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 3hif_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKXXNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE G 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.730 174.700 0.051 0.000 1.109 7 T CA 0.000 62.127 62.100 0.045 0.000 1.349 7 T CB 0.000 68.893 68.868 0.042 0.000 0.612 8 D N 1.245 121.684 120.400 0.064 0.000 2.404 8 D HA 0.448 5.085 4.640 -0.005 0.000 0.267 8 D C -1.733 174.619 176.300 0.086 0.000 1.194 8 D CA -2.189 51.854 54.000 0.072 0.000 0.910 8 D CB 1.431 42.282 40.800 0.085 0.000 1.090 8 D HN 0.114 nan 8.370 nan 0.000 0.511 9 P HA -0.259 nan 4.420 nan 0.000 0.221 9 P C 1.385 178.765 177.300 0.132 0.000 1.160 9 P CA 2.410 65.552 63.100 0.071 0.000 0.933 9 P CB 0.030 31.746 31.700 0.027 0.000 0.793 10 T N -2.310 112.328 114.554 0.140 0.000 2.668 10 T HA -0.107 4.240 4.350 -0.005 0.000 0.258 10 T C 1.918 176.801 174.700 0.305 0.000 1.051 10 T CA 0.806 63.061 62.100 0.259 0.000 1.155 10 T CB -1.342 67.639 68.868 0.189 0.000 0.864 10 T HN -0.027 nan 8.240 nan 0.000 0.413 11 L N 1.174 122.504 121.223 0.178 0.000 2.034 11 L HA -0.265 4.072 4.340 -0.005 0.000 0.217 11 L C 2.930 179.922 176.870 0.205 0.000 1.077 11 L CA 2.177 57.106 54.840 0.149 0.000 0.769 11 L CB -0.493 41.625 42.059 0.098 0.000 0.890 11 L HN 0.470 nan 8.230 nan 0.000 0.435 12 E N -1.438 118.876 120.200 0.190 0.000 2.110 12 E HA -0.280 4.067 4.350 -0.005 0.000 0.193 12 E C 1.707 178.439 176.600 0.220 0.000 0.988 12 E CA 1.550 58.051 56.400 0.168 0.000 0.804 12 E CB -0.245 29.540 29.700 0.142 0.000 0.745 12 E HN 0.652 nan 8.360 nan 0.000 0.458 13 W N 1.054 122.412 121.300 0.096 0.000 2.408 13 W HA -0.175 4.483 4.660 -0.004 0.000 0.311 13 W C 1.893 178.514 176.519 0.170 0.000 1.190 13 W CA 1.122 58.537 57.345 0.116 0.000 1.321 13 W CB -0.752 28.756 29.460 0.080 0.000 1.143 13 W HN 0.034 nan 8.180 nan 0.000 0.501 14 F N 1.153 120.978 119.950 -0.208 0.000 2.063 14 F HA -0.310 4.215 4.527 -0.003 0.000 0.298 14 F C 2.106 177.744 175.800 -0.271 0.000 1.109 14 F CA 2.674 60.403 58.000 -0.451 0.000 1.212 14 F CB -0.657 38.197 39.000 -0.243 0.000 0.973 14 F HN -0.141 nan 8.300 nan 0.000 0.480 15 L N 0.293 121.375 121.223 -0.235 0.000 2.265 15 L HA -0.175 4.162 4.340 -0.005 0.000 0.215 15 L C 2.505 179.212 176.870 -0.272 0.000 1.117 15 L CA 1.252 55.908 54.840 -0.308 0.000 0.782 15 L CB -0.867 41.156 42.059 -0.060 0.000 0.914 15 L HN 0.385 nan 8.230 nan 0.000 0.441 16 S N -2.193 113.398 115.700 -0.183 0.000 2.603 16 S HA -0.123 4.343 4.470 -0.005 0.000 0.229 16 S C 1.197 175.563 174.600 -0.391 0.000 0.972 16 S CA 0.485 58.568 58.200 -0.195 0.000 0.935 16 S CB -0.352 62.799 63.200 -0.082 0.000 0.769 16 S HN 0.514 nan 8.310 nan 0.000 0.536 17 H N -0.872 117.913 119.070 -0.475 0.000 2.893 17 H HA 0.480 5.034 4.556 -0.004 0.000 0.270 17 H C 0.049 175.027 175.328 -0.584 0.000 1.095 17 H CA -0.384 55.370 56.048 -0.490 0.000 1.186 17 H CB 0.411 29.848 29.762 -0.542 0.000 1.562 17 H HN 0.390 nan 8.280 nan 0.000 0.536 18 C N 0.721 119.695 119.300 -0.544 0.000 2.401 18 C HA 0.387 4.844 4.460 -0.005 0.000 0.356 18 C C -0.127 174.540 174.990 -0.539 0.000 1.192 18 C CA -0.833 57.856 59.018 -0.548 0.000 2.028 18 C CB 1.288 28.708 27.740 -0.534 0.000 2.344 18 C HN 0.507 nan 8.230 nan 0.000 0.525 19 H N 1.352 120.373 119.070 -0.082 0.000 2.551 19 H HA 0.438 4.990 4.556 -0.007 0.000 0.321 19 H C -0.914 174.363 175.328 -0.084 0.000 1.028 19 H CA -0.220 55.817 56.048 -0.019 0.000 1.215 19 H CB 0.826 30.639 29.762 0.084 0.000 1.414 19 H HN 0.374 nan 8.280 nan 0.000 0.480 20 I N 4.532 125.104 120.570 0.003 0.000 2.331 20 I HA 0.146 4.313 4.170 -0.005 0.000 0.292 20 I C 0.378 176.463 176.117 -0.053 0.000 0.998 20 I CA -0.241 60.999 61.300 -0.101 0.000 1.267 20 I CB 0.490 38.472 38.000 -0.031 0.000 1.386 20 I HN 0.595 nan 8.210 nan 0.000 0.476 21 H N 2.965 122.099 119.070 0.106 0.000 2.894 21 H HA 0.751 5.301 4.556 -0.009 0.000 0.368 21 H C -1.146 174.166 175.328 -0.026 0.000 1.181 21 H CA -1.327 54.716 56.048 -0.007 0.000 1.146 21 H CB 1.016 30.713 29.762 -0.108 0.000 1.839 21 H HN 0.309 nan 8.280 nan 0.000 0.557 22 K N 0.821 121.220 120.400 -0.002 0.000 2.130 22 K HA 0.343 4.660 4.320 -0.005 0.000 0.268 22 K C -1.322 175.165 176.600 -0.190 0.000 0.983 22 K CA -0.707 55.574 56.287 -0.011 0.000 0.893 22 K CB 1.154 33.648 32.500 -0.010 0.000 1.066 22 K HN 0.534 nan 8.250 nan 0.000 0.450 23 Y N 2.476 122.804 120.300 0.045 0.000 2.594 23 Y HA 0.195 4.748 4.550 0.004 0.000 0.338 23 Y C -2.164 173.737 175.900 0.002 0.000 1.019 23 Y CA -2.411 55.703 58.100 0.022 0.000 1.306 23 Y CB 1.001 39.466 38.460 0.009 0.000 1.094 23 Y HN 0.457 nan 8.280 nan 0.000 0.534 24 P HA -0.058 nan 4.420 nan 0.000 0.266 24 P C 0.040 177.377 177.300 0.062 0.000 1.193 24 P CA 0.213 63.346 63.100 0.055 0.000 0.770 24 P CB 0.724 32.440 31.700 0.026 0.000 0.836 25 S N 1.320 117.043 115.700 0.038 0.000 2.561 25 S HA -0.051 4.416 4.470 -0.005 0.000 0.294 25 S C 0.746 175.357 174.600 0.019 0.000 1.294 25 S CA 0.061 58.276 58.200 0.025 0.000 1.055 25 S CB -0.221 62.987 63.200 0.013 0.000 0.819 25 S HN 0.447 nan 8.310 nan 0.000 0.503 26 K N -0.765 119.637 120.400 0.004 0.000 3.584 26 K HA -0.175 4.142 4.320 -0.005 0.000 0.300 26 K C 0.436 177.035 176.600 -0.002 0.000 1.285 26 K CA 1.500 57.781 56.287 -0.010 0.000 1.008 26 K CB -2.416 30.081 32.500 -0.005 0.000 1.271 26 K HN 1.073 nan 8.250 nan 0.000 0.447 27 S N -0.241 115.477 115.700 0.031 0.000 2.592 27 S HA 0.448 4.915 4.470 -0.005 0.000 0.271 27 S C 0.273 174.891 174.600 0.029 0.000 1.326 27 S CA -0.376 57.864 58.200 0.067 0.000 1.024 27 S CB 1.634 64.913 63.200 0.131 0.000 0.921 27 S HN 0.125 nan 8.310 nan 0.000 0.527 28 T N 3.221 117.798 114.554 0.039 0.000 2.799 28 T HA 0.391 4.738 4.350 -0.005 0.000 0.286 28 T C 0.866 175.448 174.700 -0.195 0.000 0.973 28 T CA -0.533 61.516 62.100 -0.086 0.000 1.035 28 T CB 1.011 69.882 68.868 0.006 0.000 0.932 28 T HN 0.476 nan 8.240 nan 0.000 0.469 29 L N 3.192 124.178 121.223 -0.394 0.000 2.130 29 L HA 0.395 4.731 4.340 -0.005 0.000 0.200 29 L C 0.465 177.018 176.870 -0.528 0.000 1.075 29 L CA 1.208 55.684 54.840 -0.607 0.000 0.768 29 L CB -0.006 41.508 42.059 -0.908 0.000 0.933 29 L HN 0.594 nan 8.230 nan 0.000 0.451 30 I N -0.974 119.324 120.570 -0.453 0.000 2.466 30 I HA 0.255 4.421 4.170 -0.005 0.000 0.289 30 I C -0.735 175.304 176.117 -0.129 0.000 1.026 30 I CA -0.730 60.401 61.300 -0.280 0.000 1.078 30 I CB 1.462 39.399 38.000 -0.105 0.000 1.249 30 I HN 0.036 nan 8.210 nan 0.000 0.429 31 H N 4.931 124.117 119.070 0.194 0.000 2.487 31 H HA 0.170 4.722 4.556 -0.006 0.000 0.333 31 H C 0.488 175.813 175.328 -0.006 0.000 1.114 31 H CA -0.402 55.791 56.048 0.242 0.000 1.310 31 H CB 1.580 31.405 29.762 0.104 0.000 1.462 31 H HN 0.657 nan 8.280 nan 0.000 0.516 32 Q N 2.291 121.921 119.800 -0.284 0.000 2.268 32 Q HA -0.174 4.162 4.340 -0.005 0.000 