1.329 10 G CA -0.769 44.403 45.100 0.119 0.000 1.015 10 G HN 0.217 nan 8.290 nan 0.000 0.571 11 V N 0.178 120.170 119.914 0.131 0.000 2.555 11 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 11 V C -0.105 176.059 176.094 0.117 0.000 1.044 11 V CA -0.198 62.175 62.300 0.121 0.000 1.026 11 V CB 1.032 32.896 31.823 0.068 0.000 0.981 11 V HN 0.370 nan 8.190 nan 0.000 0.480 12 V N 7.527 127.535 119.914 0.157 0.000 2.444 12 V HA 0.392 4.511 4.120 -0.000 0.000 0.294 12 V C -2.323 173.815 176.094 0.073 0.000 1.022 12 V CA -1.971 60.435 62.300 0.176 0.000 0.850 12 V CB 1.965 34.004 31.823 0.359 0.000 0.992 12 V HN 0.733 nan 8.190 nan 0.000 0.426 13 P HA 0.381 nan 4.420 nan 0.000 0.271 13 P C -0.767 176.512 177.300 -0.034 0.000 1.218 13 P CA 0.077 63.163 63.100 -0.024 0.000 0.780 13 P CB 0.821 32.513 31.700 -0.014 0.000 0.901 14 I N 2.053 122.574 120.570 -0.083 0.000 2.569 14 I HA 0.383 4.552 4.170 -0.000 0.000 0.296 14 I C -0.656 175.415 176.117 -0.076 0.000 1.028 14 I CA -1.014 60.243 61.300 -0.073 0.000 1.082 14 I CB 1.887 39.817 38.000 -0.116 0.000 1.264 14 I HN 0.052 nan 8.210 nan 0.000 0.429 15 L N 6.212 127.407 121.223 -0.045 0.000 2.385 15 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 15 L C -0.632 176.245 176.870 0.013 0.000 0.990 15 L CA -0.698 54.121 54.840 -0.034 0.000 0.821 15 L CB 2.049 44.093 42.059 -0.024 0.000 1.279 15 L HN 0.213 nan 8.230 nan 0.000 0.412 16 V N 3.521 123.456 119.914 0.035 0.000 2.540 16 V HA 0.651 4.771 4.120 -0.000 0.000 0.302 16 V C -0.574 175.589 176.094 0.116 0.000 1.035 16 V CA -0.745 61.631 62.300 0.127 0.000 0.873 16 V CB 1.995 33.986 31.823 0.279 0.000 0.992 16 V HN 0.633 nan 8.190 nan 0.000 0.428 17 E N 4.536 124.811 120.200 0.125 0.000 2.246 17 E HA 0.511 4.860 4.350 -0.000 0.000 0.266 17 E C -1.623 175.057 176.600 0.133 0.000 0.880 17 E CA -0.662 55.804 56.400 0.110 0.000 0.762 17 E CB 3.000 32.739 29.700 0.065 0.000 1.180 17 E HN 0.409 nan 8.360 nan 0.000 0.416 18 L N 2.754 124.066 121.223 0.148 0.000 2.385 18 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 18 L C -1.275 175.591 176.870 -0.006 0.000 0.990 18 L CA -0.403 54.510 54.840 0.122 0.000 0.821 18 L CB 1.736 43.971 42.059 0.294 0.000 1.279 18 L HN 0.352 nan 8.230 nan 0.000 0.412 19 D N 3.750 124.094 120.400 -0.093 0.000 2.303 19 D HA 0.677 5.317 4.640 -0.000 0.000 0.236 19 D C 0.000 176.070 176.300 -0.384 0.000 1.068 19 D CA 0.080 53.952 54.000 -0.213 0.000 0.830 19 D CB 2.303 43.025 40.800 -0.130 0.000 1.109 19 D HN 0.810 nan 8.370 nan 0.000 0.496 20 G N 0.739 109.071 108.800 -0.780 0.000 2.481 20 G HA2 0.485 4.445 3.960 -0.000 0.000 0.315 20 G HA3 0.485 4.445 3.960 -0.000 0.000 0.315 20 G C -1.321 173.138 174.900 -0.735 0.000 1.231 20 G CA -0.467 44.002 45.100 -1.051 0.000 0.968 20 G HN 0.290 nan 8.290 nan 0.000 0.482 21 D N 0.427 120.638 120.400 -0.315 0.000 2.616 21 D HA 0.363 5.003 4.640 -0.000 0.000 0.238 21 D C -1.295 175.046 176.300 0.069 0.000 1.354 21 D CA -0.263 53.703 54.000 -0.057 0.000 0.970 21 D CB 1.855 42.618 40.800 -0.061 0.000 1.369 21 D HN 0.178 nan 8.370 nan 0.000 0.585 22 V N 5.282 125.308 119.914 0.187 0.000 2.376 22 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 22 V C 0.906 177.054 176.094 0.090 0.000 1.015 22 V CA -0.798 61.595 62.300 0.155 0.000 0.834 22 V CB 1.109 32.977 31.823 0.076 0.000 1.001 22 V HN 0.789 nan 8.190 nan 0.000 0.428 23 N N 4.037 122.789 118.700 0.088 0.000 2.721 23 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 23 N C 1.183 176.546 175.510 -0.245 0.000 1.072 23 N CA 0.699 53.729 53.050 -0.032 0.000 0.710 23 N CB -0.544 37.937 38.487 -0.010 0.000 0.993 23 N HN 1.358 nan 8.380 nan 0.000 0.547 24 G N -0.841 107.878 108.800 -0.135 0.000 2.199 24 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 24 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 24 G C -0.160 174.680 174.900 -0.100 0.000 0.982 24 G CA 0.525 45.544 45.100 -0.136 0.000 0.632 24 G HN 0.743 nan 8.290 nan 0.000 0.529 25 H N 1.578 120.690 119.070 0.070 0.000 2.864 25 H HA 0.454 5.010 4.556 -0.000 0.000 0.281 25 H C 0.478 175.911 175.328 0.175 0.000 1.093 25 H CA -0.162 55.940 56.048 0.090 0.000 1.453 25 H CB 0.623 30.415 29.762 0.051 0.000 1.462 25 H HN 0.165 nan 8.280 nan 0.000 0.480 26 K N 4.354 124.899 120.400 0.241 0.000 2.172 26 K HA 0.319 4.638 4.320 -0.000 0.000 0.276 26 K C -0.834 175.921 176.600 0.259 0.000 1.013 26 K CA -0.497 55.881 56.287 0.152 0.000 0.913 26 K CB 1.156 33.687 32.500 0.052 0.000 1.055 26 K HN 0.432 nan 8.250 nan 0.000 0.461 27 F N -2.157 117.788 119.950 -0.010 0.000 2.686 27 F HA 0.569 5.096 4.527 -0.001 0.000 0.311 27 F C -1.055 174.746 175.800 0.001 0.000 1.128 27 F CA -1.001 56.991 58.000 -0.014 0.000 0.946 27 F CB 1.371 40.340 39.000 -0.051 0.000 1.336 27 F HN 0.231 nan 8.300 nan 0.000 0.457 28 S N 0.807 116.583 115.700 0.127 0.000 2.548 28 S HA 0.855 5.324 4.470 -0.000 0.000 0.286 28 S C -1.417 173.314 174.600 0.218 0.000 1.098 28 S CA -0.783 57.457 58.200 0.067 0.000 0.930 28 S CB 2.130 65.354 63.200 0.040 0.000 1.070 28 S HN 0.650 nan 8.310 nan 0.000 0.480 29 V N 1.786 121.836 119.914 0.226 0.000 2.709 29 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 29 V C -0.481 175.726 176.094 0.188 0.000 1.062 29 V CA -0.595 61.872 62.300 0.279 0.000 0.901 29 V CB 2.183 34.249 31.823 0.405 0.000 1.003 29 V HN 0.866 nan 8.190 nan 0.000 0.425 30 S N 1.977 117.771 115.700 0.157 0.000 2.472 30 S HA 0.869 5.339 4.470 -0.000 0.000 0.303 30 S C 0.156 174.791 174.600 0.058 0.000 1.099 30 S CA -0.424 57.831 58.200 0.091 0.000 1.077 30 S CB 1.843 65.075 63.200 0.053 0.000 1.031 30 S HN 1.145 nan 8.310 nan 0.000 0.487 31 G N 1.401 110.197 108.800 -0.006 0.000 2.574 31 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 31 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 31 G C -1.578 173.162 174.900 -0.266 0.000 1.298 31 G CA -0.847 44.093 45.100 -0.267 0.000 0.952 31 G HN 0.626 nan 8.290 nan 0.000 0.477 32 E N -0.829 119.139 120.200 -0.386 0.000 2.412 32 E HA 0.819 5.169 4.350 -0.000 0.000 0.279 32 E C 0.040 176.456 176.600 -0.306 0.000 0.984 32 E CA -0.311 55.931 56.400 -0.263 0.000 0.788 32 E CB 1.531 31.127 29.700 -0.173 0.000 1.277 32 E HN 1.508 nan 8.360 nan 0.000 0.455 33 G N 0.355 109.017 108.800 -0.230 0.000 2.512 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.181 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.181 33 G C -1.577 173.207 174.900 -0.194 0.000 1.173 33 G CA -0.089 44.879 45.100 -0.220 0.000 0.988 33 G HN 0.987 nan 8.290 nan 0.000 0.485 34 E N -1.259 118.804 120.200 -0.227 0.000 2.423 34 E HA 0.614 4.964 4.350 -0.000 0.000 0.280 34 E C -0.557 175.810 176.600 -0.387 0.000 1.030 34 E CA -0.780 55.473 56.400 -0.243 0.000 0.812 34 E CB 1.722 31.335 29.700 -0.145 0.000 1.313 34 E HN 1.351 nan 8.360 nan 0.000 0.456 35 G N 0.245 108.727 108.800 -0.530 0.000 2.571 35 G HA2 0.490 4.450 3.960 -0.000 0.000 0.304 35 G HA3 0.490 4.450 3.960 -0.000 0.000 0.304 35 G C -1.569 173.270 174.900 -0.102 0.000 1.314 35 G CA -0.459 44.193 45.100 -0.746 0.000 0.975 35 G HN 0.410 nan 8.290 nan 0.000 0.485 36 D N 1.073 121.536 120.400 0.105 0.000 2.363 36 D HA 0.435 5.075 4.640 -0.000 0.000 0.258 36 D C 1.139 177.646 176.300 0.345 0.000 1.259 36 D CA -0.134 54.038 54.000 0.286 0.000 0.921 36 D CB 1.269 42.242 40.800 0.288 0.000 1.201 36 D HN 0.383 nan 8.370 nan 0.000 0.524 37 A N 1.767 124.853 122.820 0.442 0.000 2.125 37 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 37 A C 1.995 179.654 177.584 0.125 0.000 1.156 37 A CA 1.331 53.558 52.037 0.317 0.000 0.671 37 A CB -0.225 18.940 19.000 0.276 0.000 0.794 