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 2b3q_1_C DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE 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 0.000 176.580 176.600 -0.033 0.000 0.988 3 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 3 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 4 G N 1.722 110.513 108.800 -0.014 0.000 2.484 4 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 4 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 4 G C 1.001 175.983 174.900 0.135 0.000 1.130 4 G CA 1.058 46.180 45.100 0.037 0.000 0.784 4 G HN 0.748 nan 8.290 nan 0.000 0.543 5 E N 0.337 120.588 120.200 0.084 0.000 2.171 5 E HA -0.191 4.159 4.350 0.000 0.000 0.197 5 E C 2.028 178.713 176.600 0.141 0.000 0.997 5 E CA 1.030 57.499 56.400 0.114 0.000 0.810 5 E CB -0.049 29.665 29.700 0.024 0.000 0.738 5 E HN 0.290 nan 8.360 nan 0.000 0.467 6 E N 0.312 120.544 120.200 0.054 0.000 2.274 6 E HA -0.095 4.255 4.350 0.000 0.000 0.194 6 E C 2.052 178.631 176.600 -0.035 0.000 0.996 6 E CA 0.425 56.833 56.400 0.013 0.000 0.840 6 E CB -0.006 29.678 29.700 -0.027 0.000 0.772 6 E HN 0.443 nan 8.360 nan 0.000 0.491 7 L N -0.687 120.468 121.223 -0.113 0.000 2.465 7 L HA -0.039 4.301 4.340 0.000 0.000 0.224 7 L C 0.871 177.490 176.870 -0.419 0.000 1.145 7 L CA 0.465 55.078 54.840 -0.378 0.000 0.834 7 L CB -0.152 41.455 42.059 -0.754 0.000 0.944 7 L HN 0.005 nan 8.230 nan 0.000 0.451 8 F N -1.097 118.878 119.950 0.041 0.000 2.850 8 F HA 0.086 4.613 4.527 0.000 0.000 0.306 8 F C 2.009 177.870 175.800 0.102 0.000 1.162 8 F CA -0.053 58.004 58.000 0.095 0.000 1.327 8 F CB -0.259 38.762 39.000 0.035 0.000 0.953 8 F HN -0.028 nan 8.300 nan 0.000 0.507 9 T N -3.110 111.543 114.554 0.164 0.000 2.978 9 T HA 0.265 4.615 4.350 0.000 0.000 0.262 9 T C 1.243 176.031 174.700 0.147 0.000 1.063 9 T CA 0.770 62.951 62.100 0.135 0.000 1.140 9 T CB -0.102 68.809 68.868 0.073 0.000 0.886 9 T HN 0.237 nan 8.240 nan 0.000 0.470 10 G N 0.570 109.454 108.800 0.140 0.000 3.107 10 G HA2 0.573 4.533 3.960 0.000 0.000 0.232 10 G HA3 0.573 4.533 3.960 0.000 0.000 0.232 10 G C -1.136 173.873 174.900 0.182 0.000 1.339 10 G CA -0.699 44.486 45.100 0.141 0.000 1.033 10 G HN 0.239 nan 8.290 nan 0.000 0.567 11 V N 0.250 120.245 119.914 0.135 0.000 2.488 11 V HA 0.401 4.521 4.120 0.000 0.000 0.277 11 V C -0.069 176.101 176.094 0.127 0.000 1.046 11 V CA -0.295 62.080 62.300 0.125 0.000 0.986 11 V CB 1.015 32.871 31.823 0.054 0.000 0.989 11 V HN 0.364 nan 8.190 nan 0.000 0.475 12 V N 7.467 127.492 119.914 0.185 0.000 2.555 12 V HA 0.420 4.540 4.120 0.000 0.000 0.302 12 V C -2.367 173.779 176.094 0.088 0.000 1.038 12 V CA -2.123 60.291 62.300 0.189 0.000 0.887 12 V CB 2.148 34.184 31.823 0.354 0.000 0.991 12 V HN 0.728 nan 8.190 nan 0.000 0.434 13 P HA 0.372 nan 4.420 nan 0.000 0.271 13 P C -0.841 176.447 177.300 -0.021 0.000 1.218 13 P CA 0.045 63.139 63.100 -0.011 0.000 0.780 13 P CB 0.612 32.311 31.700 -0.001 0.000 0.901 14 I N 2.357 122.878 120.570 -0.080 0.000 2.569 14 I HA 0.423 4.593 4.170 0.000 0.000 0.296 14 I C -0.620 175.451 176.117 -0.077 0.000 1.028 14 I CA -0.943 60.310 61.300 -0.078 0.000 1.082 14 I CB 1.864 39.773 38.000 -0.152 0.000 1.264 14 I HN 0.127 nan 8.210 nan 0.000 0.429 15 L N 6.601 127.798 121.223 -0.044 0.000 2.401 15 L HA 0.719 5.059 4.340 0.000 0.000 0.266 15 L C -1.281 175.597 176.870 0.013 0.000 0.991 15 L CA -0.677 54.146 54.840 -0.029 0.000 0.818 15 L CB 2.192 44.239 42.059 -0.020 0.000 1.321 15 L HN 0.310 nan 8.230 nan 0.000 0.413 16 V N 3.806 123.748 119.914 0.046 0.000 2.668 16 V HA 0.548 4.668 4.120 0.000 0.000 0.304 16 V C -0.832 175.349 176.094 0.145 0.000 1.071 16 V CA -0.786 61.594 62.300 0.132 0.000 0.894 16 V CB 2.212 34.209 31.823 0.290 0.000 1.008 16 V HN 0.683 nan 8.190 nan 0.000 0.425 17 E N 3.876 124.144 120.200 0.113 0.000 2.234 17 E HA 0.693 5.043 4.350 0.000 0.000 0.266 17 E C -1.425 175.220 176.600 0.074 0.000 0.877 17 E CA -0.709 55.746 56.400 0.092 0.000 0.758 17 E CB 3.099 32.831 29.700 0.052 0.000 1.170 17 E HN 0.531 nan 8.360 nan 0.000 0.415 18 L N 2.307 123.568 121.223 0.062 0.000 2.408 18 L HA 0.499 4.839 4.340 0.000 0.000 0.268 18 L C -1.414 175.397 176.870 -0.097 0.000 0.986 18 L CA -0.318 54.520 54.840 -0.003 0.000 0.820 18 L CB 1.849 43.921 42.059 0.022 0.000 1.303 18 L HN 0.241 nan 8.230 nan 0.000 0.411 19 D N 4.389 124.687 120.400 -0.170 0.000 2.440 19 D HA 0.568 5.209 4.640 0.000 0.000 0.239 19 D C -0.284 175.747 176.300 -0.448 0.000 1.084 19 D CA -0.109 53.730 54.000 -0.270 0.000 0.843 19 D CB 2.060 42.766 40.800 -0.158 0.000 1.097 19 D HN 0.794 nan 8.370 nan 0.000 0.531 20 G N 0.787 109.031 108.800 -0.927 0.000 2.489 20 G HA2 0.502 4.462 3.960 0.000 0.000 0.327 20 G HA3 0.502 4.462 3.960 0.000 0.000 0.327 20 G C -0.933 173.504 174.900 -0.772 0.000 1.189 20 G CA -0.352 44.044 45.100 -1.173 0.000 0.962 20 G HN 0.307 nan 8.290 nan 0.000 0.486 21 D N -0.059 120.161 120.400 -0.299 0.000 2.419 21 D HA 0.273 4.913 4.640 0.000 0.000 0.219 21 D C -1.467 174.889 176.300 0.092 0.000 1.349 21 D CA -0.182 53.799 54.000 -0.032 0.000 0.964 21 D CB 1.822 42.587 40.800 -0.057 0.000 1.463 21 D HN 0.168 nan 8.370 nan 0.000 0.573 22 V N 4.022 124.057 119.914 0.201 0.000 2.444 22 V HA 0.335 4.455 4.120 0.000 0.000 0.294 22 V C 0.201 176.416 176.094 0.202 0.000 1.022 22 V CA -0.783 61.626 62.300 0.182 0.000 0.850 22 V CB 1.397 33.242 31.823 0.035 0.000 0.992 22 V HN 0.633 nan 8.190 nan 0.000 0.426 23 N N 4.151 122.973 118.700 0.203 0.000 2.705 23 N HA -0.207 4.533 4.740 0.000 0.000 0.255 23 N C 1.217 176.684 175.510 -0.072 0.000 1.008 23 N CA 1.662 54.792 53.050 0.133 0.000 0.742 23 N CB -0.994 37.625 38.487 0.220 0.000 0.906 23 N HN 1.469 nan 8.380 nan 0.000 0.541 24 G N -1.760 106.999 108.800 -0.069 0.000 2.220 24 G HA2 -0.382 3.578 3.960 0.000 0.000 0.269 24 G HA3 -0.382 3.578 3.960 0.000 0.000 0.269 24 G C -0.079 174.685 174.900 -0.226 0.000 0.977 24 G CA 0.743 45.742 45.100 -0.169 0.000 0.634 24 G HN 0.756 nan 8.290 nan 0.000 0.539 25 H N 1.319 120.427 119.070 0.064 0.000 2.782 25 H HA 0.511 5.067 4.556 0.000 0.000 0.285 25 H C 0.515 175.950 175.328 0.179 0.000 1.093 25 H CA -0.016 56.084 56.048 0.087 0.000 1.410 25 H CB 0.666 30.457 29.762 0.048 0.000 1.439 25 H HN 0.268 nan 8.280 nan 0.000 0.469 26 K N 4.217 124.745 120.400 0.215 0.000 2.172 26 K HA 0.405 4.725 4.320 0.000 0.000 0.276 26 K C -0.827 175.925 176.600 0.253 0.000 1.013 26 K CA -0.535 55.833 56.287 0.135 0.000 0.913 26 K CB 1.185 33.700 32.500 0.024 0.000 1.055 26 K HN 0.453 nan 8.250 nan 0.000 0.461 27 F N -2.213 117.721 119.950 -0.027 0.000 2.831 27 F HA 0.644 5.171 4.527 0.000 0.000 0.318 27 F C -1.165 174.617 175.800 -0.029 0.000 1.174 27 F CA -1.088 56.891 58.000 -0.035 0.000 0.918 27 F CB 1.352 40.307 39.000 -0.074 0.000 1.364 27 F HN 0.273 nan 8.300 nan 0.000 0.475 28 S N 0.425 116.195 115.700 0.117 0.000 2.533 28 S HA 0.723 5.194 4.470 0.000 0.000 0.271 28 S C -1.411 173.298 174.600 0.182 0.000 1.143 28 S CA -0.501 57.721 58.200 0.036 0.000 0.891 28 S CB 1.825 65.035 63.200 0.017 0.000 1.105 28 S HN 1.497 nan 8.310 nan 0.000 0.468 29 V N -0.038 119.988 119.914 0.187 0.000 2.789 29 V HA 0.938 5.058 4.120 0.000 0.000 0.311 29 V C -0.606 175.654 176.094 0.276 0.000 1.073 29 V CA -0.413 62.066 62.300 0.298 0.000 0.921 29 V CB 1.888 33.952 31.823 0.403 0.000 1.009 29 V HN 0.712 nan 8.190 nan 0.000 0.426 30 S N 2.607 118.480 115.700 0.288 0.000 2.482 30 S HA 0.926 5.396 4.470 0.000 0.000 0.303 30 S C 0.138 174.874 174.600 0.227 0.000 1.091 30 S CA -0.084 58.243 58.200 0.212 0.000 1.057 30 S CB 1.625 64.897 63.200 0.121 0.000 1.031 30 S HN 1.519 nan 8.310 nan 0.000 0.485 31 G N 1.514 110.392 108.800 0.131 0.000 2.571 31 G HA2 0.722 