0.213 32 Q C 1.511 177.409 176.000 -0.169 0.000 0.995 32 Q CA 2.141 57.762 55.803 -0.303 0.000 0.901 32 Q CB -0.119 28.148 28.738 -0.785 0.000 0.921 32 Q HN 0.932 nan 8.270 nan 0.000 0.421 33 G N -1.046 107.664 108.800 -0.149 0.000 3.192 33 G HA2 0.078 4.035 3.960 -0.005 0.000 0.239 33 G HA3 0.078 4.035 3.960 -0.005 0.000 0.239 33 G C -0.592 174.284 174.900 -0.041 0.000 1.084 33 G CA -0.424 44.623 45.100 -0.088 0.000 0.784 33 G HN 0.237 nan 8.290 nan 0.000 0.540 34 E N 0.818 121.011 120.200 -0.012 0.000 2.604 34 E HA -0.046 4.301 4.350 -0.005 0.000 0.267 34 E C 0.142 176.740 176.600 -0.003 0.000 0.970 34 E CA 0.460 56.869 56.400 0.016 0.000 0.956 34 E CB 0.717 30.455 29.700 0.064 0.000 0.939 34 E HN 0.132 nan 8.360 nan 0.000 0.465 35 K N 2.078 122.468 120.400 -0.017 0.000 2.315 35 K HA 0.170 4.487 4.320 -0.005 0.000 0.291 35 K C -0.680 175.869 176.600 -0.085 0.000 1.074 35 K CA -0.343 55.919 56.287 -0.041 0.000 0.936 35 K CB 0.339 32.814 32.500 -0.041 0.000 1.049 35 K HN 0.505 nan 8.250 nan 0.000 0.471 36 A N 4.629 127.388 122.820 -0.103 0.000 2.520 36 A HA 0.041 4.358 4.320 -0.005 0.000 0.245 36 A C -0.055 177.221 177.584 -0.514 0.000 1.072 36 A CA 0.325 52.231 52.037 -0.217 0.000 0.761 36 A CB 0.076 19.008 19.000 -0.113 0.000 1.004 36 A HN 0.983 nan 8.150 nan 0.000 0.499 37 E N 0.125 119.840 120.200 -0.809 0.000 2.713 37 E HA 0.136 4.482 4.350 -0.005 0.000 0.199 37 E C -1.121 174.742 176.600 -1.229 0.000 0.940 37 E CA 0.207 55.943 56.400 -1.106 0.000 1.310 37 E CB 1.067 30.516 29.700 -0.418 0.000 1.129 37 E HN 0.713 nan 8.360 nan 0.000 0.557 38 T N 0.336 114.260 114.554 -1.051 0.000 3.047 38 T HA 0.363 4.709 4.350 -0.005 0.000 0.340 38 T C -1.005 173.573 174.700 -0.203 0.000 1.421 38 T CA -0.793 61.108 62.100 -0.332 0.000 1.090 38 T CB 1.912 70.371 68.868 -0.682 0.000 1.292 38 T HN 0.060 nan 8.240 nan 0.000 0.480 39 L N 1.909 123.125 121.223 -0.012 0.000 2.878 39 L HA -0.083 4.253 4.340 -0.005 0.000 0.717 39 L C -1.822 174.824 176.870 -0.373 0.000 1.168 39 L CA 0.389 55.143 54.840 -0.144 0.000 1.349 39 L CB -1.604 40.388 42.059 -0.111 0.000 2.015 39 L HN 0.838 nan 8.230 nan 0.000 0.935 40 Y N 2.628 122.975 120.300 0.078 0.000 2.409 40 Y HA 0.616 5.162 4.550 -0.007 0.000 0.343 40 Y C -0.221 175.662 175.900 -0.029 0.000 0.973 40 Y CA -0.752 57.366 58.100 0.030 0.000 1.064 40 Y CB 1.795 40.250 38.460 -0.009 0.000 1.207 40 Y HN 0.315 nan 8.280 nan 0.000 0.452 41 Y N 3.965 124.219 120.300 -0.076 0.000 2.326 41 Y HA 0.582 5.128 4.550 -0.007 0.000 0.331 41 Y C -0.775 175.033 175.900 -0.152 0.000 0.962 41 Y CA -1.370 56.526 58.100 -0.340 0.000 1.167 41 Y CB 0.723 38.905 38.460 -0.464 0.000 1.148 41 Y HN 0.563 nan 8.280 nan 0.000 0.463 42 I N 7.664 127.851 120.570 -0.639 0.000 2.421 42 I HA 0.018 4.185 4.170 -0.005 0.000 0.291 42 I C 0.600 176.383 176.117 -0.556 0.000 1.089 42 I CA -0.008 61.029 61.300 -0.439 0.000 1.354 42 I CB 0.776 38.602 38.000 -0.291 0.000 1.413 42 I HN 0.609 nan 8.210 nan 0.000 0.513 43 V N 5.676 125.454 119.914 -0.228 0.000 2.649 43 V HA 0.016 4.133 4.120 -0.005 0.000 0.248 43 V C 0.795 176.858 176.094 -0.052 0.000 1.054 43 V CA 1.304 63.562 62.300 -0.070 0.000 1.073 43 V CB -0.360 31.499 31.823 0.060 0.000 0.699 43 V HN 0.756 nan 8.190 nan 0.000 0.463 44 K N -1.822 118.545 120.400 -0.054 0.000 2.597 44 K HA 0.504 4.821 4.320 -0.005 0.000 0.282 44 K C -0.263 176.321 176.600 -0.027 0.000 0.975 44 K CA 0.155 56.426 56.287 -0.028 0.000 0.867 44 K CB 1.892 34.392 32.500 0.001 0.000 1.465 44 K HN 0.324 nan 8.250 nan 0.000 0.417 45 G N 0.786 109.574 108.800 -0.020 0.000 2.760 45 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.246 45 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.246 45 G C -0.973 173.913 174.900 -0.023 0.000 1.359 45 G CA -0.232 44.859 45.100 -0.015 0.000 0.861 45 G HN 1.107 nan 8.290 nan 0.000 0.541 46 S N -1.636 114.058 115.700 -0.011 0.000 2.599 46 S HA 0.951 5.418 4.470 -0.005 0.000 0.287 46 S C -0.113 174.492 174.600 0.010 0.000 1.105 46 S CA 0.287 58.490 58.200 0.004 0.000 0.899 46 S CB 2.119 65.331 63.200 0.019 0.000 1.100 46 S HN 2.417 nan 8.310 nan 0.000 0.482 47 V N -2.152 117.773 119.914 0.018 0.000 3.160 47 V HA 1.042 5.159 4.120 -0.005 0.000 0.310 47 V C -0.417 175.668 176.094 -0.016 0.000 1.181 47 V CA -0.916 61.368 62.300 -0.028 0.000 1.047 47 V CB 1.102 32.858 31.823 -0.111 0.000 1.068 47 V HN 1.605 nan 8.190 nan 0.000 0.441 48 A N 1.103 123.851 122.820 -0.119 0.000 2.386 48 A HA 0.877 5.194 4.320 -0.005 0.000 0.311 48 A C -0.874 176.554 177.584 -0.259 0.000 1.068 48 A CA -0.721 51.159 52.037 -0.261 0.000 0.743 48 A CB 1.956 20.770 19.000 -0.310 0.000 1.258 48 A HN 1.451 nan 8.150 nan 0.000 0.429 49 V N 3.819 123.572 119.914 -0.269 0.000 2.328 49 V HA 0.398 4.515 4.120 -0.005 0.000 0.278 49 V C -0.697 175.274 176.094 -0.206 0.000 1.021 49 V CA -0.463 61.723 62.300 -0.189 0.000 0.838 49 V CB 0.690 32.448 31.823 -0.108 0.000 0.999 49 V HN 0.662 nan 8.190 nan 0.000 0.447 50 L N 6.523 127.601 121.223 -0.242 0.000 2.342 50 L HA 0.693 5.030 4.340 -0.005 0.000 0.271 50 L C -0.136 176.682 176.870 -0.085 0.000 1.008 50 L CA -0.485 54.198 54.840 -0.261 0.000 0.818 50 L CB 1.843 43.619 42.059 -0.470 0.000 1.296 50 L HN 0.531 nan 8.230 nan 0.000 0.427 51 I N -0.630 119.955 120.570 0.026 0.000 3.264 51 I HA 0.581 4.748 4.170 -0.005 0.000 0.315 51 I C -0.679 175.543 176.117 0.175 0.000 1.154 51 I CA -1.056 60.380 61.300 0.227 0.000 0.962 51 I CB 2.028 40.121 38.000 0.155 0.000 1.265 51 I HN 0.483 nan 8.210 nan 0.000 0.463 52 K N 2.267 122.796 120.400 0.215 0.000 2.339 52 K HA 0.293 4.610 4.320 -0.005 0.000 0.264 52 K C -0.781 175.871 176.600 0.087 0.000 0.986 52 K CA -0.581 55.790 56.287 0.140 0.000 0.866 52 K CB 1.483 34.081 32.500 0.163 0.000 1.103 52 K HN 0.699 nan 8.250 nan 0.000 0.441 53 D N 1.968 122.404 120.400 0.060 0.000 2.398 53 D HA -0.015 4.622 4.640 -0.005 0.000 0.264 53 D C -0.260 176.063 176.300 0.039 0.000 1.263 53 D CA -0.225 53.801 54.000 0.044 0.000 1.037 53 D CB 0.480 41.301 40.800 0.034 0.000 1.101 53 D HN 0.317 nan 8.370 nan 0.000 0.551 54 E N -0.475 119.743 120.200 0.030 0.000 2.384 54 E HA 0.041 4.388 4.350 -0.005 0.000 0.266 54 E C -0.127 176.488 176.600 0.025 0.000 1.012 54 E CA 0.168 56.583 56.400 0.025 0.000 0.901 54 E CB 0.225 29.937 29.700 0.020 0.000 0.967 54 E HN 0.330 nan 8.360 nan 0.000 0.435 55 E N 1.434 121.648 120.200 0.024 0.000 3.303 55 E HA -0.187 4.160 4.350 -0.005 0.000 0.302 55 E C 0.611 177.229 176.600 0.029 0.000 0.902 55 E CA 0.784 57.199 56.400 0.024 0.000 1.042 55 E CB -1.724 27.989 29.700 0.023 0.000 1.528 55 E HN 1.065 nan 8.360 nan 0.000 0.424 56 G N 0.749 109.571 108.800 0.037 0.000 2.309 56 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.286 56 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.286 56 G C 0.311 175.242 174.900 0.050 0.000 1.002 56 G CA 1.474 46.603 45.100 0.049 0.000 0.786 56 G HN 0.262 nan 