37 A HN 0.484 nan 8.150 nan 0.000 0.459 38 T N -1.033 113.528 114.554 0.012 0.000 2.759 38 T HA -0.174 4.175 4.350 -0.000 0.000 0.269 38 T C 1.118 175.515 174.700 -0.505 0.000 1.042 38 T CA 1.916 63.835 62.100 -0.301 0.000 1.140 38 T CB -0.413 68.160 68.868 -0.492 0.000 0.864 38 T HN 0.728 nan 8.240 nan 0.000 0.455 39 Y N -0.262 120.129 120.300 0.151 0.000 2.467 39 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 39 Y C 1.735 177.771 175.900 0.227 0.000 1.155 39 Y CA -0.405 57.802 58.100 0.178 0.000 1.249 39 Y CB 0.117 38.694 38.460 0.195 0.000 1.146 39 Y HN 0.220 nan 8.280 nan 0.000 0.524 40 G N 1.586 110.546 108.800 0.265 0.000 2.249 40 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 40 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 40 G C 0.029 175.047 174.900 0.197 0.000 1.036 40 G CA 0.439 45.680 45.100 0.235 0.000 0.824 40 G HN 0.380 nan 8.290 nan 0.000 0.504 41 K N -0.266 120.209 120.400 0.125 0.000 2.292 41 K HA 0.763 5.083 4.320 -0.000 0.000 0.257 41 K C -0.227 176.263 176.600 -0.184 0.000 0.940 41 K CA -1.003 55.184 56.287 -0.166 0.000 0.811 41 K CB 0.872 33.255 32.500 -0.195 0.000 1.120 41 K HN 0.146 nan 8.250 nan 0.000 0.428 42 L N 3.030 124.091 121.223 -0.270 0.000 2.365 42 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 42 L C -0.600 176.118 176.870 -0.254 0.000 1.000 42 L CA -0.844 53.836 54.840 -0.268 0.000 0.819 42 L CB 2.335 44.281 42.059 -0.189 0.000 1.284 42 L HN 0.784 nan 8.230 nan 0.000 0.418 43 T N 1.291 115.699 114.554 -0.243 0.000 2.841 43 T HA 0.799 5.148 4.350 -0.000 0.000 0.285 43 T C -0.748 173.811 174.700 -0.234 0.000 0.991 43 T CA -0.657 61.318 62.100 -0.209 0.000 0.966 43 T CB 1.288 70.045 68.868 -0.185 0.000 0.962 43 T HN 0.353 nan 8.240 nan 0.000 0.438 44 L N 1.995 123.066 121.223 -0.252 0.000 2.445 44 L HA 0.646 4.986 4.340 -0.000 0.000 0.262 44 L C -0.600 175.951 176.870 -0.532 0.000 0.974 44 L CA -0.969 53.606 54.840 -0.441 0.000 0.822 44 L CB 2.842 44.614 42.059 -0.479 0.000 1.339 44 L HN 0.651 nan 8.230 nan 0.000 0.409 45 K N 2.199 122.201 120.400 -0.664 0.000 2.345 45 K HA 0.675 4.994 4.320 -0.000 0.000 0.255 45 K C -1.781 174.361 176.600 -0.762 0.000 0.934 45 K CA -0.442 55.529 56.287 -0.527 0.000 0.801 45 K CB 1.388 33.719 32.500 -0.281 0.000 1.137 45 K HN 0.290 nan 8.250 nan 0.000 0.424 46 F N 4.333 124.157 119.950 -0.210 0.000 2.495 46 F HA 0.505 5.032 4.527 -0.000 0.000 0.327 46 F C -0.070 175.660 175.800 -0.116 0.000 1.103 46 F CA -1.024 56.835 58.000 -0.234 0.000 0.949 46 F CB 1.353 40.122 39.000 -0.385 0.000 1.142 46 F HN 0.166 nan 8.300 nan 0.000 0.457 47 I N 2.200 122.904 120.570 0.225 0.000 2.466 47 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 47 I C -0.557 175.807 176.117 0.411 0.000 1.026 47 I CA -0.869 60.598 61.300 0.278 0.000 1.078 47 I CB 1.488 39.565 38.000 0.128 0.000 1.249 47 I HN 0.608 nan 8.210 nan 0.000 0.429 48 C N 6.385 126.004 119.300 0.531 0.000 2.520 48 C HA 0.203 4.662 4.460 -0.000 0.000 0.369 48 C C 1.881 177.008 174.990 0.229 0.000 1.244 48 C CA 0.018 59.254 59.018 0.363 0.000 1.677 48 C CB -1.060 26.848 27.740 0.280 0.000 2.324 48 C HN 0.955 nan 8.230 nan 0.000 0.557 49 T N 0.734 115.397 114.554 0.183 0.000 3.148 49 T HA -0.050 4.300 4.350 -0.000 0.000 0.253 49 T C 1.166 175.927 174.700 0.100 0.000 1.134 49 T CA 1.152 63.325 62.100 0.121 0.000 1.051 49 T CB -0.361 68.564 68.868 0.095 0.000 0.959 49 T HN 0.833 nan 8.240 nan 0.000 0.525 50 T N -2.401 112.223 114.554 0.117 0.000 3.054 50 T HA 0.626 4.976 4.350 -0.000 0.000 0.255 50 T C 1.258 176.004 174.700 0.078 0.000 1.035 50 T CA 0.099 62.256 62.100 0.095 0.000 0.941 50 T CB 0.286 69.225 68.868 0.119 0.000 1.026 50 T HN 0.820 nan 8.240 nan 0.000 0.533 51 G N 1.684 110.533 108.800 0.081 0.000 2.348 51 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.199 51 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.199 51 G C -1.495 173.435 174.900 0.049 0.000 1.235 51 G CA -0.992 44.141 45.100 0.056 0.000 1.264 51 G HN 0.331 nan 8.290 nan 0.000 0.543 52 K N 0.519 120.919 120.400 0.000 0.000 2.298 52 K HA 0.461 4.781 4.320 -0.000 0.000 0.280 52 K C 0.035 176.562 176.600 -0.121 0.000 1.032 52 K CA -0.549 55.712 56.287 -0.044 0.000 0.958 52 K CB 1.577 34.024 32.500 -0.088 0.000 0.978 52 K HN 0.518 nan 8.250 nan 0.000 0.472 53 L N 6.267 127.368 121.223 -0.204 0.000 2.410 53 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 53 L C -1.471 175.146 176.870 -0.422 0.000 1.144 53 L CA -0.907 53.647 54.840 -0.477 0.000 0.863 53 L CB 0.673 42.224 42.059 -0.847 0.000 1.140 53 L HN 0.460 nan 8.230 nan 0.000 0.463 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.405 176.655 177.300 -0.400 0.000 1.229 54 P CA 0.430 63.311 63.100 -0.365 0.000 0.788 54 P CB 0.056 31.521 31.700 -0.392 0.000 1.072 55 V N -5.154 114.419 119.914 -0.568 0.000 3.102 55 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 55 V C -3.189 172.621 176.094 -0.473 0.000 1.135 55 V CA -3.368 58.557 62.300 -0.626 0.000 1.022 55 V CB 1.454 32.944 31.823 -0.555 0.000 1.056 55 V HN -0.352 nan 8.190 nan 0.000 0.436 56 P HA 0.222 nan 4.420 nan 0.000 0.271 56 P C -0.085 177.187 177.300 -0.047 0.000 1.216 56 P CA 0.159 63.197 63.100 -0.103 0.000 0.771 56 P CB 0.408 32.059 31.700 -0.081 0.000 0.864 57 W N 4.352 125.725 121.300 0.122 0.000 2.304 57 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 57 W C -0.648 175.962 176.519 0.152 0.000 1.233 57 W CA 1.572 59.022 57.345 0.176 0.000 1.261 57 W CB -2.495 27.157 29.460 0.320 0.000 1.150 57 W HN 0.546 nan 8.180 nan 0.000 0.494 58 P HA -0.202 nan 4.420 nan 0.000 0.218 58 P C 1.612 179.144 177.300 0.386 0.000 1.148 58 P CA 2.859 66.196 63.100 0.395 0.000 0.822 58 P CB -0.588 31.331 31.700 0.366 0.000 0.784 59 T N -3.440 111.191 114.554 0.128 0.000 3.007 59 T HA -0.062 4.287 4.350 -0.000 0.000 0.270 59 T C 1.447 176.359 174.700 0.353 0.000 1.107 59 T CA 0.941 63.181 62.100 0.234 0.000 1.118 59 T CB -0.996 67.936 68.868 0.108 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.225 121.513 121.223 0.108 0.000 2.640 60 L HA 0.273 4.613 4.340 -0.000 0.000 0.230 60 L C 2.400 179.051 176.870 -0.364 0.000 1.123 60 L CA -0.179 54.503 54.840 -0.263 0.000 0.900 60 L CB 0.001 41.635 42.059 -0.710 0.000 1.146 60 L HN 0.106 nan 8.230 nan 0.000 0.484 61 V N 0.631 120.557 119.914 0.019 0.000 2.282 61 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 61 V C 2.779 178.895 176.094 0.037 0.000 1.057 61 V CA 2.799 65.108 62.300 0.015 0.000 1.032 61 V CB -0.873 30.868 31.823 -0.137 0.000 0.645 61 V HN 0.685 nan 8.190 nan 0.000 0.447 62 T N -3.424 111.226 114.554 0.161 0.000 2.915 62 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 62 T C 1.728 176.543 174.700 0.192 0.000 1.071 62 T CA 1.820 64.056 62.100 0.226 0.000 1.132 62 T CB -0.550 68.579 68.868 0.436 0.000 0.878 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.503 116.101 114.554 0.074 0.000 2.770 63 T HA 0.188 4.537 4.350 -0.000 0.000 0.263 63 T C 0.536 175.278 174.700 0.070 0.000 1.039 63 T CA 0.478 62.587 62.100 0.016 0.000 1.142 63 T CB -0.413 68.365 68.868 -0.150 0.000 0.868 63 T HN 0.286 nan 8.240 nan 0.000 0.435 69 Q N 0.387 120.152 119.800 -0.058 0.000 2.500 69 Q HA -0.083 4.257 4.340 -0.000 0.000 0.213 69 Q C 2.114 177.769 176.000 -0.575 0.000 0.974 69 Q CA 1.712 57.228 55.803 -0.478 0.000 0.918 69 Q CB -0.066 28.031 28.738 -1.068 0.000 0.980 69 Q HN 1.127 nan 8.270 nan 0.000 0.505 70 C N -1.407 117.734 119.300 -0.265 0.000 2.430 70 C HA -0.048 4.411 4.460 -0.000 0.000 0.288 70 C C 1.590 176.157 174.990 -0.705 0.000 1.448 70 C CA -0.189 58.591 59.018 -0.397 0.000 1.784 70 