4.682 3.960 0.000 0.000 0.304 31 G HA3 0.722 4.682 3.960 0.000 0.000 0.304 31 G C -1.574 173.189 174.900 -0.228 0.000 1.314 31 G CA -0.844 44.121 45.100 -0.225 0.000 0.975 31 G HN 0.605 nan 8.290 nan 0.000 0.485 32 E N -0.056 119.945 120.200 -0.332 0.000 2.392 32 E HA 0.831 5.181 4.350 0.000 0.000 0.279 32 E C 0.086 176.526 176.600 -0.266 0.000 0.964 32 E CA -0.359 55.907 56.400 -0.224 0.000 0.777 32 E CB 1.644 31.262 29.700 -0.136 0.000 1.249 32 E HN 1.349 nan 8.360 nan 0.000 0.449 33 G N 0.642 109.314 108.800 -0.213 0.000 2.498 33 G HA2 0.467 4.427 3.960 0.000 0.000 0.181 33 G HA3 0.467 4.427 3.960 0.000 0.000 0.181 33 G C -1.560 173.224 174.900 -0.194 0.000 1.169 33 G CA -0.113 44.859 45.100 -0.214 0.000 0.992 33 G HN 0.953 nan 8.290 nan 0.000 0.490 34 E N -1.203 118.855 120.200 -0.236 0.000 2.430 34 E HA 0.612 4.962 4.350 0.000 0.000 0.279 34 E C -0.641 175.715 176.600 -0.406 0.000 1.003 34 E CA -0.811 55.441 56.400 -0.246 0.000 0.801 34 E CB 1.781 31.394 29.700 -0.146 0.000 1.313 34 E HN 1.306 nan 8.360 nan 0.000 0.459 35 G N 0.365 108.855 108.800 -0.517 0.000 2.571 35 G HA2 0.469 4.429 3.960 0.000 0.000 0.304 35 G HA3 0.469 4.429 3.960 0.000 0.000 0.304 35 G C -1.587 173.282 174.900 -0.051 0.000 1.314 35 G CA -0.462 44.159 45.100 -0.799 0.000 0.975 35 G HN 0.435 nan 8.290 nan 0.000 0.485 36 D N 1.341 121.821 120.400 0.133 0.000 2.363 36 D HA 0.413 5.053 4.640 0.000 0.000 0.258 36 D C 1.218 177.763 176.300 0.407 0.000 1.259 36 D CA -0.097 54.090 54.000 0.311 0.000 0.921 36 D CB 1.321 42.249 40.800 0.213 0.000 1.201 36 D HN 0.371 nan 8.370 nan 0.000 0.524 37 A N 2.279 125.410 122.820 0.519 0.000 1.978 37 A HA -0.174 4.146 4.320 0.000 0.000 0.220 37 A C 2.036 179.771 177.584 0.252 0.000 1.170 37 A CA 1.841 54.094 52.037 0.359 0.000 0.636 37 A CB -0.425 18.728 19.000 0.254 0.000 0.810 37 A HN 0.541 nan 8.150 nan 0.000 0.448 38 T N -1.327 113.380 114.554 0.255 0.000 2.653 38 T HA -0.215 4.135 4.350 0.000 0.000 0.268 38 T C 1.453 176.161 174.700 0.013 0.000 1.035 38 T CA 2.177 64.349 62.100 0.121 0.000 1.154 38 T CB -0.410 68.540 68.868 0.137 0.000 0.862 38 T HN 0.654 nan 8.240 nan 0.000 0.441 39 Y N 0.082 120.464 120.300 0.138 0.000 2.478 39 Y HA 0.392 4.942 4.550 0.000 0.000 0.261 39 Y C 1.784 177.787 175.900 0.172 0.000 1.127 39 Y CA -0.253 57.932 58.100 0.142 0.000 1.288 39 Y CB 0.002 38.557 38.460 0.159 0.000 1.084 39 Y HN 0.303 nan 8.280 nan 0.000 0.530 40 G N 1.789 110.767 108.800 0.297 0.000 2.314 40 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 40 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 40 G C -0.110 174.922 174.900 0.220 0.000 1.059 40 G CA 0.549 45.786 45.100 0.228 0.000 0.982 40 G HN 0.481 nan 8.290 nan 0.000 0.505 41 K N -0.705 119.790 120.400 0.160 0.000 2.426 41 K HA 0.878 5.198 4.320 0.000 0.000 0.251 41 K C -0.469 175.998 176.600 -0.221 0.000 0.941 41 K CA -1.336 54.882 56.287 -0.115 0.000 0.808 41 K CB 2.210 34.631 32.500 -0.133 0.000 1.265 41 K HN 0.147 nan 8.250 nan 0.000 0.432 42 L N 1.240 122.246 121.223 -0.361 0.000 2.354 42 L HA 0.552 4.892 4.340 0.000 0.000 0.264 42 L C -0.791 175.876 176.870 -0.338 0.000 1.008 42 L CA -1.003 53.626 54.840 -0.351 0.000 0.819 42 L CB 2.714 44.593 42.059 -0.299 0.000 1.339 42 L HN 0.805 nan 8.230 nan 0.000 0.420 43 T N 3.109 117.486 114.554 -0.295 0.000 2.949 43 T HA 0.673 5.023 4.350 0.000 0.000 0.300 43 T C -0.706 173.842 174.700 -0.253 0.000 0.988 43 T CA -0.343 61.609 62.100 -0.245 0.000 0.993 43 T CB 1.104 69.848 68.868 -0.207 0.000 0.984 43 T HN 0.267 nan 8.240 nan 0.000 0.442 44 L N 2.206 123.275 121.223 -0.256 0.000 2.415 44 L HA 0.679 5.019 4.340 0.000 0.000 0.256 44 L C -0.634 175.989 176.870 -0.412 0.000 1.010 44 L CA -1.065 53.537 54.840 -0.395 0.000 0.826 44 L CB 2.854 44.592 42.059 -0.536 0.000 1.405 44 L HN 0.348 nan 8.230 nan 0.000 0.410 45 K N 1.369 121.450 120.400 -0.532 0.000 2.471 45 K HA 0.630 4.950 4.320 0.000 0.000 0.252 45 K C -1.853 174.444 176.600 -0.505 0.000 0.938 45 K CA -0.408 55.661 56.287 -0.363 0.000 0.796 45 K CB 1.379 33.762 32.500 -0.195 0.000 1.161 45 K HN 0.283 nan 8.250 nan 0.000 0.425 46 F N 4.113 123.998 119.950 -0.108 0.000 2.492 46 F HA 0.552 5.079 4.527 0.000 0.000 0.327 46 F C 0.091 175.896 175.800 0.008 0.000 1.079 46 F CA -0.908 57.066 58.000 -0.044 0.000 0.967 46 F CB 1.399 40.361 39.000 -0.062 0.000 1.169 46 F HN 0.172 nan 8.300 nan 0.000 0.472 47 I N 1.925 122.727 120.570 0.387 0.000 2.569 47 I HA 0.125 4.295 4.170 0.000 0.000 0.290 47 I C -0.935 175.455 176.117 0.455 0.000 1.088 47 I CA -0.560 60.965 61.300 0.376 0.000 1.047 47 I CB 1.709 39.827 38.000 0.198 0.000 1.237 47 I HN 0.577 nan 8.210 nan 0.000 0.421 48 C N 6.292 125.886 119.300 0.490 0.000 2.218 48 C HA 0.189 4.649 4.460 0.000 0.000 0.353 48 C C 1.932 177.050 174.990 0.212 0.000 1.070 48 C CA -0.056 59.155 59.018 0.322 0.000 1.497 48 C CB -1.341 26.527 27.740 0.213 0.000 1.951 48 C HN 0.972 nan 8.230 nan 0.000 0.493 49 T N 0.513 115.177 114.554 0.183 0.000 3.007 49 T HA -0.150 4.200 4.350 0.000 0.000 0.270 49 T C 1.361 176.121 174.700 0.099 0.000 1.107 49 T CA 1.881 64.055 62.100 0.124 0.000 1.118 49 T CB -0.443 68.487 68.868 0.105 0.000 0.889 49 T HN 0.807 nan 8.240 nan 0.000 0.506 50 T N -2.289 112.332 114.554 0.112 0.000 3.107 50 T HA 0.591 4.941 4.350 0.000 0.000 0.249 50 T C 1.295 176.041 174.700 0.077 0.000 1.096 50 T CA 0.178 62.333 62.100 0.092 0.000 1.012 50 T CB 0.014 68.950 68.868 0.114 0.000 0.977 50 T HN 0.902 nan 8.240 nan 0.000 0.527 51 G N 0.950 109.797 108.800 0.078 0.000 2.253 51 G HA2 0.332 4.292 3.960 0.000 0.000 0.190 51 G HA3 0.332 4.292 3.960 0.000 0.000 0.190 51 G C -0.389 174.531 174.900 0.034 0.000 1.274 51 G CA -0.289 44.842 45.100 0.052 0.000 1.275 51 G HN 0.648 nan 8.290 nan 0.000 0.518 52 K N 0.178 120.570 120.400 -0.013 0.000 2.218 52 K HA 0.771 5.091 4.320 0.000 0.000 0.276 52 K C 0.424 176.926 176.600 -0.163 0.000 1.022 52 K CA -0.260 55.987 56.287 -0.067 0.000 0.946 52 K CB 0.793 33.239 32.500 -0.090 0.000 1.000 52 K HN 0.923 nan 8.250 nan 0.000 0.468 53 L N 4.608 125.666 121.223 -0.275 0.000 2.360 53 L HA 0.173 4.513 4.340 0.000 0.000 0.276 53 L C -0.906 175.703 176.870 -0.434 0.000 1.121 53 L CA -1.639 52.880 54.840 -0.536 0.000 0.845 53 L CB 1.837 43.386 42.059 -0.849 0.000 1.143 53 L HN 0.738 nan 8.230 nan 0.000 0.452 54 P HA -0.038 nan 4.420 nan 0.000 0.237 54 P C -0.148 176.891 177.300 -0.435 0.000 1.178 54 P CA 0.622 63.479 63.100 -0.405 0.000 0.766 54 P CB 0.098 31.544 31.700 -0.423 0.000 0.876 55 V N -5.432 114.132 119.914 -0.583 0.000 3.078 55 V HA 0.669 4.789 4.120 0.000 0.000 0.311 55 V C -3.231 172.552 176.094 -0.518 0.000 1.138 55 V CA -3.387 58.522 62.300 -0.652 0.000 1.007 55 V CB 1.441 32.938 31.823 -0.544 0.000 1.045 55 V HN -0.349 nan 8.190 nan 0.000 0.432 56 P HA 0.204 nan 4.420 nan 0.000 0.271 56 P C -0.118 177.155 177.300 -0.046 0.000 1.216 56 P CA 0.210 63.236 63.100 -0.124 0.000 0.776 56 P CB 0.398 32.063 31.700 -0.057 0.000 0.881 57 W N 3.926 125.289 121.300 0.105 0.000 2.321 57 W HA -0.135 4.525 4.660 0.000 0.000 0.306 57 W C -0.681 175.894 176.519 0.094 0.000 1.217 57 W CA 1.382 58.789 57.345 0.103 0.000 1.257 57 W CB -2.340 27.259 29.460 0.232 0.000 1.145 57 W HN 0.553 nan 8.180 nan 0.000 0.509 58 P HA -0.197 nan 4.420 nan 0.000 0.219 58 P C 1.649 179.235 177.300 0.478 0.000 1.146 58 P CA 2.757 66.108 63.100 0.418 0.000 0.808 58 P CB -0.511 31.469 31.700 0.466 0.000 0.779 59 T N -3.274 111.442 114.554 0.270 0.000 2.962 59 T HA -0.060 4.291 4.350 0.000 0.000 0.270 59 T C 1.566 176.556 174.700 0.483 0.000 1.088 59 T CA 0.971 63.274 62.100 0.337 0.000 1.127 59 T CB -1.054 67.944 68.868 0.217 0.000 0.883 59 T HN 0.074 nan 8.240 nan 0.000 0.493 60 L N 0.338 121.740 121.223 0.297 