8.290 nan 0.000 0.511 57 K N 0.452 120.876 120.400 0.040 0.000 2.174 57 K HA 0.274 4.591 4.320 -0.005 0.000 0.275 57 K C 0.571 177.188 176.600 0.028 0.000 1.015 57 K CA -0.515 55.791 56.287 0.031 0.000 0.933 57 K CB 0.924 33.438 32.500 0.023 0.000 1.025 57 K HN 0.398 nan 8.250 nan 0.000 0.463 58 E N 2.307 122.512 120.200 0.009 0.000 2.417 58 E HA -0.039 4.307 4.350 -0.005 0.000 0.261 58 E C -0.511 176.073 176.600 -0.026 0.000 1.000 58 E CA 0.502 56.888 56.400 -0.022 0.000 0.919 58 E CB 0.613 30.277 29.700 -0.060 0.000 0.955 58 E HN 0.247 nan 8.360 nan 0.000 0.455 59 M N 4.334 123.914 119.600 -0.033 0.000 2.197 59 M HA 0.338 4.815 4.480 -0.005 0.000 0.301 59 M C -1.205 175.050 176.300 -0.075 0.000 0.987 59 M CA -0.406 54.875 55.300 -0.032 0.000 0.921 59 M CB 1.058 33.657 32.600 -0.000 0.000 1.569 59 M HN 0.410 nan 8.290 nan 0.000 0.431 60 I N 6.121 126.632 120.570 -0.099 0.000 2.396 60 I HA 0.070 4.237 4.170 -0.005 0.000 0.289 60 I C 0.637 176.667 176.117 -0.146 0.000 1.056 60 I CA -0.105 61.083 61.300 -0.186 0.000 1.365 60 I CB 0.918 38.760 38.000 -0.265 0.000 1.407 60 I HN 0.857 nan 8.210 nan 0.000 0.509 61 L N 4.165 125.299 121.223 -0.150 0.000 2.202 61 L HA 0.111 4.448 4.340 -0.005 0.000 0.205 61 L C 0.931 177.744 176.870 -0.095 0.000 1.083 61 L CA 0.742 55.531 54.840 -0.085 0.000 0.790 61 L CB -0.017 42.013 42.059 -0.049 0.000 0.942 61 L HN 0.689 nan 8.230 nan 0.000 0.452 62 S N -2.266 113.324 115.700 -0.184 0.000 2.597 62 S HA 0.429 4.896 4.470 -0.005 0.000 0.274 62 S C -1.919 172.510 174.600 -0.286 0.000 1.132 62 S CA -0.634 57.481 58.200 -0.141 0.000 0.835 62 S CB 0.848 64.026 63.200 -0.037 0.000 1.092 62 S HN 0.011 nan 8.310 nan 0.000 0.457 63 Y N 1.809 122.098 120.300 -0.019 0.000 2.352 63 Y HA 0.642 5.188 4.550 -0.006 0.000 0.339 63 Y C -0.100 175.786 175.900 -0.022 0.000 0.992 63 Y CA -0.666 57.417 58.100 -0.029 0.000 1.100 63 Y CB 1.518 39.962 38.460 -0.028 0.000 1.192 63 Y HN 0.515 nan 8.280 nan 0.000 0.458 64 L N 4.480 125.767 121.223 0.105 0.000 2.322 64 L HA 0.530 4.867 4.340 -0.005 0.000 0.281 64 L C -0.645 176.245 176.870 0.032 0.000 1.014 64 L CA -0.808 54.065 54.840 0.055 0.000 0.815 64 L CB 1.294 43.366 42.059 0.022 0.000 1.247 64 L HN 0.664 nan 8.230 nan 0.000 0.421 65 N N 1.079 119.790 118.700 0.018 0.000 2.525 65 N HA 0.202 4.938 4.740 -0.005 0.000 0.288 65 N C -0.674 174.803 175.510 -0.054 0.000 1.242 65 N CA -0.791 52.253 53.050 -0.011 0.000 0.905 65 N CB 0.817 39.304 38.487 0.000 0.000 1.258 65 N HN 0.516 nan 8.380 nan 0.000 0.551 66 Q N -0.066 119.696 119.800 -0.065 0.000 2.368 66 Q HA 0.117 4.453 4.340 -0.005 0.000 0.331 66 Q C 0.657 176.590 176.000 -0.111 0.000 1.086 66 Q CA 1.428 57.167 55.803 -0.107 0.000 1.031 66 Q CB -0.246 28.460 28.738 -0.053 0.000 1.125 66 Q HN 0.859 nan 8.270 nan 0.000 0.389 67 G N 3.343 111.980 108.800 -0.271 0.000 2.234 67 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.235 67 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.235 67 G C -0.476 174.418 174.900 -0.011 0.000 0.997 67 G CA 0.101 45.120 45.100 -0.134 0.000 0.623 67 G HN 0.698 nan 8.290 nan 0.000 0.514 68 D N 0.078 120.440 120.400 -0.064 0.000 2.348 68 D HA 0.670 5.306 4.640 -0.005 0.000 0.249 68 D C 0.499 176.928 176.300 0.216 0.000 1.110 68 D CA -0.091 54.016 54.000 0.177 0.000 0.967 68 D CB 0.625 41.481 40.800 0.094 0.000 1.139 68 D HN 0.203 nan 8.370 nan 0.000 0.466 69 F N -0.142 119.838 119.950 0.050 0.000 2.509 69 F HA 0.526 5.052 4.527 -0.002 0.000 0.334 69 F C 0.097 175.944 175.800 0.079 0.000 1.060 69 F CA -1.116 56.947 58.000 0.106 0.000 0.997 69 F CB 1.133 40.203 39.000 0.117 0.000 1.271 69 F HN -0.024 nan 8.300 nan 0.000 0.488 70 I N 0.883 121.623 120.570 0.283 0.000 2.468 70 I HA 0.448 4.615 4.170 -0.005 0.000 0.285 70 I C 0.087 176.371 176.117 0.278 0.000 1.039 70 I CA -0.697 60.749 61.300 0.244 0.000 1.074 70 I CB 1.226 39.378 38.000 0.253 0.000 1.228 70 I HN 0.652 nan 8.210 nan 0.000 0.436 71 G N 4.646 113.570 108.800 0.208 0.000 2.225 71 G HA2 -0.221 3.735 3.960 -0.005 0.000 0.264 71 G HA3 -0.221 3.735 3.960 -0.005 0.000 0.264 71 G C 0.037 175.018 174.900 0.134 0.000 1.060 71 G CA 0.194 45.410 45.100 0.194 0.000 0.833 71 G HN 0.600 nan 8.290 nan 0.000 0.498 72 E N -1.059 119.185 120.200 0.072 0.000 2.397 72 E HA 0.722 5.069 4.350 -0.005 0.000 0.254 72 E C 1.469 178.098 176.600 0.049 0.000 1.231 72 E CA -0.057 56.312 56.400 -0.052 0.000 0.954 72 E CB 0.617 30.330 29.700 0.022 0.000 1.024 72 E HN 0.676 nan 8.360 nan 0.000 0.481 73 L N -1.851 119.399 121.223 0.045 0.000 2.804 73 L HA -0.179 4.158 4.340 -0.005 0.000 0.451 73 L C 1.351 178.285 176.870 0.107 0.000 0.725 73 L CA 1.070 56.006 54.840 0.160 0.000 2.793 73 L CB -1.019 41.124 42.059 0.140 0.000 0.947 73 L HN 0.759 nan 8.230 nan 0.000 0.660 74 G N -1.221 107.624 108.800 0.076 0.000 3.020 74 G HA2 0.188 4.145 3.960 -0.005 0.000 0.217 74 G HA3 0.188 4.145 3.960 -0.005 0.000 0.217 74 G C 0.932 175.981 174.900 0.249 0.000 1.144 74 G CA 0.486 45.725 45.100 0.232 0.000 0.760 74 G HN 0.139 nan 8.290 nan 0.000 0.548 75 L N -0.359 120.568 121.223 -0.494 0.000 2.307 75 L HA 0.418 4.755 4.340 -0.005 0.000 0.211 75 L C 1.174 177.669 176.870 -0.626 0.000 1.099 75 L CA 1.068 55.349 54.840 -0.932 0.000 0.816 75 L CB -0.066 41.124 42.059 -1.448 0.000 0.952 75 L HN 0.179 nan 8.230 nan 0.000 0.455 76 F N -1.251 118.695 119.950 -0.005 0.000 2.639 76 F HA 0.404 4.928 4.527 -0.004 0.000 0.302 76 F C 0.354 176.179 175.800 0.042 0.000 1.097 76 F CA -0.484 57.526 58.000 0.016 0.000 1.294 76 F CB 0.076 39.078 39.000 0.003 0.000 1.027 76 F HN -0.108 nan 8.300 nan 0.000 0.550 77 E N 1.226 121.516 120.200 0.150 0.000 3.117 77 E HA 0.118 4.464 4.350 -0.005 0.000 0.262 77 E C -0.494 176.167 176.600 0.101 0.000 1.202 77 E CA -0.398 56.079 56.400 0.127 0.000 0.853 77 E CB 0.862 30.637 29.700 0.125 0.000 1.426 77 E HN 0.200 nan 8.360 nan 0.000 0.387 78 E N -0.031 120.225 120.200 0.093 0.000 2.680 78 E HA -0.023 4.324 4.350 -0.005 0.000 0.278 78 E C 1.459 178.091 176.600 0.053 0.000 1.018 78 E CA 2.082 58.527 56.400 0.075 0.000 0.991 78 E CB 0.261 29.999 29.700 0.063 0.000 1.006 78 E HN 0.623 nan 8.360 nan 0.000 0.464 79 G N 2.792 111.611 108.800 0.032 0.000 2.826 79 G HA2 -0.485 3.471 3.960 -0.005 0.000 0.235 79 G HA3 -0.485 3.471 3.960 -0.005 0.000 0.235 79 G C 0.252 175.160 174.900 0.014 0.000 1.159 79 G CA 0.666 45.774 45.100 0.014 0.000 0.756 79 G HN 0.722 nan 8.290 nan 0.000 0.525 80 Q N 1.672 121.493 119.800 0.035 0.000 3.252 80 Q HA -0.058 4.279 4.340 -0.005 0.000 0.402 80 Q C 0.806 176.820 176.000 0.023 0.000 1.131 80 Q CA 1.548 57.375 55.803 0.041 0.000 1.152 80 Q CB 0.147 28.927 28.738 0.070 0.000 1.184 80 Q HN 0.796 nan 8.270 nan 0.000 0.516 81 E N 1.886 122.098 120.200 0.021 0.000 3.466 81 E HA 0.245 4.592 4.350 -0.005 0.000 0.265 81 E C -0.104 176.514 176.600 0.031 0.000 1.291 81 E CA -0.600 55.806 56.400 0.011 0.000 1.226 81 E CB 