C CB -1.380 26.131 27.740 -0.383 0.000 1.776 70 C HN 0.262 nan 8.230 nan 0.000 0.547 71 F N 1.973 121.848 119.950 -0.125 0.000 2.732 71 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 71 F C 1.545 177.341 175.800 -0.007 0.000 1.110 71 F CA -0.099 57.888 58.000 -0.021 0.000 1.355 71 F CB -0.527 38.513 39.000 0.065 0.000 1.081 71 F HN 0.024 nan 8.300 nan 0.000 0.565 72 S N 1.058 116.805 115.700 0.078 0.000 2.558 72 S HA 0.017 4.487 4.470 -0.000 0.000 0.288 72 S C 0.604 175.296 174.600 0.155 0.000 1.318 72 S CA -0.479 57.786 58.200 0.108 0.000 1.056 72 S CB 0.401 63.682 63.200 0.135 0.000 0.853 72 S HN 0.279 nan 8.310 nan 0.000 0.505 73 R N 2.233 122.793 120.500 0.099 0.000 2.248 73 R HA 0.129 4.469 4.340 -0.000 0.000 0.328 73 R C -1.515 174.784 176.300 -0.000 0.000 1.067 73 R CA -0.110 56.036 56.100 0.075 0.000 0.924 73 R CB 0.083 30.414 30.300 0.051 0.000 1.013 73 R HN 0.563 nan 8.270 nan 0.000 0.454 74 Y N 6.696 126.960 120.300 -0.061 0.000 2.404 74 Y HA 0.289 4.838 4.550 -0.000 0.000 0.344 74 Y C -1.744 174.076 175.900 -0.133 0.000 0.970 74 Y CA -2.400 55.636 58.100 -0.108 0.000 1.180 74 Y CB 1.199 39.600 38.460 -0.099 0.000 1.138 74 Y HN 0.601 nan 8.280 nan 0.000 0.510 75 P HA -0.035 nan 4.420 nan 0.000 0.269 75 P C 0.384 177.616 177.300 -0.114 0.000 1.217 75 P CA 0.094 63.130 63.100 -0.107 0.000 0.783 75 P CB 0.982 32.598 31.700 -0.140 0.000 0.898 76 D N 0.193 120.588 120.400 -0.008 0.000 2.158 76 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 76 D C 1.566 177.878 176.300 0.020 0.000 0.995 76 D CA 1.481 55.491 54.000 0.016 0.000 0.846 76 D CB -0.544 40.286 40.800 0.049 0.000 0.941 76 D HN 0.634 nan 8.370 nan 0.000 0.456 77 H N -0.853 118.218 119.070 0.001 0.000 2.559 77 H HA 0.109 4.664 4.556 -0.000 0.000 0.273 77 H C 1.164 176.499 175.328 0.011 0.000 1.000 77 H CA 0.397 56.442 56.048 -0.005 0.000 1.195 77 H CB -0.232 29.518 29.762 -0.020 0.000 1.368 77 H HN 0.186 nan 8.280 nan 0.000 0.592 78 M N 0.407 119.827 119.600 -0.299 0.000 2.496 78 M HA 0.163 4.643 4.480 -0.000 0.000 0.330 78 M C 1.300 177.652 176.300 0.087 0.000 1.133 78 M CA -0.112 55.128 55.300 -0.101 0.000 0.964 78 M CB 0.733 33.149 32.600 -0.307 0.000 1.401 78 M HN 0.012 nan 8.290 nan 0.000 0.520 79 K N 0.618 121.017 120.400 -0.001 0.000 2.211 79 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 79 K C 1.728 178.240 176.600 -0.145 0.000 1.050 79 K CA 1.005 57.260 56.287 -0.052 0.000 0.945 79 K CB 0.091 32.561 32.500 -0.050 0.000 0.732 79 K HN 0.203 nan 8.250 nan 0.000 0.451 80 R N -0.120 120.267 120.500 -0.187 0.000 2.341 80 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 80 R C 0.625 176.610 176.300 -0.524 0.000 1.082 80 R CA 1.032 56.916 56.100 -0.361 0.000 1.017 80 R CB -0.017 30.015 30.300 -0.448 0.000 0.860 80 R HN 0.320 nan 8.270 nan 0.000 0.473 81 H N -1.856 117.122 119.070 -0.154 0.000 2.542 81 H HA 0.136 4.692 4.556 -0.000 0.000 0.283 81 H C -0.526 174.653 175.328 -0.249 0.000 1.059 81 H CA -0.270 55.692 56.048 -0.144 0.000 1.162 81 H CB 0.428 30.067 29.762 -0.206 0.000 1.539 81 H HN -0.044 nan 8.280 nan 0.000 0.543 82 D N 0.522 120.645 120.400 -0.462 0.000 2.500 82 D HA -0.051 4.589 4.640 -0.000 0.000 0.219 82 D C 0.880 176.959 176.300 -0.369 0.000 1.137 82 D CA -0.447 53.052 54.000 -0.835 0.000 0.946 82 D CB -0.363 39.787 40.800 -1.084 0.000 1.022 82 D HN 0.200 nan 8.370 nan 0.000 0.518 83 F N 3.189 122.892 119.950 -0.413 0.000 2.126 83 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 83 F C 1.189 176.778 175.800 -0.351 0.000 1.096 83 F CA 1.552 59.306 58.000 -0.409 0.000 1.255 83 F CB -0.221 38.434 39.000 -0.576 0.000 0.997 83 F HN 0.224 nan 8.300 nan 0.000 0.479 84 F N 0.992 120.841 119.950 -0.169 0.000 2.075 84 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 84 F C 2.400 178.086 175.800 -0.191 0.000 1.113 84 F CA 1.868 59.755 58.000 -0.188 0.000 1.218 84 F CB -1.034 37.938 39.000 -0.045 0.000 0.984 84 F HN -0.138 nan 8.300 nan 0.000 0.472 85 K N 0.153 120.482 120.400 -0.118 0.000 2.155 85 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 85 K C 2.257 178.804 176.600 -0.088 0.000 1.052 85 K CA 1.361 57.543 56.287 -0.174 0.000 0.948 85 K CB -0.405 31.898 32.500 -0.327 0.000 0.728 85 K HN 0.313 nan 8.250 nan 0.000 0.448 86 S N 0.962 116.534 115.700 -0.214 0.000 2.419 86 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 86 S C 2.044 176.526 174.600 -0.197 0.000 1.016 86 S CA 1.000 59.077 58.200 -0.205 0.000 0.974 86 S CB -0.141 62.910 63.200 -0.249 0.000 0.786 86 S HN 0.269 nan 8.310 nan 0.000 0.492 87 A N 0.804 123.465 122.820 -0.266 0.000 2.238 87 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 87 A C 0.889 178.482 177.584 0.016 0.000 1.177 87 A CA 0.052 51.989 52.037 -0.166 0.000 0.804 87 A CB -0.292 18.570 19.000 -0.230 0.000 0.823 87 A HN 0.480 nan 8.150 nan 0.000 0.482 88 M N -0.022 119.626 119.600 0.080 0.000 2.342 88 M HA 0.265 4.745 4.480 -0.000 0.000 0.332 88 M C -1.751 174.585 176.300 0.059 0.000 1.166 88 M CA -2.602 52.804 55.300 0.176 0.000 1.086 88 M CB 0.520 33.363 32.600 0.406 0.000 1.541 88 M HN -0.054 nan 8.290 nan 0.000 0.462 89 P HA 0.032 nan 4.420 nan 0.000 0.240 89 P C 0.406 177.796 177.300 0.151 0.000 1.190 89 P CA 0.864 64.026 63.100 0.103 0.000 0.781 89 P CB 0.314 31.961 31.700 -0.088 0.000 0.931 90 E N 0.359 120.606 120.200 0.078 0.000 2.150 90 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 90 E C 1.343 177.981 176.600 0.064 0.000 0.985 90 E CA 1.177 57.615 56.400 0.063 0.000 0.814 90 E CB -0.666 29.059 29.700 0.042 0.000 0.752 90 E HN 0.324 nan 8.360 nan 0.000 0.466 91 G N -0.528 108.314 108.800 0.069 0.000 2.631 91 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.504 91 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.504 91 G C -1.155 173.795 174.900 0.083 0.000 1.306 91 G CA -0.556 44.547 45.100 0.004 0.000 0.897 91 G HN 0.255 nan 8.290 nan 0.000 0.520 92 Y N -2.889 117.486 120.300 0.126 0.000 2.581 92 Y HA 0.775 5.324 4.550 -0.000 0.000 0.345 92 Y C -0.045 175.960 175.900 0.175 0.000 1.036 92 Y CA -1.657 56.550 58.100 0.178 0.000 1.042 92 Y CB 1.164 39.801 38.460 0.296 0.000 1.289 92 Y HN 0.694 nan 8.280 nan 0.000 0.471 93 V N 2.778 122.925 119.914 0.389 0.000 2.498 93 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 93 V C -0.405 175.926 176.094 0.395 0.000 1.048 93 V CA -0.409 62.065 62.300 0.290 0.000 0.967 93 V CB 1.193 33.133 31.823 0.194 0.000 0.988 93 V HN 0.851 nan 8.190 nan 0.000 0.473 94 Q N 3.785 123.794 119.800 0.348 0.000 2.327 94 Q HA 0.486 4.825 4.340 -0.000 0.000 0.270 94 Q C -0.955 175.170 176.000 0.207 0.000 1.022 94 Q CA -0.498 55.500 55.803 0.324 0.000 0.773 94 Q CB 1.556 30.543 28.738 0.414 0.000 1.251 94 Q HN 0.813 nan 8.270 nan 0.000 0.457 95 E N 3.300 123.597 120.200 0.161 0.000 2.212 95 E HA 0.567 4.916 4.350 -0.000 0.000 0.268 95 E C -1.007 175.653 176.600 0.100 0.000 0.902 95 E CA -0.817 55.651 56.400 0.113 0.000 0.779 95 E CB 2.042 31.794 29.700 0.087 0.000 1.172 95 E HN 0.431 nan 8.360 nan 0.000 0.409 96 R N 1.056 121.597 120.500 0.068 0.000 2.771 96 R HA 0.499 4.838 4.340 -0.000 0.000 0.274 96 R C -1.045 175.231 176.300 -0.041 0.000 0.987 96 R CA -0.856 55.262 56.100 0.029 0.000 0.908 96 R CB 2.371 32.681 30.300 0.018 0.000 1.213 96 R HN 0.403 nan 8.270 nan 0.000 0.468 97 T N 2.585 117.082 114.554 -0.096 0.000 2.779 97 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 97 T C 0.035 174.473 174.700 -0.436 0.000 0.987 97 T CA -0.483 61.432 62.100 -0.309 0.000 0.966 97 T CB 0.930 69.534 68.868 -0.441 0.000 0.933 97 T HN 0.312 nan 8.240 nan 0.000 0.442 98 I N 3.625 123.864 120.570 -0.552 0.000 2.382 98 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 98 I C -0.907 174.788 176.117 -0.703 0.000 1.007 98 I CA -0.730 60.155 61.300 -0.692 0.000 1.142 98 I CB 0.865 38.399 38.000 -0.775 0.000 1.289 98 I HN 0.531 nan 8.210 nan 0.000 0.453 99 F N 6.117 125.870 119.950 -0.328 0.000 2.371 99 F HA 0.380 4.907 4.527 -0.001 0.000 0.363 99 F C -0.047 175.558 175.800 -0.326 0.000 1.122 99 F CA -0.450 57.411 58.000 -0.232 0.000 1.129 99 F CB 0.384 39.323 39.000 -0.101 0.000 1.173 99 F HN 0.226 nan 8.300 nan 0.000 0.489 100 F N 3.272 123.222 119.950 0.001 0.000 2.413 100 F HA 0.210 4.736 4.527 -0.001 0.000 0.359 100 F C 0.828 176.638 175.800 0.017 0.000 1.122 100 F CA -0.763 57.244 58.000 0.011 0.000 1.160 100 F CB 0.531 39.532 39.000 0.003 0.000 1.146 100 F HN 0.364 nan 8.300 nan 0.000 0.514 101 K N 4.040 124.533 120.400 0.155 0.000 2.530 101 K HA -0.119 4.201 4.320 -0.000 0.000 0.280 101 K C 0.252 176.902 176.600 0.084 0.000 1.004 101 K CA 0.441 56.782 56.287 0.090 0.000 1.071 101 K CB 0.193 32.732 32.500 0.066 0.000 0.876 101 K HN 0.709 nan 8.250 nan 0.000 0.487 102 D N 1.895 122.319 120.400 0.040 0.000 2.811 102 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 102 D C -0.370 175.941 176.300 0.017 0.000 1.157 102 D CA 1.347 55.360 54.000 0.022 0.000 0.716 102 D CB -0.446 40.369 40.800 0.025 0.000 1.077 102 D HN 0.670 nan 8.370 nan 0.000 0.428 103 D N -2.182 118.220 120.400 0.004 0.000 3.103 103 D HA 0.507 5.147 4.640 -0.000 0.000 0.337 103 D C 0.568 176.715 176.300 -0.255 0.000 1.356 103 D CA 0.205 54.163 54.000 -0.070 0.000 0.951 103 D CB 0.635 41.450 40.800 0.025 0.000 1.438 103 D HN 0.012 nan 8.370 nan 0.000 0.562 104 G N -0.723 107.606 108.800 -0.785 0.000 2.508 104 G HA2 0.492 4.451 3.960 -0.000 0.000 0.278 104 G HA3 0.492 4.451 3.960 -0.000 0.000 0.278 104 G C -0.458 173.928 174.900 -0.857 0.000 1.389 104 G CA -0.255 44.100 45.100 -1.242 0.000 1.050 104 G HN 0.646 nan 8.290 nan 0.000 0.522 105 N N -2.742 115.602 118.700 -0.592 0.000 2.229 105 N HA 0.474 5.214 4.740 -0.000 0.000 0.298 105 N C -1.730 173.920 175.510 0.234 0.000 1.114 105 N CA -0.837 52.135 53.050 -0.129 0.000 0.776 105 N CB 1.575 39.898 38.487 -0.273 0.000 1.501 105 N HN 0.331 nan 8.380 nan 0.000 0.474 106 Y N 0.161 120.597 120.300 0.227 0.000 2.334 106 Y HA 0.499 5.049 4.550 -0.001 0.000 0.328 106 Y C 0.167 176.030 175.900 -0.062 0.000 1.130 106 Y CA -0.929 57.255 58.100 0.140 0.000 1.163 106 Y CB 1.314 39.872 38.460 0.163 0.000 1.207 106 Y HN 0.420 nan 8.280 nan 0.000 0.471 107 K N 1.564 122.044 120.400 0.134 0.000 2.426 107 K HA 0.569 4.889 4.320 -0.000 0.000 0.254 107 K C -0.817 175.802 176.600 0.032 0.000 0.936 107 K CA -0.686 55.614 56.287 0.022 0.000 0.801 107 K CB 1.851 34.349 32.500 -0.004 0.000 1.139 107 K HN 0.790 nan 8.250 nan 0.000 0.424 108 T N -0.168 114.401 114.554 0.025 0.000 2.893 108 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 108 T C -0.732 173.995 174.700 0.044 0.000 1.028 108 T CA -1.028 61.089 62.100 0.028 0.000 0.995 108 T CB 1.988 70.879 68.868 0.039 0.000 1.051 108 T HN 0.575 nan 8.240 nan 0.000 0.470 109 R N 1.015 121.542 120.500 0.046 0.000 2.538 109 R HA 0.726 5.065 4.340 -0.000 0.000 0.292 109 R C -1.698 174.646 176.300 0.073 0.000 1.008 109 R CA -0.663 55.476 56.100 0.065 0.000 0.896 109 R CB 1.630 31.960 30.300 0.050 0.000 1.187 109 R HN 1.034 nan 8.270 nan 0.000 0.440 110 A N 3.581 126.463 122.820 0.104 0.000 2.475 110 A HA 0.500 4.820 4.320 -0.000 0.000 0.301 110 A C -1.289 176.359 177.584 0.107 0.000 1.059 110 A CA -0.776 51.325 52.037 0.107 0.000 0.710 110 A CB 1.817 20.900 19.000 0.137 0.000 1.288 110 A HN 0.774 nan 8.150 nan 0.000 0.408 111 E N 0.730 120.970 120.200 0.067 0.000 2.166 111 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 111 E C -1.319 175.263 176.600 -0.031 0.000 0.941 111 E CA -0.692 55.727 56.400 0.031 0.000 0.784 111 E CB 2.228 31.943 29.700 0.026 0.000 1.115 111 E HN 0.335 nan 8.360 nan 0.000 0.399 112 V N 4.635 124.449 119.914 -0.167 0.000 2.350 112 V HA 0.371 4.491 4.120 -0.000 0.000 0.285 112 V C -0.178 175.719 176.094 -0.329 0.000 1.014 112 V CA -0.542 61.578 62.300 -0.299 0.000 0.831 112 V CB 0.729 32.219 31.823 -0.555 0.000 1.000 112 V HN 0.667 nan 8.190 nan 0.000 0.433 113 K N 3.222 123.513 120.400 -0.182 0.000 2.578 113 K HA 0.604 4.924 4.320 -0.000 0.000 0.287 113 K C -1.508 175.027 176.600 -0.109 0.000 1.010 113 K CA -0.940 55.294 56.287 -0.089 0.000 0.889 113 K CB 1.592 34.084 32.500 -0.014 0.000 1.514 113 K HN 0.180 nan 8.250 nan 0.000 0.424 114 F N 1.536 121.470 119.950 -0.027 0.000 2.443 114 F HA 0.213 4.740 4.527 -0.000 0.000 0.353 114 F C 0.110 175.899 175.800 -0.018 0.000 1.101 114 F CA 0.309 58.292 58.000 -0.027 0.000 1.226 114 F CB 1.181 40.150 39.000 -0.052 0.000 1.140 114 F HN 0.392 nan 8.300 nan 0.000 0.557 115 E N 2.619 122.890 120.200 0.119 0.000 2.207 115 E HA 0.438 4.788 4.350 -0.000 0.000 0.250 115 E C 0.537 177.196 176.600 0.098 0.000 0.890 115 E CA -0.304 56.146 56.400 0.082 0.000 0.749 115 E CB 1.326 31.045 29.700 0.032 0.000 1.193 115 E HN 0.854 nan 8.360 nan 0.000 0.423 116 G N 3.837 112.695 108.800 0.097 0.000 2.574 116 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.286 116 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.286 116 G C 0.269 175.259 174.900 0.150 0.000 1.212 116 G CA 0.212 45.361 45.100 0.082 0.000 0.979 116 G HN 0.619 nan 8.290 nan 0.000 0.557 117 D N 1.325 121.801 120.400 0.128 0.000 2.325 117 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 117 D C 0.796 177.251 176.300 0.257 0.000 1.096 117 D CA 0.902 55.012 54.000 0.182 0.000 0.844 117 D CB 0.155 41.000 40.800 0.075 0.000 0.925 117 D HN 0.303 nan 8.370 nan 0.000 0.513 118 T N 1.512 116.166 114.554 0.166 0.000 2.829 118 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 118 T C -0.022 174.551 174.700 -0.212 0.000 0.990 118 T CA -0.610 61.499 62.100 0.015 0.000 1.028 118 T CB 2.050 70.916 68.868 -0.003 0.000 0.951 118 T HN -0.069 nan 8.240 nan 0.000 0.460 119 L N 5.418 126.403 121.223 -0.396 0.000 2.278 119 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 119 L C -0.979 175.773 176.870 -0.196 0.000 1.072 119 L CA -0.159 54.338 54.840 -0.572 0.000 0.819 119 L CB 0.362 42.169 42.059 -0.421 0.000 1.176 119 L HN 0.391 nan 8.230 nan 0.000 0.435 120 V N 5.894 125.709 119.914 -0.166 0.000 2.448 120 V HA 0.373 4.492 4.120 -0.000 0.000 0.295 120 V C 0.151 176.228 176.094 -0.028 0.000 1.025 120 V CA -0.816 61.448 62.300 -0.060 0.000 0.859 120 V CB 1.814 33.614 31.823 -0.040 0.000 0.988 120 V HN 0.797 nan 8.190 nan 0.000 0.431 121 N N 4.564 123.284 118.700 0.033 0.000 2.558 121 N HA 0.417 5.157 4.740 -0.000 0.000 0.242 121 N C -0.617 174.948 175.510 0.092 0.000 0.979 121 N CA -0.699 52.396 53.050 0.074 0.000 0.931 121 N CB 0.764 39.338 38.487 0.145 0.000 1.122 121 N HN 0.610 nan 8.380 nan 0.000 0.508 122 R N 3.682 124.222 120.500 0.067 0.000 2.295 122 R HA 0.479 4.818 4.340 -0.000 0.000 0.324 122 R C -0.700 175.644 176.300 0.074 0.000 0.968 122 R CA -0.447 55.694 56.100 0.068 0.000 0.837 122 R CB 1.382 31.707 30.300 0.042 0.000 1.133 122 R HN 0.466 nan 8.270 nan 0.000 0.450 123 I N 1.433 122.052 120.570 0.082 0.000 2.569 123 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 123 I C -0.099 176.031 176.117 0.021 0.000 1.028 123 I CA -0.699 60.641 61.300 0.068 0.000 1.082 123 I CB 2.294 40.353 38.000 0.099 0.000 1.264 123 I HN 0.385 nan 8.210 nan 0.000 0.429 124 E N 5.769 125.971 120.200 0.003 0.000 2.166 124 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 124 E C -1.243 175.323 176.600 -0.055 0.000 0.941 