0.000 2.529 60 L HA 0.197 4.537 4.340 0.000 0.000 0.223 60 L C 2.621 179.572 176.870 0.135 0.000 1.113 60 L CA -0.122 54.837 54.840 0.199 0.000 0.861 60 L CB -0.419 41.681 42.059 0.069 0.000 1.012 60 L HN 0.093 nan 8.230 nan 0.000 0.461 61 V N 1.008 120.996 119.914 0.124 0.000 2.226 61 V HA -0.426 3.694 4.120 0.000 0.000 0.254 61 V C 2.790 178.879 176.094 -0.009 0.000 1.065 61 V CA 2.974 65.232 62.300 -0.070 0.000 1.039 61 V CB -1.247 30.351 31.823 -0.375 0.000 0.653 61 V HN 0.708 nan 8.190 nan 0.000 0.450 62 T N -3.245 111.394 114.554 0.143 0.000 2.822 62 T HA -0.227 4.123 4.350 0.000 0.000 0.270 62 T C 1.581 176.407 174.700 0.211 0.000 1.064 62 T CA 2.104 64.322 62.100 0.196 0.000 1.131 62 T CB -0.607 68.464 68.868 0.339 0.000 0.858 62 T HN 0.549 nan 8.240 nan 0.000 0.483 63 T N 1.518 116.191 114.554 0.198 0.000 2.901 63 T HA 0.333 4.683 4.350 0.000 0.000 0.252 63 T C 1.070 175.831 174.700 0.101 0.000 1.035 63 T CA -0.095 62.104 62.100 0.165 0.000 1.142 63 T CB -0.320 68.635 68.868 0.145 0.000 0.869 63 T HN 0.296 nan 8.240 nan 0.000 0.442 69 Q N 0.566 120.280 119.800 -0.143 0.000 2.561 69 Q HA -0.076 4.264 4.340 0.000 0.000 0.217 69 Q C 1.954 177.576 176.000 -0.630 0.000 0.980 69 Q CA 1.637 57.120 55.803 -0.533 0.000 0.927 69 Q CB -0.137 27.957 28.738 -1.074 0.000 0.980 69 Q HN 1.134 nan 8.270 nan 0.000 0.525 70 C N -1.981 117.115 119.300 -0.340 0.000 2.491 70 C HA 0.081 4.541 4.460 0.000 0.000 0.277 70 C C 1.425 175.963 174.990 -0.753 0.000 1.455 70 C CA -0.444 58.307 59.018 -0.444 0.000 1.758 70 C CB -1.186 26.288 27.740 -0.442 0.000 1.745 70 C HN 0.253 nan 8.230 nan 0.000 0.558 71 F N 2.103 121.911 119.950 -0.237 0.000 2.693 71 F HA 0.247 4.774 4.527 0.000 0.000 0.303 71 F C 1.417 177.181 175.800 -0.060 0.000 1.097 71 F CA -0.127 57.803 58.000 -0.116 0.000 1.330 71 F CB -0.317 38.672 39.000 -0.019 0.000 1.067 71 F HN 0.047 nan 8.300 nan 0.000 0.565 72 S N 0.782 116.498 115.700 0.027 0.000 2.585 72 S HA 0.149 4.619 4.470 0.000 0.000 0.273 72 S C 0.496 175.145 174.600 0.082 0.000 1.339 72 S CA -0.648 57.565 58.200 0.021 0.000 1.028 72 S CB 0.807 63.968 63.200 -0.066 0.000 0.906 72 S HN 0.221 nan 8.310 nan 0.000 0.528 73 R N 1.908 122.420 120.500 0.020 0.000 2.205 73 R HA 0.181 4.521 4.340 0.000 0.000 0.342 73 R C -1.619 174.647 176.300 -0.057 0.000 1.058 73 R CA -0.169 55.954 56.100 0.038 0.000 0.904 73 R CB 0.017 30.338 30.300 0.034 0.000 1.089 73 R HN 0.608 nan 8.270 nan 0.000 0.471 74 Y N 6.118 126.402 120.300 -0.027 0.000 2.341 74 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 74 Y C -1.705 174.139 175.900 -0.093 0.000 0.997 74 Y CA -2.158 55.903 58.100 -0.065 0.000 1.149 74 Y CB 1.286 39.713 38.460 -0.055 0.000 1.171 74 Y HN 0.563 nan 8.280 nan 0.000 0.494 75 P HA -0.032 nan 4.420 nan 0.000 0.267 75 P C -0.051 177.212 177.300 -0.063 0.000 1.201 75 P CA 0.287 63.352 63.100 -0.059 0.000 0.775 75 P CB 0.853 32.476 31.700 -0.128 0.000 0.854 76 D N -0.232 120.173 120.400 0.008 0.000 2.221 76 D HA -0.193 4.447 4.640 0.000 0.000 0.204 76 D C 1.382 177.659 176.300 -0.039 0.000 0.982 76 D CA 1.198 55.195 54.000 -0.005 0.000 0.857 76 D CB -0.443 40.362 40.800 0.009 0.000 0.934 76 D HN 0.605 nan 8.370 nan 0.000 0.475 77 H N 0.299 119.276 119.070 -0.154 0.000 2.547 77 H HA 0.115 4.671 4.556 0.000 0.000 0.274 77 H C 0.626 175.886 175.328 -0.113 0.000 1.024 77 H CA 0.363 56.253 56.048 -0.264 0.000 1.155 77 H CB -0.448 28.953 29.762 -0.601 0.000 1.344 77 H HN 0.325 nan 8.280 nan 0.000 0.598 78 M N -1.446 117.961 119.600 -0.321 0.000 4.510 78 M HA 0.314 4.794 4.480 0.000 0.000 0.567 78 M C -0.497 175.833 176.300 0.051 0.000 2.034 78 M CA -0.371 54.840 55.300 -0.148 0.000 0.564 78 M CB 0.534 32.873 32.600 -0.435 0.000 1.478 78 M HN -0.185 nan 8.290 nan 0.000 0.607 79 K N 0.918 121.317 120.400 -0.002 0.000 2.525 79 K HA 0.169 4.489 4.320 0.000 0.000 0.192 79 K C 1.432 177.960 176.600 -0.120 0.000 1.029 79 K CA 0.466 56.721 56.287 -0.054 0.000 1.029 79 K CB 0.197 32.673 32.500 -0.040 0.000 0.814 79 K HN 0.524 nan 8.250 nan 0.000 0.503 80 R N -0.161 120.295 120.500 -0.073 0.000 2.275 80 R HA -0.015 4.326 4.340 0.000 0.000 0.199 80 R C 0.403 176.467 176.300 -0.392 0.000 0.989 80 R CA 0.691 56.659 56.100 -0.221 0.000 1.016 80 R CB 0.087 30.232 30.300 -0.258 0.000 0.918 80 R HN 0.262 nan 8.270 nan 0.000 0.473 81 H N -0.800 118.132 119.070 -0.230 0.000 2.488 81 H HA 0.142 4.698 4.556 0.000 0.000 0.294 81 H C -0.731 174.361 175.328 -0.393 0.000 1.088 81 H CA -0.370 55.519 56.048 -0.266 0.000 1.086 81 H CB 0.130 29.677 29.762 -0.359 0.000 1.569 81 H HN -0.077 nan 8.280 nan 0.000 0.548 82 D N 0.447 120.567 120.400 -0.466 0.000 2.493 82 D HA -0.030 4.610 4.640 0.000 0.000 0.235 82 D C 0.731 176.851 176.300 -0.300 0.000 1.117 82 D CA -0.531 53.042 54.000 -0.711 0.000 0.930 82 D CB -0.260 39.972 40.800 -0.947 0.000 1.010 82 D HN 0.223 nan 8.370 nan 0.000 0.514 83 F N 3.264 122.992 119.950 -0.371 0.000 2.113 83 F HA -0.127 4.400 4.527 0.000 0.000 0.297 83 F C 1.338 176.969 175.800 -0.281 0.000 1.103 83 F CA 1.281 59.063 58.000 -0.362 0.000 1.248 83 F CB -0.233 38.459 39.000 -0.513 0.000 0.999 83 F HN 0.190 nan 8.300 nan 0.000 0.475 84 F N 1.053 120.946 119.950 -0.094 0.000 2.147 84 F HA -0.231 4.296 4.527 0.000 0.000 0.301 84 F C 2.334 178.062 175.800 -0.120 0.000 1.084 84 F CA 1.978 59.916 58.000 -0.104 0.000 1.268 84 F CB -0.753 38.255 39.000 0.013 0.000 1.009 84 F HN 0.006 nan 8.300 nan 0.000 0.486 85 K N -0.748 119.630 120.400 -0.037 0.000 2.350 85 K HA 0.022 4.342 4.320 0.000 0.000 0.196 85 K C 2.296 178.884 176.600 -0.019 0.000 1.084 85 K CA 0.803 57.075 56.287 -0.026 0.000 0.967 85 K CB 0.046 32.470 32.500 -0.126 0.000 0.950 85 K HN 0.218 nan 8.250 nan 0.000 0.512 86 S N 1.428 117.042 115.700 -0.143 0.000 2.365 86 S HA -0.189 4.281 4.470 0.000 0.000 0.225 86 S C 2.012 176.537 174.600 -0.125 0.000 1.039 86 S CA 1.433 59.544 58.200 -0.148 0.000 1.033 86 S CB -0.274 62.797 63.200 -0.215 0.000 0.887 86 S HN 0.248 nan 8.310 nan 0.000 0.447 87 A N 0.131 122.830 122.820 -0.202 0.000 2.345 87 A HA 0.501 4.822 4.320 0.000 0.000 0.225 87 A C 1.866 179.449 177.584 -0.002 0.000 1.243 87 A CA 0.067 52.008 52.037 -0.161 0.000 0.875 87 A CB -0.397 18.351 19.000 -0.420 0.000 0.929 87 A HN 0.442 nan 8.150 nan 0.000 0.502 88 M N 0.690 120.340 119.600 0.082 0.000 2.132 88 M HA 0.003 4.483 4.480 0.000 0.000 0.263 88 M C -0.905 175.528 176.300 0.222 0.000 1.065 88 M CA 0.873 56.315 55.300 0.238 0.000 1.122 88 M CB -1.649 31.246 32.600 0.492 0.000 1.365 88 M HN 0.164 nan 8.290 nan 0.000 0.411 89 P HA -0.174 nan 4.420 nan 0.000 0.210 89 P C 1.089 178.469 177.300 0.133 0.000 1.185 89 P CA 1.630 64.757 63.100 0.046 0.000 0.924 89 P CB -0.350 31.312 31.700 -0.064 0.000 0.786 90 E N -0.502 119.738 120.200 0.068 0.000 2.204 90 E HA 0.066 4.416 4.350 0.000 0.000 0.195 90 E C 1.221 177.855 176.600 0.056 0.000 0.990 90 E CA 0.684 57.119 56.400 0.057 0.000 0.821 90 E CB -0.545 29.178 29.700 0.038 0.000 0.750 90 E HN 0.319 nan 8.360 nan 0.000 0.477 91 G N 0.493 109.328 108.800 0.060 0.000 2.725 91 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 91 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 91 G C -0.688 174.226 174.900 0.022 0.000 1.357 91 G CA -0.205 44.874 45.100 -0.036 0.000 0.866 91 G HN 0.266 nan 8.290 nan 0.000 0.548 92 Y N -3.385 116.976 120.300 0.102 0.000 2.665 92 Y HA 0.792 5.342 4.550 0.000 0.000 0.336 92 Y C -0.083 175.912 175.900 0.160 0.000 1.085 92 Y CA -1.636 56.551 58.100 0.145 0.000 1.096 92 Y CB 1.081 39.675 38.460 0.224 0.000 1.301 92 Y HN 0.736 nan 8.280 nan 0.000 0.493 93 V N 2.307 122.495 119.914 0.456 0.000 2.350 93 V HA 0.346 4.466 4.120 0.000 0.000 0.276 93 V C -0.572 175.751 176.094 0.381 0.000 1.028 93 V CA -0.520 61.975 