0.710 30.410 29.700 -0.001 0.000 1.404 81 E HN 0.406 nan 8.360 nan 0.000 0.697 82 R N 0.441 120.959 120.500 0.030 0.000 3.135 82 R HA 0.235 4.572 4.340 -0.005 0.000 0.343 82 R C -0.845 175.495 176.300 0.068 0.000 1.227 82 R CA -0.111 56.025 56.100 0.061 0.000 1.227 82 R CB 0.609 30.957 30.300 0.080 0.000 1.436 82 R HN 0.265 nan 8.270 nan 0.000 0.595 83 S N 2.133 117.864 115.700 0.053 0.000 3.555 83 S HA 0.019 4.485 4.470 -0.005 0.000 0.420 83 S C 0.431 175.098 174.600 0.111 0.000 0.955 83 S CA 0.851 59.086 58.200 0.059 0.000 1.808 83 S CB -0.430 62.801 63.200 0.052 0.000 1.057 83 S HN 0.704 nan 8.310 nan 0.000 0.617 84 A N 1.944 124.870 122.820 0.177 0.000 2.435 84 A HA 0.038 4.355 4.320 -0.005 0.000 0.686 84 A C -0.394 177.445 177.584 0.426 0.000 0.138 84 A CA -0.321 51.925 52.037 0.348 0.000 0.024 84 A CB -1.388 17.727 19.000 0.191 0.000 3.974 84 A HN 1.206 nan 8.150 nan 0.000 0.548 85 W N 2.070 123.356 121.300 -0.025 0.000 2.606 85 W HA 0.730 5.387 4.660 -0.006 0.000 0.332 85 W C -0.340 176.125 176.519 -0.089 0.000 1.052 85 W CA -1.362 55.955 57.345 -0.047 0.000 1.223 85 W CB 1.332 30.779 29.460 -0.022 0.000 1.383 85 W HN 0.702 nan 8.180 nan 0.000 0.524 86 V N 4.276 124.168 119.914 -0.037 0.000 2.530 86 V HA 0.341 4.458 4.120 -0.005 0.000 0.282 86 V C 0.268 176.192 176.094 -0.284 0.000 1.048 86 V CA -0.382 61.803 62.300 -0.192 0.000 0.997 86 V CB 0.687 32.378 31.823 -0.220 0.000 0.987 86 V HN 0.716 nan 8.190 nan 0.000 0.477 87 R N 2.916 123.245 120.500 -0.285 0.000 2.673 87 R HA 0.717 5.053 4.340 -0.005 0.000 0.281 87 R C -0.520 175.669 176.300 -0.185 0.000 0.991 87 R CA -0.605 55.343 56.100 -0.254 0.000 0.896 87 R CB 1.974 32.104 30.300 -0.284 0.000 1.201 87 R HN 0.791 nan 8.270 nan 0.000 0.457 88 A N 2.589 125.327 122.820 -0.138 0.000 2.388 88 A HA 0.166 4.482 4.320 -0.005 0.000 0.257 88 A C 0.496 178.059 177.584 -0.035 0.000 1.095 88 A CA -0.078 51.914 52.037 -0.075 0.000 0.791 88 A CB 0.754 19.744 19.000 -0.017 0.000 1.029 88 A HN 0.924 nan 8.150 nan 0.000 0.489 89 K N 0.288 120.687 120.400 -0.003 0.000 2.313 89 K HA 0.071 4.388 4.320 -0.005 0.000 0.197 89 K C 0.404 177.013 176.600 0.014 0.000 1.061 89 K CA 1.317 57.617 56.287 0.023 0.000 0.980 89 K CB 0.326 32.877 32.500 0.085 0.000 0.888 89 K HN 0.859 nan 8.250 nan 0.000 0.502 90 T N -1.936 112.626 114.554 0.012 0.000 2.900 90 T HA 0.598 4.945 4.350 -0.005 0.000 0.295 90 T C -0.585 174.128 174.700 0.021 0.000 1.044 90 T CA -0.912 61.194 62.100 0.010 0.000 0.995 90 T CB 1.766 70.634 68.868 0.000 0.000 1.072 90 T HN 0.123 nan 8.240 nan 0.000 0.473 91 A N 1.932 124.767 122.820 0.025 0.000 2.540 91 A HA 0.471 4.788 4.320 -0.005 0.000 0.264 91 A C 0.934 178.543 177.584 0.043 0.000 1.080 91 A CA -0.227 51.833 52.037 0.040 0.000 0.776 91 A CB -1.930 17.087 19.000 0.027 0.000 1.011 91 A HN 1.622 nan 8.150 nan 0.000 0.514 92 C N 1.556 120.899 119.300 0.072 0.000 2.802 92 C HA 0.804 5.261 4.460 -0.005 0.000 0.307 92 C C -0.463 174.593 174.990 0.110 0.000 1.222 92 C CA -1.042 58.013 59.018 0.062 0.000 1.580 92 C CB 1.061 28.816 27.740 0.025 0.000 2.119 92 C HN 0.811 nan 8.230 nan 0.000 0.479 93 E N 1.132 121.373 120.200 0.069 0.000 2.174 93 E HA 0.617 4.964 4.350 -0.005 0.000 0.282 93 E C -0.920 175.709 176.600 0.048 0.000 0.992 93 E CA -0.457 55.989 56.400 0.077 0.000 0.803 93 E CB 1.865 31.589 29.700 0.041 0.000 1.090 93 E HN 0.579 nan 8.360 nan 0.000 0.396 94 V N 1.681 121.636 119.914 0.067 0.000 2.638 94 V HA 0.582 4.699 4.120 -0.005 0.000 0.306 94 V C -0.269 175.769 176.094 -0.094 0.000 1.052 94 V CA -0.970 61.328 62.300 -0.003 0.000 0.885 94 V CB 1.747 33.558 31.823 -0.019 0.000 0.999 94 V HN 0.787 nan 8.190 nan 0.000 0.424 95 A N 3.926 126.747 122.820 0.001 0.000 2.306 95 A HA 0.877 5.194 4.320 -0.005 0.000 0.314 95 A C -0.164 177.458 177.584 0.065 0.000 1.164 95 A CA -0.483 51.542 52.037 -0.019 0.000 0.822 95 A CB 0.755 19.770 19.000 0.025 0.000 1.130 95 A HN 1.006 nan 8.150 nan 0.000 0.496 96 E N 1.256 121.483 120.200 0.046 0.000 2.314 96 E HA 0.737 5.084 4.350 -0.005 0.000 0.272 96 E C -1.606 174.999 176.600 0.008 0.000 0.884 96 E CA -0.646 55.793 56.400 0.065 0.000 0.753 96 E CB 1.952 31.792 29.700 0.233 0.000 1.213 96 E HN 0.555 nan 8.360 nan 0.000 0.432 97 I N 1.507 122.059 120.570 -0.030 0.000 2.656 97 I HA 0.248 4.415 4.170 -0.005 0.000 0.292 97 I C -0.406 175.756 176.117 0.076 0.000 1.144 97 I CA -0.693 60.609 61.300 0.004 0.000 1.038 97 I CB 2.252 40.231 38.000 -0.036 0.000 1.244 97 I HN 0.779 nan 8.210 nan 0.000 0.420 98 S N 5.027 120.788 115.700 0.102 0.000 2.573 98 S HA -0.057 4.409 4.470 -0.005 0.000 0.297 98 S C 0.944 175.682 174.600 0.230 0.000 1.280 98 S CA 0.559 58.834 58.200 0.125 0.000 1.061 98 S CB 0.241 63.502 63.200 0.101 0.000 0.812 98 S HN 0.647 nan 8.310 nan 0.000 0.500 99 Y N 3.213 123.499 120.300 -0.023 0.000 2.181 99 Y HA -0.178 4.368 4.550 -0.006 0.000 0.288 99 Y C 2.445 178.393 175.900 0.081 0.000 1.146 99 Y CA 1.609 59.702 58.100 -0.013 0.000 1.164 99 Y CB -0.176 38.244 38.460 -0.066 0.000 0.982 99 Y HN 0.759 nan 8.280 nan 0.000 0.515 100 K N 1.131 121.669 120.400 0.230 0.000 2.063 100 K HA -0.240 4.077 4.320 -0.005 0.000 0.208 100 K C 1.965 178.643 176.600 0.129 0.000 1.048 100 K CA 1.905 58.281 56.287 0.148 0.000 0.928 100 K CB -0.164 32.398 32.500 0.105 0.000 0.713 100 K HN 0.073 nan 8.250 nan 0.000 0.442 101 K N -0.927 119.552 120.400 0.132 0.000 2.116 101 K HA -0.069 4.248 4.320 -0.005 0.000 0.203 101 K C 1.938 178.590 176.600 0.087 0.000 1.052 101 K CA 1.035 57.378 56.287 0.092 0.000 0.952 101 K CB -0.297 32.250 32.500 0.079 0.000 0.729 101 K HN 0.176 nan 8.250 nan 0.000 0.446 102 F N 1.906 121.854 119.950 -0.004 0.000 2.126 102 F HA -0.192 4.331 4.527 -0.006 0.000 0.299 102 F C 1.920 177.714 175.800 -0.010 0.000 1.096 102 F CA 1.586 59.582 58.000 -0.007 0.000 1.255 102 F CB 0.029 39.030 39.000 0.001 0.000 0.997 102 F HN -0.045 nan 8.300 nan 0.000 0.479 103 R N -0.161 120.429 120.500 0.151 0.000 2.152 103 R HA -0.174 4.163 4.340 -0.005 0.000 0.232 103 R C 2.159 178.447 176.300 -0.019 0.000 1.117 103 R CA 1.550 57.685 56.100 0.059 0.000 0.981 103 R CB -0.407 29.950 30.300 0.096 0.000 0.870 103 R HN 0.521 nan 8.270 nan 0.000 0.451 104 Q N 0.299 120.087 119.800 -0.020 0.000 2.096 104 Q HA -0.035 4.302 4.340 -0.005 0.000 0.197 104 Q C 2.272 178.241 176.000 -0.052 0.000 0.964 104 Q CA 0.852 56.643 55.803 -0.019 0.000 0.838 104 Q CB 0.019 28.760 28.738 0.005 0.000 0.906 104 Q HN 0.324 nan 8.270 nan 0.000 0.444 105 L N 0.687 121.819 121.223 -0.152 0.000 2.013 105 L HA -0.257 4.080 4.340 -0.005 0.000 0.212 105 L C 2.355 179.201 176.870 -0.040 0.000 1.073 105 L CA 1.229 55.977 54.840 -0.155 0.000 0.753 105 L CB -0.618 41.160 42.059 -0.468 0.000 0.890 105 L HN 0.285 nan 8.230 nan 0.000 0.432 106 I N -0.716 119.728 120.570 -0.209 0.000 2.248 106 I HA -0.324 3.843 4.170 -0.005 0.000 0.248 106 I C 2.746 178.841 176.117 -0.036 0.000 