124 E CA -0.766 55.611 56.400 -0.039 0.000 0.784 124 E CB 2.918 32.603 29.700 -0.025 0.000 1.115 124 E HN 0.389 nan 8.360 nan 0.000 0.399 125 L N 3.128 124.279 121.223 -0.119 0.000 2.356 125 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 125 L C -1.244 175.552 176.870 -0.124 0.000 0.996 125 L CA -0.802 53.956 54.840 -0.136 0.000 0.822 125 L CB 1.103 43.023 42.059 -0.232 0.000 1.256 125 L HN 0.244 nan 8.230 nan 0.000 0.413 126 K N 3.480 123.857 120.400 -0.039 0.000 2.413 126 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 126 K C -0.648 176.032 176.600 0.133 0.000 0.946 126 K CA -0.349 55.949 56.287 0.017 0.000 0.823 126 K CB 1.908 34.421 32.500 0.022 0.000 1.109 126 K HN 0.626 nan 8.250 nan 0.000 0.427 127 G N 4.505 113.432 108.800 0.210 0.000 2.415 127 G HA2 0.687 4.647 3.960 -0.000 0.000 0.327 127 G HA3 0.687 4.647 3.960 -0.000 0.000 0.327 127 G C -0.755 174.392 174.900 0.412 0.000 1.182 127 G CA -0.777 44.627 45.100 0.506 0.000 0.924 127 G HN 0.725 nan 8.290 nan 0.000 0.470 128 I N -1.616 119.179 120.570 0.375 0.000 3.074 128 I HA 0.635 4.805 4.170 -0.000 0.000 0.310 128 I C -0.495 175.626 176.117 0.007 0.000 1.153 128 I CA -1.075 60.334 61.300 0.181 0.000 0.993 128 I CB 2.627 40.673 38.000 0.077 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.323 121.728 120.400 0.009 0.000 2.837 129 D HA -0.206 4.434 4.640 -0.000 0.000 0.230 129 D C -0.611 175.585 176.300 -0.174 0.000 1.152 129 D CA 1.153 55.106 54.000 -0.078 0.000 0.736 129 D CB -1.160 39.575 40.800 -0.107 0.000 1.084 129 D HN 0.405 nan 8.370 nan 0.000 0.429 130 F N 0.827 120.779 119.950 0.003 0.000 2.418 130 F HA 0.207 4.734 4.527 -0.000 0.000 0.341 130 F C 1.667 177.456 175.800 -0.018 0.000 1.120 130 F CA -0.062 57.923 58.000 -0.023 0.000 1.232 130 F CB 0.708 39.681 39.000 -0.044 0.000 1.175 130 F HN -0.392 nan 8.300 nan 0.000 0.569 131 K N 2.401 122.888 120.400 0.145 0.000 2.276 131 K HA 0.072 4.391 4.320 -0.000 0.000 0.283 131 K C 0.739 177.391 176.600 0.086 0.000 1.044 131 K CA -0.473 55.863 56.287 0.082 0.000 0.944 131 K CB 0.941 33.469 32.500 0.047 0.000 1.012 131 K HN 0.550 nan 8.250 nan 0.000 0.472 132 E N 1.798 122.039 120.200 0.069 0.000 2.338 132 E HA -0.156 4.193 4.350 -0.000 0.000 0.197 132 E C 0.577 177.201 176.600 0.039 0.000 1.007 132 E CA 1.140 57.578 56.400 0.064 0.000 0.849 132 E CB 0.176 29.915 29.700 0.065 0.000 0.774 132 E HN 0.656 nan 8.360 nan 0.000 0.506 133 D N -1.143 119.276 120.400 0.032 0.000 2.440 133 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 133 D C 0.923 177.233 176.300 0.017 0.000 1.150 133 D CA -0.139 53.874 54.000 0.022 0.000 0.832 133 D CB 0.101 40.915 40.800 0.022 0.000 0.992 133 D HN -0.090 nan 8.370 nan 0.000 0.502 134 G N 0.764 109.574 108.800 0.018 0.000 2.563 134 G HA2 0.048 4.008 3.960 -0.000 0.000 0.283 134 G HA3 0.048 4.008 3.960 -0.000 0.000 0.283 134 G C 0.697 175.588 174.900 -0.016 0.000 1.309 134 G CA -0.563 44.546 45.100 0.015 0.000 1.022 134 G HN 0.069 nan 8.290 nan 0.000 0.501 135 N N -1.102 117.588 118.700 -0.017 0.000 2.223 135 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 135 N C 1.911 177.332 175.510 -0.148 0.000 1.016 135 N CA 0.705 53.727 53.050 -0.047 0.000 0.863 135 N CB -0.050 38.431 38.487 -0.009 0.000 0.983 135 N HN 0.361 nan 8.380 nan 0.000 0.429 136 I N 0.468 120.914 120.570 -0.206 0.000 2.272 136 I HA -0.109 4.060 4.170 -0.000 0.000 0.235 136 I C 1.905 177.734 176.117 -0.479 0.000 1.071 136 I CA 0.815 61.867 61.300 -0.413 0.000 1.374 136 I CB -0.371 37.269 38.000 -0.601 0.000 1.121 136 I HN 0.039 nan 8.210 nan 0.000 0.420 137 L N 0.275 121.298 121.223 -0.334 0.000 2.201 137 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 137 L C 2.176 178.936 176.870 -0.183 0.000 1.105 137 L CA 1.183 55.853 54.840 -0.283 0.000 0.775 137 L CB -0.930 41.075 42.059 -0.090 0.000 0.913 137 L HN 0.419 nan 8.230 nan 0.000 0.440 138 G N -2.751 105.980 108.800 -0.116 0.000 2.920 138 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.208 138 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.208 138 G C 0.317 175.246 174.900 0.050 0.000 1.159 138 G CA -0.262 44.833 45.100 -0.009 0.000 0.784 138 G HN 0.550 nan 8.290 nan 0.000 0.535 139 H N -0.364 118.657 119.070 -0.081 0.000 2.672 139 H HA -0.115 4.441 4.556 -0.000 0.000 0.325 139 H C 0.668 175.979 175.328 -0.030 0.000 1.158 139 H CA 1.292 57.299 56.048 -0.069 0.000 1.134 139 H CB -1.126 28.593 29.762 -0.071 0.000 1.553 139 H HN 0.505 nan 8.280 nan 0.000 0.419 140 K N 0.568 120.987 120.400 0.032 0.000 2.373 140 K HA 0.274 4.594 4.320 -0.000 0.000 0.202 140 K C 0.836 177.465 176.600 0.048 0.000 1.025 140 K CA -0.128 56.185 56.287 0.043 0.000 1.115 140 K CB 1.162 33.679 32.500 0.027 0.000 0.858 140 K HN 0.164 nan 8.250 nan 0.000 0.525 141 L N 2.401 123.649 121.223 0.042 0.000 2.331 141 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 141 L C 0.480 177.424 176.870 0.124 0.000 1.106 141 L CA -0.124 54.755 54.840 0.065 0.000 0.824 141 L CB 0.606 42.672 42.059 0.012 0.000 1.142 141 L HN 0.158 nan 8.230 nan 0.000 0.443 142 E N 1.503 121.783 120.200 0.134 0.000 2.404 142 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 142 E C -0.902 175.841 176.600 0.238 0.000 1.074 142 E CA -0.075 56.425 56.400 0.167 0.000 0.917 142 E CB 0.622 30.402 29.700 0.133 0.000 0.965 142 E HN 0.324 nan 8.360 nan 0.000 0.433 143 Y N 4.298 124.670 120.300 0.121 0.000 2.636 143 Y HA 0.088 4.638 4.550 -0.000 0.000 0.334 143 Y C -0.719 175.271 175.900 0.150 0.000 1.286 143 Y CA -0.231 57.955 58.100 0.143 0.000 1.688 143 Y CB -0.816 37.708 38.460 0.106 0.000 1.662 143 Y HN 0.496 nan 8.280 nan 0.000 0.465 144 N N 0.876 119.614 118.700 0.063 0.000 3.179 144 N HA 0.387 5.127 4.740 -0.000 0.000 0.250 144 N C -2.365 173.269 175.510 0.207 0.000 1.507 144 N CA -1.025 52.072 53.050 0.080 0.000 0.883 144 N CB 1.297 39.846 38.487 0.103 0.000 1.435 144 N HN 0.104 nan 8.380 nan 0.000 0.532 145 Y N -0.729 119.598 120.300 0.045 0.000 2.480 145 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 145 Y C -1.288 174.655 175.900 0.072 0.000 1.127 145 Y CA -0.744 57.413 58.100 0.094 0.000 1.037 145 Y CB 1.749 40.260 38.460 0.085 0.000 1.320 145 Y HN 0.583 nan 8.280 nan 0.000 0.446 146 N N 1.359 120.043 118.700 -0.027 0.000 2.476 146 N HA 0.227 4.966 4.740 -0.000 0.000 0.275 146 N C -0.754 174.697 175.510 -0.099 0.000 1.190 146 N CA -0.371 52.615 53.050 -0.107 0.000 0.977 146 N CB 1.774 40.083 38.487 -0.297 0.000 1.200 146 N HN 0.503 nan 8.380 nan 0.000 0.515 147 S N -0.219 115.359 115.700 -0.204 0.000 2.545 147 S HA 0.254 4.723 4.470 -0.000 0.000 0.275 147 S C -0.961 173.398 174.600 -0.401 0.000 1.299 147 S CA -0.240 57.880 58.200 -0.133 0.000 1.048 147 S CB -0.064 63.096 63.200 -0.066 0.000 0.938 147 S HN 0.479 nan 8.310 nan 0.000 0.496 148 H N 2.176 121.248 119.070 0.003 0.000 2.895 148 H HA 0.416 4.972 4.556 -0.000 0.000 0.373 148 H C -0.733 174.551 175.328 -0.074 0.000 1.174 148 H CA -0.767 55.259 56.048 -0.037 0.000 1.144 148 H CB 1.263 30.988 29.762 -0.060 0.000 1.793 148 H HN 0.679 nan 8.280 nan 0.000 0.551 149 N N 0.546 119.275 118.700 0.049 0.000 2.421 149 N HA 0.409 5.149 4.740 -0.000 0.000 0.285 149 N C -1.228 174.201 175.510 -0.134 0.000 1.027 149 N CA -0.605 52.387 53.050 -0.096 0.000 0.918 149 N CB 1.928 40.219 38.487 -0.327 0.000 1.152 149 N HN 0.091 nan 8.380 nan 0.000 0.485 150 V N 3.456 123.225 119.914 -0.243 0.000 2.328 150 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 150 V C -0.817 175.197 176.094 -0.132 0.000 1.021 150 V CA -0.568 61.589 62.300 -0.237 0.000 0.838 150 V CB -0.318 31.262 31.823 -0.406 0.000 