62.300 0.325 0.000 0.860 93 V CB 0.938 32.886 31.823 0.209 0.000 0.990 93 V HN 0.814 nan 8.190 nan 0.000 0.453 94 Q N 4.181 124.206 119.800 0.375 0.000 2.325 94 Q HA 0.505 4.845 4.340 0.000 0.000 0.262 94 Q C -0.779 175.356 176.000 0.226 0.000 0.968 94 Q CA -0.398 55.599 55.803 0.325 0.000 0.877 94 Q CB 1.419 30.407 28.738 0.417 0.000 1.253 94 Q HN 0.787 nan 8.270 nan 0.000 0.448 95 E N 3.400 123.715 120.200 0.191 0.000 2.266 95 E HA 0.569 4.919 4.350 0.000 0.000 0.268 95 E C -1.004 175.707 176.600 0.184 0.000 0.879 95 E CA -0.878 55.625 56.400 0.172 0.000 0.762 95 E CB 2.147 31.942 29.700 0.158 0.000 1.199 95 E HN 0.444 nan 8.360 nan 0.000 0.422 96 R N 0.744 121.353 120.500 0.182 0.000 2.774 96 R HA 0.510 4.850 4.340 0.000 0.000 0.272 96 R C -1.220 175.173 176.300 0.154 0.000 1.000 96 R CA -0.798 55.411 56.100 0.183 0.000 0.906 96 R CB 2.570 32.982 30.300 0.187 0.000 1.227 96 R HN 0.393 nan 8.270 nan 0.000 0.468 97 T N 2.540 117.168 114.554 0.123 0.000 2.930 97 T HA 0.450 4.800 4.350 0.000 0.000 0.313 97 T C -0.298 174.358 174.700 -0.073 0.000 1.019 97 T CA -0.423 61.713 62.100 0.061 0.000 1.004 97 T CB 0.442 69.340 68.868 0.049 0.000 0.987 97 T HN 0.300 nan 8.240 nan 0.000 0.456 98 I N 2.695 123.199 120.570 -0.110 0.000 2.330 98 I HA 0.364 4.534 4.170 0.000 0.000 0.289 98 I C 0.218 176.184 176.117 -0.251 0.000 1.001 98 I CA -0.487 60.575 61.300 -0.397 0.000 1.193 98 I CB 1.436 39.152 38.000 -0.472 0.000 1.345 98 I HN 0.439 nan 8.210 nan 0.000 0.461 99 S N 6.369 121.876 115.700 -0.320 0.000 2.438 99 S HA 0.506 4.976 4.470 0.000 0.000 0.316 99 S C -0.517 173.931 174.600 -0.253 0.000 1.084 99 S CA -0.474 57.620 58.200 -0.176 0.000 1.107 99 S CB 0.437 63.561 63.200 -0.127 0.000 0.981 99 S HN 0.247 nan 8.310 nan 0.000 0.466 100 F N 2.777 122.620 119.950 -0.179 0.000 2.368 100 F HA 0.345 4.872 4.527 0.000 0.000 0.362 100 F C 0.676 176.419 175.800 -0.095 0.000 1.137 100 F CA -1.178 56.756 58.000 -0.111 0.000 1.161 100 F CB 0.400 39.341 39.000 -0.098 0.000 1.265 100 F HN 0.353 nan 8.300 nan 0.000 0.530 101 K N 3.635 124.066 120.400 0.052 0.000 2.510 101 K HA -0.164 4.156 4.320 0.000 0.000 0.272 101 K C 0.182 176.803 176.600 0.036 0.000 1.025 101 K CA 0.743 57.046 56.287 0.026 0.000 1.134 101 K CB -0.234 32.281 32.500 0.025 0.000 0.827 101 K HN 0.644 nan 8.250 nan 0.000 0.485 102 D N 2.097 122.498 120.400 0.002 0.000 2.772 102 D HA -0.210 4.430 4.640 0.000 0.000 0.233 102 D C -0.477 175.812 176.300 -0.018 0.000 1.143 102 D CA 1.599 55.594 54.000 -0.008 0.000 0.700 102 D CB -0.736 40.068 40.800 0.006 0.000 1.076 102 D HN 0.734 nan 8.370 nan 0.000 0.430 103 D N -2.522 117.849 120.400 -0.049 0.000 2.970 103 D HA 0.472 5.112 4.640 0.000 0.000 0.344 103 D C 0.866 176.960 176.300 -0.344 0.000 1.365 103 D CA 0.159 54.086 54.000 -0.122 0.000 0.910 103 D CB 0.420 41.205 40.800 -0.025 0.000 1.445 103 D HN 0.025 nan 8.370 nan 0.000 0.532 104 G N -0.490 107.799 108.800 -0.852 0.000 2.466 104 G HA2 0.406 4.366 3.960 0.000 0.000 0.279 104 G HA3 0.406 4.366 3.960 0.000 0.000 0.279 104 G C -0.234 173.991 174.900 -1.125 0.000 1.410 104 G CA 0.365 44.459 45.100 -1.677 0.000 1.065 104 G HN 0.746 nan 8.290 nan 0.000 0.547 105 N N -3.930 114.166 118.700 -1.007 0.000 2.710 105 N HA 0.404 5.144 4.740 0.000 0.000 0.257 105 N C -1.978 173.726 175.510 0.323 0.000 1.327 105 N CA -0.850 52.145 53.050 -0.092 0.000 0.861 105 N CB 1.142 39.589 38.487 -0.067 0.000 1.532 105 N HN 0.344 nan 8.380 nan 0.000 0.499 106 Y N -0.117 120.403 120.300 0.367 0.000 2.409 106 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 106 Y C -0.223 175.765 175.900 0.146 0.000 1.033 106 Y CA -1.049 57.224 58.100 0.288 0.000 1.094 106 Y CB 1.991 40.644 38.460 0.322 0.000 1.210 106 Y HN 0.439 nan 8.280 nan 0.000 0.456 107 K N 2.413 122.989 120.400 0.294 0.000 2.559 107 K HA 0.414 4.734 4.320 0.000 0.000 0.249 107 K C -0.782 175.896 176.600 0.130 0.000 0.958 107 K CA -0.491 55.897 56.287 0.168 0.000 0.901 107 K CB 1.495 34.067 32.500 0.120 0.000 1.124 107 K HN 0.779 nan 8.250 nan 0.000 0.437 108 T N -0.020 114.614 114.554 0.133 0.000 2.912 108 T HA 0.558 4.908 4.350 0.000 0.000 0.288 108 T C -0.406 174.361 174.700 0.112 0.000 1.030 108 T CA -0.996 61.167 62.100 0.105 0.000 1.020 108 T CB 2.190 71.132 68.868 0.123 0.000 1.056 108 T HN 0.536 nan 8.240 nan 0.000 0.480 109 R N 0.929 121.485 120.500 0.093 0.000 2.510 109 R HA 0.655 4.995 4.340 0.000 0.000 0.287 109 R C -1.756 174.600 176.300 0.094 0.000 1.084 109 R CA -0.547 55.614 56.100 0.101 0.000 0.934 109 R CB 1.429 31.778 30.300 0.081 0.000 1.201 109 R HN 1.040 nan 8.270 nan 0.000 0.431 110 A N 3.461 126.355 122.820 0.123 0.000 2.515 110 A HA 0.577 4.897 4.320 0.000 0.000 0.296 110 A C -1.334 176.323 177.584 0.122 0.000 1.094 110 A CA -0.772 51.332 52.037 0.112 0.000 0.718 110 A CB 1.907 20.984 19.000 0.128 0.000 1.307 110 A HN 0.742 nan 8.150 nan 0.000 0.408 111 E N 0.782 121.026 120.200 0.072 0.000 2.185 111 E HA 0.473 4.823 4.350 0.000 0.000 0.261 111 E C -1.406 175.168 176.600 -0.044 0.000 0.879 111 E CA -0.617 55.805 56.400 0.037 0.000 0.756 111 E CB 2.123 31.842 29.700 0.032 0.000 1.152 111 E HN 0.335 nan 8.360 nan 0.000 0.416 112 V N 4.927 124.726 119.914 -0.191 0.000 2.347 112 V HA 0.382 4.502 4.120 0.000 0.000 0.280 112 V C 0.075 175.942 176.094 -0.379 0.000 1.021 112 V CA -0.328 61.763 62.300 -0.349 0.000 0.847 112 V CB 0.479 31.918 31.823 -0.641 0.000 0.990 112 V HN 0.662 nan 8.190 nan 0.000 0.444 113 K N 3.505 123.775 120.400 -0.216 0.000 2.556 113 K HA 0.587 4.908 4.320 0.000 0.000 0.289 113 K C -1.747 174.785 176.600 -0.113 0.000 1.040 113 K CA -0.923 55.307 56.287 -0.095 0.000 0.894 113 K CB 1.580 34.068 32.500 -0.020 0.000 1.547 113 K HN 0.197 nan 8.250 nan 0.000 0.417 114 F N 1.236 121.165 119.950 -0.035 0.000 2.404 114 F HA 0.312 4.839 4.527 0.000 0.000 0.339 114 F C -0.097 175.689 175.800 -0.023 0.000 1.105 114 F CA -0.189 57.792 58.000 -0.031 0.000 1.087 114 F CB 1.770 40.735 39.000 -0.058 0.000 1.143 114 F HN 0.426 nan 8.300 nan 0.000 0.491 115 E N 2.919 123.202 120.200 0.138 0.000 3.108 115 E HA 0.458 4.808 4.350 0.000 0.000 0.228 115 E C 0.433 177.087 176.600 0.090 0.000 1.176 115 E CA -0.298 56.153 56.400 0.084 0.000 0.881 115 E CB 1.008 30.730 29.700 0.035 0.000 1.354 115 E HN 0.892 nan 8.360 nan 0.000 0.400 116 G N 3.339 112.203 108.800 0.107 0.000 2.662 116 G HA2 -0.295 3.665 3.960 0.000 0.000 0.236 116 G HA3 -0.295 3.665 3.960 0.000 0.000 0.236 116 G C 0.208 175.186 174.900 0.131 0.000 1.212 116 G CA 0.137 45.286 45.100 0.080 0.000 0.968 116 G HN 0.533 nan 8.290 nan 0.000 0.576 117 D N 1.036 121.506 120.400 0.116 0.000 2.363 117 D HA 0.301 4.941 4.640 0.000 0.000 0.214 117 D C 1.176 177.607 176.300 0.218 0.000 1.093 117 D CA 1.318 55.404 54.000 0.144 0.000 0.837 117 D CB -0.025 40.813 40.800 0.062 0.000 0.948 117 D HN 1.036 nan 8.370 nan 0.000 0.507 118 T N -1.572 113.081 114.554 0.166 0.000 2.856 118 T HA 0.520 4.870 4.350 0.000 0.000 0.283 118 T C -0.441 174.163 174.700 -0.159 0.000 1.008 118 T CA -1.090 61.035 62.100 0.042 0.000 0.997 118 T CB 1.932 70.805 68.868 0.008 0.000 0.992 118 T HN 0.031 nan 8.240 nan 0.000 0.454 119 L N 3.928 124.952 121.223 -0.333 0.000 2.313 119 L HA 0.617 4.957 4.340 0.000 0.000 0.282 119 L C -0.841 175.909 176.870 -0.200 0.000 1.092 119 L CA -0.164 54.343 54.840 -0.555 0.000 0.831 119 L CB 0.615 42.455 42.059 -0.364 0.000 1.159 119 L HN 0.651 nan 8.230 nan 0.000 0.442 120 V N 4.788 124.591 119.914 -0.185 0.000 2.417 120 V HA 0.413 4.533 4.120 0.000 0.000 0.291 120 V C -0.402 175.661 176.094 -0.050 0.000 1.024 120 V CA -0.724 61.532 62.300 -0.073 0.000 0.861 120 V CB 1.646 33.442 31.823 -0.046 0.000 0.985 120 V HN 0.795 nan 8.190 nan 0.000 0.436 121 N N 4.517 123.220 