1.107 106 I CA 1.116 62.331 61.300 -0.142 0.000 1.373 106 I CB -0.410 37.497 38.000 -0.155 0.000 1.055 106 I HN 0.415 nan 8.210 nan 0.000 0.418 107 Q N 0.349 120.139 119.800 -0.017 0.000 2.046 107 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 107 Q C 2.568 178.573 176.000 0.008 0.000 0.975 107 Q CA 1.381 57.184 55.803 0.001 0.000 0.836 107 Q CB -0.705 28.038 28.738 0.008 0.000 0.896 107 Q HN 0.414 nan 8.270 nan 0.000 0.428 108 V N 1.603 121.545 119.914 0.047 0.000 2.233 108 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 108 V C 0.481 176.534 176.094 -0.068 0.000 1.050 108 V CA 1.543 63.858 62.300 0.025 0.000 1.010 108 V CB -0.203 31.710 31.823 0.149 0.000 0.637 108 V HN 0.336 nan 8.190 nan 0.000 0.444 109 N N -0.700 117.993 118.700 -0.012 0.000 2.751 109 N HA 0.224 4.961 4.740 -0.005 0.000 0.238 109 N C -2.415 173.115 175.510 0.033 0.000 1.351 109 N CA -1.018 51.975 53.050 -0.095 0.000 0.751 109 N CB 1.310 39.571 38.487 -0.377 0.000 1.342 109 N HN 0.165 nan 8.380 nan 0.000 0.540 110 P HA -0.177 nan 4.420 nan 0.000 0.233 110 P C 0.619 177.908 177.300 -0.017 0.000 1.157 110 P CA 0.919 64.008 63.100 -0.018 0.000 0.764 110 P CB 0.584 32.270 31.700 -0.023 0.000 0.798 111 D N 0.087 120.487 120.400 -0.001 0.000 2.091 111 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 111 D C 1.788 178.080 176.300 -0.013 0.000 0.980 111 D CA 0.505 54.502 54.000 -0.004 0.000 0.831 111 D CB -0.660 40.145 40.800 0.008 0.000 0.987 111 D HN 0.063 nan 8.370 nan 0.000 0.460 112 I N 0.531 121.101 120.570 -0.001 0.000 2.151 112 I HA -0.251 3.916 4.170 -0.005 0.000 0.243 112 I C 2.160 178.220 176.117 -0.094 0.000 1.080 112 I CA 1.194 62.444 61.300 -0.085 0.000 1.339 112 I CB -0.669 37.227 38.000 -0.175 0.000 1.039 112 I HN 0.119 nan 8.210 nan 0.000 0.409 113 L N 0.167 121.348 121.223 -0.070 0.000 2.089 113 L HA -0.272 4.065 4.340 -0.005 0.000 0.213 113 L C 2.347 179.195 176.870 -0.037 0.000 1.079 113 L CA 2.097 56.932 54.840 -0.007 0.000 0.758 113 L CB -0.829 41.226 42.059 -0.007 0.000 0.891 113 L HN 0.349 nan 8.230 nan 0.000 0.433 114 M N -1.225 118.347 119.600 -0.048 0.000 2.086 114 M HA -0.219 4.258 4.480 -0.005 0.000 0.261 114 M C 2.411 178.661 176.300 -0.083 0.000 1.067 114 M CA 1.590 56.859 55.300 -0.052 0.000 1.116 114 M CB -0.768 31.811 32.600 -0.036 0.000 1.348 114 M HN 0.226 nan 8.290 nan 0.000 0.407 115 R N 0.526 120.965 120.500 -0.101 0.000 2.127 115 R HA -0.167 4.170 4.340 -0.005 0.000 0.228 115 R C 2.237 178.376 176.300 -0.268 0.000 1.125 115 R CA 1.745 57.768 56.100 -0.129 0.000 0.904 115 R CB -1.306 28.943 30.300 -0.086 0.000 0.831 115 R HN 0.412 nan 8.270 nan 0.000 0.431 116 L N -0.006 120.878 121.223 -0.565 0.000 2.034 116 L HA -0.314 4.023 4.340 -0.005 0.000 0.217 116 L C 2.245 178.904 176.870 -0.353 0.000 1.077 116 L CA 2.352 56.664 54.840 -0.880 0.000 0.769 116 L CB -0.681 40.711 42.059 -1.112 0.000 0.890 116 L HN 0.335 nan 8.230 nan 0.000 0.435 117 S N -0.339 115.249 115.700 -0.188 0.000 2.380 117 S HA -0.244 4.223 4.470 -0.005 0.000 0.229 117 S C 1.730 176.272 174.600 -0.097 0.000 1.043 117 S CA 1.317 59.464 58.200 -0.088 0.000 1.038 117 S CB -0.491 62.677 63.200 -0.055 0.000 0.872 117 S HN 0.762 nan 8.310 nan 0.000 0.456 118 A N 1.397 124.150 122.820 -0.112 0.000 3.154 118 A HA -0.081 4.236 4.320 -0.005 0.000 0.157 118 A C 1.590 179.140 177.584 -0.057 0.000 0.966 118 A CA 1.729 53.723 52.037 -0.071 0.000 1.076 118 A CB -1.503 17.463 19.000 -0.057 0.000 0.868 118 A HN 0.795 nan 8.150 nan 0.000 0.549 119 Q N -1.729 118.049 119.800 -0.036 0.000 2.612 119 Q HA -0.446 3.891 4.340 -0.005 0.000 0.249 119 Q C 1.793 177.789 176.000 -0.008 0.000 1.066 119 Q CA 2.891 58.690 55.803 -0.007 0.000 1.013 119 Q CB -1.350 27.395 28.738 0.012 0.000 0.934 119 Q HN 0.639 nan 8.270 nan 0.000 0.590 120 M N 0.718 120.309 119.600 -0.014 0.000 3.553 120 M HA -0.423 4.054 4.480 -0.005 0.000 0.277 120 M C 2.357 178.654 176.300 -0.006 0.000 0.942 120 M CA 2.767 58.064 55.300 -0.004 0.000 1.002 120 M CB -1.166 31.426 32.600 -0.014 0.000 1.363 120 M HN 0.676 nan 8.290 nan 0.000 0.573 121 A N 0.076 122.884 122.820 -0.019 0.000 1.881 121 A HA -0.289 4.028 4.320 -0.005 0.000 0.219 121 A C 2.018 179.597 177.584 -0.008 0.000 1.215 121 A CA 2.805 54.831 52.037 -0.018 0.000 0.648 121 A CB -1.114 17.871 19.000 -0.025 0.000 0.832 121 A HN 0.691 nan 8.150 nan 0.000 0.455 122 R N -0.753 119.744 120.500 -0.005 0.000 2.152 122 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 122 R C 2.044 178.349 176.300 0.009 0.000 1.117 122 R CA 1.458 57.559 56.100 0.003 0.000 0.981 122 R CB -0.328 29.976 30.300 0.007 0.000 0.870 122 R HN 0.513 nan 8.270 nan 0.000 0.451 123 R N 0.210 120.716 120.500 0.011 0.000 2.193 123 R HA 0.048 4.384 4.340 -0.005 0.000 0.213 123 R C 2.147 178.456 176.300 0.016 0.000 1.055 123 R CA 0.769 56.880 56.100 0.019 0.000 0.995 123 R CB -0.005 30.310 30.300 0.025 0.000 0.893 123 R HN 0.313 nan 8.270 nan 0.000 0.459 124 L N -0.259 120.968 121.223 0.008 0.000 2.202 124 L HA -0.016 4.320 4.340 -0.005 0.000 0.205 124 L C 2.309 179.181 176.870 0.003 0.000 1.083 124 L CA 0.570 55.413 54.840 0.005 0.000 0.790 124 L CB -0.170 41.887 42.059 -0.003 0.000 0.942 124 L HN 0.095 nan 8.230 nan 0.000 0.452 125 Q N -0.128 119.673 119.800 0.000 0.000 2.576 125 Q HA -0.149 4.188 4.340 -0.005 0.000 0.218 125 Q C 1.461 177.463 176.000 0.004 0.000 0.983 125 Q CA 0.871 56.674 55.803 -0.001 0.000 0.920 125 Q CB 0.223 28.959 28.738 -0.003 0.000 0.973 125 Q HN 0.393 nan 8.270 nan 0.000 0.528 126 V N -1.923 117.997 119.914 0.009 0.000 3.523 126 V HA 0.090 4.207 4.120 -0.005 0.000 0.255 126 V C 0.842 176.946 176.094 0.017 0.000 1.226 126 V CA 0.733 63.041 62.300 0.014 0.000 1.092 126 V CB 1.291 33.125 31.823 0.019 0.000 0.817 126 V HN 0.076 nan 8.190 nan 0.000 0.458 127 T N 0.232 114.795 114.554 0.016 0.000 2.809 127 T HA 0.653 5.000 4.350 -0.005 0.000 0.296 127 T C -0.406 174.301 174.700 0.011 0.000 1.015 127 T CA 0.789 62.900 62.100 0.019 0.000 0.954 127 T CB 0.762 69.644 68.868 0.023 0.000 0.950 127 T HN 0.425 nan 8.240 nan 0.000 0.450 128 S N 3.787 119.492 115.700 0.008 0.000 3.052 128 S HA 0.019 4.486 4.470 -0.005 0.000 0.294 128 S C -1.432 173.161 174.600 -0.012 0.000 1.200 128 S CA 0.185 58.383 58.200 -0.003 0.000 1.600 128 S CB -0.793 62.403 63.200 -0.006 0.000 1.249 128 S HN 0.906 nan 8.310 nan 0.000 0.350 129 E N 0.890 121.075 120.200 -0.024 0.000 2.106 129 E HA -0.211 4.136 4.350 -0.005 0.000 0.175 129 E C -0.432 176.143 176.600 -0.042 0.000 1.448 129 E CA 1.215 57.594 56.400 -0.035 0.000 0.672 129 E CB -1.259 28.428 29.700 -0.022 0.000 1.057 129 E HN 0.417 nan 8.360 nan 0.000 0.321 134 L N -0.026 121.249 121.223 0.086 0.000 1.990 134 L HA -0.117 4.220 4.340 -0.005 0.000 0.213 134 L C 2.607 179.519 176.870 0.070 0.000 1.072 134 L CA 2.556 57.434 54.840 0.065 0.000 0.755 134 L CB -0.873 41.211 42.059 0.040 0.000 0.889 134 L HN 0.801 nan 8.230 