0.999 150 V HN 0.591 nan 8.190 nan 0.000 0.447 151 Y N 5.189 125.549 120.300 0.100 0.000 2.327 151 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 151 Y C 0.377 176.290 175.900 0.022 0.000 1.035 151 Y CA -0.278 57.860 58.100 0.063 0.000 1.165 151 Y CB 1.094 39.581 38.460 0.045 0.000 1.181 151 Y HN 0.450 nan 8.280 nan 0.000 0.494 152 I N 5.052 125.626 120.570 0.007 0.000 2.433 152 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 152 I C -0.510 175.579 176.117 -0.047 0.000 1.001 152 I CA -0.593 60.654 61.300 -0.089 0.000 1.119 152 I CB 1.522 39.322 38.000 -0.334 0.000 1.289 152 I HN 0.523 nan 8.210 nan 0.000 0.438 153 M N 4.090 123.684 119.600 -0.010 0.000 2.591 153 M HA 0.618 5.098 4.480 -0.000 0.000 0.306 153 M C -0.326 175.960 176.300 -0.024 0.000 1.190 153 M CA -0.696 54.614 55.300 0.016 0.000 0.889 153 M CB 2.360 34.978 32.600 0.031 0.000 1.728 153 M HN 0.622 nan 8.290 nan 0.000 0.458 154 A N 0.820 123.642 122.820 0.003 0.000 2.407 154 A HA 0.327 4.646 4.320 -0.000 0.000 0.248 154 A C -0.616 176.944 177.584 -0.041 0.000 1.082 154 A CA -0.006 52.012 52.037 -0.033 0.000 0.785 154 A CB 0.127 19.137 19.000 0.016 0.000 1.020 154 A HN 0.770 nan 8.150 nan 0.000 0.489 155 D N 1.120 121.476 120.400 -0.073 0.000 2.434 155 D HA 0.158 4.798 4.640 -0.000 0.000 0.275 155 D C 0.834 177.115 176.300 -0.032 0.000 1.172 155 D CA -0.317 53.654 54.000 -0.048 0.000 0.916 155 D CB 0.651 41.411 40.800 -0.067 0.000 1.041 155 D HN 0.610 nan 8.370 nan 0.000 0.501 156 K N 1.463 121.858 120.400 -0.009 0.000 2.097 156 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 156 K C 1.238 177.843 176.600 0.008 0.000 1.049 156 K CA 1.062 57.352 56.287 0.004 0.000 0.933 156 K CB 0.385 32.893 32.500 0.013 0.000 0.717 156 K HN 0.364 nan 8.250 nan 0.000 0.442 157 Q N 0.074 119.878 119.800 0.006 0.000 2.378 157 Q HA -0.076 4.263 4.340 -0.000 0.000 0.205 157 Q C 1.069 177.077 176.000 0.013 0.000 0.954 157 Q CA 0.980 56.789 55.803 0.011 0.000 0.901 157 Q CB 0.233 28.977 28.738 0.010 0.000 0.981 157 Q HN 0.264 nan 8.270 nan 0.000 0.483 158 K N 0.546 120.951 120.400 0.008 0.000 2.374 158 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 158 K C 0.069 176.685 176.600 0.026 0.000 1.023 158 K CA -0.204 56.092 56.287 0.015 0.000 1.103 158 K CB 0.287 32.790 32.500 0.004 0.000 0.848 158 K HN 0.004 nan 8.250 nan 0.000 0.528 159 N N 0.693 119.408 118.700 0.025 0.000 2.716 159 N HA -0.183 4.556 4.740 -0.000 0.000 0.250 159 N C -0.541 175.013 175.510 0.073 0.000 1.033 159 N CA 1.039 54.121 53.050 0.053 0.000 0.727 159 N CB -0.962 37.570 38.487 0.075 0.000 0.950 159 N HN 0.468 nan 8.380 nan 0.000 0.541 160 G N -1.187 107.575 108.800 -0.063 0.000 2.976 160 G HA2 0.729 4.689 3.960 -0.000 0.000 0.276 160 G HA3 0.729 4.689 3.960 -0.000 0.000 0.276 160 G C -0.631 173.966 174.900 -0.505 0.000 1.207 160 G CA -0.254 44.641 45.100 -0.341 0.000 0.803 160 G HN 0.498 nan 8.290 nan 0.000 0.572 161 I N -2.555 117.612 120.570 -0.671 0.000 2.934 161 I HA 0.774 4.944 4.170 -0.000 0.000 0.306 161 I C -1.108 174.860 176.117 -0.248 0.000 1.110 161 I CA -1.172 59.850 61.300 -0.463 0.000 1.019 161 I CB 2.604 40.223 38.000 -0.636 0.000 1.227 161 I HN 0.202 nan 8.210 nan 0.000 0.434 162 K N 2.915 123.239 120.400 -0.127 0.000 2.221 162 K HA 0.790 5.110 4.320 -0.000 0.000 0.258 162 K C -1.437 175.168 176.600 0.009 0.000 0.944 162 K CA -0.828 55.439 56.287 -0.033 0.000 0.823 162 K CB 2.725 35.227 32.500 0.003 0.000 1.113 162 K HN 0.477 nan 8.250 nan 0.000 0.431 163 V N 2.392 122.345 119.914 0.064 0.000 2.709 163 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 163 V C -0.716 175.449 176.094 0.118 0.000 1.062 163 V CA -1.004 61.379 62.300 0.139 0.000 0.901 163 V CB 1.942 33.898 31.823 0.223 0.000 1.003 163 V HN 0.852 nan 8.190 nan 0.000 0.425 164 N N 3.333 122.130 118.700 0.162 0.000 2.264 164 N HA 0.735 5.475 4.740 -0.000 0.000 0.288 164 N C -1.697 173.936 175.510 0.204 0.000 1.094 164 N CA -0.210 52.822 53.050 -0.029 0.000 0.817 164 N CB 3.095 41.490 38.487 -0.153 0.000 1.604 164 N HN 0.637 nan 8.380 nan 0.000 0.473 165 F N -0.203 119.688 119.950 -0.098 0.000 2.807 165 F HA 0.495 5.021 4.527 -0.000 0.000 0.316 165 F C -1.729 173.993 175.800 -0.130 0.000 1.162 165 F CA -1.014 56.950 58.000 -0.061 0.000 0.910 165 F CB 1.224 40.200 39.000 -0.041 0.000 1.314 165 F HN 0.253 nan 8.300 nan 0.000 0.454 166 K N 2.531 122.978 120.400 0.079 0.000 2.640 166 K HA 0.489 4.808 4.320 -0.000 0.000 0.245 166 K C -1.537 175.051 176.600 -0.019 0.000 0.962 166 K CA -0.585 55.687 56.287 -0.026 0.000 0.896 166 K CB 1.115 33.608 32.500 -0.011 0.000 1.147 166 K HN 0.654 nan 8.250 nan 0.000 0.445 167 I N 4.076 124.536 120.570 -0.184 0.000 2.529 167 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 167 I C 0.362 176.338 176.117 -0.234 0.000 1.082 167 I CA -0.172 60.867 61.300 -0.435 0.000 1.406 167 I CB 0.934 38.577 38.000 -0.595 0.000 1.405 167 I HN 0.499 nan 8.210 nan 0.000 0.548 168 R N 5.776 126.261 120.500 -0.025 0.000 2.239 168 R HA 0.346 4.686 4.340 -0.000 0.000 0.332 168 R C -0.671 175.536 176.300 -0.155 0.000 0.988 168 R CA -0.576 55.505 56.100 -0.032 0.000 0.859 168 R CB 0.892 31.215 30.300 0.037 0.000 1.148 168 R HN 0.475 nan 8.270 nan 0.000 0.482 169 H N 2.337 121.415 119.070 0.013 0.000 2.556 169 H HA 0.193 4.749 4.556 -0.000 0.000 0.310 169 H C -0.234 175.110 175.328 0.027 0.000 1.057 169 H CA -0.809 55.237 56.048 -0.003 0.000 1.264 169 H CB 1.048 30.851 29.762 0.069 0.000 1.404 169 H HN 0.365 nan 8.280 nan 0.000 0.462 170 N N 3.283 122.062 118.700 0.132 0.000 2.483 170 N HA 0.022 4.762 4.740 -0.000 0.000 0.264 170 N C 0.392 175.965 175.510 0.106 0.000 1.197 170 N CA -0.122 52.986 53.050 0.096 0.000 0.927 170 N CB 0.935 39.464 38.487 0.071 0.000 1.065 170 N HN 0.425 nan 8.380 nan 0.000 0.461 171 I N 1.339 121.960 120.570 0.085 0.000 2.664 171 I HA 0.059 4.229 4.170 -0.000 0.000 0.308 171 I C 1.930 178.085 176.117 0.064 0.000 0.984 171 I CA -0.546 60.798 61.300 0.073 0.000 1.213 171 I CB 1.041 39.079 38.000 0.064 0.000 1.379 171 I HN 0.649 nan 8.210 nan 0.000 0.501 172 E N 2.193 122.429 120.200 0.060 0.000 2.409 172 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 172 E C 0.247 176.873 176.600 0.045 0.000 1.024 172 E CA 1.116 57.549 56.400 0.056 0.000 0.861 172 E CB -0.044 29.689 29.700 0.055 0.000 0.788 172 E HN 0.697 nan 8.360 nan 0.000 0.521 173 D N -0.505 119.920 120.400 0.041 0.000 2.349 173 D HA 0.114 4.753 4.640 -0.000 0.000 0.214 173 D C 1.314 177.633 176.300 0.032 0.000 1.063 173 D CA 0.509 54.529 54.000 0.033 0.000 0.847 173 D CB 0.551 41.369 40.800 0.030 0.000 0.933 173 D HN 0.310 nan 8.370 nan 0.000 0.513 174 G N 0.065 108.887 108.800 0.036 0.000 2.179 174 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 174 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 174 G C 0.478 175.398 174.900 0.032 0.000 0.990 174 G CA 0.322 45.441 45.100 0.033 0.000 0.646 174 G HN 0.769 nan 8.290 nan 0.000 0.517 175 S N -1.085 114.637 115.700 0.037 0.000 2.671 175 S HA 0.827 5.297 4.470 -0.000 0.000 0.272 175 S C -0.035 174.594 174.600 0.048 0.000 1.174 175 S CA -0.152 58.070 58.200 0.038 0.000 1.004 175 S CB 2.422 65.645 63.200 0.038 0.000 1.077 175 S HN 1.069 nan 8.310 nan 0.000 0.553 176 V N 1.508 121.454 119.914 0.052 0.000 2.709 176 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 176 V C -0.908 175.240 176.094 0.091 0.000 1.062 176 V CA -0.613 61.728 62.300 0.068 0.000 0.901 176 V CB 1.717 33.569 31.823 0.048 0.000 1.003 176 V HN 0.942 nan 8.190 nan 0.000 0.425 177 Q N 4.123 124.006 119.800 0.139 0.000 2.340 177 Q HA 0.598 4.937 4.340 -0.000 0.000 0.259 177 Q C -1.334 174.795 176.000 0.215 0.000 0.964 177 Q CA -0.072 55.841 55.803 0.184 0.000 0.900 177 Q CB 1.267 30.139 28.738 0.223 0.000 1.228 177 Q HN 0.693 nan 8.270 nan 0.000 0.449 178 L N 2.668 123.983 121.223 0.154 0.000 2.350 178 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 178 L C -0.233 176.689 176.870 0.087 0.000 1.099 178 L CA -0.908 53.989 54.840 0.095 0.000 0.808 178 L CB 1.426 43.516 42.059 0.051 0.000 1.149 178 L HN 0.790 nan 8.230 nan 0.000 0.442 179 A N 1.786 124.598 122.820 -0.013 0.000 2.545 179 A HA 0.336 4.656 4.320 -0.000 0.000 0.300 179 A C -1.003 176.529 177.584 -0.087 0.000 1.252 179 A CA -0.558 51.343 52.037 -0.227 0.000 0.753 179 A CB 0.533 19.354 19.000 -0.299 0.000 1.144 179 A HN 0.620 nan 8.150 nan 0.000 0.457 180 D N 1.614 121.968 120.400 -0.078 0.000 2.325 180 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 180 D C -0.509 175.731 176.300 -0.099 0.000 1.196 180 D CA 0.540 54.524 54.000 -0.027 0.000 0.866 180 D CB 0.273 41.145 40.800 0.119 0.000 1.101 180 D HN 0.535 nan 8.370 nan 0.000 0.476 181 H N 2.922 121.644 119.070 -0.579 0.000 2.519 181 H HA 0.285 4.841 4.556 -0.000 0.000 0.316 181 H C -0.722 174.175 175.328 -0.719 0.000 1.065 181 H CA -0.230 55.414 56.048 -0.674 0.000 1.264 181 H CB 0.378 29.355 29.762 -1.307 0.000 1.413 181 H HN 0.320 nan 8.280 nan 0.000 0.465 182 Y N 1.896 122.125 120.300 -0.118 0.000 2.334 182 Y HA 0.284 4.834 4.550 -0.000 0.000 0.336 182 Y C 0.243 176.129 175.900 -0.024 0.000 0.960 182 Y CA -0.550 57.531 58.100 -0.031 0.000 1.164 182 Y CB 1.335 39.825 38.460 0.051 0.000 1.155 182 Y HN 0.554 nan 8.280 nan 0.000 0.478 183 Q N 3.080 122.939 119.800 0.100 0.000 2.397 183 Q HA 0.562 4.902 4.340 -0.000 0.000 0.275 183 Q C -1.744 174.316 176.000 0.101 0.000 1.090 183 Q CA -0.923 54.949 55.803 0.115 0.000 0.809 183 Q CB 2.435 31.274 28.738 0.167 0.000 1.362 183 Q HN 0.768 nan 8.270 nan 0.000 0.431 184 Q N 2.072 121.926 119.800 0.090 0.000 2.315 184 Q HA 0.474 4.814 4.340 -0.000 0.000 0.273 184 Q C -1.699 174.330 176.000 0.049 0.000 1.053 184 Q CA -0.550 55.278 55.803 0.042 0.000 0.817 184 Q CB 2.082 30.848 28.738 0.047 0.000 1.326 184 Q HN 0.677 nan 8.270 nan 0.000 0.423 185 N N 1.703 120.373 118.700 -0.050 0.000 2.296 185 N HA 0.497 5.237 4.740 -0.000 0.000 0.294 185 N C -1.438 174.040 175.510 -0.053 0.000 1.033 185 N CA -0.323 52.715 53.050 -0.020 0.000 0.839 185 N CB 2.250 40.624 38.487 -0.188 0.000 1.395 185 N HN 0.610 nan 8.380 nan 0.000 0.479 186 T N -1.572 113.096 114.554 0.190 0.000 2.909 186 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 186 T C -3.094 171.838 174.700 0.388 0.000 1.073 186 T CA -2.005 60.243 62.100 0.247 0.000 0.999 186 T CB 2.315 71.269 68.868 0.143 0.000 1.098 186 T HN 0.139 nan 8.240 nan 0.000 0.477 187 P HA 0.322 nan 4.420 nan 0.000 0.271 187 P C 0.540 177.947 177.300 0.179 0.000 1.216 187 P CA -0.436 62.816 63.100 0.254 0.000 0.776 187 P CB 0.870 32.668 31.700 0.164 0.000 0.881 188 I N 0.725 121.383 120.570 0.147 0.000 2.400 188 I HA 0.011 4.180 4.170 -0.000 0.000 0.248 188 I C 1.671 177.833 176.117 0.074 0.000 1.109 188 I CA 0.979 62.341 61.300 0.103 0.000 1.425 188 I CB -0.504 37.547 38.000 0.084 0.000 1.094 188 I HN 0.427 nan 8.210 nan 0.000 0.425 189 G N -0.094 108.745 108.800 0.064 0.000 2.543 189 G HA2 0.082 4.042 3.960 -0.000 0.000 0.290 189 G HA3 0.082 4.042 3.960 -0.000 0.000 0.290 189 G C -0.076 174.849 174.900 0.042 0.000 1.310 189 G CA -0.230 44.897 45.100 0.044 0.000 1.025 189 G HN 0.091 nan 8.290 nan 0.000 0.502 190 D N -0.529 119.889 120.400 0.029 0.000 2.349 190 D HA 0.114 4.753 4.640 -0.000 0.000 0.214 190 D C 1.582 177.893 176.300 0.018 0.000 1.063 190 D CA 0.192 54.207 54.000 0.026 0.000 0.847 190 D CB 0.206 41.018 40.800 0.020 0.000 0.933 190 D HN 0.400 nan 8.370 nan 0.000 0.513 191 G N 2.266 111.073 108.800 0.011 0.000 2.636 191 G HA2 0.289 4.249 3.960 -0.000 0.000 0.246 191 G HA3 0.289 4.249 3.960 -0.000 0.000 0.246 191 G C -2.044 172.854 174.900 -0.002 0.000 1.216 191 G CA -0.681 44.419 45.100 -0.000 0.000 0.854 191 G HN -0.032 nan 8.290 nan 0.000 0.572 192 P HA 0.309 nan 4.420 nan 0.000 0.275 192 P C -0.121 177.160 177.300 -0.032 0.000 1.228 192 P CA -0.173 62.921 63.100 -0.011 0.000 0.786 192 P CB 1.396 33.086 31.700 -0.017 0.000 0.927 193 V N 0.246 120.148 119.914 -0.019 0.000 3.113 193 V HA 0.550 4.670 4.120 -0.000 0.000 0.316 193 V C -0.358 175.726 176.094 -0.018 0.000 1.125 193 V CA -1.311 60.954 62.300 -0.058 0.000 1.026 193 V CB 1.657 33.448 31.823 -0.054 0.000 1.080 193 V HN 0.281 nan 8.190 nan 0.000 0.444 194 L N 2.491 123.689 121.223 -0.041 0.000 2.260 194 L HA 0.481 4.820 4.340 -0.000 0.000 0.289 194 L C -0.497 176.420 176.870 0.078 0.000 1.057 194 L CA -0.273 54.550 54.840 -0.028 0.000 0.811 194 L CB 1.042 43.034 42.059 -0.112 0.000 1.184 194 L HN 0.493 nan 8.230 nan 0.000 0.429 195 L N 6.322 127.580 121.223 0.058 0.000 2.264 195 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 195 L C -1.888 175.030 176.870 0.079 0.000 1.044 195 L CA -1.705 53.178 54.840 0.073 0.000 0.807 195 L CB 1.163 43.252 42.059 0.050 0.000 1.192 195 L HN 0.399 nan 8.230 nan 0.000 0.425 196 P HA 0.250 nan 4.420 nan 0.000 0.282 196 P C -1.091 176.415 177.300 0.344 0.000 1.259 196 P CA -0.666 62.623 63.100 0.315 0.000 0.826 196 P CB 1.290 33.240 31.700 0.416 0.000 1.064 197 D N 0.579 121.278 120.400 0.499 0.000 2.360 197 D HA 0.105 4.744 4.640 -0.000 0.000 0.242 197 D C 0.313 176.793 176.300 0.299 0.000 1.184 197 D CA 0.154 54.341 54.000 0.311 0.000 0.930 197 D CB 0.050 41.048 40.800 0.330 0.000 1.161 197 D HN 0.242 nan 8.370 nan 0.000 0.447 198 N N 1.756 120.588 118.700 0.220 0.000 2.357 198 N HA 0.027 4.767 4.740 -0.000 0.000 0.257 198 N C 0.191 175.865 175.510 0.274 0.000 1.250 198 N CA 0.595 53.768 53.050 0.205 0.000 0.862 198 N CB 0.148 38.729 38.487 0.156 0.000 1.066 198 N HN 0.489 nan 8.380 nan 0.000 0.468 199 H N -0.698 118.440 119.070 0.113 0.000 2.883 199 H HA 0.393 4.948 4.556 -0.000 0.000 0.277 199 H C -1.317 174.065 175.328 0.090 0.000 1.451 199 H CA -0.855 55.228 56.048 0.057 0.000 1.157 199 H CB 0.719 30.428 29.762 -0.089 0.000 1.851 199 H HN 0.522 nan 8.280 nan 0.000 0.566 200 Y N -0.399 119.810 120.300 -0.150 0.000 2.615 200 Y HA 0.701 5.250 4.550 -0.000 0.000 0.341 200 Y C -1.734 174.038 175.900 -0.213 0.000 1.089 200 Y CA -1.465 56.412 58.100 -0.371 0.000 1.049 200 Y CB 1.622 39.638 38.460 -0.740 0.000 1.296 200 Y HN 0.499 nan 8.280 nan 0.000 0.470 201 L N 2.735 123.888 121.223 -0.117 0.000 2.313 201 L HA 0.510 4.850 4.340 -0.000 0.000 0.283 201 L C -0.061 176.790 176.870 -0.031 0.000 1.013 201 L CA -0.968 53.790 54.840 -0.136 0.000 0.816 201 L CB 1.911 43.901 42.059 -0.115 0.000 1.236 201 L HN 0.804 nan 8.230 nan 0.000 0.419 202 S N 2.052 117.743 115.700 -0.015 0.000 2.489 202 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 202 S C -0.220 174.389 174.600 0.016 0.000 1.230 202 S CA -0.242 57.988 58.200 0.049 0.000 1.053 202 S CB 0.496 63.738 63.200 0.071 0.000 0.955 202 S HN 0.609 nan 8.310 nan 0.000 0.488 203 T N 5.590 120.161 114.554 0.029 0.000 2.861 203 T HA 0.487 4.836 4.350 -0.000 0.000 0.287 203 T C -1.048 173.714 174.700 0.104 0.000 1.003 203 T CA -0.677 61.452 62.100 0.050 0.000 0.977 203 T CB 1.547 70.411 68.868 -0.006 0.000 0.996 203 T HN 0.704 nan 8.240 nan 0.000 0.448 204 Q N 1.270 121.151 119.800 0.135 0.000 2.347 204 Q HA 0.695 5.035 4.340 -0.000 0.000 0.271 204 Q C -1.239 174.848 176.000 0.146 0.000 1.064 204 Q CA -0.907 54.990 55.803 0.158 0.000 0.800 204 Q CB 2.485 31.322 28.738 0.165 0.000 1.304 204 Q HN 0.592 