118.700 0.005 0.000 2.558 121 N HA 0.344 5.085 4.740 0.000 0.000 0.242 121 N C -0.492 175.049 175.510 0.052 0.000 0.979 121 N CA -0.490 52.580 53.050 0.033 0.000 0.931 121 N CB 0.798 39.336 38.487 0.084 0.000 1.122 121 N HN 0.573 nan 8.380 nan 0.000 0.508 122 R N 3.340 123.862 120.500 0.036 0.000 2.207 122 R HA 0.447 4.787 4.340 0.000 0.000 0.334 122 R C -0.478 175.849 176.300 0.045 0.000 1.013 122 R CA -0.623 55.500 56.100 0.038 0.000 0.858 122 R CB 0.666 30.981 30.300 0.024 0.000 1.094 122 R HN 0.468 nan 8.270 nan 0.000 0.457 123 I N 0.802 121.398 120.570 0.042 0.000 2.648 123 I HA 0.293 4.463 4.170 0.000 0.000 0.304 123 I C 0.050 176.165 176.117 -0.004 0.000 1.009 123 I CA -0.580 60.741 61.300 0.035 0.000 1.114 123 I CB 1.751 39.778 38.000 0.044 0.000 1.293 123 I HN 0.476 nan 8.210 nan 0.000 0.449 124 E N 5.422 125.618 120.200 -0.006 0.000 2.255 124 E HA 0.527 4.877 4.350 0.000 0.000 0.256 124 E C -1.952 174.621 176.600 -0.045 0.000 0.887 124 E CA -0.581 55.796 56.400 -0.039 0.000 0.782 124 E CB 1.787 31.479 29.700 -0.014 0.000 1.214 124 E HN 0.674 nan 8.360 nan 0.000 0.417 125 L N 4.213 125.369 121.223 -0.112 0.000 2.362 125 L HA 0.635 4.975 4.340 0.000 0.000 0.271 125 L C -1.389 175.413 176.870 -0.114 0.000 1.002 125 L CA -0.621 54.150 54.840 -0.115 0.000 0.818 125 L CB 1.448 43.390 42.059 -0.195 0.000 1.298 125 L HN 0.466 nan 8.230 nan 0.000 0.420 126 K N 3.161 123.548 120.400 -0.021 0.000 2.565 126 K HA 0.658 4.978 4.320 0.000 0.000 0.249 126 K C -1.065 175.650 176.600 0.192 0.000 0.958 126 K CA -0.526 55.788 56.287 0.045 0.000 0.806 126 K CB 1.923 34.451 32.500 0.047 0.000 1.194 126 K HN 0.762 nan 8.250 nan 0.000 0.434 127 G N 4.536 113.506 108.800 0.283 0.000 2.452 127 G HA2 0.710 4.670 3.960 0.000 0.000 0.324 127 G HA3 0.710 4.670 3.960 0.000 0.000 0.324 127 G C -0.650 174.540 174.900 0.484 0.000 1.214 127 G CA -0.833 44.639 45.100 0.620 0.000 0.947 127 G HN 0.672 nan 8.290 nan 0.000 0.478 128 I N -1.981 118.812 120.570 0.372 0.000 3.264 128 I HA 0.615 4.785 4.170 0.000 0.000 0.315 128 I C -0.638 175.443 176.117 -0.060 0.000 1.154 128 I CA -1.113 60.292 61.300 0.176 0.000 0.962 128 I CB 2.499 40.545 38.000 0.077 0.000 1.265 128 I HN 0.431 nan 8.210 nan 0.000 0.463 129 D N 0.672 121.048 120.400 -0.039 0.000 2.811 129 D HA -0.217 4.423 4.640 0.000 0.000 0.231 129 D C -0.758 175.400 176.300 -0.236 0.000 1.157 129 D CA 1.174 55.098 54.000 -0.127 0.000 0.716 129 D CB -1.330 39.370 40.800 -0.167 0.000 1.077 129 D HN 0.368 nan 8.370 nan 0.000 0.428 130 F N 0.913 120.847 119.950 -0.028 0.000 2.410 130 F HA 0.195 4.722 4.527 0.000 0.000 0.348 130 F C 1.573 177.345 175.800 -0.048 0.000 1.106 130 F CA -0.355 57.605 58.000 -0.067 0.000 1.163 130 F CB 0.793 39.740 39.000 -0.088 0.000 1.129 130 F HN -0.384 nan 8.300 nan 0.000 0.516 131 K N 3.268 123.726 120.400 0.097 0.000 2.412 131 K HA -0.036 4.284 4.320 0.000 0.000 0.284 131 K C 1.218 177.857 176.600 0.066 0.000 1.046 131 K CA 0.026 56.345 56.287 0.054 0.000 0.999 131 K CB 0.622 33.135 32.500 0.023 0.000 0.941 131 K HN 0.739 nan 8.250 nan 0.000 0.474 132 E N 2.127 122.359 120.200 0.054 0.000 2.136 132 E HA -0.286 4.064 4.350 0.000 0.000 0.202 132 E C 0.209 176.821 176.600 0.019 0.000 1.019 132 E CA 1.775 58.201 56.400 0.044 0.000 0.819 132 E CB 0.156 29.880 29.700 0.040 0.000 0.739 132 E HN 0.538 nan 8.360 nan 0.000 0.458 133 D N -0.725 119.684 120.400 0.015 0.000 2.891 133 D HA 0.228 4.869 4.640 0.000 0.000 0.312 133 D C -0.197 176.105 176.300 0.004 0.000 1.354 133 D CA 0.088 54.092 54.000 0.006 0.000 0.838 133 D CB 0.479 41.284 40.800 0.009 0.000 1.117 133 D HN 0.239 nan 8.370 nan 0.000 0.473 134 G N -0.528 108.273 108.800 0.002 0.000 2.535 134 G HA2 0.020 3.980 3.960 0.000 0.000 0.282 134 G HA3 0.020 3.980 3.960 0.000 0.000 0.282 134 G C 0.922 175.810 174.900 -0.020 0.000 1.350 134 G CA -0.548 44.554 45.100 0.003 0.000 1.039 134 G HN 0.268 nan 8.290 nan 0.000 0.509 135 N N -1.103 117.588 118.700 -0.016 0.000 2.166 135 N HA -0.142 4.598 4.740 0.000 0.000 0.186 135 N C 2.020 177.460 175.510 -0.116 0.000 1.019 135 N CA 0.738 53.770 53.050 -0.031 0.000 0.856 135 N CB -0.121 38.370 38.487 0.007 0.000 0.993 135 N HN 0.329 nan 8.380 nan 0.000 0.426 136 I N 1.151 121.614 120.570 -0.179 0.000 2.087 136 I HA -0.191 3.979 4.170 0.000 0.000 0.231 136 I C 2.076 177.922 176.117 -0.451 0.000 1.058 136 I CA 1.105 62.183 61.300 -0.370 0.000 1.328 136 I CB -0.697 36.983 38.000 -0.533 0.000 1.079 136 I HN 0.087 nan 8.210 nan 0.000 0.397 137 L N 0.281 121.301 121.223 -0.338 0.000 2.261 137 L HA -0.139 4.201 4.340 0.000 0.000 0.216 137 L C 2.051 178.831 176.870 -0.149 0.000 1.114 137 L CA 1.256 55.923 54.840 -0.288 0.000 0.777 137 L CB -0.933 41.039 42.059 -0.144 0.000 0.910 137 L HN 0.476 nan 8.230 nan 0.000 0.440 138 G N -2.798 105.944 108.800 -0.098 0.000 3.042 138 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 138 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 138 G C 0.014 174.966 174.900 0.087 0.000 1.166 138 G CA -0.360 44.748 45.100 0.014 0.000 0.767 138 G HN 0.546 nan 8.290 nan 0.000 0.546 139 H N -0.514 118.503 119.070 -0.089 0.000 2.591 139 H HA -0.147 4.409 4.556 0.000 0.000 0.325 139 H C 1.182 176.495 175.328 -0.024 0.000 1.096 139 H CA 1.058 57.065 56.048 -0.069 0.000 1.108 139 H CB -1.069 28.647 29.762 -0.077 0.000 1.590 139 H HN 0.436 nan 8.280 nan 0.000 0.399 140 K N 0.186 120.612 120.400 0.043 0.000 2.358 140 K HA 0.167 4.487 4.320 0.000 0.000 0.200 140 K C -0.105 176.535 176.600 0.067 0.000 1.030 140 K CA -0.232 56.087 56.287 0.053 0.000 1.097 140 K CB 0.831 33.352 32.500 0.034 0.000 0.862 140 K HN 0.056 nan 8.250 nan 0.000 0.534 141 L N 2.043 123.309 121.223 0.070 0.000 2.350 141 L HA 0.127 4.467 4.340 0.000 0.000 0.275 141 L C 0.430 177.393 176.870 0.155 0.000 1.099 141 L CA 0.111 55.016 54.840 0.108 0.000 0.808 141 L CB 0.696 42.811 42.059 0.093 0.000 1.149 141 L HN 0.032 nan 8.230 nan 0.000 0.442 142 E N 0.871 121.169 120.200 0.163 0.000 2.373 142 E HA -0.010 4.340 4.350 0.000 0.000 0.263 142 E C -1.070 175.682 176.600 0.253 0.000 1.073 142 E CA -0.314 56.195 56.400 0.183 0.000 0.894 142 E CB 0.525 30.310 29.700 0.142 0.000 1.008 142 E HN 0.378 nan 8.360 nan 0.000 0.420 143 Y N 4.246 124.623 120.300 0.128 0.000 2.636 143 Y HA 0.118 4.669 4.550 0.000 0.000 0.334 143 Y C -0.372 175.612 175.900 0.140 0.000 1.286 143 Y CA -0.055 58.131 58.100 0.143 0.000 1.688 143 Y CB -0.797 37.726 38.460 0.105 0.000 1.662 143 Y HN 0.490 nan 8.280 nan 0.000 0.465 144 N N 0.978 119.684 118.700 0.010 0.000 3.308 144 N HA 0.361 5.101 4.740 0.000 0.000 0.276 144 N C -2.305 173.306 175.510 0.168 0.000 1.533 144 N CA -1.010 52.056 53.050 0.027 0.000 0.878 144 N CB 1.575 40.108 38.487 0.076 0.000 1.566 144 N HN 0.161 nan 8.380 nan 0.000 0.546 145 Y N -0.482 119.810 120.300 -0.012 0.000 2.592 145 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 145 Y C -1.406 174.523 175.900 0.049 0.000 1.136 145 Y CA -0.625 57.490 58.100 0.026 0.000 1.042 145 Y CB 1.977 40.440 38.460 0.005 0.000 1.325 145 Y HN 0.606 nan 8.280 nan 0.000 0.457 146 N N 0.538 119.225 118.700 -0.022 0.000 2.592 146 N HA 0.428 5.168 4.740 0.000 0.000 0.292 146 N C -1.331 174.172 175.510 -0.012 0.000 1.260 146 N CA -0.745 52.278 53.050 -0.044 0.000 0.910 146 N CB 1.710 40.065 38.487 -0.220 0.000 1.257 146 N HN 0.440 nan 8.380 nan 0.000 0.569 147 S N 0.187 115.774 115.700 -0.189 0.000 2.499 147 S HA 0.309 4.779 4.470 0.000 0.000 0.275 147 S C -0.732 173.611 174.600 -0.429 0.000 1.257 147 S CA -0.295 57.822 58.200 -0.139 0.000 1.050 147 S CB -0.067 63.074 63.200 -0.099 0.000 0.937 147 S HN 0.408 nan 8.310 nan 0.000 0.490 148 H N 1.103 120.131 119.070 -0.071 0.000 2.895 148 H HA 0.443 4.999 4.556 0.000 0.000 0.373 148 H C -0.760 174.445 175.328 -0.205 0.000 1.174 148 H CA -0.798 55.175 56.048 -0.124 0.000 1.144 148 H CB 1.089 30.784 29.762 -0.112 0.000 1.793 148 H HN 0.546 nan 8.280 nan 0.000 0.551 149 N N 0.494 119.075 118.700 -0.198 0.000 2.408 149 N HA 0.407 5.147 4.740 0.000 0.000 0.280 149 N C -1.235 173.888 175.510 -0.646 0.000 1.002 149 N CA -0.616 52.145 53.050 -0.482 0.000 0.907 149 N CB 2.078 40.020 38.487 -0.909 0.000 1.161 149 N HN 0.148 nan 8.380 nan 0.000 0.488 150 V N 3.753 123.329 119.914 -0.562 0.000 2.288 150 V HA 0.161 4.281 4.120 0.000 0.000 0.266 150 V C -0.748 175.142 176.094 -0.340 0.000 1.048 150 V CA -0.569 61.397 62.300 -0.556 0.000 0.842 150 V CB -0.927 30.498 31.823 -0.663 0.000 1.064 150 V HN 0.595 nan 8.190 nan 0.000 0.472 151 Y N 4.947 125.262 120.300 0.024 0.000 2.537 151 Y HA 0.350 4.900 4.550 0.000 0.000 0.339 151 Y C 0.569 176.466 175.900 -0.004 0.000 1.066 151 Y CA -0.187 57.938 58.100 0.043 0.000 1.357 151 Y CB 0.148 38.628 38.460 0.033 0.000 1.175 151 Y HN 0.432 nan 8.280 nan 0.000 0.525 152 I N 3.729 124.300 120.570 0.002 0.000 2.437 152 I HA 0.451 4.622 4.170 0.000 0.000 0.298 152 I C -0.077 176.039 176.117 -0.001 0.000 0.984 152 I CA -0.563 60.689 61.300 -0.079 0.000 1.214 152 I CB 1.750 39.569 38.000 -0.302 0.000 1.365 152 I HN 0.614 nan 8.210 nan 0.000 0.469 153 T N 1.987 116.538 114.554 -0.004 0.000 2.933 153 T HA 0.743 5.094 4.350 0.000 0.000 0.305 153 T C -0.400 174.279 174.700 -0.035 0.000 1.092 153 T CA -0.879 61.231 62.100 0.018 0.000 1.008 153 T CB 1.723 70.603 68.868 0.020 0.000 1.102 153 T HN 0.661 nan 8.240 nan 0.000 0.469 154 A N 1.250 124.062 122.820 -0.013 0.000 2.346 154 A HA 0.585 4.905 4.320 0.000 0.000 0.252 154 A C 0.023 177.563 177.584 -0.073 0.000 1.089 154 A CA -0.303 51.697 52.037 -0.061 0.000 0.797 154 A CB -0.029 18.960 19.000 -0.018 0.000 1.047 154 A HN 0.964 nan 8.150 nan 0.000 0.494 155 D N -0.336 120.002 120.400 -0.104 0.000 2.429 155 D HA 0.289 4.929 4.640 0.000 0.000 0.255 155 D C 0.773 177.040 176.300 -0.055 0.000 1.257 155 D CA -0.370 53.585 54.000 -0.075 0.000 0.890 155 D CB 0.342 41.080 40.800 -0.102 0.000 1.267 155 D HN 0.497 nan 8.370 nan 0.000 0.521 156 K N 0.883 121.267 120.400 -0.027 0.000 2.015 156 K HA -0.304 4.016 4.320 0.000 0.000 0.220 156 K C 1.503 178.100 176.600 -0.005 0.000 1.055 156 K CA 1.542 57.822 56.287 -0.012 0.000 0.951 156 K CB -0.037 32.462 32.500 -0.002 0.000 0.725 156 K HN 0.309 nan 8.250 nan 0.000 0.449 157 Q N 1.303 121.103 119.800 -0.000 0.000 1.817 157 Q HA -0.235 4.106 4.340 0.000 0.000 0.290 157 Q C 1.951 177.957 176.000 0.010 0.000 1.048 157 Q CA 1.957 57.765 55.803 0.008 0.000 0.889 157 Q CB -0.564 28.181 28.738 0.012 0.000 0.991 157 Q HN 0.105 nan 8.270 nan 0.000 0.416 158 K N 0.353 120.757 120.400 0.008 0.000 2.362 158 K HA -0.132 4.188 4.320 0.000 0.000 0.202 158 K C 0.280 176.890 176.600 0.017 0.000 1.045 158 K CA 0.968 57.264 56.287 0.015 0.000 0.936 158 K CB -0.367 32.139 32.500 0.011 0.000 0.747 158 K HN 0.523 nan 8.250 nan 0.000 0.467 159 N N -1.740 116.959 118.700 -0.001 0.000 2.816 159 N HA -0.148 4.592 4.740 0.000 0.000 0.247 159 N C -0.189 175.328 175.510 0.012 0.000 1.100 159 N CA 0.943 54.004 53.050 0.018 0.000 0.687 159 N CB -1.174 37.346 38.487 0.055 0.000 1.003 159 N HN 0.334 nan 8.380 nan 0.000 0.554 160 G N -0.691 108.015 108.800 -0.156 0.000 3.198 160 G HA2 0.728 4.688 3.960 0.000 0.000 0.166 160 G HA3 0.728 4.688 3.960 0.000 0.000 0.166 160 G C -0.408 174.071 174.900 -0.702 0.000 1.134 160 G CA -0.141 44.630 45.100 -0.548 0.000 0.941 160 G HN 0.817 nan 8.290 nan 0.000 0.639 161 I N -3.015 117.093 120.570 -0.769 0.000 3.195 161 I HA 0.816 4.986 4.170 0.000 0.000 0.313 161 I C -1.643 174.272 176.117 -0.337 0.000 1.237 161 I CA -1.202 59.782 61.300 -0.526 0.000 0.963 161 I CB 2.573 40.185 38.000 -0.647 0.000 1.278 161 I HN 0.283 nan 8.210 nan 0.000 0.460 162 K N 1.685 121.947 120.400 -0.231 0.000 2.426 162 K HA 0.866 5.186 4.320 0.000 0.000 0.251 162 K C -1.390 175.128 176.600 -0.137 0.000 0.941 162 K CA -0.900 55.257 56.287 -0.217 0.000 0.808 162 K CB 2.536 34.917 32.500 -0.198 0.000 1.265 162 K HN 0.863 nan 8.250 nan 0.000 0.432 163 A N 2.388 125.133 122.820 -0.124 0.000 2.435 163 A HA 0.630 4.950 4.320 0.000 0.000 0.304 163 A C -1.307 176.336 177.584 0.099 0.000 1.064 163 A CA -0.825 51.255 52.037 0.071 0.000 0.727 163 A CB 1.199 20.332 19.000 0.221 0.000 1.284 163 A HN 0.709 nan 8.150 nan 0.000 0.415 164 N N 0.726 119.586 118.700 0.267 0.000 2.371 164 N HA 0.767 5.507 4.740 0.000 0.000 0.291 164 N C -1.624 174.156 175.510 0.451 0.000 1.053 164 N CA 0.053 53.233 53.050 0.218 0.000 0.870 164 N CB 2.207 40.774 38.487 0.132 0.000 1.503 164 N HN 0.670 nan 8.380 nan 0.000 0.485 165 F N -0.983 119.022 119.950 0.093 0.000 2.770 165 F HA 0.525 5.052 4.527 0.000 0.000 0.313 165 F C -1.423 174.413 175.800 0.059 0.000 1.154 165 F CA -1.108 56.934 58.000 0.069 0.000 0.923 165 F CB 1.253 40.238 39.000 -0.025 0.000 1.301 165 F HN -0.006 nan 8.300 nan 0.000 0.449 166 K N 2.509 123.028 120.400 0.199 0.000 2.502 166 K HA 0.550 4.870 4.320 0.000 0.000 0.254 166 K C -1.316 175.355 176.600 0.118 0.000 0.947 166 K CA -0.741 55.602 56.287 0.093 0.000 0.834 166 K CB 2.051 34.597 32.500 0.076 0.000 1.112 166 K HN 0.456 nan 8.250 nan 0.000 0.427 167 I N 3.509 124.046 120.570 -0.055 0.000 2.395 167 I HA 0.188 4.358 4.170 0.000 0.000 0.289 167 I C 0.285 176.296 176.117 -0.177 0.000 1.023 167 I CA -0.454 60.633 61.300 -0.355 0.000 1.350 167 I CB 0.916 38.588 38.000 -0.547 0.000 1.409 167 I HN 0.447 nan 8.210 nan 0.000 0.507 168 R N 5.571 126.077 120.500 0.011 0.000 2.215 168 R HA 0.392 4.732 4.340 0.000 0.000 0.336 168 R C -0.904 175.264 176.300 -0.219 0.000 0.996 168 R CA -0.556 55.514 56.100 -0.049 0.000 0.847 168 R CB 0.381 30.679 30.300 -0.003 0.000 1.127 168 R HN 0.473 nan 8.270 nan 0.000 0.465 169 H N 1.589 120.654 119.070 -0.008 0.000 2.641 169 H HA 0.192 4.748 4.556 0.000 0.000 0.295 169 H C -0.369 174.977 175.328 0.031 0.000 1.070 169 H CA -0.786 55.264 56.048 0.002 0.000 1.257 169 H CB 0.566 30.372 29.762 0.073 0.000 1.393 169 H HN 0.379 nan 8.280 nan 0.000 0.464 170 N N 3.556 122.321 118.700 0.108 0.000 2.447 170 N HA -0.011 4.730 4.740 0.000 0.000 0.263 170 N C 0.043 175.618 175.510 0.109 0.000 1.226 170 N CA 0.101 53.202 53.050 0.086 0.000 0.906 170 N CB 0.609 39.130 38.487 0.057 0.000 1.060 170 N HN 0.459 nan 8.380 nan 0.000 0.468 171 I N 1.192 121.816 120.570 0.089 0.000 2.797 171 I HA 0.055 4.225 4.170 0.000 0.000 0.310 171 I C 1.791 177.950 176.117 0.069 0.000 0.990 171 I CA -0.502 60.847 61.300 0.082 0.000 1.228 171 I CB 0.795 38.836 38.000 0.069 0.000 1.406 171 I HN 0.627 nan 8.210 nan 0.000 0.534 172 E N 1.044 121.283 120.200 0.066 0.000 2.516 172 E HA -0.151 4.199 4.350 0.000 0.000 0.199 172 E C 0.082 176.709 176.600 0.045 0.000 1.069 172 E CA 0.479 56.914 56.400 0.058 0.000 0.876 172 E CB -0.176 29.559 29.700 0.059 0.000 0.843 172 E HN 0.663 nan 8.360 nan 0.000 0.530 173 D N -0.507 119.917 120.400 0.041 0.000 2.398 173 D HA 0.127 4.767 4.640 0.000 0.000 0.210 173 D C 1.324 177.642 176.300 0.030 0.000 1.094 173 D CA 0.293 54.313 54.000 0.033 0.000 0.839 173 D CB 0.489 41.307 40.800 0.030 0.000 0.963 173 D HN 0.245 nan 8.370 nan 0.000 0.506 174 G N 0.144 108.965 108.800 0.035 0.000 2.176 174 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 174 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 174 G C 0.420 175.337 174.900 0.029 0.000 0.986 174 G CA 0.353 45.471 45.100 0.030 0.000 0.643 174 G HN 0.834 nan 8.290 nan 0.000 0.522 175 S N -0.989 114.731 115.700 0.034 0.000 2.730 175 S HA 0.837 5.308 4.470 0.000 0.000 0.284 175 S C -0.052 174.575 174.600 0.044 0.000 1.153 175 S CA -0.234 57.987 58.200 0.034 0.000 0.995 