nan 0.000 0.432 135 A N -0.472 122.396 122.820 0.080 0.000 1.940 135 A HA -0.279 4.038 4.320 -0.005 0.000 0.219 135 A C 2.172 179.823 177.584 0.111 0.000 1.176 135 A CA 1.830 53.913 52.037 0.077 0.000 0.631 135 A CB -0.817 18.229 19.000 0.075 0.000 0.814 135 A HN 0.435 nan 8.150 nan 0.000 0.446 136 F N 0.258 120.207 119.950 -0.001 0.000 2.163 136 F HA 0.005 4.528 4.527 -0.005 0.000 0.297 136 F C 1.838 177.637 175.800 -0.001 0.000 1.094 136 F CA 1.310 59.309 58.000 -0.001 0.000 1.290 136 F CB -0.264 38.735 39.000 -0.001 0.000 1.017 136 F HN 0.117 nan 8.300 nan 0.000 0.483 137 L N -0.120 121.082 121.223 -0.035 0.000 2.191 137 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 137 L C 2.071 178.857 176.870 -0.140 0.000 1.103 137 L CA 1.303 56.067 54.840 -0.126 0.000 0.769 137 L CB -0.746 41.313 42.059 -0.000 0.000 0.908 137 L HN 0.130 nan 8.230 nan 0.000 0.438 138 D N -0.023 120.323 120.400 -0.089 0.000 2.084 138 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 138 D C 2.194 178.430 176.300 -0.107 0.000 0.990 138 D CA 1.139 55.097 54.000 -0.071 0.000 0.826 138 D CB 0.106 40.886 40.800 -0.033 0.000 0.971 138 D HN 0.015 nan 8.370 nan 0.000 0.453 139 V N 0.285 120.114 119.914 -0.141 0.000 2.407 139 V HA -0.216 3.901 4.120 -0.005 0.000 0.248 139 V C 2.468 178.438 176.094 -0.206 0.000 1.055 139 V CA 1.995 64.204 62.300 -0.152 0.000 1.049 139 V CB -0.860 30.878 31.823 -0.142 0.000 0.662 139 V HN 0.244 nan 8.190 nan 0.000 0.455 140 T N 0.478 114.835 114.554 -0.328 0.000 2.788 140 T HA -0.108 4.239 4.350 -0.005 0.000 0.268 140 T C 1.919 176.519 174.700 -0.166 0.000 1.044 140 T CA 1.501 63.419 62.100 -0.304 0.000 1.139 140 T CB -0.543 68.078 68.868 -0.412 0.000 0.867 140 T HN 0.624 nan 8.240 nan 0.000 0.454 141 G N 1.202 109.922 108.800 -0.134 0.000 2.403 141 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.216 141 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.216 141 G C 1.751 176.610 174.900 -0.069 0.000 1.154 141 G CA 0.099 45.150 45.100 -0.082 0.000 0.784 141 G HN 0.383 nan 8.290 nan 0.000 0.538 142 R N -0.188 120.268 120.500 -0.074 0.000 2.066 142 R HA 0.104 4.441 4.340 -0.005 0.000 0.232 142 R C 2.580 178.846 176.300 -0.056 0.000 1.131 142 R CA 0.962 57.028 56.100 -0.057 0.000 0.955 142 R CB -0.374 29.895 30.300 -0.053 0.000 0.851 142 R HN 0.368 nan 8.270 nan 0.000 0.432 143 I N 0.644 121.171 120.570 -0.071 0.000 2.286 143 I HA -0.233 3.934 4.170 -0.005 0.000 0.248 143 I C 2.594 178.676 176.117 -0.058 0.000 1.115 143 I CA 1.103 62.365 61.300 -0.064 0.000 1.392 143 I CB -0.430 37.525 38.000 -0.074 0.000 1.065 143 I HN 0.173 nan 8.210 nan 0.000 0.418 144 A N 0.176 122.959 122.820 -0.063 0.000 1.933 144 A HA -0.291 4.026 4.320 -0.005 0.000 0.218 144 A C 2.327 179.886 177.584 -0.042 0.000 1.175 144 A CA 1.898 53.904 52.037 -0.052 0.000 0.628 144 A CB -0.668 18.302 19.000 -0.050 0.000 0.814 144 A HN 0.520 nan 8.150 nan 0.000 0.444 145 Q N -0.869 118.907 119.800 -0.039 0.000 2.079 145 Q HA -0.143 4.194 4.340 -0.005 0.000 0.200 145 Q C 2.042 178.024 176.000 -0.029 0.000 0.974 145 Q CA 1.989 57.774 55.803 -0.030 0.000 0.840 145 Q CB -0.277 28.445 28.738 -0.028 0.000 0.898 145 Q HN 0.596 nan 8.270 nan 0.000 0.430 146 T N 1.589 116.123 114.554 -0.032 0.000 2.684 146 T HA -0.162 4.185 4.350 -0.005 0.000 0.267 146 T C 1.781 176.462 174.700 -0.031 0.000 1.036 146 T CA 1.472 63.554 62.100 -0.030 0.000 1.148 146 T CB -0.226 68.623 68.868 -0.031 0.000 0.863 146 T HN 0.257 nan 8.240 nan 0.000 0.436 147 L N 0.239 121.439 121.223 -0.038 0.000 2.093 147 L HA 0.043 4.380 4.340 -0.005 0.000 0.208 147 L C 2.495 179.343 176.870 -0.038 0.000 1.085 147 L CA 0.812 55.626 54.840 -0.044 0.000 0.755 147 L CB -0.571 41.453 42.059 -0.059 0.000 0.904 147 L HN 0.214 nan 8.230 nan 0.000 0.435 148 L N 0.080 121.284 121.223 -0.032 0.000 2.046 148 L HA -0.246 4.091 4.340 -0.005 0.000 0.208 148 L C 2.140 179.000 176.870 -0.016 0.000 1.077 148 L CA 1.785 56.611 54.840 -0.022 0.000 0.747 148 L CB -0.244 41.804 42.059 -0.018 0.000 0.896 148 L HN 0.355 nan 8.230 nan 0.000 0.432 149 N N -0.673 118.017 118.700 -0.017 0.000 2.171 149 N HA -0.154 4.583 4.740 -0.005 0.000 0.184 149 N C 1.868 177.371 175.510 -0.012 0.000 1.021 149 N CA 0.955 53.997 53.050 -0.013 0.000 0.854 149 N CB -0.080 38.399 38.487 -0.013 0.000 0.994 149 N HN 0.290 nan 8.380 nan 0.000 0.426 150 L N 0.709 121.922 121.223 -0.016 0.000 2.191 150 L HA -0.075 4.262 4.340 -0.005 0.000 0.212 150 L C 2.370 179.233 176.870 -0.012 0.000 1.103 150 L CA 0.435 55.266 54.840 -0.015 0.000 0.769 150 L CB -0.361 41.686 42.059 -0.020 0.000 0.908 150 L HN 0.239 nan 8.230 nan 0.000 0.438 151 A N -0.152 122.660 122.820 -0.013 0.000 2.067 151 A HA -0.148 4.169 4.320 -0.005 0.000 0.219 151 A C 2.125 179.710 177.584 0.001 0.000 1.158 151 A CA 1.162 53.194 52.037 -0.007 0.000 0.661 151 A CB -0.187 18.807 19.000 -0.009 0.000 0.801 151 A HN 0.339 nan 8.150 nan 0.000 0.452 152 K N -0.112 120.288 120.400 -0.001 0.000 2.404 152 K HA 0.082 4.398 4.320 -0.005 0.000 0.194 152 K C 0.001 176.603 176.600 0.002 0.000 1.023 152 K CA -0.071 56.217 56.287 0.002 0.000 1.094 152 K CB 0.198 32.699 32.500 0.001 0.000 0.841 152 K HN 0.427 nan 8.250 nan 0.000 0.523 153 Q N 0.581 120.381 119.800 0.000 0.000 2.394 153 Q HA 0.055 4.392 4.340 -0.005 0.000 0.248 153 Q C -1.843 174.159 176.000 0.003 0.000 0.992 153 Q CA -1.497 54.306 55.803 0.001 0.000 0.888 153 Q CB 0.342 29.079 28.738 -0.002 0.000 1.257 153 Q HN -0.075 nan 8.270 nan 0.000 0.462 154 P HA -0.132 nan 4.420 nan 0.000 0.222 154 P C -0.058 177.246 177.300 0.006 0.000 1.147 154 P CA 1.158 64.261 63.100 0.005 0.000 0.790 154 P CB 0.189 31.891 31.700 0.004 0.000 0.780 155 D N -1.427 118.976 120.400 0.004 0.000 2.370 155 D HA 0.245 4.882 4.640 -0.005 0.000 0.230 155 D C 0.325 176.629 176.300 0.007 0.000 1.143 155 D CA -0.403 53.600 54.000 0.005 0.000 0.834 155 D CB -0.590 40.212 40.800 0.003 0.000 0.944 155 D HN 0.040 nan 8.370 nan 0.000 0.504 156 A N 0.540 123.365 122.820 0.008 0.000 2.316 156 A HA 0.572 4.889 4.320 -0.005 0.000 0.284 156 A C 0.207 177.803 177.584 0.020 0.000 1.115 156 A CA -0.652 51.391 52.037 0.011 0.000 0.812 156 A CB 0.539 19.545 19.000 0.009 0.000 1.064 156 A HN 0.137 nan 8.150 nan 0.000 0.489 157 M N 1.347 120.964 119.600 0.027 0.000 2.314 157 M HA 0.289 4.766 4.480 -0.005 0.000 0.342 157 M C 0.051 176.389 176.300 0.062 0.000 1.171 157 M CA 0.070 55.395 55.300 0.042 0.000 1.098 157 M CB 1.017 33.647 32.600 0.049 0.000 1.559 157 M HN 0.666 nan 8.290 nan 0.000 0.459 158 T N 2.723 117.313 114.554 0.060 0.000 2.749 158 T HA 0.222 4.569 4.350 -0.005 0.000 0.295 158 T C -0.189 174.575 174.700 0.106 0.000 0.936 158 T CA -0.130 62.012 62.100 0.070 0.000 1.060 158 T CB 0.084 68.975 68.868 0.038 0.000 0.904 158 T HN 0.371 nan 8.240 nan 0.000 0.500 159 H N 3.945 123.032 119.070 0.029 0.000 2.524 159 H HA 0.262 4.814 4.556 -0.005 0.000 0.353 159 H C -2.065 173.289 175.328 0.044 0.000 1.136 159 H CA -2.429 53.643 56.048 0.040 0.000 1.193 159 H CB 2.426 32.222 29.762 0.057 0.000 1.558 159 H HN 0.265 nan 8.280 nan 0.000 0.515 160 P HA -0.152 nan 4.420 nan 0.000 0.218 160 P C 0.471 177.783 177.300 0.021 0.000 1.146 160 P CA 1.308 64.306 63.100 -0.171 0.000 0.820 160 P CB 0.456 31.986 31.700 -0.283 0.000 0.778 161 D N -2.462 118.098 120.400 0.267 0.000 2.338 161 D HA 0.178 4.815 4.640 -0.005 0.000 0.208 161 D C 1.481 177.951 176.300 0.284 0.000 0.997 161 D CA 1.152 55.333 54.000 0.302 0.000 0.880 161 D CB 0.562 41.609 40.800 0.412 0.000 0.980 161 D HN 0.188 nan 8.370 nan 0.000 0.509 162 G N -0.683 108.296 108.800 0.299 0.000 2.600 162 G HA2 0.228 4.185 3.960 -0.005 0.000 0.072 162 G HA3 0.228 4.185 3.960 -0.005 0.000 0.072 162 G C -1.300 173.691 174.900 0.152 0.000 1.051 162 G CA -0.507 44.702 45.100 0.181 0.000 1.230 162 G HN -0.095 nan 8.290 nan 0.000 0.547 163 M N 1.219 120.872 119.600 0.089 0.000 2.393 163 M HA 0.556 5.033 4.480 -0.005 0.000 0.316 163 M C -0.648 175.657 176.300 0.009 0.000 1.087 163 M CA -0.626 54.709 55.300 0.058 0.000 0.937 163 M CB 1.384 34.002 32.600 0.030 0.000 1.668 163 M HN 0.639 nan 8.290 nan 0.000 0.438 164 Q N 3.253 123.066 119.800 0.022 0.000 2.307 164 Q HA 0.696 5.033 4.340 -0.005 0.000 0.262 164 Q C -1.392 174.599 176.000 -0.014 0.000 0.961 164 Q CA -0.663 55.126 55.803 -0.023 0.000 0.882 164 Q CB 1.516 30.259 28.738 0.009 0.000 1.264 164 Q HN 0.694 nan 8.270 nan 0.000 0.446 165 I N 0.128 120.677 120.570 -0.034 0.000 3.023 165 I HA 0.678 4.844 4.170 -0.005 0.000 0.312 165 I C -1.229 174.876 176.117 -0.020 0.000 1.056 165 I CA -1.078 60.209 61.300 -0.023 0.000 1.033 165 I CB 1.758 39.741 38.000 -0.029 0.000 1.233 165 I HN 0.373 nan 8.210 nan 0.000 0.462 166 K N 2.902 123.294 120.400 -0.013 0.000 2.450 166 K HA 0.832 5.149 4.320 -0.005 0.000 0.257 166 K C -1.570 175.024 176.600 -0.011 0.000 0.953 166 K CA -0.444 55.838 56.287 -0.008 0.000 0.844 166 K CB 0.870 33.369 32.500 -0.002 0.000 1.103 166 K HN 0.829 nan 8.250 nan 0.000 0.429 167 I N 2.379 122.941 120.570 -0.012 0.000 2.746 167 I HA 0.247 4.414 4.170 -0.005 0.000 0.290 167 I C -0.892 175.217 176.117 -0.013 0.000 1.600 167 I CA -0.358 60.934 61.300 -0.013 0.000 1.019 167 I CB 1.988 39.978 38.000 -0.018 0.000 1.426 167 I HN 0.791 nan 8.210 nan 0.000 0.460 168 T N 2.560 117.108 114.554 -0.011 0.000 2.849 168 T HA 0.422 4.768 4.350 -0.005 0.000 0.284 168 T C 1.025 175.717 174.700 -0.014 0.000 1.004 168 T CA -0.381 61.712 62.100 -0.011 0.000 1.021 168 T CB 1.435 70.298 68.868 -0.008 0.000 1.013 168 T HN 0.739 nan 8.240 nan 0.000 0.527 169 R N 0.586 121.077 120.500 -0.015 0.000 2.115 169 R HA -0.113 4.224 4.340 -0.005 0.000 0.230 169 R C 2.692 178.985 176.300 -0.012 0.000 1.111 169 R CA 1.755 57.845 56.100 -0.016 0.000 0.976 169 R CB -0.345 29.946 30.300 -0.016 0.000 0.870 169 R HN 0.876 nan 8.270 nan 0.000 0.445 170 Q N 0.937 120.731 119.800 -0.010 0.000 2.172 170 Q HA -0.113 4.224 4.340 -0.005 0.000 0.200 170 Q C 1.341 177.336 176.000 -0.008 0.000 0.964 170 Q CA 1.556 57.355 55.803 -0.008 0.000 0.855 170 Q CB -0.113 28.621 28.738 -0.006 0.000 0.918 170 Q HN 0.341 nan 8.270 nan 0.000 0.444 171 E N 0.287 120.481 120.200 -0.010 0.000 2.106 171 E HA -0.101 4.245 4.350 -0.005 0.000 0.192 171 E C 1.803 178.395 176.600 -0.013 0.000 0.984 171 E CA 0.984 57.378 56.400 -0.010 0.000 0.806 171 E CB -0.022 29.672 29.700 -0.010 0.000 0.750 171 E HN 0.397 nan 8.360 nan 0.000 0.458 172 I N 0.657 121.217 120.570 -0.016 0.000 2.226 172 I HA -0.147 4.019 4.170 -0.005 0.000 0.245 172 I C 2.510 178.616 176.117 -0.018 0.000 1.100 172 I CA 1.443 62.732 61.300 -0.020 0.000 1.374 172 I CB -1.577 36.409 38.000 -0.024 0.000 1.057 172 I HN 0.134 nan 8.210 nan 0.000 0.413 173 G N 0.020 108.812 108.800 -0.014 0.000 2.408 173 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.217 173 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.217 173 G C 1.615 176.510 174.900 -0.009 0.000 1.150 173 G CA 0.615 45.709 45.100 -0.010 0.000 0.776 173 G HN 0.453 nan 8.290 nan 0.000 0.542 174 Q N -0.329 119.466 119.800 -0.008 0.000 2.084 174 Q HA -0.089 4.248 4.340 -0.005 0.000 0.202 174 Q C 2.514 178.508 176.000 -0.009 0.000 0.978 174 Q CA 0.973 56.772 55.803 -0.007 0.000 0.844 174 Q CB -0.124 28.610 28.738 -0.007 0.000 0.898 174 Q HN 0.372 nan 8.270 nan 0.000 0.426 175 I N 0.218 120.781 120.570 -0.011 0.000 2.142 175 I HA -0.215 3.952 4.170 -0.005 0.000 0.240 175 I C 2.360 178.468 176.117 -0.015 0.000 1.078 175 I CA 0.991 62.284 61.300 -0.013 0.000 1.343 175 I CB -1.070 36.920 38.000 -0.015 0.000 1.046 175 I HN 0.145 nan 8.210 nan 0.000 0.405 176 V N 0.390 120.293 119.914 -0.018 0.000 2.488 176 V HA 0.080 4.196 4.120 -0.005 0.000 0.246 176 V C 1.398 177.482 176.094 -0.016 0.000 1.046 176 V CA 1.303 63.590 62.300 -0.021 0.000 1.053 176 V CB -0.662 31.144 31.823 -0.029 0.000 0.679 176 V HN 0.720 nan 8.190 nan 0.000 0.458 177 G N 0.372 109.165 108.800 -0.011 0.000 2.427 177 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.193 177 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.193 177 G C -0.183 174.716 174.900 -0.003 0.000 1.086 177 G CA -0.154 44.942 45.100 -0.006 0.000 0.818 177 G HN 1.018 nan 8.290 nan 0.000 0.490 178 C N -0.985 118.314 119.300 -0.002 0.000 3.236 178 C HA 0.966 5.423 4.460 -0.005 0.000 0.312 178 C C 1.006 176.000 174.990 0.007 0.000 1.374 178 C CA -0.066 58.956 59.018 0.006 0.000 1.455 178 C CB 1.365 29.109 27.740 0.007 0.000 1.834 178 C HN 1.809 nan 8.230 nan 0.000 0.460 179 S N 0.865 116.574 115.700 0.014 0.000 2.584 179 S HA 0.275 4.742 4.470 -0.005 0.000 0.270 179 S C 0.933 175.539 174.600 0.010 0.000 1.346 179 S CA -0.244 57.963 58.200 0.012 0.000 1.018 179 S CB 0.416 63.626 63.200 0.016 0.000 0.899 179 S HN 0.888 nan 8.310 nan 0.000 0.542 180 R N 0.619 121.123 120.500 0.006 0.000 2.152 180 R HA -0.107 4.230 4.340 -0.005 0.000 0.232 180 R C 1.877 178.181 176.300 0.007 0.000 1.117 180 R CA 1.706 57.808 56.100 0.003 0.000 0.981 180 R CB -0.341 29.959 30.300 -0.000 0.000 0.870 180 R HN 0.743 nan 8.270 nan 0.000 0.451 181 E N -0.613 119.594 120.200 0.012 0.000 2.028 181 E HA -0.091 4.256 4.350 -0.005 0.000 0.191 181 E C 1.953 178.573 176.600 0.033 0.000 0.988 181 E CA 1.647 58.058 56.400 0.017 0.000 0.799 181 E CB -0.415 29.294 29.700 0.015 0.000 0.755 181 E HN 0.139 nan 8.360 nan 0.000 0.447 182 T N 0.699 115.280 114.554 0.045 0.000 2.721 182 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 182 T C 1.950 176.688 174.700 0.063 0.000 1.038 182 T CA 1.389 63.536 62.100 0.079 0.000 1.145 182 T CB -0.412 68.501 68.868 0.076 0.000 0.858 182 T HN -0.040 nan 8.240 nan 0.000 0.459 183 V N 1.310 121.241 119.914 0.028 0.000 2.295 183 V HA -0.115 4.002 4.120 -0.005 0.000 0.246 183 V C 2.901 179.004 176.094 0.014 0.000 1.049 183 V CA 2.026 64.331 62.300 0.009 0.000 1.024 183 V CB -1.397 30.424 