nan 8.270 nan 0.000 0.438 205 S N 0.912 116.689 115.700 0.128 0.000 2.571 205 S HA 0.763 5.233 4.470 -0.000 0.000 0.284 205 S C -1.296 173.331 174.600 0.045 0.000 1.128 205 S CA -0.765 57.446 58.200 0.019 0.000 0.970 205 S CB 1.769 64.849 63.200 -0.200 0.000 1.039 205 S HN 0.651 nan 8.310 nan 0.000 0.485 206 A N 3.577 126.402 122.820 0.008 0.000 2.304 206 A HA 0.785 5.105 4.320 -0.000 0.000 0.314 206 A C -0.775 176.789 177.584 -0.034 0.000 1.187 206 A CA -0.642 51.404 52.037 0.016 0.000 0.810 206 A CB 0.413 19.436 19.000 0.039 0.000 1.183 206 A HN 0.794 nan 8.150 nan 0.000 0.487 207 L N 2.517 123.695 121.223 -0.075 0.000 2.317 207 L HA 0.756 5.096 4.340 -0.000 0.000 0.281 207 L C 0.455 177.314 176.870 -0.018 0.000 1.024 207 L CA -0.396 54.342 54.840 -0.169 0.000 0.810 207 L CB 1.810 43.529 42.059 -0.566 0.000 1.240 207 L HN 0.908 nan 8.230 nan 0.000 0.427 208 S N 1.385 117.157 115.700 0.120 0.000 2.752 208 S HA 0.683 5.152 4.470 -0.000 0.000 0.284 208 S C -1.342 173.373 174.600 0.193 0.000 1.189 208 S CA -1.156 57.173 58.200 0.215 0.000 0.835 208 S CB 2.473 65.733 63.200 0.100 0.000 1.192 208 S HN 0.370 nan 8.310 nan 0.000 0.506 209 K N 0.965 121.434 120.400 0.116 0.000 2.318 209 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 209 K C -1.618 175.101 176.600 0.197 0.000 0.942 209 K CA -0.544 55.812 56.287 0.114 0.000 0.808 209 K CB 1.750 34.245 32.500 -0.008 0.000 1.189 209 K HN 0.782 nan 8.250 nan 0.000 0.428 210 D N 3.617 124.234 120.400 0.361 0.000 2.325 210 D HA 0.109 4.748 4.640 -0.000 0.000 0.251 210 D C -1.406 174.905 176.300 0.019 0.000 1.196 210 D CA -1.946 52.086 54.000 0.054 0.000 0.866 210 D CB 1.156 41.858 40.800 -0.163 0.000 1.101 210 D HN 0.103 nan 8.370 nan 0.000 0.476 211 P HA -0.068 nan 4.420 nan 0.000 0.226 211 P C 0.128 177.414 177.300 -0.023 0.000 1.153 211 P CA 0.872 63.974 63.100 0.004 0.000 0.777 211 P CB 0.356 32.056 31.700 0.000 0.000 0.794 212 N N -0.887 117.780 118.700 -0.054 0.000 2.282 212 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 212 N C 0.384 175.831 175.510 -0.105 0.000 1.099 212 N CA -0.150 52.861 53.050 -0.066 0.000 0.878 212 N CB -0.030 38.420 38.487 -0.062 0.000 0.993 212 N HN 0.040 nan 8.380 nan 0.000 0.481 213 E N 1.678 121.766 120.200 -0.186 0.000 2.257 213 E HA 0.069 4.419 4.350 -0.000 0.000 0.278 213 E C 0.333 176.833 176.600 -0.166 0.000 1.049 213 E CA 0.318 56.543 56.400 -0.292 0.000 0.876 213 E CB 0.612 29.874 29.700 -0.731 0.000 1.035 213 E HN 0.075 nan 8.360 nan 0.000 0.419 214 K N 3.251 123.596 120.400 -0.091 0.000 2.211 214 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 214 K C 0.313 176.929 176.600 0.027 0.000 1.052 214 K CA 0.257 56.532 56.287 -0.020 0.000 0.973 214 K CB 0.207 32.697 32.500 -0.018 0.000 0.766 214 K HN 0.318 nan 8.250 nan 0.000 0.466 215 R N 1.677 122.189 120.500 0.021 0.000 2.679 215 R HA 0.020 4.360 4.340 -0.000 0.000 0.269 215 R C -0.127 176.309 176.300 0.226 0.000 1.076 215 R CA -0.299 55.857 56.100 0.094 0.000 1.160 215 R CB 0.204 30.553 30.300 0.081 0.000 1.054 215 R HN -0.038 nan 8.270 nan 0.000 0.507 216 D N 1.771 122.322 120.400 0.253 0.000 2.417 216 D HA 0.011 4.650 4.640 -0.000 0.000 0.250 216 D C -0.524 176.076 176.300 0.500 0.000 1.166 216 D CA 0.619 54.837 54.000 0.362 0.000 0.881 216 D CB 0.342 41.341 40.800 0.332 0.000 1.164 216 D HN 0.562 nan 8.370 nan 0.000 0.467 217 H N 1.541 120.659 119.070 0.080 0.000 2.948 217 H HA 0.490 5.046 4.556 -0.000 0.000 0.315 217 H C -1.688 173.017 175.328 -1.039 0.000 1.360 217 H CA -1.122 54.694 56.048 -0.387 0.000 1.125 217 H CB 0.746 30.397 29.762 -0.185 0.000 1.844 217 H HN 0.439 nan 8.280 nan 0.000 0.529 218 M N 2.132 121.112 119.600 -1.034 0.000 2.324 218 M HA 0.456 4.936 4.480 -0.000 0.000 0.288 218 M C -2.047 174.188 176.300 -0.109 0.000 1.097 218 M CA -0.779 54.146 55.300 -0.625 0.000 0.928 218 M CB 2.148 34.357 32.600 -0.651 0.000 1.648 218 M HN 0.385 nan 8.290 nan 0.000 0.460 219 V N 5.156 125.065 119.914 -0.009 0.000 2.394 219 V HA 0.582 4.702 4.120 -0.000 0.000 0.282 219 V C -0.875 175.232 176.094 0.022 0.000 1.031 219 V CA -0.703 61.601 62.300 0.005 0.000 0.881 219 V CB 1.457 33.292 31.823 0.021 0.000 0.982 219 V HN 0.769 nan 8.190 nan 0.000 0.451 220 L N 6.262 127.495 121.223 0.017 0.000 2.385 220 L HA 0.768 5.108 4.340 -0.000 0.000 0.273 220 L C -1.297 175.545 176.870 -0.047 0.000 0.990 220 L CA -0.410 54.446 54.840 0.028 0.000 0.821 220 L CB 1.707 43.875 42.059 0.182 0.000 1.279 220 L HN 0.561 nan 8.230 nan 0.000 0.412 221 L N 4.249 125.431 121.223 -0.069 0.000 2.362 221 L HA 0.664 5.003 4.340 -0.000 0.000 0.275 221 L C -1.009 175.777 176.870 -0.140 0.000 0.998 221 L CA -0.099 54.660 54.840 -0.136 0.000 0.820 221 L CB 1.628 43.608 42.059 -0.132 0.000 1.270 221 L HN 0.851 nan 8.230 nan 0.000 0.415 222 E N 3.129 123.199 120.200 -0.217 0.000 2.314 222 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 222 E C -1.864 174.577 176.600 -0.264 0.000 0.884 222 E CA -0.512 55.800 56.400 -0.146 0.000 0.753 222 E CB 1.719 31.374 29.700 -0.075 0.000 1.213 222 E HN 0.460 nan 8.360 nan 0.000 0.432 223 F N 2.146 122.103 119.950 0.013 0.000 2.495 223 F HA 0.530 5.056 4.527 -0.000 0.000 0.327 223 F C -0.633 175.173 175.800 0.011 0.000 1.103 223 F CA -0.691 57.324 58.000 0.025 0.000 0.949 223 F CB 1.887 40.903 39.000 0.027 0.000 1.142 223 F HN 0.116 nan 8.300 nan 0.000 0.457 224 V N 2.168 122.202 119.914 0.201 0.000 2.569 224 V HA 0.576 4.695 4.120 -0.000 0.000 0.301 224 V C -0.729 175.392 176.094 0.045 0.000 1.044 224 V CA -0.643 61.706 62.300 0.081 0.000 0.874 224 V CB 1.986 33.826 31.823 0.029 0.000 1.002 224 V HN 0.788 nan 8.190 nan 0.000 0.424 225 T N 3.584 118.121 114.554 -0.028 0.000 2.879 225 T HA 0.705 5.055 4.350 -0.000 0.000 0.290 225 T C 0.092 174.641 174.700 -0.251 0.000 0.993 225 T CA -0.281 61.754 62.100 -0.109 0.000 0.975 225 T CB 1.801 70.629 68.868 -0.067 0.000 0.981 225 T HN 0.984 nan 8.240 nan 0.000 0.439 226 A N 2.433 124.990 122.820 -0.439 0.000 2.407 226 A HA 0.850 5.169 4.320 -0.000 0.000 0.248 226 A C 0.335 177.606 177.584 -0.520 0.000 1.082 226 A CA -0.241 51.426 52.037 -0.618 0.000 0.785 226 A CB 0.054 18.274 19.000 -1.300 0.000 1.020 226 A HN 1.250 nan 8.150 nan 0.000 0.489 227 A N -0.171 122.268 122.820 -0.636 0.000 2.599 227 A HA 0.795 5.114 4.320 -0.000 0.000 0.290 227 A C 0.532 177.734 177.584 -0.636 0.000 1.101 227 A CA 0.018 51.679 52.037 -0.627 0.000 0.674 227 A CB 0.430 19.008 19.000 -0.704 0.000 1.277 227 A HN 2.624 nan 8.150 nan 0.000 0.419 228 G N -1.164 107.475 108.800 -0.268 0.000 2.211 228 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.201 228 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.201 228 G C -0.093 174.848 174.900 0.068 0.000 0.997 228 G CA 0.161 45.262 45.100 0.002 0.000 0.652 228 G HN 0.998 nan 8.290 nan 0.000 0.500 229 I N 1.802 122.375 120.570 0.006 0.000 2.433 229 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 229 I C 1.102 177.289 176.117 0.117 0.000 1.001 229 I CA 0.042 61.359 61.300 0.027 0.000 1.119 229 I CB 2.194 40.036 38.000 -0.262 0.000 1.289 229 I HN 0.189 nan 8.210 nan 0.000 0.438 230 T N 0.078 114.724 114.554 0.152 0.000 3.144 230 T HA 0.185 4.534 4.350 -0.000 0.000 0.290 230 T C 0.374 175.135 174.700 0.102 0.000 0.966 230 T CA -0.315 61.841 62.100 0.093 0.000 0.907 230 T CB -0.305 68.584 68.868 0.033 0.000 1.152 230 T HN 0.607 nan 8.240 nan 0.000 0.532 231 H N 0.000 119.106 119.070 0.060 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.085 56.048 0.062 0.000 1.023 231 H CB 0.000 29.794 29.762 0.053 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496