175 S CB 2.681 65.901 63.200 0.033 0.000 1.058 175 S HN 1.018 nan 8.310 nan 0.000 0.552 176 V N 1.638 121.578 119.914 0.044 0.000 2.628 176 V HA 0.566 4.687 4.120 0.000 0.000 0.306 176 V C -0.619 175.519 176.094 0.074 0.000 1.045 176 V CA -0.621 61.713 62.300 0.056 0.000 0.905 176 V CB 1.531 33.376 31.823 0.036 0.000 0.997 176 V HN 0.966 nan 8.190 nan 0.000 0.436 177 Q N 3.852 123.721 119.800 0.115 0.000 2.381 177 Q HA 0.551 4.892 4.340 0.000 0.000 0.263 177 Q C -1.326 174.776 176.000 0.170 0.000 1.030 177 Q CA -0.165 55.724 55.803 0.144 0.000 0.772 177 Q CB 1.197 30.042 28.738 0.178 0.000 1.232 177 Q HN 0.713 nan 8.270 nan 0.000 0.476 178 L N 2.360 123.644 121.223 0.101 0.000 2.436 178 L HA 0.738 5.079 4.340 0.000 0.000 0.265 178 L C -0.149 176.724 176.870 0.004 0.000 1.168 178 L CA -0.786 54.089 54.840 0.059 0.000 0.815 178 L CB 1.161 43.235 42.059 0.024 0.000 1.109 178 L HN 0.812 nan 8.230 nan 0.000 0.462 179 A N 2.024 124.809 122.820 -0.059 0.000 2.605 179 A HA 0.236 4.556 4.320 0.000 0.000 0.293 179 A C -0.749 176.751 177.584 -0.140 0.000 1.216 179 A CA -0.638 51.221 52.037 -0.297 0.000 0.742 179 A CB 0.550 19.316 19.000 -0.391 0.000 1.170 179 A HN 0.710 nan 8.150 nan 0.000 0.443 180 D N 1.586 121.873 120.400 -0.189 0.000 2.390 180 D HA 0.209 4.849 4.640 0.000 0.000 0.249 180 D C -0.815 175.339 176.300 -0.242 0.000 1.144 180 D CA 0.522 54.447 54.000 -0.125 0.000 0.880 180 D CB 0.489 41.230 40.800 -0.097 0.000 1.182 180 D HN 0.579 nan 8.370 nan 0.000 0.451 181 H N 2.481 121.287 119.070 -0.441 0.000 2.505 181 H HA 0.237 4.793 4.556 0.000 0.000 0.338 181 H C -1.043 174.074 175.328 -0.352 0.000 1.057 181 H CA -0.593 55.128 56.048 -0.545 0.000 1.202 181 H CB 1.037 30.027 29.762 -1.287 0.000 1.466 181 H HN 0.310 nan 8.280 nan 0.000 0.499 182 Y N 2.891 123.098 120.300 -0.156 0.000 2.334 182 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 182 Y C -0.662 175.241 175.900 0.004 0.000 0.960 182 Y CA -0.519 57.544 58.100 -0.060 0.000 1.164 182 Y CB 0.898 39.330 38.460 -0.046 0.000 1.155 182 Y HN 0.599 nan 8.280 nan 0.000 0.478 183 Q N 5.174 124.715 119.800 -0.432 0.000 2.342 183 Q HA 0.403 4.743 4.340 0.000 0.000 0.267 183 Q C -1.671 174.139 176.000 -0.317 0.000 1.038 183 Q CA -0.947 54.752 55.803 -0.174 0.000 0.832 183 Q CB 1.902 30.693 28.738 0.088 0.000 1.323 183 Q HN 0.826 nan 8.270 nan 0.000 0.448 184 Q N 2.916 122.671 119.800 -0.076 0.000 2.269 184 Q HA 0.390 4.730 4.340 0.000 0.000 0.263 184 Q C -1.817 174.183 176.000 -0.000 0.000 0.983 184 Q CA -0.532 55.238 55.803 -0.054 0.000 0.777 184 Q CB 1.375 30.165 28.738 0.087 0.000 1.273 184 Q HN 0.642 nan 8.270 nan 0.000 0.440 185 N N 1.376 120.011 118.700 -0.109 0.000 2.321 185 N HA 0.590 5.330 4.740 0.000 0.000 0.299 185 N C -1.657 173.802 175.510 -0.085 0.000 1.048 185 N CA -0.213 52.790 53.050 -0.079 0.000 0.836 185 N CB 2.344 40.674 38.487 -0.261 0.000 1.269 185 N HN 0.352 nan 8.380 nan 0.000 0.486 186 T N 2.082 116.735 114.554 0.164 0.000 2.921 186 T HA 0.447 4.797 4.350 0.000 0.000 0.297 186 T C -2.801 172.122 174.700 0.372 0.000 1.013 186 T CA -1.148 61.083 62.100 0.217 0.000 0.990 186 T CB 2.054 71.003 68.868 0.136 0.000 1.023 186 T HN 0.308 nan 8.240 nan 0.000 0.447 187 P HA 0.243 nan 4.420 nan 0.000 0.267 187 P C 0.300 177.715 177.300 0.192 0.000 1.200 187 P CA -0.138 63.133 63.100 0.286 0.000 0.772 187 P CB 1.164 32.982 31.700 0.197 0.000 0.855 188 I N 0.638 121.299 120.570 0.152 0.000 2.628 188 I HA 0.058 4.228 4.170 0.000 0.000 0.255 188 I C 1.767 177.929 176.117 0.075 0.000 1.119 188 I CA 0.747 62.111 61.300 0.107 0.000 1.448 188 I CB -0.529 37.523 38.000 0.088 0.000 1.133 188 I HN 0.425 nan 8.210 nan 0.000 0.438 189 G N 0.196 109.034 108.800 0.063 0.000 2.535 189 G HA2 0.069 4.029 3.960 0.000 0.000 0.282 189 G HA3 0.069 4.029 3.960 0.000 0.000 0.282 189 G C -0.446 174.479 174.900 0.041 0.000 1.350 189 G CA -0.085 45.041 45.100 0.043 0.000 1.039 189 G HN 0.165 nan 8.290 nan 0.000 0.509 190 D N -1.234 119.183 120.400 0.028 0.000 2.398 190 D HA 0.223 4.863 4.640 0.000 0.000 0.210 190 D C 1.458 177.768 176.300 0.016 0.000 1.094 190 D CA 0.205 54.220 54.000 0.025 0.000 0.839 190 D CB 0.496 41.308 40.800 0.020 0.000 0.963 190 D HN 0.501 nan 8.370 nan 0.000 0.506 191 G N 1.962 110.767 108.800 0.009 0.000 2.614 191 G HA2 0.273 4.233 3.960 0.000 0.000 0.239 191 G HA3 0.273 4.233 3.960 0.000 0.000 0.239 191 G C -1.921 172.976 174.900 -0.005 0.000 1.240 191 G CA -0.832 44.266 45.100 -0.003 0.000 0.842 191 G HN -0.033 nan 8.290 nan 0.000 0.584 192 P HA 0.277 nan 4.420 nan 0.000 0.271 192 P C -0.046 177.235 177.300 -0.032 0.000 1.218 192 P CA -0.085 63.007 63.100 -0.014 0.000 0.780 192 P CB 1.336 33.025 31.700 -0.019 0.000 0.901 193 V N -0.188 119.714 119.914 -0.020 0.000 3.105 193 V HA 0.621 4.741 4.120 0.000 0.000 0.311 193 V C -0.771 175.315 176.094 -0.014 0.000 1.287 193 V CA -1.212 61.059 62.300 -0.047 0.000 1.066 193 V CB 1.743 33.551 31.823 -0.026 0.000 1.105 193 V HN 0.295 nan 8.190 nan 0.000 0.462 194 L N 1.554 122.774 121.223 -0.003 0.000 2.333 194 L HA 0.550 4.890 4.340 0.000 0.000 0.280 194 L C -0.871 176.032 176.870 0.054 0.000 1.004 194 L CA -0.496 54.335 54.840 -0.015 0.000 0.820 194 L CB 1.704 43.700 42.059 -0.104 0.000 1.247 194 L HN 0.509 nan 8.230 nan 0.000 0.416 195 L N 5.599 126.821 121.223 -0.001 0.000 2.282 195 L HA 0.358 4.698 4.340 0.000 0.000 0.287 195 L C -1.981 174.873 176.870 -0.026 0.000 1.075 195 L CA -1.733 53.102 54.840 -0.008 0.000 0.839 195 L CB 0.421 42.472 42.059 -0.013 0.000 1.219 195 L HN 0.323 nan 8.230 nan 0.000 0.434 196 P HA 0.203 nan 4.420 nan 0.000 0.277 196 P C -0.934 176.515 177.300 0.248 0.000 1.240 196 P CA -0.548 62.636 63.100 0.140 0.000 0.798 196 P CB 0.880 32.742 31.700 0.270 0.000 0.979 197 D N 0.520 121.194 120.400 0.457 0.000 2.344 197 D HA 0.086 4.726 4.640 0.000 0.000 0.244 197 D C 0.367 176.841 176.300 0.290 0.000 1.134 197 D CA -0.028 54.142 54.000 0.284 0.000 0.930 197 D CB -0.026 40.922 40.800 0.247 0.000 1.175 197 D HN 0.213 nan 8.370 nan 0.000 0.437 198 N N 2.259 121.085 118.700 0.211 0.000 2.374 198 N HA -0.042 4.698 4.740 0.000 0.000 0.269 198 N C 0.190 175.870 175.510 0.283 0.000 1.310 198 N CA 0.608 53.791 53.050 0.221 0.000 0.877 198 N CB 0.012 38.586 38.487 0.146 0.000 1.096 198 N HN 0.526 nan 8.380 nan 0.000 0.484 199 H N 0.319 119.460 119.070 0.119 0.000 3.015 199 H HA 0.520 5.077 4.556 0.000 0.000 0.282 199 H C -1.015 174.434 175.328 0.202 0.000 1.508 199 H CA -0.785 55.314 56.048 0.086 0.000 1.209 199 H CB 0.987 30.710 29.762 -0.064 0.000 1.869 199 H HN 0.468 nan 8.280 nan 0.000 0.591 200 Y N -0.998 119.209 120.300 -0.155 0.000 2.705 200 Y HA 0.642 5.192 4.550 0.000 0.000 0.332 200 Y C -2.049 173.699 175.900 -0.253 0.000 1.221 200 Y CA -1.511 56.401 58.100 -0.314 0.000 1.059 200 Y CB 1.230 39.448 38.460 -0.403 0.000 1.298 200 Y HN 0.515 nan 8.280 nan 0.000 0.459 201 L N 2.571 123.756 121.223 -0.063 0.000 2.298 201 L HA 0.466 4.806 4.340 0.000 0.000 0.284 201 L C -0.100 176.768 176.870 -0.003 0.000 1.013 201 L CA -0.917 53.851 54.840 -0.121 0.000 0.824 201 L CB 1.885 43.842 42.059 -0.170 0.000 1.221 201 L HN 0.786 nan 8.230 nan 0.000 0.418 202 S N 2.458 118.174 115.700 0.027 0.000 2.405 202 S HA 0.345 4.815 4.470 0.000 0.000 0.291 202 S C 0.160 174.763 174.600 0.005 0.000 1.137 202 S CA -0.526 57.715 58.200 0.068 0.000 1.061 202 S CB 0.017 63.283 63.200 0.109 0.000 1.001 202 S HN 0.675 nan 8.310 nan 0.000 0.507 203 T N 2.930 117.480 114.554 -0.006 0.000 2.918 203 T HA 0.676 5.026 4.350 0.000 0.000 0.286 203 T C -0.859 173.892 174.700 0.086 0.000 1.026 203 T CA -0.869 61.244 62.100 0.020 0.000 1.031 203 T CB 1.464 70.312 68.868 -0.034 0.000 1.046 203 T HN 0.610 nan 8.240 nan 0.000 0.479 204 Q N 