31.823 -0.003 0.000 0.648 183 V HN 0.595 nan 8.190 nan 0.000 0.447 184 G N -0.055 108.755 108.800 0.016 0.000 2.422 184 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.218 184 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.218 184 G C 1.657 176.577 174.900 0.033 0.000 1.146 184 G CA 0.973 46.081 45.100 0.012 0.000 0.769 184 G HN 0.431 nan 8.290 nan 0.000 0.547 185 R N 0.396 120.932 120.500 0.060 0.000 2.081 185 R HA 0.012 4.349 4.340 -0.005 0.000 0.235 185 R C 2.315 178.699 176.300 0.140 0.000 1.131 185 R CA 1.157 57.317 56.100 0.101 0.000 0.960 185 R CB -0.452 29.933 30.300 0.141 0.000 0.856 185 R HN 0.338 nan 8.270 nan 0.000 0.436 186 I N -0.066 120.571 120.570 0.113 0.000 2.400 186 I HA -0.128 4.039 4.170 -0.005 0.000 0.248 186 I C 1.838 177.970 176.117 0.025 0.000 1.109 186 I CA 0.634 61.972 61.300 0.063 0.000 1.425 186 I CB -0.864 37.114 38.000 -0.037 0.000 1.094 186 I HN 0.150 nan 8.210 nan 0.000 0.425 187 L N 1.182 122.411 121.223 0.009 0.000 2.012 187 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 187 L C 2.583 179.455 176.870 0.005 0.000 1.073 187 L CA 1.785 56.620 54.840 -0.007 0.000 0.748 187 L CB -1.045 41.004 42.059 -0.017 0.000 0.891 187 L HN 0.231 nan 8.230 nan 0.000 0.431 188 K N -0.611 119.800 120.400 0.018 0.000 2.032 188 K HA -0.256 4.061 4.320 -0.005 0.000 0.209 188 K C 2.237 178.860 176.600 0.038 0.000 1.048 188 K CA 2.016 58.317 56.287 0.024 0.000 0.927 188 K CB -0.220 32.296 32.500 0.026 0.000 0.712 188 K HN 0.265 nan 8.250 nan 0.000 0.441 189 M N 0.937 120.571 119.600 0.057 0.000 2.067 189 M HA -0.184 4.293 4.480 -0.005 0.000 0.260 189 M C 1.984 178.314 176.300 0.049 0.000 1.069 189 M CA 1.568 56.909 55.300 0.069 0.000 1.117 189 M CB -0.107 32.563 32.600 0.116 0.000 1.334 189 M HN 0.202 nan 8.290 nan 0.000 0.407 190 L N -0.180 121.060 121.223 0.029 0.000 2.127 190 L HA -0.225 4.111 4.340 -0.005 0.000 0.211 190 L C 2.402 179.284 176.870 0.021 0.000 1.089 190 L CA 1.624 56.472 54.840 0.012 0.000 0.757 190 L CB -0.797 41.250 42.059 -0.020 0.000 0.899 190 L HN 0.485 nan 8.230 nan 0.000 0.434 191 E N 0.112 120.325 120.200 0.021 0.000 2.152 191 E HA -0.205 4.142 4.350 -0.005 0.000 0.192 191 E C 1.427 178.070 176.600 0.070 0.000 0.983 191 E CA 1.013 57.436 56.400 0.039 0.000 0.818 191 E CB 0.220 29.937 29.700 0.028 0.000 0.758 191 E HN 0.402 nan 8.360 nan 0.000 0.467 192 D N 0.299 120.734 120.400 0.059 0.000 2.269 192 D HA -0.104 4.533 4.640 -0.005 0.000 0.208 192 D C 1.360 177.702 176.300 0.070 0.000 0.963 192 D CA 0.588 54.625 54.000 0.062 0.000 0.864 192 D CB 0.030 40.861 40.800 0.052 0.000 0.936 192 D HN 0.198 nan 8.370 nan 0.000 0.505 193 Q N 0.380 120.223 119.800 0.072 0.000 2.444 193 Q HA 0.040 4.377 4.340 -0.005 0.000 0.206 193 Q C -0.002 176.060 176.000 0.104 0.000 0.948 193 Q CA 0.044 55.892 55.803 0.075 0.000 0.946 193 Q CB -0.069 28.706 28.738 0.061 0.000 1.027 193 Q HN 0.164 nan 8.270 nan 0.000 0.513 194 N N -0.009 118.774 118.700 0.139 0.000 2.735 194 N HA -0.185 4.552 4.740 -0.005 0.000 0.248 194 N C 0.289 176.015 175.510 0.361 0.000 1.083 194 N CA 0.563 53.750 53.050 0.228 0.000 0.703 194 N CB -1.515 37.048 38.487 0.126 0.000 1.005 194 N HN 0.324 nan 8.380 nan 0.000 0.550 195 L N -1.391 119.971 121.223 0.232 0.000 2.500 195 L HA 0.310 4.646 4.340 -0.005 0.000 0.219 195 L C 1.090 177.859 176.870 -0.168 0.000 1.057 195 L CA 0.383 55.313 54.840 0.150 0.000 0.854 195 L CB 0.090 42.180 42.059 0.052 0.000 1.078 195 L HN 0.277 nan 8.230 nan 0.000 0.480 196 I N -3.996 116.404 120.570 -0.282 0.000 3.343 196 I HA 0.671 4.837 4.170 -0.005 0.000 0.315 196 I C -0.594 175.263 176.117 -0.433 0.000 1.153 196 I CA -0.858 60.126 61.300 -0.528 0.000 0.952 196 I CB 2.078 39.922 38.000 -0.260 0.000 1.287 196 I HN -0.105 nan 8.210 nan 0.000 0.472 197 S N 0.852 116.341 115.700 -0.350 0.000 2.575 197 S HA 0.935 5.401 4.470 -0.005 0.000 0.278 197 S C -0.904 173.657 174.600 -0.065 0.000 1.139 197 S CA -0.210 57.911 58.200 -0.131 0.000 0.954 197 S CB 1.202 64.347 63.200 -0.092 0.000 1.054 197 S HN 1.476 nan 8.310 nan 0.000 0.483 198 A N 2.916 125.742 122.820 0.010 0.000 2.330 198 A HA 0.790 5.107 4.320 -0.005 0.000 0.313 198 A C -0.842 176.777 177.584 0.057 0.000 1.124 198 A CA -0.512 51.530 52.037 0.009 0.000 0.774 198 A CB 0.864 19.844 19.000 -0.032 0.000 1.198 198 A HN 0.943 nan 8.150 nan 0.000 0.465 199 H N 1.608 120.664 119.070 -0.024 0.000 3.287 199 H HA 0.405 4.957 4.556 -0.005 0.000 0.329 199 H C 0.769 176.090 175.328 -0.010 0.000 1.130 199 H CA 0.669 56.711 56.048 -0.011 0.000 1.593 199 H CB 1.252 31.012 29.762 -0.003 0.000 1.916 199 H HN 1.618 nan 8.280 nan 0.000 0.503 200 G N 3.274 112.083 108.800 0.015 0.000 2.536 200 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.280 200 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.280 200 G C 0.720 175.628 174.900 0.013 0.000 1.152 200 G CA 0.591 45.704 45.100 0.021 0.000 0.970 200 G HN 0.451 nan 8.290 nan 0.000 0.549 201 K N 1.256 121.667 120.400 0.019 0.000 2.404 201 K HA 0.363 4.680 4.320 -0.005 0.000 0.194 201 K C 0.840 177.445 176.600 0.007 0.000 1.023 201 K CA 0.825 57.117 56.287 0.008 0.000 1.094 201 K CB 0.344 32.848 32.500 0.007 0.000 0.841 201 K HN 0.445 nan 8.250 nan 0.000 0.523 202 T N 1.511 116.077 114.554 0.019 0.000 2.767 202 T HA 0.430 4.777 4.350 -0.005 0.000 0.288 202 T C -0.359 174.337 174.700 -0.006 0.000 0.963 202 T CA -0.357 61.749 62.100 0.010 0.000 1.019 202 T CB 1.050 69.932 68.868 0.023 0.000 0.923 202 T HN -0.117 nan 8.240 nan 0.000 0.468 203 I N 3.605 124.152 120.570 -0.038 0.000 2.569 203 I HA 0.410 4.577 4.170 -0.005 0.000 0.290 203 I C -0.541 175.501 176.117 -0.125 0.000 1.088 203 I CA -0.869 60.385 61.300 -0.076 0.000 1.047 203 I CB 2.038 39.995 38.000 -0.072 0.000 1.237 203 I HN 0.323 nan 8.210 nan 0.000 0.421 204 V N 6.399 126.189 119.914 -0.207 0.000 2.459 204 V HA 0.464 4.581 4.120 -0.005 0.000 0.295 204 V C -0.003 175.854 176.094 -0.396 0.000 1.029 204 V CA -0.793 61.330 62.300 -0.295 0.000 0.874 204 V CB 2.448 34.006 31.823 -0.442 0.000 0.985 204 V HN 0.419 nan 8.190 nan 0.000 0.438 205 V N 5.350 125.103 119.914 -0.268 0.000 2.370 205 V HA 0.390 4.507 4.120 -0.005 0.000 0.279 205 V C -0.399 175.624 176.094 -0.119 0.000 1.029 205 V CA -0.650 61.503 62.300 -0.245 0.000 0.870 205 V CB 0.787 32.544 31.823 -0.110 0.000 0.984 205 V HN 0.705 nan 8.190 nan 0.000 0.451 206 Y N 2.881 123.174 120.300 -0.012 0.000 2.326 206 Y HA 0.519 5.066 4.550 -0.005 0.000 0.333 206 Y C 1.346 177.257 175.900 0.019 0.000 1.240 206 Y CA 0.554 58.662 58.100 0.013 0.000 1.365 206 Y CB 0.923 39.393 38.460 0.016 0.000 1.289 206 Y HN 0.936 nan 8.280 nan 0.000 0.548 207 G N 0.000 108.925 108.800 0.208 0.000 5.446 207 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 207 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 207 G CA 0.000 45.169 45.100 0.116 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925