0.907 120.779 119.800 0.120 0.000 2.284 204 Q HA 0.610 4.950 4.340 0.000 0.000 0.269 204 Q C -1.437 174.648 176.000 0.142 0.000 1.026 204 Q CA -0.848 55.051 55.803 0.160 0.000 0.831 204 Q CB 2.742 31.584 28.738 0.173 0.000 1.322 204 Q HN 0.810 nan 8.270 nan 0.000 0.419 205 S N 0.727 116.514 115.700 0.145 0.000 2.548 205 S HA 0.903 5.373 4.470 0.000 0.000 0.286 205 S C -1.323 173.310 174.600 0.055 0.000 1.098 205 S CA -0.848 57.366 58.200 0.023 0.000 0.930 205 S CB 1.928 65.027 63.200 -0.168 0.000 1.070 205 S HN 0.652 nan 8.310 nan 0.000 0.480 206 A N 1.929 124.744 122.820 -0.009 0.000 2.359 206 A HA 0.777 5.097 4.320 0.000 0.000 0.303 206 A C -1.600 175.945 177.584 -0.065 0.000 1.066 206 A CA -0.524 51.515 52.037 0.004 0.000 0.730 206 A CB 0.512 19.539 19.000 0.044 0.000 1.211 206 A HN 0.543 nan 8.150 nan 0.000 0.439 207 L N 2.204 123.359 121.223 -0.113 0.000 2.317 207 L HA 0.777 5.118 4.340 0.000 0.000 0.281 207 L C 0.638 177.489 176.870 -0.032 0.000 1.024 207 L CA 0.354 55.059 54.840 -0.224 0.000 0.810 207 L CB 1.696 43.346 42.059 -0.681 0.000 1.240 207 L HN 0.927 nan 8.230 nan 0.000 0.427 208 S N 1.544 117.314 115.700 0.118 0.000 2.776 208 S HA 0.840 5.310 4.470 0.000 0.000 0.292 208 S C -1.157 173.535 174.600 0.153 0.000 1.187 208 S CA -1.108 57.222 58.200 0.217 0.000 0.834 208 S CB 2.358 65.614 63.200 0.094 0.000 1.199 208 S HN 0.320 nan 8.310 nan 0.000 0.514 209 K N 0.411 120.850 120.400 0.066 0.000 2.443 209 K HA 0.485 4.805 4.320 0.000 0.000 0.251 209 K C -1.760 174.944 176.600 0.173 0.000 0.972 209 K CA -0.565 55.736 56.287 0.024 0.000 0.833 209 K CB 1.772 34.205 32.500 -0.112 0.000 1.317 209 K HN 0.770 nan 8.250 nan 0.000 0.441 210 D N 2.526 123.173 120.400 0.412 0.000 2.280 210 D HA 0.166 4.806 4.640 0.000 0.000 0.243 210 D C -1.638 174.713 176.300 0.085 0.000 1.129 210 D CA -1.955 52.128 54.000 0.138 0.000 0.848 210 D CB 1.491 42.270 40.800 -0.036 0.000 1.107 210 D HN 0.036 nan 8.370 nan 0.000 0.471 211 P HA -0.107 nan 4.420 nan 0.000 0.215 211 P C 0.793 178.095 177.300 0.002 0.000 1.153 211 P CA 0.953 64.067 63.100 0.023 0.000 0.853 211 P CB 0.422 32.130 31.700 0.012 0.000 0.788 212 N N -0.489 118.197 118.700 -0.022 0.000 2.376 212 N HA -0.067 4.674 4.740 0.000 0.000 0.177 212 N C 0.691 176.154 175.510 -0.079 0.000 1.024 212 N CA 0.552 53.577 53.050 -0.041 0.000 0.893 212 N CB -0.416 38.045 38.487 -0.044 0.000 0.980 212 N HN 0.202 nan 8.380 nan 0.000 0.439 213 E N 1.608 121.718 120.200 -0.150 0.000 2.265 213 E HA 0.188 4.538 4.350 0.000 0.000 0.272 213 E C 0.737 177.237 176.600 -0.167 0.000 1.067 213 E CA 0.095 56.326 56.400 -0.282 0.000 0.900 213 E CB 0.665 29.922 29.700 -0.737 0.000 1.017 213 E HN 0.253 nan 8.360 nan 0.000 0.431 214 K N 5.170 125.519 120.400 -0.086 0.000 2.323 214 K HA 0.125 4.445 4.320 0.000 0.000 0.197 214 K C 0.922 177.546 176.600 0.040 0.000 1.043 214 K CA 0.571 56.855 56.287 -0.006 0.000 0.997 214 K CB -0.246 32.250 32.500 -0.006 0.000 0.807 214 K HN 0.480 nan 8.250 nan 0.000 0.497 215 R N 1.213 121.726 120.500 0.021 0.000 2.707 215 R HA 0.102 4.442 4.340 0.000 0.000 0.270 215 R C -0.724 175.732 176.300 0.260 0.000 1.083 215 R CA -0.660 55.501 56.100 0.101 0.000 1.182 215 R CB 0.250 30.595 30.300 0.075 0.000 1.084 215 R HN 0.282 nan 8.270 nan 0.000 0.528 216 D N 1.919 122.489 120.400 0.283 0.000 2.346 216 D HA 0.010 4.650 4.640 0.000 0.000 0.260 216 D C -0.329 176.349 176.300 0.631 0.000 1.252 216 D CA 0.546 54.799 54.000 0.421 0.000 0.895 216 D CB 0.159 41.150 40.800 0.318 0.000 1.097 216 D HN 0.501 nan 8.370 nan 0.000 0.489 217 H N 1.487 120.699 119.070 0.236 0.000 2.943 217 H HA 0.612 5.168 4.556 0.000 0.000 0.323 217 H C -1.414 173.413 175.328 -0.836 0.000 1.296 217 H CA -1.197 54.747 56.048 -0.173 0.000 1.155 217 H CB 1.457 31.161 29.762 -0.097 0.000 1.882 217 H HN 0.356 nan 8.280 nan 0.000 0.553 218 M N 1.920 120.952 119.600 -0.947 0.000 2.284 218 M HA 0.396 4.876 4.480 0.000 0.000 0.281 218 M C -2.133 174.050 176.300 -0.196 0.000 1.083 218 M CA -0.719 54.137 55.300 -0.741 0.000 0.965 218 M CB 2.018 33.992 32.600 -1.043 0.000 1.717 218 M HN 0.369 nan 8.290 nan 0.000 0.479 219 V N 5.710 125.578 119.914 -0.078 0.000 2.407 219 V HA 0.541 4.661 4.120 0.000 0.000 0.278 219 V C -0.616 175.461 176.094 -0.029 0.000 1.037 219 V CA -0.556 61.727 62.300 -0.028 0.000 0.900 219 V CB 1.497 33.322 31.823 0.004 0.000 0.983 219 V HN 0.828 nan 8.190 nan 0.000 0.459 220 L N 5.882 127.087 121.223 -0.030 0.000 2.385 220 L HA 0.689 5.029 4.340 0.000 0.000 0.273 220 L C -1.258 175.549 176.870 -0.105 0.000 0.990 220 L CA -0.580 54.237 54.840 -0.039 0.000 0.821 220 L CB 1.850 43.954 42.059 0.075 0.000 1.279 220 L HN 0.578 nan 8.230 nan 0.000 0.412 221 L N 4.962 126.105 121.223 -0.133 0.000 2.372 221 L HA 0.518 4.858 4.340 0.000 0.000 0.274 221 L C -0.849 175.851 176.870 -0.284 0.000 0.988 221 L CA -0.236 54.468 54.840 -0.227 0.000 0.833 221 L CB 1.784 43.737 42.059 -0.175 0.000 1.236 221 L HN 0.668 nan 8.230 nan 0.000 0.410 222 E N 3.795 123.752 120.200 -0.405 0.000 2.244 222 E HA 0.519 4.869 4.350 0.000 0.000 0.266 222 E C -1.868 174.385 176.600 -0.578 0.000 0.914 222 E CA -0.607 55.588 56.400 -0.341 0.000 0.794 222 E CB 1.898 31.483 29.700 -0.191 0.000 1.210 222 E HN 0.387 nan 8.360 nan 0.000 0.414 223 F N 2.250 122.195 119.950 -0.008 0.000 2.579 223 F HA 0.381 4.908 4.527 0.000 0.000 0.325 223 F C -0.895 174.899 175.800 -0.009 0.000 1.162 223 F CA -0.662 57.341 58.000 0.005 0.000 0.946 223 F CB 2.126 41.134 39.000 0.014 0.000 1.211 223 F HN 0.170 nan 8.300 nan 0.000 0.447 224 V N 2.550 122.552 119.914 0.147 0.000 2.525 224 V HA 0.603 4.723 4.120 0.000 0.000 0.299 224 V C -0.568 175.529 176.094 0.005 0.000 1.034 224 V CA -0.582 61.742 62.300 0.040 0.000 0.863 224 V CB 2.119 33.925 31.823 -0.030 0.000 0.999 224 V HN 0.751 nan 8.190 nan 0.000 0.423 225 T N 4.025 118.551 114.554 -0.047 0.000 2.840 225 T HA 0.691 5.041 4.350 0.000 0.000 0.287 225 T C 0.251 174.806 174.700 -0.242 0.000 0.991 225 T CA -0.216 61.815 62.100 -0.114 0.000 0.964 225 T CB 1.697 70.528 68.868 -0.063 0.000 0.954 225 T HN 0.945 nan 8.240 nan 0.000 0.438 226 A N 2.617 125.181 122.820 -0.426 0.000 2.406 226 A HA 0.833 5.153 4.320 0.000 0.000 0.243 226 A C 0.417 177.738 177.584 -0.439 0.000 1.082 226 A CA -0.103 51.587 52.037 -0.579 0.000 0.786 226 A CB -0.053 18.213 19.000 -1.222 0.000 1.029 226 A HN 1.464 nan 8.150 nan 0.000 0.495 227 A N -1.317 121.196 122.820 -0.512 0.000 2.569 227 A HA 0.667 4.987 4.320 0.000 0.000 0.292 227 A C 0.217 177.415 177.584 -0.644 0.000 1.032 227 A CA 0.144 51.874 52.037 -0.512 0.000 0.669 227 A CB -0.048 18.653 19.000 -0.498 0.000 1.290 227 A HN 2.625 nan 8.150 nan 0.000 0.422 228 G N -0.763 107.875 108.800 -0.271 0.000 2.613 228 G HA2 0.087 4.047 3.960 0.000 0.000 0.199 228 G HA3 0.087 4.047 3.960 0.000 0.000 0.199 228 G C -0.211 174.711 174.900 0.036 0.000 0.991 228 G CA 0.115 45.187 45.100 -0.047 0.000 0.756 228 G HN 1.185 nan 8.290 nan 0.000 0.515 229 I N 3.175 123.747 120.570 0.003 0.000 2.502 229 I HA 0.272 4.442 4.170 0.000 0.000 0.276 229 I C 0.542 176.762 176.117 0.172 0.000 1.057 229 I CA -0.696 60.622 61.300 0.030 0.000 1.163 229 I CB 1.272 39.192 38.000 -0.133 0.000 1.288 229 I HN -0.059 nan 8.210 nan 0.000 0.479 230 T N 4.753 119.381 114.554 0.124 0.000 2.898 230 T HA -0.015 4.335 4.350 0.000 0.000 0.331 230 T C -0.128 174.649 174.700 0.128 0.000 1.085 230 T CA 0.952 63.112 62.100 0.099 0.000 1.129 230 T CB 0.105 69.003 68.868 0.050 0.000 1.054 230 T HN 0.577 nan 8.240 nan 0.000 0.540 231 H N 0.000 118.979 119.070 -0.152 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.899 56.048 -0.248 0.000 1.023 231 H CB 0.000 29.567 29.762 -0.325 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496